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 1ok1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDcGLPPDV PNAQPALEGR TSFPEDTVIT YKcEESFVKI PGEKDSVIcL DATA SEQUENCE KGSQWSDIEE FcNRScEVPT RLNSASLKQP YITQNYFPVG TVVEYEcRPG DATA SEQUENCE YRREPSLSPK LTcLQNLKWS TAVEFcKKKS cPNPGEIRNG QIDVPGGILF DATA SEQUENCE GATISFScNT GYKLFGSTSS FcLISGSSVQ WSDPLPEcRE IYcPAPPQID DATA SEQUENCE NGIIQGERDH YGYRQSVTYA cNKGFTMIGE HSIYcTVNND EGEWSGPPPE DATA SEQUENCE cRGC 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 Q N 0.450 120.227 119.800 -0.038 0.000 2.536 2 Q HA 0.252 4.592 4.340 0.000 0.000 0.207 2 Q C -1.343 174.624 176.000 -0.055 0.000 0.940 2 Q CA 0.869 56.644 55.803 -0.047 0.000 1.020 2 Q CB -0.980 27.737 28.738 -0.035 0.000 1.019 2 Q HN 0.569 nan 8.270 nan 0.000 0.554 3 D N -1.090 119.274 120.400 -0.060 0.000 2.934 3 D HA 0.335 4.976 4.640 0.000 0.000 0.230 3 D C -1.057 175.196 176.300 -0.078 0.000 1.204 3 D CA -0.583 53.385 54.000 -0.054 0.000 0.873 3 D CB 1.342 42.127 40.800 -0.024 0.000 1.645 3 D HN 0.123 nan 8.370 nan 0.000 0.502 4 c N 1.465 119.992 118.600 -0.121 0.000 2.382 4 c HA 0.861 5.431 4.570 0.000 0.000 0.363 4 c C 1.459 175.666 174.090 0.194 0.000 1.213 4 c CA -0.325 55.890 56.329 -0.190 0.000 2.363 4 c CB 0.951 42.903 42.510 -0.930 0.000 2.397 4 c HN 0.699 nan 8.230 nan 0.000 0.573 5 G N 0.513 109.487 108.800 0.290 0.000 2.630 5 G HA2 0.493 4.453 3.960 0.000 0.000 0.223 5 G HA3 0.493 4.453 3.960 0.000 0.000 0.223 5 G C -0.338 174.988 174.900 0.709 0.000 1.434 5 G CA -0.699 44.647 45.100 0.409 0.000 1.057 5 G HN 0.739 nan 8.290 nan 0.000 0.570 6 L N 2.321 123.830 121.223 0.477 0.000 2.514 6 L HA 0.150 4.490 4.340 0.000 0.000 0.280 6 L C -1.488 175.457 176.870 0.124 0.000 1.223 6 L CA -1.125 53.916 54.840 0.335 0.000 0.864 6 L CB 0.295 42.460 42.059 0.177 0.000 1.118 6 L HN 0.323 nan 8.230 nan 0.000 0.494 7 P HA 0.242 nan 4.420 nan 0.000 0.274 7 P C -2.558 174.516 177.300 -0.378 0.000 1.256 7 P CA -1.409 61.060 63.100 -1.052 0.000 0.795 7 P CB -0.390 30.549 31.700 -1.269 0.000 1.038 8 P HA 0.116 nan 4.420 nan 0.000 0.269 8 P C -0.487 176.813 177.300 -0.001 0.000 1.215 8 P CA 0.251