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 2phf_1_B 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 SFTSTLLYTA 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 0.000 176.318 176.300 0.030 0.000 2.045 2 D CA 0.000 54.026 54.000 0.043 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 3 S N 0.432 116.166 115.700 0.058 0.000 2.536 3 S HA 0.805 5.369 4.470 0.156 0.000 0.287 3 S C -1.118 173.536 174.600 0.091 0.000 1.101 3 S CA -0.783 57.448 58.200 0.053 0.000 0.950 3 S CB 2.922 66.134 63.200 0.020 0.000 1.056 3 S HN 0.103 nan 8.310 nan 0.000 0.481 4 L N 1.123 122.407 121.223 0.101 0.000 2.472 4 L HA 0.892 5.325 4.340 0.156 0.000 0.260 4 L C -0.966 175.946 176.870 0.070 0.000 0.963 4 L CA 0.146 55.073 54.840 0.144 0.000 0.829 4 L CB 2.097 44.307 42.059 0.251 0.000 1.348 4 L HN 1.037 nan 8.230 nan 0.000 0.408 5 S N 3.362 119.083 115.700 0.035 0.000 2.533 5 S HA 0.913 5.476 4.470 0.156 0.000 0.271 5 S C -1.636 172.902 174.600 -0.103 0.000 1.143 5 S CA -0.391 57.727 58.200 -0.136 0.000 0.891 5 S CB 0.931 64.058 63.200 -0.123 0.000 1.105 5 S HN 0.863 nan 8.310 nan 0.000 0.468 6 F N 0.266 120.074 119.950 -0.236 0.000 2.678 6 F HA 0.878 5.496 4.527 0.153 0.000 0.308 6 F C -0.357 175.211 175.800 -0.386 0.000 1.118 6 F CA -0.656 57.118 58.000 -0.378 0.000 0.959 6 F CB 0.980 39.591 39.000 -0.649 0.000 1.305 6 F HN 0.766 nan 8.300 nan 0.000 0.443 7 G N 1.144 109.846 108.800 -0.162 0.000 2.687 7 G HA2 0.622 4.676 3.960 0.156 0.000 0.301 7 G HA3 0.622 4.676 3.960 0.156 0.000 0.301 7 G C -2.365 172.371 174.900 -0.273 0.000 1.416 7 G CA -0.725 44.285 45.100 -0.149 0.000 1.005 7 G HN 0.520 nan 8.290 nan 0.000 0.509 8 F N 2.765 122.679 119.950 -0.061 0.000 2.359 8 F HA 0.354 4.991 4.527 0.182 0.000 0.370 8 F C -1.669 173.980 175.800 -0.251 0.000 1.077 8 F CA -2.111 55.742 58.000 -0.244 0.000 1.136 8 F CB 2.701 41.339 39.000 -0.603 0.000 1.387 8 F HN 0.299 nan 8.300 nan 0.000 0.468 9 P HA -0.059 nan 4.420 nan 0.000 0.220 9 P C 0.306 177.592 177.300 -0.022 0.000 1.148 9 P CA 1.274 64.373 63.100 -0.001 0.000 0.803 9 P CB 0.261 31.960 31.700 -0.001 0.000 0.782 10 T N -5.280 109.223 114.554 -0.085 0.000 2.762 10 T HA 0.529 4.973 4.350 0.156 0.000 0.301 10 T C -1.323 173.268 174.700 -0.181 0.000 1.299 10 T CA -0.722 61.345 62.100 -0.056 0.000 1.005 10 T CB 0.799 69.701 68.868 0.058 0.000 1.377 10 T HN -0.313 nan 8.240 nan 0.000 0.504 11 F N 1.475 121.547 119.950 0.203 0.000 2.453 11 F HA 0.484 5.121 4.527 0.184 0.000 0.358 11 F C -2.546 173.358 175.800 0.173 0.000 1.129 11 F CA -2.145 55.983 58.000 0.214 0.000 1.200 11 F CB 1.154 40.236 39.000 0.137 0.000 1.431 11 F HN 0.297 nan 8.300 nan 0.000 0.503 12 P HA -0.011 nan 4.420 nan 0.000 0.270 12 P C 0.994 178.423 177.300 0.214 0.000 1.223 12 P CA 0.249 63.473 63.100 0.207 0.000 0.785 12 P CB 1.050 32.846 31.700 0.160 0.000 0.923 13 S N 0.722 116.509 115.700 0.145 0.000 2.419 13 S HA -0.191 4.373 4.470 0.156 0.000 0.235 13 S C 0.822 175.490 174.600 0.113 0.000 1.019 13 S CA 1.276 59.540 58.200 0.108 0.000 0.982 13 S CB -0.929 62.308 63.200 0.061 0.000 0.789 13 S HN 0.516 nan 8.310 nan 0.000 0.490 14 D N 1.846 122.320 120.400 0.124 0.000 2.517 14 D HA 0.192 4.926 4.640 0.156 0.000 0.220 14 D C -0.424 175.974 176.300 0.165 0.000 1.158 14 D CA -0.143 53.926 54.000 0.116 0.000 0.992 14 D CB 0.099 40.952 40.800 0.088 0.000 1.058 14 D HN 0.206 nan 8.370 nan 0.000 0.516 15 Q N 2.111 122.034 119.800 0.205 0.000 2.245 15 Q HA 0.332 4.766 4.340 0.156 0.000 0.256 15 Q C 0.481 176.599 176.000 0.198 0.000 0.942 15 Q CA -0.509 55.455 55.803 0.268 0.000 0.896 15 Q CB 2.064 31.046 28.738 0.405 0.000 1.272 15 Q HN 0.288 nan 8.270 nan 0.000 0.442 16 K N 0.709 121.200 120.400 0.152 0.000 2.511 16 K HA 0.195 4.609 4.320 0.156 0.000 0.206 16 K C 0.235 176.833 176.600 -0.004 0.000 1.333 16 K CA 0.176 56.506 56.287 0.071 0.000 0.957 16 K CB 0.773 33.297 32.500 0.041 0.000 1.172 16 K HN 0.382 nan 8.250 nan 0.000 0.547 17 N N 1.117 119.804 118.700 -0.023 0.000 2.279 17 N HA 0.178 5.012 4.740 0.156 0.000 0.226 17 N C -0.292 175.023 175.510 -0.325 0.000 1.126 17 N CA 0.125 53.020 53.050 -0.257 0.000 0.846 17 N CB 0.910 39.146 38.487 -0.418 0.000 1.050 17 N HN 0.081 nan 8.380 nan 0.000 0.502 18 L N 0.941 122.061 121.223 -0.172 0.000 2.346 18 L HA 0.560 4.994 4.340 0.156 0.000 0.276 18 L C -0.086 176.540 176.870 -0.407 0.000 1.006 18 L CA -0.724 53.918 54.840 -0.329 0.000 0.817 18 L CB 2.274 44.026 42.059 -0.511 0.000 1.272 18 L HN -0.186 nan 8.230 nan 0.000 0.421 19 I N 2.573 122.914 120.570 -0.381 0.000 2.304 19 I HA 0.268 4.532 4.170 0.156 0.000 0.291 19 I C -0.778 175.143 176.117 -0.326 0.000 1.018 19 I CA -0.194 60.962 61.300 -0.239 0.000 1.260 19 I CB 0.823 38.737 38.000 -0.144 0.000 1.390 19 I HN 0.320 nan 8.210 nan 0.000 0.475 20 F N 5.085 125.014 119.950 -0.035 0.000 2.410 20 F HA 0.430 5.070 4.527 0.189 0.000 0.349 20 F C 0.381 176.160 175.800 -0.035 0.000 1.117 20 F CA -0.361 57.615 58.000 -0.039 0.000 1.104 20 F CB 1.086 40.060 39.000 -0.042 0.000 1.122 20 F HN 0.385 nan 8.300 nan 0.000 0.483 21 Q N 1.721 121.594 119.800 0.121 0.000 2.377 21 Q HA 0.639 5.073 4.340 0.156 0.000 0.271 21 Q C 0.457 176.482 176.000 0.042 0.000 1.077 21 Q CA -0.595 55.243 55.803 0.058 0.000 0.820 21 Q CB 2.514 31.263 28.738 0.018 0.000 1.347 21 Q HN 0.897 nan 8.270 nan 0.000 0.444 22 G N 2.182 110.992 108.800 0.017 0.000 2.527 22 G HA2 -0.293 3.761 3.960 0.156 0.000 0.268 22 G HA3 -0.293 3.761 3.960 0.156 0.000 0.268 22 G C -0.127 174.775 174.900 0.003 0.000 1.175 22 G CA 0.252 45.352 45.100 -0.001 0.000 0.962 22 G HN 0.745 nan 8.290 nan 0.000 0.560 23 D N 1.939 122.337 120.400 -0.005 0.000 2.339 23 D HA 0.419 5.153 4.640 0.156 0.000 0.217 23 D C 1.448 177.746 176.300 -0.003 0.000 1.050 23 D CA 0.837 54.830 54.000 -0.011 0.000 0.856 23 D CB -0.035 40.755 40.800 -0.016 0.000 0.922 23 D HN 0.856 nan 8.370 nan 0.000 0.518 24 A N 1.508 124.349 122.820 0.035 0.000 2.498 24 A HA 0.298 4.712 4.320 0.156 0.000 0.239 24 A C 0.508 178.114 177.584 0.037 0.000 1.068 24 A CA 0.267 52.352 52.037 0.079 0.000 0.766 24 A CB 0.201 19.297 19.000 0.161 0.000 1.003 24 A HN 0.252 nan 8.150 nan 0.000 0.497 25 Q N 1.016 120.801 119.800 -0.024 0.000 2.702 25 Q HA 0.507 4.941 4.340 0.156 0.000 0.289 25 Q C -1.615 174.315 176.000 -0.117 0.000 0.923 25 Q CA -1.046 54.613 55.803 -0.241 0.000 0.787 25 Q CB 0.639 29.232 28.738 -0.241 0.000 1.476 25 Q HN 0.434 nan 8.270 nan 0.000 0.402 26 I N 1.433 121.907 120.570 -0.161 0.000 2.428 26 I HA 0.429 4.693 4.170 0.156 0.000 0.289 26 I C -0.369 175.739 176.117 -0.015 0.000 1.019 26 I CA -0.064 61.222 61.300 -0.023 0.000 1.351 26 I CB 0.675 38.703 38.000 0.047 0.000 1.412 26 I HN 0.628 nan 8.210 nan 0.000 0.513 27 K N 5.321 125.736 120.400 0.024 0.000 2.565 27 K HA 0.267 4.681 4.320 0.156 0.000 0.251 27 K C -0.691 175.944 176.600 0.057 0.000 0.956 27 K CA -0.762 55.542 56.287 0.028 0.000 0.809 27 K CB 1.648 34.155 32.500 0.013 0.000 1.267 27 K HN 0.500 nan 8.250 nan 0.000 0.438 28 N N 3.432 122.168 118.700 0.060 0.000 2.714 28 N HA -0.207 4.627 4.740 0.156 0.000 0.253 28 N C -0.727 174.845 175.510 0.103 0.000 1.024 28 N CA 0.777 53.870 53.050 0.071 0.000 0.726 28 N CB -0.964 37.559 38.487 0.061 0.000 0.908 28 N HN 0.908 nan 8.380 nan 0.000 0.542 29 N N -3.143 115.633 118.700 0.128 0.000 2.708 29 N HA -0.232 4.602 4.740 0.156 0.000 0.251 29 N C -0.017 175.649 175.510 0.260 0.000 1.123 29 N CA 1.561 54.721 53.050 0.182 0.000 0.739 29 N CB -1.075 37.497 38.487 0.142 0.000 1.113 29 N HN 0.801 nan 8.380 nan 0.000 0.561 30 A N -0.891 122.064 122.820 0.225 0.000 2.556 30 A HA 0.713 5.127 4.320 0.156 0.000 0.294 30 A C -0.265 177.362 177.584 0.071 0.000 1.091 30 A CA -0.507 51.670 52.037 0.234 0.000 0.704 30 A CB 1.852 20.951 19.000 0.166 0.000 1.300 30 A HN -0.032 nan 8.150 nan 0.000 0.406 31 V N 2.495 122.335 119.914 -0.123 0.000 2.406 31 V HA 0.280 4.494 4.120 0.156 0.000 0.272 31 V C -0.470 175.567 176.094 -0.095 0.000 1.043 31 V CA -0.416 61.757 62.300 -0.213 0.000 0.915 31 V CB 1.176 32.682 31.823 -0.528 0.000 0.988 31 V HN 0.774 nan 8.190 nan 0.000 0.466 32 Q N 4.904 124.685 119.800 -0.032 0.000 2.421 32 Q HA 0.380 4.814 4.340 0.156 0.000 0.242 32 Q C 0.818 176.822 176.000 0.006 0.000 1.024 32 Q CA -0.154 55.652 55.803 0.006 0.000 0.891 32 Q CB 1.579 30.326 28.738 0.016 0.000 1.222 32 Q HN 0.691 nan 8.270 nan 0.000 0.483 33 L N 0.863 122.091 121.223 0.008 0.000 2.056 33 L HA -0.099 4.334 4.340 0.156 0.000 0.207 33 L C 1.166 178.043 176.870 0.012 0.000 1.078 33 L CA 1.168 56.004 54.840 -0.006 0.000 0.749 33 L CB -0.208 41.824 42.059 -0.046 0.000 0.901 33 L HN 0.486 nan 8.230 nan 0.000 0.433 34 T N -2.477 112.120 114.554 0.071 0.000 2.929 34 T HA 0.263 4.707 4.350 0.156 0.000 0.284 34 T C -0.211 174.523 174.700 0.056 0.000 1.014 34 T CA -0.901 61.245 62.100 0.077 0.000 1.051 34 T CB 2.247 71.230 68.868 0.192 0.000 1.028 34 T HN -0.036 nan 8.240 nan 0.000 0.485 35 K N 1.225 121.639 120.400 0.025 0.000 2.436 35 K HA 0.302 4.716 4.320 0.156 0.000 0.275 35 K C -0.122 176.477 176.600 -0.002 0.000 0.999 35 K CA -0.157 56.129 56.287 -0.001 0.000 0.980 35 K CB 0.129 32.616 32.500 -0.022 0.000 0.919 35 K HN 0.941 nan 8.250 nan 0.000 0.484 36 T N 0.472 115.019 114.554 -0.012 0.000 2.900 36 T HA 0.266 4.710 4.350 0.156 0.000 0.295 36 T C -0.558 174.126 174.700 -0.028 0.000 1.044 36 T CA -1.120 60.971 62.100 -0.015 0.000 0.995 36 T CB 1.387 70.259 68.868 0.006 0.000 1.072 36 T HN 0.663 nan 8.240 nan 0.000 0.473 37 D N 1.181 121.559 120.400 -0.036 0.000 2.356 37 D HA 0.210 4.944 4.640 0.156 0.000 0.258 37 D C 1.791 178.078 176.300 -0.022 0.000 1.279 37 D CA -0.013 53.965 54.000 -0.036 0.000 1.016 37 D CB 0.041 40.815 40.800 -0.043 0.000 1.107 37 D HN 0.541 nan 8.370 nan 0.000 0.544 38 S N -0.787 114.901 115.700 -0.020 0.000 2.383 38 S HA -0.233 4.330 4.470 0.156 0.000 0.229 38 S C 1.251 175.847 174.600 -0.006 0.000 1.030 38 S CA 0.867 59.059 58.200 -0.013 0.000 1.002 38 S CB -0.688 62.505 63.200 -0.013 0.000 0.829 38 S HN 0.511 nan 8.310 nan 0.000 0.467 39 N N 1.568 120.265 118.700 -0.005 0.000 2.461 39 N HA 0.146 4.980 4.740 0.156 0.000 0.188 39 N C 1.256 176.770 175.510 0.008 0.000 1.134 39 N CA 0.788 53.840 53.050 0.002 0.000 0.878 39 N CB 0.127 38.617 38.487 0.004 0.000 0.972 39 N HN 0.736 nan 8.380 nan 0.000 0.456 40 G N 0.890 109.693 108.800 0.005 0.000 2.148 40 G HA2 -0.273 3.780 3.960 0.156 0.000 0.254 40 G HA3 -0.273 3.780 3.960 0.156 0.000 0.254 40 G C -0.193 174.718 174.900 0.019 0.000 0.981 40 G CA -0.129 44.978 45.100 0.012 0.000 0.670 40 G HN 0.375 nan 8.290 nan 0.000 0.528 41 N N 1.818 120.525 118.700 0.013 0.000 2.524 41 N HA 0.544 5.378 4.740 0.156 0.000 0.283 41 N C -2.041 173.476 175.510 0.011 0.000 1.142 41 N CA -1.202 51.864 53.050 0.026 0.000 0.984 41 N CB 1.494 39.998 38.487 0.027 0.000 1.155 41 N HN 0.152 nan 8.380 nan 0.000 0.467 42 P HA 0.050 nan 4.420 nan 0.000 0.271 42 P C -0.825 176.361 177.300 -0.190 0.000 1.218 42 P CA -0.254 62.879 63.100 0.055 0.000 0.780 42 P CB 0.905 32.739 31.700 0.223 0.000 0.901 43 V N -0.806 118.943 119.914 -0.276 0.000 3.001 43 V HA 0.872 5.086 4.120 0.156 0.000 0.314 43 V C -0.035 175.811 176.094 -0.414 0.000 1.099 43 V CA -1.365 60.602 62.300 -0.555 0.000 0.989 43 V CB 1.240 32.891 31.823 -0.286 0.000 1.040 43 V HN 0.712 nan 8.190 nan 0.000 0.434 44 A N 1.095 123.652 122.820 -0.438 0.000 2.280 44 A HA 0.643 5.057 4.320 0.156 0.000 0.268 44 A C 0.867 178.425 177.584 -0.043 0.000 1.111 44 A CA 0.338 52.333 52.037 -0.070 0.000 0.814 44 A CB -0.191 18.823 19.000 0.024 0.000 1.093 44 A HN 2.206 nan 8.150 nan 0.000 0.498 45 S N -0.856 114.845 115.700 0.001 0.000 3.484 45 S HA -0.107 4.457 4.470 0.156 0.000 0.384 45 S C -0.042 174.548 174.600 -0.017 0.000 0.932 45 S CA 1.115 59.309 58.200 -0.010 0.000 1.293 45 S CB -1.621 61.568 63.200 -0.019 0.000 0.919 45 S HN 1.633 nan 8.310 nan 0.000 0.540 46 T N 0.406 114.957 114.554 -0.006 0.000 2.933 46 T HA 0.672 5.116 4.350 0.156 0.000 0.305 46 T C -0.878 173.810 174.700 -0.021 0.000 1.092 46 T CA -0.445 61.648 62.100 -0.011 0.000 1.008 46 T CB 1.600 70.467 68.868 -0.001 0.000 1.102 46 T HN 0.288 nan 8.240 nan 0.000 0.469 47 V N 2.572 122.465 119.914 -0.035 0.000 2.888 47 V HA 0.949 5.163 4.120 0.156 0.000 0.309 47 V C 0.341 176.403 176.094 -0.054 0.000 1.114 47 V CA -0.493 61.771 62.300 -0.061 0.000 0.940 47 V CB 2.034 33.817 31.823 -0.066 0.000 1.021 47 V HN 1.246 nan 8.190 nan 0.000 0.426 48 G N 3.225 111.983 108.800 -0.070 0.000 2.742 48 G HA2 0.793 4.847 3.960 0.156 0.000 0.296 48 G HA3 0.793 4.847 3.960 0.156 0.000 0.296 48 G C -1.577 173.295 174.900 -0.046 0.000 1.436 48 G CA -0.803 44.274 45.100 -0.038 0.000 0.928 48 G HN 0.611 nan 8.290 nan 0.000 0.520 49 R N -0.120 120.375 120.500 -0.009 0.000 2.774 49 R HA 0.724 5.158 4.340 0.156 0.000 0.272 49 R C -0.909 175.395 176.300 0.007 0.000 1.000 49 R CA -0.971 55.138 56.100 0.016 0.000 0.906 49 R CB 2.486 32.806 30.300 0.034 0.000 1.227 49 R HN 0.734 nan 8.270 nan 0.000 0.468 50 I N -1.386 119.173 120.570 -0.017 0.000 2.769 50 I HA 0.651 4.914 4.170 0.156 0.000 0.298 50 I C -1.294 174.756 176.117 -0.112 0.000 1.128 50 I CA -1.177 60.024 61.300 -0.164 0.000 1.031 50 I CB 2.237 40.050 38.000 -0.312 0.000 1.235 50 I HN 0.355 nan 8.210 nan 0.000 0.423 51 L N 3.876 125.013 121.223 -0.142 0.000 2.409 51 L HA 0.505 4.939 4.340 0.156 0.000 0.262 51 L C -1.064 175.809 176.870 0.005 0.000 0.992 51 L CA -0.643 54.149 54.840 -0.081 0.000 0.817 51 L CB 2.620 44.606 42.059 -0.121 0.000 1.350 51 L HN 0.559 nan 8.230 nan 0.000 0.411 52 F N 0.942 120.882 119.950 -0.015 0.000 2.443 52 F HA 0.120 4.729 4.527 0.136 0.000 0.353 52 F C 1.530 177.253 175.800 -0.128 0.000 1.101 52 F CA 0.229 58.160 58.000 -0.115 0.000 1.226 52 F CB 1.554 40.379 39.000 -0.291 0.000 1.140 52 F HN 0.654 nan 8.300 nan 0.000 0.557 53 S N 4.351 119.624 115.700 -0.712 0.000 2.370 53 S HA -0.046 4.518 4.470 0.156 0.000 0.226 53 S C 1.083 175.488 174.600 -0.326 0.000 1.033 53 S CA 0.457 58.376 58.200 -0.469 0.000 1.011 53 S CB -0.856 62.062 63.200 -0.471 0.000 0.852 53 S HN 0.835 nan 8.310 nan 0.000 0.457 54 A N 2.002 124.582 122.820 -0.399 0.000 2.477 54 A HA 0.362 4.776 4.320 0.156 0.000 0.246 54 A C 0.246 177.926 177.584 0.160 0.000 1.078 54 A CA -0.418 51.615 52.037 -0.006 0.000 0.770 54 A CB 0.023 19.152 19.000 0.216 0.000 1.011 54 A HN 0.618 nan 8.150 nan 0.000 0.494 55 Q N 0.750 120.642 119.800 0.153 0.000 2.293 55 Q HA 0.433 4.867 4.340 0.156 0.000 0.251 55 Q C -0.692 175.550 176.000 0.404 0.000 0.930 55 Q CA -0.423 55.526 55.803 0.244 0.000 0.893 55 Q CB 1.516 30.379 28.738 0.209 0.000 1.215 55 Q HN 0.532 nan 8.270 nan 0.000 0.425 56 V N 1.875 121.977 119.914 0.312 0.000 2.481 56 V HA 0.095 4.309 4.120 0.156 0.000 0.286 56 V C -0.274 175.873 176.094 0.088 0.000 1.042 56 V CA -0.495 61.945 62.300 0.234 0.000 0.928 56 V CB 1.143 33.055 31.823 0.149 0.000 0.986 56 V HN 0.737 nan 8.190 nan 0.000 0.462 57 H N 3.939 122.811 119.070 -0.329 0.000 2.872 57 H HA 0.188 4.837 4.556 0.155 0.000 0.273 57 H C 0.702 175.806 175.328 -0.372 0.000 1.205 57 H CA -0.716 54.788 56.048 -0.908 0.000 1.342 57 H CB 1.074 30.116 29.762 -1.200 0.000 1.469 57 H HN 0.623 nan 8.280 nan 0.000 0.487 58 L N 7.122 128.281 121.223 -0.107 0.000 2.072 58 L HA 0.018 4.452 4.340 0.156 0.000 0.205 58 L C 0.021 176.984 176.870 0.155 0.000 1.079 58 L CA 1.026 55.924 54.840 0.097 0.000 0.752 58 L CB 0.038 42.227 42.059 0.216 0.000 0.906 58 L HN 0.622 nan 8.230 nan 0.000 0.436 59 W N -1.358 119.813 121.300 -0.214 0.000 3.074 59 W HA 0.517 5.268 4.660 0.152 0.000 0.332 59 W C -1.168 175.154 176.519 -0.329 0.000 1.253 59 W CA -0.950 56.259 57.345 -0.226 0.000 1.180 59 W CB 0.735 30.155 29.460 -0.067 0.000 1.445 59 W HN -0.064 nan 8.180 nan 0.000 0.573 60 E N 2.107 122.237 120.200 -0.117 0.000 2.283 60 E HA 0.146 4.590 4.350 0.156 0.000 0.258 60 E C 0.659 177.305 176.600 0.076 0.000 0.893 60 E CA -0.320 55.961 56.400 -0.198 0.000 0.798 60 E CB 2.424 31.960 29.700 -0.273 0.000 1.242 60 E HN 0.538 nan 8.360 nan 0.000 0.414 61 K N 1.988 122.413 120.400 0.041 0.000 2.009 61 K HA -0.182 4.232 4.320 0.156 0.000 0.210 61 K C 1.786 178.479 176.600 0.155 0.000 1.049 61 K CA 2.252 58.676 56.287 0.229 0.000 0.929 61 K CB -0.063 32.542 32.500 0.176 0.000 0.714 61 K HN 0.508 nan 8.250 nan 0.000 0.440 62 S N -0.056 115.703 115.700 0.099 0.000 2.420 62 S HA -0.159 4.405 4.470 0.156 0.000 0.237 62 S C 1.759 176.424 174.600 0.107 0.000 1.023 62 S CA 1.673 59.930 58.200 0.095 0.000 0.991 62 S CB -0.368 62.881 63.200 0.082 0.000 0.792 62 S HN 0.447 nan 8.310 nan 0.000 0.488 63 S N 0.213 115.982 115.700 0.114 0.000 2.629 63 S HA 0.337 4.901 4.470 0.156 0.000 0.236 63 S C 0.693 175.404 174.600 0.186 0.000 1.010 63 S CA 0.313 58.605 58.200 0.154 0.000 0.981 63 S CB -0.227 63.060 63.200 0.144 0.000 0.919 63 S HN 1.472 nan 8.310 nan 0.000 0.514 64 S N 0.478 116.277 115.700 0.166 0.000 3.549 64 S HA -0.245 4.319 4.470 0.156 0.000 0.366 64 S C -0.004 174.692 174.600 0.159 0.000 1.012 64 S CA 0.563 58.868 58.200 0.175 0.000 1.141 64 S CB -2.275 61.014 63.200 0.149 0.000 0.910 64 S HN 0.802 nan 8.310 nan 0.000 0.471 65 R N -0.349 120.209 120.500 0.097 0.000 2.598 65 R HA 0.809 5.243 4.340 0.156 0.000 0.279 65 R C -0.513 175.819 176.300 0.054 0.000 0.984 65 R CA -0.772 55.325 56.100 -0.006 0.000 0.999 65 R CB 1.734 31.905 30.300 -0.215 0.000 1.114 65 R HN 0.242 nan 8.270 nan 0.000 0.493 66 V N 1.135 121.076 119.914 0.045 0.000 2.760 66 V HA 0.466 4.680 4.120 0.156 0.000 0.309 66 V C -0.274 175.884 176.094 0.107 0.000 1.077 66 V CA -1.126 61.256 62.300 0.136 0.000 0.910 66 V CB 1.892 33.817 31.823 0.169 0.000 1.008 66 V HN 0.954 nan 8.190 nan 0.000 0.424 67 A N 2.844 125.770 122.820 0.177 0.000 2.371 67 A HA 0.569 4.983 4.320 0.156 0.000 0.257 67 A C 0.046 177.781 177.584 0.252 0.000 1.089 67 A CA -0.058 52.087 52.037 0.180 0.000 0.794 67 A CB 0.009 19.142 19.000 0.222 0.000 1.029 67 A HN 0.968 nan 8.150 nan 0.000 0.488 68 N N 0.879 119.646 118.700 0.112 0.000 2.425 68 N HA 0.599 5.433 4.740 0.156 0.000 0.268 68 N C -0.965 174.589 175.510 0.073 0.000 0.991 68 N CA -0.461 52.592 53.050 0.005 0.000 0.931 68 N CB 0.415 38.855 38.487 -0.078 0.000 1.130 68 N HN 0.511 nan 8.380 nan 0.000 0.493 69 F N 0.317 120.298 119.950 0.051 0.000 2.603 69 F HA 0.660 5.289 4.527 0.170 0.000 0.317 69 F C -1.145 174.573 175.800 -0.136 0.000 1.066 69 F CA -0.904 57.020 58.000 -0.126 0.000 0.941 69 F CB 1.406 40.352 39.000 -0.091 0.000 1.291 69 F HN 0.365 nan 8.300 nan 0.000 0.472 70 Q N 1.091 120.882 119.800 -0.015 0.000 2.315 70 Q HA 0.554 4.988 4.340 0.156 0.000 0.273 70 Q C -1.604 174.357 176.000 -0.064 0.000 1.053 70 Q CA -1.092 54.710 55.803 -0.003 0.000 0.817 70 Q CB 2.433 31.117 28.738 -0.089 0.000 1.326 70 Q HN 0.816 nan 8.270 nan 0.000 0.423 71 S N 1.912 117.700 115.700 0.146 0.000 2.707 71 S HA 0.303 4.867 4.470 0.156 0.000 0.303 71 S C -1.402 173.368 174.600 0.283 0.000 1.132 71 S CA -0.447 57.917 58.200 0.274 0.000 1.046 71 S CB 1.119 64.415 63.200 0.160 0.000 1.004 71 S HN 0.478 nan 8.310 nan 0.000 0.483 72 Q N 4.311 124.314 119.800 0.339 0.000 2.316 72 Q HA 0.640 5.074 4.340 0.156 0.000 0.264 72 Q C -1.438 174.854 176.000 0.487 0.000 0.987 72 Q CA -0.548 55.383 55.803 0.215 0.000 0.852 72 Q CB 1.238 30.041 28.738 0.108 0.000 1.287 72 Q HN 0.740 nan 8.270 nan 0.000 0.448 73 F N -0.681 119.419 119.950 0.251 0.000 2.713 73 F HA 0.707 5.352 4.527 0.196 0.000 0.311 73 F C -1.291 174.597 175.800 0.146 0.000 1.141 73 F CA -1.000 57.162 58.000 0.269 0.000 0.939 73 F CB 1.025 40.217 39.000 0.320 0.000 1.325 73 F HN 0.349 nan 8.300 nan 0.000 0.453 74 S N 1.263 117.175 115.700 0.354 0.000 2.549 74 S HA 0.921 5.485 4.470 0.156 0.000 0.280 74 S C -1.278 173.482 174.600 0.267 0.000 1.109 74 S CA -0.608 57.683 58.200 0.152 0.000 0.905 74 S CB 2.061 65.303 63.200 0.069 0.000 1.081 74 S HN 1.480 nan 8.310 nan 0.000 0.477 75 F N -0.801 119.195 119.950 0.076 0.000 2.685 75 F HA 0.914 5.545 4.527 0.174 0.000 0.315 75 F C -0.900 174.951 175.800 0.085 0.000 1.126 75 F CA -0.728 57.308 58.000 0.059 0.000 0.950 75 F CB 1.258 40.271 39.000 0.022 0.000 1.360 75 F HN 0.861 nan 8.300 nan 0.000 0.469 76 S N 1.184 117.083 115.700 0.331 0.000 2.546 76 S HA 0.845 5.409 4.470 0.156 0.000 0.274 76 S C -1.706 173.078 174.600 0.308 0.000 1.121 76 S CA -0.851 57.486 58.200 0.228 0.000 0.887 76 S CB 1.764 65.041 63.200 0.129 0.000 1.094 76 S HN 0.892 nan 8.310 nan 0.000 0.474 77 L N 1.494 122.873 121.223 0.260 0.000 2.362 77 L HA 0.736 5.170 4.340 0.156 0.000 0.271 77 L C -0.410 176.510 176.870 0.082 0.000 1.002 77 L CA -0.689 54.245 54.840 0.156 0.000 0.818 77 L CB 2.176 44.366 42.059 0.219 0.000 1.298 77 L HN 0.817 nan 8.230 nan 0.000 0.420 78 K N 1.339 121.755 120.400 0.026 0.000 2.525 78 K HA 0.678 5.092 4.320 0.156 0.000 0.254 78 K C -1.603 175.008 176.600 0.017 0.000 0.934 78 K CA -0.327 55.976 56.287 0.028 0.000 0.802 78 K CB 2.277 34.801 32.500 0.039 0.000 1.295 78 K HN 0.549 nan 8.250 nan 0.000 0.433 79 S N 3.271 118.980 115.700 0.015 0.000 2.548 79 S HA 0.372 4.936 4.470 0.156 0.000 0.278 79 S C -2.375 172.224 174.600 -0.002 0.000 1.150 79 S CA -1.013 57.193 58.200 0.010 0.000 0.907 79 S CB 1.407 64.585 63.200 -0.036 0.000 1.108 79 S HN 0.604 nan 8.310 nan 0.000 0.459 80 P HA 0.132 nan 4.420 nan 0.000 0.233 80 P C 0.217 177.500 177.300 -0.027 0.000 1.167 80 P CA 0.228 63.332 63.100 0.008 0.000 0.770 80 P CB 0.064 31.789 31.700 0.042 0.000 0.837 81 L N 0.583 121.757 121.223 -0.083 0.000 2.453 81 L HA 0.127 4.561 4.340 0.156 0.000 0.261 81 L C 1.997 178.827 176.870 -0.066 0.000 1.179 81 L CA -0.163 54.609 54.840 -0.114 0.000 0.813 81 L CB 0.562 42.470 42.059 -0.253 0.000 1.110 81 L HN -0.090 nan 8.230 nan 0.000 0.466 82 S N -0.453 115.219 115.700 -0.047 0.000 2.527 82 S HA -0.034 4.530 4.470 0.156 0.000 0.222 82 S C 0.597 175.193 174.600 -0.007 0.000 0.985 82 S CA 0.227 58.413 58.200 -0.022 0.000 0.921 82 S CB -0.386 62.805 63.200 -0.015 0.000 0.772 82 S HN 0.825 nan 8.310 nan 0.000 0.529 83 N N 1.200 119.894 118.700 -0.010 0.000 2.679 83 N HA 0.348 5.182 4.740 0.156 0.000 0.302 83 N C 0.010 175.560 175.510 0.065 0.000 1.941 83 N CA -0.385 52.696 53.050 0.051 0.000 0.875 83 N CB 0.051 38.590 38.487 0.087 0.000 1.278 83 N HN 0.220 nan 8.380 nan 0.000 0.490 84 G N -0.147 108.665 108.800 0.021 0.000 2.414 84 G HA2 0.486 4.540 3.960 0.156 0.000 0.236 84 G HA3 0.486 4.540 3.960 0.156 0.000 0.236 84 G C -0.379 174.585 174.900 0.106 0.000 1.293 84 G CA 0.110 45.206 45.100 -0.006 0.000 0.869 84 G HN 0.685 nan 8.290 nan 0.000 0.556 85 A N 1.523 124.379 122.820 0.060 0.000 2.569 85 A HA 0.718 5.132 4.320 0.156 0.000 0.290 85 A C 0.279 177.995 177.584 0.219 0.000 1.136 85 A CA -0.594 51.516 52.037 0.122 0.000 0.710 85 A CB 1.465 20.343 19.000 -0.203 0.000 1.303 85 A HN 0.520 nan 8.150 nan 0.000 0.413 86 D N -0.470 120.099 120.400 0.282 0.000 2.454 86 D HA 0.392 5.126 4.640 0.156 0.000 0.214 86 D C 0.689 177.183 176.300 0.322 0.000 1.088 86 D CA 1.505 55.651 54.000 0.243 0.000 0.855 86 D CB 1.217 42.100 40.800 0.139 0.000 1.025 86 D HN 1.171 nan 8.370 nan 0.000 0.502 87 G N 1.046 110.091 108.800 0.409 0.000 2.339 87 G HA2 0.105 4.159 3.960 0.156 0.000 0.381 87 G HA3 0.105 4.159 3.960 0.156 0.000 0.381 87 G C -1.829 173.133 174.900 0.104 0.000 1.400 87 G CA -0.788 44.517 45.100 0.342 0.000 1.002 87 G HN 0.091 nan 8.290 nan 0.000 0.633 88 I N 0.083 120.718 120.570 0.108 0.000 2.785 88 I HA 0.858 5.122 4.170 0.156 0.000 0.302 88 I C -0.115 176.031 176.117 0.049 0.000 1.069 88 I CA -0.968 60.297 61.300 -0.058 0.000 1.045 88 I CB 1.931 39.787 38.000 -0.239 0.000 1.236 88 I HN 1.556 nan 8.210 nan 0.000 0.429 89 A N 5.675 128.521 122.820 0.044 0.000 2.486 89 A HA 0.612 5.026 4.320 0.156 0.000 0.300 89 A C -1.663 175.977 177.584 0.094 0.000 1.048 89 A CA -0.433 51.677 52.037 0.122 0.000 0.696 89 A CB 1.262 20.270 19.000 0.014 0.000 1.278 89 A HN 0.631 nan 8.150 nan 0.000 0.405 90 F N 3.373 123.269 119.950 -0.091 0.000 2.408 90 F HA 0.768 5.388 4.527 0.156 0.000 0.344 90 F C -0.856 174.849 175.800 -0.158 0.000 1.112 90 F CA -1.503 56.148 58.000 -0.581 0.000 1.096 90 F CB 0.678 39.319 39.000 -0.598 0.000 1.129 90 F HN 0.596 nan 8.300 nan 0.000 0.486 91 F N 5.038 124.232 119.950 -1.260 0.000 2.643 91 F HA 0.821 5.262 4.527 -0.143 0.000 0.314 91 F C -1.998 173.253 175.800 -0.915 0.000 1.096 91 F CA -2.145 55.308 58.000 -0.912 0.000 0.953 91 F CB 1.089 39.782 39.000 -0.510 0.000 1.345 91 F HN 0.290 nan 8.300 nan 0.000 0.468 92 I N 2.011 122.249 120.570 -0.554 0.000 2.499 92 I HA 0.799 5.063 4.170 0.156 0.000 0.288 92 I C -0.531 175.469 176.117 -0.194 0.000 1.048 92 I CA -0.825 60.188 61.300 -0.478 0.000 1.062 92 I CB 1.555 39.348 38.000 -0.346 0.000 1.238 92 I HN 1.060 nan 8.210 nan 0.000 0.426 93 A N 6.827 129.540 122.820 -0.180 0.000 2.583 93 A HA 0.904 5.318 4.320 0.156 0.000 0.289 93 A C -2.985 174.580 177.584 -0.033 0.000 1.151 93 A CA -1.663 50.354 52.037 -0.034 0.000 0.695 93 A CB 1.491 20.547 19.000 0.094 0.000 1.290 93 A HN 0.373 nan 8.150 nan 0.000 0.419 94 P HA 0.201 nan 4.420 nan 0.000 0.268 94 P C -2.021 175.278 177.300 -0.003 0.000 1.208 94 P CA -0.700 62.410 63.100 0.016 0.000 0.777 94 P CB 0.235 31.946 31.700 0.019 0.000 0.875 95 P HA -0.195 nan 4.420 nan 0.000 0.217 95 P C 0.574 177.856 177.300 -0.030 0.000 1.148 95 P CA 1.557 64.647 63.100 -0.016 0.000 0.828 95 P CB -0.235 31.458 31.700 -0.012 0.000 0.783 96 D N -2.557 117.829 120.400 -0.024 0.000 2.319 96 D HA -0.017 4.717 4.640 0.156 0.000 0.230 96 D C 0.329 176.616 176.300 -0.022 0.000 1.094 96 D CA 0.143 54.127 54.000 -0.028 0.000 0.856 96 D CB -1.376 39.407 40.800 -0.028 0.000 0.915 96 D HN -0.005 nan 8.370 nan 0.000 0.517 97 T N 0.656 115.203 114.554 -0.012 0.000 2.908 97 T HA 0.280 4.724 4.350 0.156 0.000 0.301 97 T C 0.174 174.870 174.700 -0.007 0.000 1.019 97 T CA 0.333 62.431 62.100 -0.004 0.000 1.152 97 T CB 0.250 69.148 68.868 0.049 0.000 0.966 97 T HN 0.424 nan 8.240 nan 0.000 0.540 98 T N 2.462 116.997 114.554 -0.032 0.000 2.887 98 T HA 0.586 5.029 4.350 0.156 0.000 0.292 98 T C 0.066 174.722 174.700 -0.073 0.000 1.087 98 T CA -1.034 61.043 62.100 -0.039 0.000 1.009 98 T CB 0.762 69.608 68.868 -0.036 0.000 1.203 98 T HN 0.555 nan 8.240 nan 0.000 0.518 99 I N 2.982 123.508 120.570 -0.074 0.000 2.581 99 I HA 0.209 4.472 4.170 0.156 0.000 0.285 99 I C -1.889 174.174 176.117 -0.090 0.000 1.129 99 I CA -1.640 59.599 61.300 -0.102 0.000 1.397 99 I CB 0.178 38.128 38.000 -0.082 0.000 1.399 99 I HN 0.489 nan 8.210 nan 0.000 0.537 100 P HA 0.001 nan 4.420 nan 0.000 0.269 100 P C -0.230 177.036 177.300 -0.056 0.000 1.209 100 P CA -0.289 62.763 63.100 -0.080 0.000 0.776 100 P CB 0.598 32.241 31.700 -0.095 0.000 0.876 101 S N 1.591 117.268 115.700 -0.040 0.000 2.525 101 S HA 0.351 4.915 4.470 0.156 0.000 0.285 101 S C 1.324 175.911 174.600 -0.022 0.000 1.283 101 S CA 0.742 58.925 58.200 -0.028 0.000 1.072 101 S CB -1.320 61.867 63.200 -0.021 0.000 0.867 101 S HN 0.914 nan 8.310 nan 0.000 0.492 102 G N 3.389 112.178 108.800 -0.019 0.000 2.176 102 G HA2 -0.268 3.786 3.960 0.156 0.000 0.252 102 G HA3 -0.268 3.786 3.960 0.156 0.000 0.252 102 G C 0.500 175.396 174.900 -0.007 0.000 1.024 102 G CA 0.559 45.654 45.100 -0.009 0.000 0.755 102 G HN 1.516 nan 8.290 nan 0.000 0.507 103 S N -0.621 115.065 115.700 -0.023 0.000 2.660 103 S HA 0.541 5.105 4.470 0.156 0.000 0.227 103 S C 1.408 175.995 174.600 -0.021 0.000 0.948 103 S CA 0.574 58.759 58.200 -0.026 0.000 0.948 103 S CB 0.636 63.794 63.200 -0.069 0.000 0.779 103 S HN 1.440 nan 8.310 nan 0.000 0.487 104 G N 0.542 109.336 108.800 -0.010 0.000 2.611 104 G HA2 0.496 4.549 3.960 0.156 0.000 0.273 104 G HA3 0.496 4.549 3.960 0.156 0.000 0.273 104 G C 0.897 175.810 174.900 0.023 0.000 1.305 104 G CA -0.124 44.971 45.100 -0.007 0.000 1.010 104 G HN 1.090 nan 8.290 nan 0.000 0.509 105 G N -0.342 108.468 108.800 0.016 0.000 2.622 105 G HA2 -0.037 4.016 3.960 0.156 0.000 0.307 105 G HA3 -0.037 4.016 3.960 0.156 0.000 0.307 105 G C 1.581 176.541 174.900 0.100 0.000 1.226 105 G CA 1.085 46.204 45.100 0.032 0.000 0.997 105 G HN 1.844 nan 8.290 nan 0.000 0.551 106 G N -0.176 108.746 108.800 0.203 0.000 2.535 106 G HA2 0.166 4.220 3.960 0.156 0.000 0.218 106 G HA3 0.166 4.220 3.960 0.156 0.000 0.218 106 G C 1.636 176.732 174.900 0.326 0.000 1.122 106 G CA 1.174 46.506 45.100 0.386 0.000 0.769 106 G HN 0.712 nan 8.290 nan 0.000 0.549 107 L N -0.137 121.183 121.223 0.162 0.000 2.599 107 L HA 0.279 4.713 4.340 0.156 0.000 0.230 107 L C 1.095 178.002 176.870 0.062 0.000 1.141 107 L CA -0.126 54.746 54.840 0.053 0.000 0.877 107 L CB -0.207 41.866 42.059 0.024 0.000 1.009 107 L HN 0.148 nan 8.230 nan 0.000 0.447 108 L N 0.358 121.604 121.223 0.038 0.000 4.137 108 L HA -0.316 4.117 4.340 0.156 0.000 0.421 108 L C 1.220 178.004 176.870 -0.142 0.000 1.162 108 L CA 0.424 55.239 54.840 -0.041 0.000 0.978 108 L CB -2.469 39.579 42.059 -0.019 0.000 1.957 108 L HN 0.574 nan 8.230 nan 0.000 0.978 109 G N -1.001 107.722 108.800 -0.128 0.000 2.155 109 G HA2 -0.332 3.722 3.960 0.156 0.000 0.257 109 G HA3 -0.332 3.722 3.960 0.156 0.000 0.257 109 G C 0.639 175.345 174.900 -0.323 0.000 0.983 109 G CA 0.594 45.578 45.100 -0.192 0.000 0.676 109 G HN 0.445 nan 8.290 nan 0.000 0.528 110 L N -2.248 118.764 121.223 -0.351 0.000 2.500 110 L HA 0.481 4.915 4.340 0.156 0.000 0.219 110 L C 0.710 177.107 176.870 -0.790 0.000 1.057 110 L CA 0.216 54.655 54.840 -0.669 0.000 0.854 110 L CB 0.191 41.770 42.059 -0.801 0.000 1.078 110 L HN 0.151 nan 8.230 nan 0.000 0.480 111 F N -0.386 119.435 119.950 -0.214 0.000 2.593 111 F HA 0.671 5.305 4.527 0.178 0.000 0.320 111 F C 0.339 176.052 175.800 -0.147 0.000 1.060 111 F CA -1.143 56.748 58.000 -0.182 0.000 0.940 111 F CB 1.178 40.047 39.000 -0.218 0.000 1.268 111 F HN -0.302 nan 8.300 nan 0.000 0.475 112 A N 2.007 124.875 122.820 0.079 0.000 2.304 112 A HA 0.587 5.001 4.320 0.156 0.000 0.301 112 A C -2.042 175.551 177.584 0.015 0.000 1.132 112 A CA -1.522 50.528 52.037 0.021 0.000 0.819 112 A CB 0.591 19.593 19.000 0.003 0.000 1.094 112 A HN 0.591 nan 8.150 nan 0.000 0.492 113 P HA -0.163 nan 4.420 nan 0.000 0.215 113 P C 1.695 178.987 177.300 -0.013 0.000 1.157 113 P CA 2.128 65.224 63.100 -0.007 0.000 0.874 113 P CB 0.158 31.867 31.700 0.015 0.000 0.790 114 G N -1.247 107.550 108.800 -0.004 0.000 2.450 114 G HA2 -0.206 3.848 3.960 0.156 0.000 0.220 114 G HA3 -0.206 3.848 3.960 0.156 0.000 0.220 114 G C 1.066 175.959 174.900 -0.012 0.000 1.130 114 G CA 1.720 46.818 45.100 -0.004 0.000 0.760 114 G HN 0.434 nan 8.290 nan 0.000 0.557 115 T N -3.583 110.964 114.554 -0.012 0.000 3.231 115 T HA 0.618 5.062 4.350 0.156 0.000 0.292 115 T C 1.901 176.577 174.700 -0.040 0.000 1.001 115 T CA 0.841 62.932 62.100 -0.015 0.000 0.920 115 T CB 0.782 69.657 68.868 0.012 0.000 1.140 115 T HN 0.249 nan 8.240 nan 0.000 0.525 116 A N 1.970 124.728 122.820 -0.104 0.000 2.032 116 A HA -0.110 4.304 4.320 0.156 0.000 0.221 116 A C 2.069 179.360 177.584 -0.488 0.000 1.165 116 A CA 1.279 53.133 52.037 -0.304 0.000 0.645 116 A CB -0.443 18.312 19.000 -0.408 0.000 0.807 116 A HN 0.641 nan 8.150 nan 0.000 0.453 117 Q N -1.070 118.556 119.800 -0.291 0.000 2.159 117 Q HA 0.115 4.549 4.340 0.156 0.000 0.217 117 Q C -0.287 175.632 176.000 -0.135 0.000 0.818 117 Q CA -0.351 55.302 55.803 -0.251 0.000 1.008 117 Q CB 0.316 28.948 28.738 -0.177 0.000 1.148 117 Q HN 0.487 nan 8.270 nan 0.000 0.491 118 N N 1.594 120.238 118.700 -0.094 0.000 2.558 118 N HA 0.004 4.837 4.740 0.156 0.000 0.233 118 N C 0.870 176.369 175.510 -0.018 0.000 1.038 118 N CA 0.232 53.258 53.050 -0.040 0.000 0.934 118 N CB 1.186 39.662 38.487 -0.019 0.000 1.175 118 N HN 0.156 nan 8.380 nan 0.000 0.512 119 T N -0.625 113.918 114.554 -0.019 0.000 2.946 119 T HA -0.151 4.293 4.350 0.156 0.000 0.271 119 T C 1.610 176.324 174.700 0.024 0.000 1.104 119 T CA 1.323 63.426 62.100 0.006 0.000 1.114 119 T CB 0.011 68.882 68.868 0.004 0.000 0.867 119 T HN 0.289 nan 8.240 nan 0.000 0.513 120 S N 0.457 116.168 115.700 0.017 0.000 2.496 120 S HA 0.409 4.973 4.470 0.156 0.000 0.224 120 S C 1.974 176.589 174.600 0.025 0.000 0.996 120 S CA 0.366 58.579 58.200 0.021 0.000 0.927 120 S CB -0.486 62.723 63.200 0.015 0.000 0.774 120 S HN 0.733 nan 8.310 nan 0.000 0.524 121 A N 0.967 123.803 122.820 0.027 0.000 2.348 121 A HA 0.406 4.820 4.320 0.156 0.000 0.224 121 A C 0.366 177.973 177.584 0.039 0.000 1.227 121 A CA -0.440 51.614 52.037 0.028 0.000 0.885 121 A CB 0.081 19.094 19.000 0.022 0.000 0.933 121 A HN 0.465 nan 8.150 nan 0.000 0.506 122 N N -0.090 118.643 118.700 0.055 0.000 2.312 122 N HA 0.430 5.264 4.740 0.156 0.000 0.296 122 N C -1.213 174.323 175.510 0.042 0.000 1.193 122 N CA -0.353 52.732 53.050 0.057 0.000 0.773 122 N CB 1.291 39.869 38.487 0.151 0.000 1.435 122 N HN 0.219 nan 8.380 nan 0.000 0.484 123 Q N 1.039 120.846 119.800 0.011 0.000 2.891 123 Q HA 0.485 4.919 4.340 0.156 0.000 0.242 123 Q C -1.565 174.430 176.000 -0.009 0.000 0.959 123 Q CA -0.378 55.436 55.803 0.019 0.000 0.707 123 Q CB 2.012 30.767 28.738 0.028 0.000 1.283 123 Q HN 0.304 nan 8.270 nan 0.000 0.480 124 V N 2.953 122.865 119.914 -0.002 0.000 2.950 124 V HA 0.546 4.760 4.120 0.156 0.000 0.295 124 V C -1.897 174.203 176.094 0.010 0.000 1.297 124 V CA -0.475 61.807 62.300 -0.030 0.000 0.962 124 V CB 2.139 33.859 31.823 -0.172 0.000 1.081 124 V HN 0.613 nan 8.190 nan 0.000 0.432 125 I N 5.705 126.273 120.570 -0.005 0.000 2.436 125 I HA 0.895 5.158 4.170 0.156 0.000 0.289 125 I C 0.004 176.112 176.117 -0.015 0.000 1.010 125 I CA -0.463 60.845 61.300 0.013 0.000 1.098 125 I CB 1.879 39.890 38.000 0.019 0.000 1.266 125 I HN 0.888 nan 8.210 nan 0.000 0.434 126 A N 5.465 128.298 122.820 0.022 0.000 2.572 126 A HA 0.805 5.219 4.320 0.156 0.000 0.295 126 A C -1.487 176.138 177.584 0.069 0.000 1.072 126 A CA -0.507 51.538 52.037 0.013 0.000 0.691 126 A CB 2.017 21.016 19.000 -0.002 0.000 1.291 126 A HN 0.343 nan 8.150 nan 0.000 0.404 127 V N 2.462 122.458 119.914 0.135 0.000 2.334 127 V HA 0.401 4.615 4.120 0.156 0.000 0.281 127 V C -0.122 175.989 176.094 0.028 0.000 1.016 127 V CA -0.332 62.036 62.300 0.114 0.000 0.832 127 V CB 0.952 32.968 31.823 0.323 0.000 0.999 127 V HN 0.989 nan 8.190 nan 0.000 0.439 128 E N 4.125 124.234 120.200 -0.152 0.000 2.214 128 E HA 0.677 5.121 4.350 0.156 0.000 0.274 128 E C -1.546 174.730 176.600 -0.539 0.000 0.977 128 E CA -0.729 55.581 56.400 -0.151 0.000 0.827 128 E CB 1.683 31.360 29.700 -0.039 0.000 1.130 128 E HN 0.402 nan 8.360 nan 0.000 0.394 129 F N 1.490 121.352 119.950 -0.146 0.000 2.443 129 F HA 0.223 4.839 4.527 0.147 0.000 0.369 129 F C -0.392 175.394 175.800 -0.022 0.000 1.090 129 F CA -0.952 56.853 58.000 -0.324 0.000 1.129 129 F CB 1.255 39.995 39.000 -0.434 0.000 1.367 129 F HN 0.439 nan 8.300 nan 0.000 0.465 130 D N 1.724 122.130 120.400 0.010 0.000 2.317 130 D HA 0.149 4.882 4.640 0.156 0.000 0.234 130 D C 1.050 177.519 176.300 0.282 0.000 1.112 130 D CA 0.062 54.101 54.000 0.064 0.000 0.840 130 D CB 1.506 42.124 40.800 -0.304 0.000 1.078 130 D HN 0.574 nan 8.370 nan 0.000 0.486 131 T N 0.850 115.664 114.554 0.434 0.000 3.044 131 T HA 0.158 4.602 4.350 0.156 0.000 0.250 131 T C 0.522 175.514 174.700 0.487 0.000 1.081 131 T CA -0.257 62.118 62.100 0.459 0.000 1.040 131 T CB -0.035 69.070 68.868 0.394 0.000 0.962 131 T HN 0.204 nan 8.240 nan 0.000 0.506 132 F N 3.179 123.295 119.950 0.275 0.000 2.449 132 F HA 0.510 5.131 4.527 0.157 0.000 0.342 132 F C -0.683 175.207 175.800 0.151 0.000 1.127 132 F CA -2.081 55.976 58.000 0.094 0.000 0.975 132 F CB 1.473 40.499 39.000 0.044 0.000 1.146 132 F HN 0.201 nan 8.300 nan 0.000 0.444 133 Y N 3.433 123.479 120.300 -0.424 0.000 2.738 133 Y HA 0.655 5.297 4.550 0.154 0.000 0.249 133 Y C 0.233 175.837 175.900 -0.493 0.000 1.153 133 Y CA -1.152 56.756 58.100 -0.320 0.000 1.165 133 Y CB -1.031 37.342 38.460 -0.145 0.000 1.235 133 Y HN 0.562 nan 8.280 nan 0.000 0.559 134 A N 1.905 124.095 122.820 -1.050 0.000 2.563 134 A HA -0.004 4.410 4.320 0.156 0.000 0.256 134 A C 1.165 178.536 177.584 -0.356 0.000 1.056 134 A CA 0.037 51.672 52.037 -0.669 0.000 0.775 134 A CB 0.360 19.009 19.000 -0.585 0.000 0.973 134 A HN 0.555 nan 8.150 nan 0.000 0.516 135 Q N 1.555 121.205 119.800 -0.250 0.000 2.508 135 Q HA -0.151 4.283 4.340 0.156 0.000 0.214 135 Q C 1.030 176.924 176.000 -0.178 0.000 0.979 135 Q CA 1.574 57.256 55.803 -0.202 0.000 0.911 135 Q CB 0.006 28.663 28.738 -0.135 0.000 0.969 135 Q HN 1.013 nan 8.270 nan 0.000 0.504 136 D N -1.368 118.941 120.400 -0.151 0.000 2.301 136 D HA -0.045 4.689 4.640 0.156 0.000 0.206 136 D C 1.526 177.768 176.300 -0.097 0.000 0.979 136 D CA 1.047 54.987 54.000 -0.100 0.000 0.874 136 D CB 0.088 40.851 40.800 -0.061 0.000 0.968 136 D HN 0.155 nan 8.370 nan 0.000 0.510 137 S N -0.126 115.505 115.700 -0.116 0.000 2.591 137 S HA 0.091 4.655 4.470 0.156 0.000 0.235 137 S C 0.983 175.389 174.600 -0.324 0.000 1.074 137 S CA -0.382 57.766 58.200 -0.087 0.000 0.925 137 S CB -0.504 62.736 63.200 0.066 0.000 0.818 137 S HN 0.087 nan 8.310 nan 0.000 0.535 138 N N 2.907 121.305 118.700 -0.504 0.000 3.301 138 N HA 0.161 4.995 4.740 0.156 0.000 0.289 138 N C 0.577 175.376 175.510 -1.186 0.000 1.343 138 N CA 0.439 52.733 53.050 -1.261 0.000 1.136 138 N CB 0.841 38.911 38.487 -0.695 0.000 1.402 138 N HN 0.618 nan 8.380 nan 0.000 0.516 139 T N -2.075 111.948 114.554 -0.884 0.000 2.897 139 T HA -0.159 4.285 4.350 0.156 0.000 0.271 139 T C 1.549 176.067 174.700 -0.302 0.000 1.084 139 T CA 0.753 62.607 62.100 -0.410 0.000 1.123 139 T CB -0.398 68.381 68.868 -0.148 0.000 0.865 139 T HN 0.679 nan 8.240 nan 0.000 0.496 140 W N 1.420 122.696 121.300 -0.041 0.000 2.905 140 W HA 0.416 5.171 4.660 0.159 0.000 0.251 140 W C -0.345 176.119 176.519 -0.091 0.000 1.305 140 W CA -0.725 56.580 57.345 -0.068 0.000 1.465 140 W CB -0.324 29.089 29.460 -0.078 0.000 1.122 140 W HN -0.058 nan 8.180 nan 0.000 0.659 141 D N 2.908 123.090 120.400 -0.363 0.000 2.283 141 D HA 0.176 4.910 4.640 0.156 0.000 0.248 141 D C -1.884 174.215 176.300 -0.334 0.000 1.072 141 D CA -1.678 52.183 54.000 -0.232 0.000 0.929 141 D CB 0.832 41.548 40.800 -0.139 0.000 1.182 141 D HN -0.122 nan 8.370 nan 0.000 0.433 142 P HA 0.072 nan 4.420 nan 0.000 0.274 142 P C -0.183 176.667 177.300 -0.749 0.000 1.246 142 P CA -0.462 62.225 63.100 -0.689 0.000 0.795 142 P CB 0.701 31.807 31.700 -0.990 0.000 1.006 143 N N 1.319 119.629 118.700 -0.650 0.000 3.254 143 N HA 0.127 4.961 4.740 0.156 0.000 0.308 143 N C -1.196 174.017 175.510 -0.495 0.000 1.281 143 N CA -0.153 52.695 53.050 -0.337 0.000 1.212 143 N CB -1.309 37.126 38.487 -0.087 0.000 1.478 143 N HN 0.307 nan 8.380 nan 0.000 0.548 144 Y N -2.681 117.133 120.300 -0.810 0.000 2.786 144 Y HA 0.393 5.036 4.550 0.156 0.000 0.365 144 Y C -3.194 172.245 175.900 -0.768 0.000 1.171 144 Y CA -2.339 55.069 58.100 -1.154 0.000 1.214 144 Y CB -0.149 38.063 38.460 -0.412 0.000 1.411 144 Y HN -0.058 nan 8.280 nan 0.000 0.485 145 P HA 0.147 nan 4.420 nan 0.000 0.266 145 P C -0.807 176.805 177.300 0.521 0.000 1.195 145 P CA 1.071 64.309 63.100 0.231 0.000 0.768 145 P CB 0.689 32.479 31.700 0.150 0.000 0.838 146 H N 0.808 120.156 119.070 0.463 0.000 3.014 146 H HA 0.502 5.153 4.556 0.159 0.000 0.337 146 H C -1.190 174.244 175.328 0.176 0.000 1.320 146 H CA -1.093 55.187 56.048 0.385 0.000 1.128 146 H CB 0.569 30.503 29.762 0.286 0.000 1.862 146 H HN 0.217 nan 8.280 nan 0.000 0.536 147 I N 0.934 121.523 120.570 0.031 0.000 2.377 147 I HA 0.554 4.818 4.170 0.156 0.000 0.293 147 I C 0.412 176.469 176.117 -0.101 0.000 0.987 147 I CA -0.397 60.682 61.300 -0.369 0.000 1.185 147 I CB 1.843 39.565 38.000 -0.464 0.000 1.341 147 I HN 0.779 nan 8.210 nan 0.000 0.455 148 G N 6.329 115.033 108.800 -0.160 0.000 2.612 148 G HA2 0.712 4.766 3.960 0.156 0.000 0.298 148 G HA3 0.712 4.766 3.960 0.156 0.000 0.298 148 G C -1.160 173.697 174.900 -0.070 0.000 1.336 148 G CA -0.516 44.577 45.100 -0.013 0.000 0.953 148 G HN 0.445 nan 8.290 nan 0.000 0.482 149 I N 1.660 122.194 120.570 -0.061 0.000 2.330 149 I HA 0.252 4.515 4.170 0.156 0.000 0.289 149 I C -0.991 175.065 176.117 -0.101 0.000 1.001 149 I CA -0.729 60.531 61.300 -0.067 0.000 1.193 149 I CB 1.748 39.695 38.000 -0.088 0.000 1.345 149 I HN 0.218 nan 8.210 nan 0.000 0.461 150 D N 6.575 126.953 120.400 -0.036 0.000 2.256 150 D HA 0.369 5.103 4.640 0.156 0.000 0.240 150 D C -0.539 175.770 176.300 0.014 0.000 1.062 150 D CA -0.160 53.830 54.000 -0.017 0.000 0.832 150 D CB 2.548 43.389 40.800 0.068 0.000 1.135 150 D HN 0.038 nan 8.370 nan 0.000 0.484 151 V N 4.102 124.008 119.914 -0.014 0.000 2.305 151 V HA 0.194 4.408 4.120 0.156 0.000 0.275 151 V C 0.200 176.329 176.094 0.057 0.000 1.020 151 V CA -0.814 61.506 62.300 0.033 0.000 0.811 151 V CB 0.624 32.467 31.823 0.034 0.000 1.031 151 V HN 0.549 nan 8.190 nan 0.000 0.439 152 N N 1.725 120.504 118.700 0.131 0.000 2.753 152 N HA -0.181 4.653 4.740 0.156 0.000 0.251 152 N C 0.065 175.668 175.510 0.156 0.000 1.097 152 N CA 1.627 54.784 53.050 0.179 0.000 0.786 152 N CB -0.686 37.854 38.487 0.089 0.000 1.137 152 N HN 0.783 nan 8.380 nan 0.000 0.566 153 S N -1.018 114.675 115.700 -0.011 0.000 2.537 153 S HA 0.490 5.054 4.470 0.156 0.000 0.271 153 S C 0.417 174.498 174.600 -0.864 0.000 1.148 153 S CA -0.698 57.199 58.200 -0.506 0.000 0.868 153 S CB 1.115 64.143 63.200 -0.288 0.000 1.115 153 S HN 0.020 nan 8.310 nan 0.000 0.461 154 I N 2.954 122.704 120.570 -1.367 0.000 2.830 154 I HA 0.228 4.491 4.170 0.156 0.000 0.263 154 I C 1.203 176.941 176.117 -0.632 0.000 1.230 154 I CA 0.811 61.443 61.300 -1.113 0.000 1.480 154 I CB -0.261 36.894 38.000 -1.409 0.000 1.095 154 I HN 0.621 nan 8.210 nan 0.000 0.455 155 R N 1.029 121.255 120.500 -0.457 0.000 2.308 155 R HA 0.231 4.665 4.340 0.156 0.000 0.325 155 R C -0.133 176.098 176.300 -0.115 0.000 1.161 155 R CA -0.135 55.878 56.100 -0.145 0.000 1.022 155 R CB 0.168 30.424 30.300 -0.073 0.000 1.091 155 R HN 0.192 nan 8.270 nan 0.000 0.497 156 S N 2.433 118.101 115.700 -0.054 0.000 2.573 156 S HA -0.086 4.478 4.470 0.156 0.000 0.297 156 S C 1.702 176.236 174.600 -0.110 0.000 1.280 156 S CA -0.112 58.046 58.200 -0.070 0.000 1.061 156 S CB 1.145 64.341 63.200 -0.005 0.000 0.812 156 S HN 0.619 nan 8.310 nan 0.000 0.500 157 V N -0.037 119.755 119.914 -0.203 0.000 3.217 157 V HA 0.261 4.474 4.120 0.156 0.000 0.264 157 V C 0.550 176.515 176.094 -0.215 0.000 1.135 157 V CA 1.163 63.305 62.300 -0.262 0.000 1.142 157 V CB -0.919 30.561 31.823 -0.572 0.000 0.754 157 V HN 0.773 nan 8.190 nan 0.000 0.484 158 K N 0.434 120.730 120.400 -0.173 0.000 2.589 158 K HA 0.524 4.938 4.320 0.156 0.000 0.265 158 K C -0.993 175.602 176.600 -0.009 0.000 0.935 158 K CA 0.214 56.463 56.287 -0.064 0.000 0.850 158 K CB 2.168 34.644 32.500 -0.039 0.000 1.372 158 K HN 0.405 nan 8.250 nan 0.000 0.420 159 T N -0.735 113.845 114.554 0.043 0.000 2.896 159 T HA 0.737 5.181 4.350 0.156 0.000 0.297 159 T C -0.687 174.103 174.700 0.149 0.000 1.108 159 T CA -0.621 61.542 62.100 0.105 0.000 1.004 159 T CB 1.504 70.422 68.868 0.083 0.000 1.159 159 T HN 0.594 nan 8.240 nan 0.000 0.499 160 V N -1.121 118.913 119.914 0.199 0.000 2.841 160 V HA 0.701 4.915 4.120 0.156 0.000 0.310 160 V C -0.191 176.069 176.094 0.276 0.000 1.090 160 V CA -1.374 61.049 62.300 0.203 0.000 0.930 160 V CB 1.697 33.628 31.823 0.180 0.000 1.014 160 V HN 1.241 nan 8.190 nan 0.000 0.425 161 K N 2.098 122.599 120.400 0.168 0.000 2.448 161 K HA 0.239 4.653 4.320 0.156 0.000 0.278 161 K C -1.212 175.575 176.600 0.311 0.000 1.009 161 K CA -0.069 56.267 56.287 0.081 0.000 0.995 161 K CB 0.569 32.902 32.500 -0.278 0.000 0.917 161 K HN 0.857 nan 8.250 nan 0.000 0.481 162 W N 3.940 125.273 121.300 0.055 0.000 3.032 162 W HA 0.278 5.034 4.660 0.160 0.000 0.335 162 W C -1.614 174.916 176.519 0.019 0.000 1.154 162 W CA -0.974 56.303 57.345 -0.113 0.000 1.204 162 W CB 1.372 30.714 29.460 -0.197 0.000 1.416 162 W HN 0.533 nan 8.180 nan 0.000 0.521 163 D N 4.098 124.205 120.400 -0.489 0.000 2.280 163 D HA 0.245 4.979 4.640 0.156 0.000 0.236 163 D C -0.624 175.121 176.300 -0.925 0.000 1.082 163 D CA -0.448 53.295 54.000 -0.429 0.000 0.834 163 D CB 1.027 41.817 40.800 -0.016 0.000 1.100 163 D HN 0.467 nan 8.370 nan 0.000 0.486 164 R N 3.853 123.891 120.500 -0.770 0.000 2.340 164 R HA 0.385 4.819 4.340 0.156 0.000 0.300 164 R C -0.395 175.711 176.300 -0.323 0.000 1.069 164 R CA -0.399 55.297 56.100 -0.673 0.000 0.984 164 R CB 0.472 30.544 30.300 -0.380 0.000 1.003 164 R HN 0.404 nan 8.270 nan 0.000 0.459 165 R N 3.441 123.810 120.500 -0.218 0.000 2.422 165 R HA 0.107 4.541 4.340 0.156 0.000 0.307 165 R C -1.253 175.000 176.300 -0.078 0.000 1.004 165 R CA -0.815 55.149 56.100 -0.227 0.000 0.882 165 R CB 1.465 31.451 30.300 -0.524 0.000 1.164 165 R HN 0.679 nan 8.270 nan 0.000 0.489 166 D N 1.066 121.432 120.400 -0.057 0.000 2.487 166 D HA 0.096 4.830 4.640 0.156 0.000 0.243 166 D C 1.239 177.540 176.300 0.001 0.000 1.154 166 D CA 1.995 55.990 54.000 -0.009 0.000 0.876 166 D CB 0.594 41.386 40.800 -0.015 0.000 1.161 166 D HN 0.744 nan 8.370 nan 0.000 0.478 167 G N 2.799 111.621 108.800 0.036 0.000 2.175 167 G HA2 -0.324 3.730 3.960 0.156 0.000 0.265 167 G HA3 -0.324 3.730 3.960 0.156 0.000 0.265 167 G C 0.172 175.098 174.900 0.043 0.000 0.979 167 G CA 0.229 45.353 45.100 0.040 0.000 0.663 167 G HN 0.582 nan 8.290 nan 0.000 0.533 168 Q N 0.365 120.195 119.800 0.050 0.000 2.293 168 Q HA 0.560 4.994 4.340 0.156 0.000 0.261 168 Q C -0.211 175.875 176.000 0.144 0.000 0.960 168 Q CA -0.422 55.424 55.803 0.071 0.000 0.882 168 Q CB 1.625 30.354 28.738 -0.015 0.000 1.275 168 Q HN 0.223 nan 8.270 nan 0.000 0.445 169 S N 2.046 117.809 115.700 0.105 0.000 2.531 169 S HA 0.228 4.792 4.470 0.156 0.000 0.279 169 S C -0.564 174.022 174.600 -0.023 0.000 1.305 169 S CA -0.426 57.784 58.200 0.017 0.000 1.058 169 S CB 0.307 63.518 63.200 0.018 0.000 0.899 169 S HN 0.360 nan 8.310 nan 0.000 0.493 170 L N 4.628 125.634 121.223 -0.363 0.000 2.296 170 L HA 0.458 4.892 4.340 0.156 0.000 0.286 170 L C -0.456 176.123 176.870 -0.485 0.000 1.023 170 L CA -0.201 54.298 54.840 -0.568 0.000 0.812 170 L CB 1.004 42.494 42.059 -0.947 0.000 1.223 170 L HN 0.486 nan 8.230 nan 0.000 0.421 171 N N 3.910 122.428 118.700 -0.304 0.000 2.438 171 N HA 0.495 5.329 4.740 0.156 0.000 0.282 171 N C -1.329 174.009 175.510 -0.287 0.000 1.037 171 N CA -0.234 52.675 53.050 -0.235 0.000 0.942 171 N CB 2.152 40.569 38.487 -0.116 0.000 1.136 171 N HN 0.347 nan 8.380 nan 0.000 0.481 172 V N 2.840 122.486 119.914 -0.446 0.000 2.656 172 V HA 0.451 4.665 4.120 0.156 0.000 0.307 172 V C -0.501 175.321 176.094 -0.454 0.000 1.051 172 V CA -0.877 61.121 62.300 -0.503 0.000 0.893 172 V CB 2.124 33.435 31.823 -0.854 0.000 0.999 172 V HN 0.422 nan 8.190 nan 0.000 0.426 173 L N 5.579 126.683 121.223 -0.198 0.000 2.343 173 L HA 0.738 5.171 4.340 0.156 0.000 0.278 173 L C -0.812 176.062 176.870 0.008 0.000 0.996 173 L CA -0.068 54.721 54.840 -0.086 0.000 0.831 173 L CB 1.714 43.749 42.059 -0.040 0.000 1.232 173 L HN 0.457 nan 8.230 nan 0.000 0.413 174 V N 3.921 123.881 119.914 0.078 0.000 2.417 174 V HA 0.758 4.972 4.120 0.156 0.000 0.291 174 V C 0.124 176.332 176.094 0.190 0.000 1.024 174 V CA -0.141 62.276 62.300 0.196 0.000 0.861 174 V CB 1.722 33.750 31.823 0.343 0.000 0.985 174 V HN 0.886 nan 8.190 nan 0.000 0.436 175 T N 1.743 116.365 114.554 0.113 0.000 2.906 175 T HA 0.787 5.231 4.350 0.156 0.000 0.295 175 T C -1.216 173.413 174.700 -0.119 0.000 1.061 175 T CA -0.635 61.447 62.100 -0.029 0.000 1.000 175 T CB 2.165 70.996 68.868 -0.061 0.000 1.103 175 T HN 0.388 nan 8.240 nan 0.000 0.486 176 F N 2.515 122.093 119.950 -0.619 0.000 2.539 176 F HA 0.598 5.221 4.527 0.161 0.000 0.318 176 F C -0.956 174.597 175.800 -0.412 0.000 1.135 176 F CA -1.139 56.495 58.000 -0.610 0.000 0.915 176 F CB 1.824 40.154 39.000 -1.117 0.000 1.176 176 F HN 0.719 nan 8.300 nan 0.000 0.440 177 N N 8.177 126.313 118.700 -0.939 0.000 2.469 177 N HA 0.339 5.173 4.740 0.156 0.000 0.253 177 N C -2.083 172.804 175.510 -1.038 0.000 0.970 177 N CA -2.380 50.236 53.050 -0.724 0.000 0.940 177 N CB 2.246 40.484 38.487 -0.414 0.000 1.128 177 N HN 0.350 nan 8.380 nan 0.000 0.503 178 P HA -0.079 nan 4.420 nan 0.000 0.220 178 P C 0.895 178.019 177.300 -0.294 0.000 1.148 178 P CA 0.903 63.708 63.100 -0.492 0.000 0.803 178 P CB 0.547 32.162 31.700 -0.142 0.000 0.782 179 S N -0.036 115.511 115.700 -0.255 0.000 2.368 179 S HA -0.082 4.482 4.470 0.156 0.000 0.224 179 S C 1.991 176.493 174.600 -0.162 0.000 1.029 179 S CA 2.133 60.237 58.200 -0.160 0.000 0.988 179 S CB -1.039 62.084 63.200 -0.129 0.000 0.838 179 S HN 0.457 nan 8.310 nan 0.000 0.462 180 T N -1.655 112.768 114.554 -0.219 0.000 3.014 180 T HA 0.287 4.731 4.350 0.156 0.000 0.250 180 T C 0.662 175.249 174.700 -0.188 0.000 1.060 180 T CA -0.135 61.859 62.100 -0.176 0.000 1.040 180 T CB -0.102 68.669 68.868 -0.162 0.000 0.971 180 T HN 0.304 nan 8.240 nan 0.000 0.497 181 R N 0.360 120.675 120.500 -0.309 0.000 3.878 181 R HA -0.112 4.322 4.340 0.156 0.000 0.330 181 R C -1.175 175.089 176.300 -0.060 0.000 1.186 181 R CA 0.502 56.485 56.100 -0.195 0.000 0.885 181 R CB -2.413 27.883 30.300 -0.007 0.000 1.377 181 R HN 0.407 nan 8.270 nan 0.000 0.523 182 N N 0.984 119.565 118.700 -0.198 0.000 2.444 182 N HA 0.255 5.089 4.740 0.156 0.000 0.271 182 N C -0.752 174.792 175.510 0.057 0.000 1.069 182 N CA -0.334 52.684 53.050 -0.053 0.000 0.965 182 N CB 1.003 39.439 38.487 -0.086 0.000 1.092 182 N HN 0.088 nan 8.380 nan 0.000 0.476 183 L N 3.138 124.498 121.223 0.229 0.000 2.262 183 L HA 0.425 4.859 4.340 0.156 0.000 0.288 183 L C -0.868 176.115 176.870 0.188 0.000 1.035 183 L CA -0.328 54.689 54.840 0.294 0.000 0.820 183 L CB 0.310 42.583 42.059 0.357 0.000 1.204 183 L HN 0.446 nan 8.230 nan 0.000 0.424 184 D N 4.154 124.629 120.400 0.125 0.000 2.185 184 D HA 0.515 5.249 4.640 0.156 0.000 0.247 184 D C -0.865 175.508 176.300 0.121 0.000 1.027 184 D CA -0.149 53.911 54.000 0.100 0.000 0.861 184 D CB 2.628 43.455 40.800 0.045 0.000 1.202 184 D HN 0.247 nan 8.370 nan 0.000 0.453 185 V N 1.716 121.698 119.914 0.114 0.000 2.531 185 V HA 0.382 4.596 4.120 0.156 0.000 0.301 185 V C -0.285 175.866 176.094 0.096 0.000 1.034 185 V CA -0.747 61.625 62.300 0.120 0.000 0.865 185 V CB 2.171 34.068 31.823 0.124 0.000 0.995 185 V HN 0.288 nan 8.190 nan 0.000 0.424 186 V N 3.763 123.723 119.914 0.077 0.000 2.525 186 V HA 0.876 5.090 4.120 0.156 0.000 0.299 186 V C 0.031 176.158 176.094 0.055 0.000 1.034 186 V CA -0.414 61.925 62.300 0.066 0.000 0.863 186 V CB 1.764 33.606 31.823 0.032 0.000 0.999 186 V HN 1.012 nan 8.190 nan 0.000 0.423 187 A N 3.530 126.418 122.820 0.113 0.000 2.386 187 A HA 1.008 5.421 4.320 0.156 0.000 0.311 187 A C -0.137 177.516 177.584 0.115 0.000 1.068 187 A CA -0.425 51.661 52.037 0.082 0.000 0.743 187 A CB 1.931 21.017 19.000 0.144 0.000 1.258 187 A HN 0.986 nan 8.150 nan 0.000 0.429 188 T N -0.986 113.559 114.554 -0.015 0.000 2.916 188 T HA 0.687 5.131 4.350 0.156 0.000 0.305 188 T C -0.868 173.790 174.700 -0.070 0.000 1.119 188 T CA -0.450 61.654 62.100 0.007 0.000 1.008 188 T CB 0.779 69.654 68.868 0.012 0.000 1.129 188 T HN 0.444 nan 8.240 nan 0.000 0.480 189 Y N 0.836 121.220 120.300 0.139 0.000 2.432 189 Y HA 0.407 5.051 4.550 0.157 0.000 0.322 189 Y C 2.263 178.190 175.900 0.045 0.000 1.246 189 Y CA -0.412 57.744 58.100 0.093 0.000 1.268 189 Y CB 1.694 40.230 38.460 0.126 0.000 1.276 189 Y HN 0.911 nan 8.280 nan 0.000 0.499 190 S N -0.885 114.947 115.700 0.221 0.000 2.500 190 S HA -0.186 4.378 4.470 0.156 0.000 0.239 190 S C 0.876 175.528 174.600 0.087 0.000 0.989 190 S CA 1.438 59.706 58.200 0.113 0.000 0.951 190 S CB -0.400 62.851 63.200 0.085 0.000 0.759 190 S HN 0.813 nan 8.310 nan 0.000 0.523 191 D N -0.056 120.406 120.400 0.103 0.000 2.328 191 D HA 0.254 4.987 4.640 0.156 0.000 0.221 191 D C 1.382 177.715 176.300 0.056 0.000 1.072 191 D CA 0.539 54.575 54.000 0.061 0.000 0.850 191 D CB -0.457 40.367 40.800 0.041 0.000 0.922 191 D HN 0.567 nan 8.370 nan 0.000 0.516 192 G N -0.199 108.644 108.800 0.071 0.000 2.195 192 G HA2 -0.259 3.794 3.960 0.156 0.000 0.246 192 G HA3 -0.259 3.794 3.960 0.156 0.000 0.246 192 G C 0.423 175.342 174.900 0.032 0.000 0.984 192 G CA 0.189 45.313 45.100 0.041 0.000 0.633 192 G HN 0.428 nan 8.290 nan 0.000 0.525 193 T N 1.331 115.929 114.554 0.073 0.000 2.902 193 T HA 0.431 4.875 4.350 0.156 0.000 0.301 193 T C 0.438 175.099 174.700 -0.065 0.000 1.012 193 T CA 0.658 62.768 62.100 0.017 0.000 1.151 193 T CB 1.219 70.176 68.868 0.149 0.000 0.946 193 T HN 0.617 nan 8.240 nan 0.000 0.542 194 R N 2.065 122.408 120.500 -0.261 0.000 2.750 194 R HA 0.528 4.961 4.340 0.156 0.000 0.281 194 R C -1.717 174.290 176.300 -0.488 0.000 0.972 194 R CA -0.750 55.203 56.100 -0.244 0.000 0.912 194 R CB 1.167 31.411 30.300 -0.095 0.000 1.187 194 R HN 0.608 nan 8.270 nan 0.000 0.464 195 Y N 0.956 121.311 120.300 0.093 0.000 2.425 195 Y HA 0.420 5.066 4.550 0.159 0.000 0.344 195 Y C -0.497 175.442 175.900 0.066 0.000 0.969 195 Y CA -0.802 57.361 58.100 0.105 0.000 1.052 195 Y CB 2.524 41.079 38.460 0.158 0.000 1.215 195 Y HN 0.472 nan 8.280 nan 0.000 0.451 196 E N 1.651 121.962 120.200 0.186 0.000 2.314 196 E HA 0.716 5.160 4.350 0.156 0.000 0.272 196 E C -1.727 174.943 176.600 0.117 0.000 0.884 196 E CA -1.054 55.420 56.400 0.123 0.000 0.753 196 E CB 3.450 33.196 29.700 0.075 0.000 1.213 196 E HN 0.346 nan 8.360 nan 0.000 0.432 197 V N 1.349 121.325 119.914 0.103 0.000 2.969 197 V HA 0.641 4.855 4.120 0.156 0.000 0.304 197 V C -1.620 174.540 176.094 0.109 0.000 1.192 197 V CA -0.256 62.105 62.300 0.101 0.000 0.962 197 V CB 2.231 34.107 31.823 0.088 0.000 1.045 197 V HN 0.665 nan 8.190 nan 0.000 0.428 198 S N 5.060 120.835 115.700 0.125 0.000 2.569 198 S HA 0.870 5.434 4.470 0.156 0.000 0.280 198 S C -1.860 172.880 174.600 0.233 0.000 1.111 198 S CA -0.406 57.882 58.200 0.147 0.000 0.887 198 S CB 1.877 65.132 63.200 0.093 0.000 1.095 198 S HN 1.182 nan 8.310 nan 0.000 0.476 199 Y N 1.414 121.756 120.300 0.069 0.000 2.482 199 Y HA 0.407 5.051 4.550 0.157 0.000 0.334 199 Y C -1.007 174.943 175.900 0.084 0.000 1.091 199 Y CA -0.509 57.633 58.100 0.069 0.000 1.027 199 Y CB 1.412 39.915 38.460 0.072 0.000 1.306 199 Y HN 0.772 nan 8.280 nan 0.000 0.446 200 E N 5.232 125.138 120.200 -0.490 0.000 2.194 200 E HA 0.536 4.980 4.350 0.156 0.000 0.284 200 E C -1.900 174.429 176.600 -0.453 0.000 1.035 200 E CA -0.458 55.741 56.400 -0.336 0.000 0.836 200 E CB 1.374 30.916 29.700 -0.264 0.000 1.070 200 E HN 0.502 nan 8.360 nan 0.000 0.401 201 V N 4.348 124.224 119.914 -0.062 0.000 2.777 201 V HA 0.183 4.397 4.120 0.156 0.000 0.306 201 V C -1.649 174.511 176.094 0.110 0.000 1.112 201 V CA -0.857 61.458 62.300 0.026 0.000 0.917 201 V CB 2.220 34.158 31.823 0.192 0.000 1.018 201 V HN 0.809 nan 8.190 nan 0.000 0.426 202 D N 4.443 124.862 120.400 0.032 0.000 2.411 202 D HA 0.243 4.977 4.640 0.156 0.000 0.225 202 D C 1.195 177.446 176.300 -0.082 0.000 1.156 202 D CA 0.345 54.349 54.000 0.007 0.000 0.874 202 D CB 1.604 42.374 40.800 -0.050 0.000 1.034 202 D HN 0.574 nan 8.370 nan 0.000 0.502 203 V N 2.740 122.573 119.914 -0.135 0.000 2.688 203 V HA -0.210 4.004 4.120 0.156 0.000 0.256 203 V C 1.955 177.867 176.094 -0.302 0.000 1.084 203 V CA 1.194 63.365 62.300 -0.214 0.000 1.103 203 V CB -0.680 30.958 31.823 -0.309 0.000 0.688 203 V HN 0.430 nan 8.190 nan 0.000 0.480 204 R N 1.857 122.028 120.500 -0.548 0.000 2.189 204 R HA -0.045 4.389 4.340 0.156 0.000 0.223 204 R C 2.347 178.303 176.300 -0.574 0.000 1.092 204 R CA 1.500 56.931 56.100 -1.115 0.000 0.989 204 R CB -0.434 29.086 30.300 -1.299 0.000 0.876 204 R HN 0.809 nan 8.270 nan 0.000 0.457 205 S N -1.106 114.425 115.700 -0.283 0.000 2.556 205 S HA 0.106 4.670 4.470 0.156 0.000 0.216 205 S C 1.460 176.036 174.600 -0.039 0.000 0.970 205 S CA -0.206 57.919 58.200 -0.125 0.000 0.912 205 S CB 0.690 63.838 63.200 -0.088 0.000 0.790 205 S HN 0.012 nan 8.310 nan 0.000 0.504 206 V N 0.306 120.199 119.914 -0.034 0.000 3.219 206 V HA 0.451 4.665 4.120 0.156 0.000 0.240 206 V C 0.335 176.468 176.094 0.066 0.000 1.222 206 V CA 0.297 62.610 62.300 0.021 0.000 1.181 206 V CB 0.063 31.895 31.823 0.016 0.000 0.941 206 V HN 0.384 nan 8.190 nan 0.000 0.471 207 L N 1.806 123.092 121.223 0.106 0.000 2.341 207 L HA 0.531 4.965 4.340 0.156 0.000 0.267 207 L C -2.472 174.643 176.870 0.409 0.000 1.009 207 L CA -1.907 53.048 54.840 0.193 0.000 0.819 207 L CB 2.417 44.567 42.059 0.151 0.000 1.323 207 L HN 0.015 nan 8.230 nan 0.000 0.425 208 P HA 0.089 nan 4.420 nan 0.000 0.274 208 P C -0.208 177.182 177.300 0.150 0.000 1.260 208 P CA -0.256 63.005 63.100 0.267 0.000 0.793 208 P CB 0.873 32.659 31.700 0.143 0.000 1.048 209 E N -0.356 119.655 120.200 -0.316 0.000 2.110 209 E HA -0.145 4.299 4.350 0.156 0.000 0.193 209 E C -0.075 176.330 176.600 -0.324 0.000 0.988 209 E CA 1.462 57.382 56.400 -0.800 0.000 0.804 209 E CB -0.128 29.121 29.700 -0.753 0.000 0.745 209 E HN 0.476 nan 8.360 nan 0.000 0.458 210 W N 0.804 122.044 121.300 -0.100 0.000 2.529 210 W HA 0.387 5.136 4.660 0.148 0.000 0.321 210 W C -0.274 176.231 176.519 -0.024 0.000 1.047 210 W CA -0.750 56.569 57.345 -0.043 0.000 1.216 210 W CB 1.283 30.675 29.460 -0.114 0.000 1.357 210 W HN -0.236 nan 8.180 nan 0.000 0.489 211 V N 0.319 120.348 119.914 0.192 0.000 3.167 211 V HA 0.703 4.916 4.120 0.156 0.000 0.310 211 V C -0.622 175.494 176.094 0.037 0.000 1.207 211 V CA -1.827 60.520 62.300 0.077 0.000 1.059 211 V CB 2.187 34.016 31.823 0.009 0.000 1.079 211 V HN 0.553 nan 8.190 nan 0.000 0.446 212 R N 0.243 120.705 120.500 -0.062 0.000 2.778 212 R HA 0.859 5.293 4.340 0.156 0.000 0.277 212 R C -1.156 174.971 176.300 -0.288 0.000 0.977 212 R CA -0.589 55.445 56.100 -0.110 0.000 0.950 212 R CB 2.289 32.527 30.300 -0.104 0.000 1.165 212 R HN 0.983 nan 8.270 nan 0.000 0.474 213 V N -1.337 118.409 119.914 -0.280 0.000 2.864 213 V HA 1.018 5.232 4.120 0.156 0.000 0.314 213 V C 0.059 175.923 176.094 -0.382 0.000 1.073 213 V CA -0.390 61.641 62.300 -0.450 0.000 0.956 213 V CB 1.683 33.319 31.823 -0.312 0.000 1.023 213 V HN 0.965 nan 8.190 nan 0.000 0.435 214 G N 1.509 109.807 108.800 -0.836 0.000 2.428 214 G HA2 0.633 4.686 3.960 0.156 0.000 0.305 214 G HA3 0.633 4.686 3.960 0.156 0.000 0.305 214 G C -2.091 172.265 174.900 -0.907 0.000 1.260 214 G CA -0.644 44.044 45.100 -0.687 0.000 0.853 214 G HN 0.708 nan 8.290 nan 0.000 0.480 215 F N -0.148 119.637 119.950 -0.275 0.000 2.603 215 F HA 0.857 5.438 4.527 0.090 0.000 0.317 215 F C 0.431 176.274 175.800 0.071 0.000 1.066 215 F CA -0.769 57.169 58.000 -0.103 0.000 0.941 215 F CB 2.620 41.399 39.000 -0.368 0.000 1.291 215 F HN 0.551 nan 8.300 nan 0.000 0.472 216 S N 0.828 116.599 115.700 0.119 0.000 2.546 216 S HA 0.947 5.511 4.470 0.156 0.000 0.274 216 S C -1.467 173.042 174.600 -0.152 0.000 1.121 216 S CA -0.220 57.919 58.200 -0.101 0.000 0.887 216 S CB 1.557 64.509 63.200 -0.414 0.000 1.094 216 S HN 1.150 nan 8.310 nan 0.000 0.474 217 A N 1.586 124.276 122.820 -0.216 0.000 2.612 217 A HA 1.008 5.422 4.320 0.156 0.000 0.293 217 A C -0.974 176.403 177.584 -0.345 0.000 1.075 217 A CA -0.172 51.635 52.037 -0.383 0.000 0.680 217 A CB 1.087 19.749 19.000 -0.564 0.000 1.279 217 A HN 1.903 nan 8.150 nan 0.000 0.411 218 A N -0.118 122.459 122.820 -0.406 0.000 2.608 218 A HA 0.861 5.275 4.320 0.156 0.000 0.292 218 A C -0.784 176.767 177.584 -0.054 0.000 1.066 218 A CA -0.139 51.792 52.037 -0.177 0.000 0.676 218 A CB 1.171 20.112 19.000 -0.098 0.000 1.277 218 A HN 1.600 nan 8.150 nan 0.000 0.413 219 S N -0.524 115.197 115.700 0.035 0.000 2.571 219 S HA 0.694 5.258 4.470 0.156 0.000 0.284 219 S C 0.553 175.175 174.600 0.037 0.000 1.128 219 S CA 0.005 58.265 58.200 0.100 0.000 0.970 219 S CB 1.771 65.097 63.200 0.209 0.000 1.039 219 S HN 1.484 nan 8.310 nan 0.000 0.485 220 G N 1.241 110.030 108.800 -0.018 0.000 3.223 220 G HA2 0.215 4.269 3.960 0.156 0.000 0.198 220 G HA3 0.215 4.269 3.960 0.156 0.000 0.198 220 G C 0.638 175.530 174.900 -0.015 0.000 1.980 220 G CA -0.069 45.009 45.100 -0.037 0.000 0.828 220 G HN 0.590 nan 8.290 nan 0.000 0.680 221 E N 0.356 120.511 120.200 -0.074 0.000 2.072 221 E HA -0.009 4.435 4.350 0.156 0.000 0.191 221 E C 0.811 177.422 176.600 0.017 0.000 0.985 221 E CA 0.769 57.155 56.400 -0.024 0.000 0.801 221 E CB -0.019 29.643 29.700 -0.064 0.000 0.750 221 E HN 0.248 nan 8.360 nan 0.000 0.452 222 Q N -0.195 119.508 119.800 -0.161 0.000 2.214 222 Q HA 0.359 4.793 4.340 0.156 0.000 0.251 222 Q C -0.701 175.244 176.000 -0.091 0.000 0.936 222 Q CA -0.404 55.253 55.803 -0.243 0.000 0.894 222 Q CB 0.984 29.510 28.738 -0.354 0.000 1.252 222 Q HN 0.066 nan 8.270 nan 0.000 0.448 223 Y N -2.132 118.146 120.300 -0.037 0.000 2.644 223 Y HA 0.752 5.394 4.550 0.153 0.000 0.338 223 Y C -0.980 174.923 175.900 0.006 0.000 1.119 223 Y CA -1.305 56.798 58.100 0.005 0.000 1.060 223 Y CB 1.397 39.861 38.460 0.006 0.000 1.294 223 Y HN 0.604 nan 8.280 nan 0.000 0.472 224 Q N -0.794 119.113 119.800 0.178 0.000 2.721 224 Q HA 0.458 4.892 4.340 0.156 0.000 0.282 224 Q C -1.669 174.280 176.000 -0.085 0.000 0.932 224 Q CA -0.969 54.840 55.803 0.010 0.000 0.816 224 Q CB 1.724 30.396 28.738 -0.110 0.000 1.506 224 Q HN 0.898 nan 8.270 nan 0.000 0.399 225 T N -0.892 113.614 114.554 -0.080 0.000 2.904 225 T HA 0.490 4.934 4.350 0.156 0.000 0.290 225 T C -0.626 173.941 174.700 -0.222 0.000 1.018 225 T CA -0.249 61.825 62.100 -0.043 0.000 1.075 225 T CB 0.389 69.274 68.868 0.029 0.000 0.986 225 T HN 0.612 nan 8.240 nan 0.000 0.523 226 H N 0.286 119.402 119.070 0.077 0.000 2.866 226 H HA 0.410 5.068 4.556 0.170 0.000 0.287 226 H C -0.492 174.856 175.328 0.035 0.000 1.106 226 H CA -0.571 55.514 56.048 0.062 0.000 1.396 226 H CB 0.798 30.563 29.762 0.006 0.000 1.469 226 H HN 0.657 nan 8.280 nan 0.000 0.500 227 T N 3.774 118.424 114.554 0.160 0.000 2.753 227 T HA 0.177 4.621 4.350 0.156 0.000 0.297 227 T C -0.052 174.719 174.700 0.118 0.000 0.981 227 T CA -0.662 61.505 62.100 0.112 0.000 0.956 227 T CB 0.580 69.518 68.868 0.115 0.000 0.936 227 T HN 0.216 nan 8.240 nan 0.000 0.463 228 L N 4.005 125.217 121.223 -0.018 0.000 2.278 228 L HA 0.346 4.779 4.340 0.156 0.000 0.287 228 L C 0.998 177.940 176.870 0.120 0.000 1.072 228 L CA 0.378 55.172 54.840 -0.078 0.000 0.819 228 L CB 0.319 42.094 42.059 -0.474 0.000 1.176 228 L HN 0.623 nan 8.230 nan 0.000 0.435 229 E N 1.855 122.197 120.200 0.237 0.000 2.216 229 E HA 0.119 4.562 4.350 0.156 0.000 0.192 229 E C -0.125 176.692 176.600 0.361 0.000 0.973 229 E CA 0.655 57.229 56.400 0.291 0.000 0.851 229 E CB 0.335 30.150 29.700 0.193 0.000 0.804 229 E HN 0.744 nan 8.360 nan 0.000 0.477 230 S N -0.878 115.050 115.700 0.379 0.000 2.565 230 S HA 0.544 5.108 4.470 0.156 0.000 0.269 230 S C -2.048 172.864 174.600 0.521 0.000 1.153 230 S CA -1.064 57.322 58.200 0.311 0.000 0.835 230 S CB 1.777 65.096 63.200 0.198 0.000 1.122 230 S HN 0.218 nan 8.310 nan 0.000 0.462 231 W N 1.879 123.338 121.300 0.264 0.000 3.800 231 W HA 0.628 5.401 4.660 0.190 0.000 0.299 231 W C -1.650 175.128 176.519 0.431 0.000 1.231 231 W CA -0.118 57.482 57.345 0.425 0.000 1.232 231 W CB 1.290 31.070 29.460 0.534 0.000 1.291 231 W HN 1.315 nan 8.180 nan 0.000 0.514 232 S N 4.932 120.797 115.700 0.274 0.000 2.536 232 S HA 0.881 5.445 4.470 0.156 0.000 0.287 232 S C -1.654 172.800 174.600 -0.242 0.000 1.101 232 S CA -0.597 57.549 58.200 -0.090 0.000 0.950 232 S CB 2.440 65.627 63.200 -0.021 0.000 1.056 232 S HN 0.710 nan 8.310 nan 0.000 0.481 233 F N 1.200 120.640 119.950 -0.850 0.000 2.591 233 F HA 0.749 5.383 4.527 0.178 0.000 0.309 233 F C -0.747 174.630 175.800 -0.704 0.000 1.098 233 F CA 0.012 57.535 58.000 -0.796 0.000 0.937 233 F CB 2.274 40.539 39.000 -1.225 0.000 1.250 233 F HN 0.875 nan 8.300 nan 0.000 0.447 234 T N 3.127 117.053 114.554 -1.047 0.000 2.956 234 T HA 0.690 5.134 4.350 0.156 0.000 0.312 234 T C -1.780 172.537 174.700 -0.638 0.000 1.151 234 T CA -0.252 61.480 62.100 -0.613 0.000 1.024 234 T CB 1.081 69.748 68.868 -0.335 0.000 1.140 234 T HN 1.040 nan 8.240 nan 0.000 0.473 235 S N 2.288 117.840 115.700 -0.247 0.000 2.533 235 S HA 0.821 5.385 4.470 0.156 0.000 0.271 235 S C -1.147 173.461 174.600 0.013 0.000 1.143 235 S CA -0.730 57.444 58.200 -0.044 0.000 0.891 235 S CB 2.025 65.315 63.200 0.150 0.000 1.105 235 S HN 0.751 nan 8.310 nan 0.000 0.468 236 T N 2.718 117.282 114.554 0.016 0.000 2.952 236 T HA 0.438 4.882 4.350 0.156 0.000 0.305 236 T C -0.617 174.066 174.700 -0.028 0.000 1.064 236 T CA -0.689 61.405 62.100 -0.011 0.000 1.008 236 T CB 1.032 69.880 68.868 -0.034 0.000 1.078 236 T HN 0.681 nan 8.240 nan 0.000 0.459 237 L N 3.362 124.540 121.223 -0.074 0.000 2.367 237 L HA 0.442 4.876 4.340 0.156 0.000 0.275 237 L C -0.894 175.868 176.870 -0.179 0.000 1.129 237 L CA -0.502 54.256 54.840 -0.135 0.000 0.839 237 L CB 0.317 42.245 42.059 -0.219 0.000 1.133 237 L HN 0.356 nan 8.230 nan 0.000 0.453 238 L N 3.384 124.507 121.223 -0.166 0.000 2.354 238 L HA 0.452 4.885 4.340 0.156 0.000 0.264 238 L C -0.513 176.248 176.870 -0.183 0.000 1.008 238 L CA -0.430 54.303 54.840 -0.178 0.000 0.819 238 L CB 1.377 43.389 42.059 -0.078 0.000 1.339 238 L HN 0.172 nan 8.230 nan 0.000 0.420 239 Y N 0.224 120.519 120.300 -0.009 0.000 2.397 239 Y HA 0.526 5.171 4.550 0.158 0.000 0.335 239 Y C 0.683 176.576 175.900 -0.012 0.000 1.213 239 Y CA 0.127 58.225 58.100 -0.004 0.000 1.391 239 Y CB 0.961 39.418 38.460 -0.004 0.000 1.293 239 Y HN 0.510 nan 8.280 nan 0.000 0.557 240 T N 1.255 115.910 114.554 0.169 0.000 2.883 240 T HA 0.907 5.351 4.350 0.156 0.000 0.296 240 T C -0.982 173.755 174.700 0.062 0.000 1.117 240 T CA -0.475 61.670 62.100 0.075 0.000 1.006 240 T CB 1.982 70.871 68.868 0.035 0.000 1.191 240 T HN 0.820 nan 8.240 nan 0.000 0.508 241 A N 0.000 122.834 122.820 0.024 0.000 2.254 241 A HA 0.000 4.414 4.320 0.156 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 19.094 19.000 0.156 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486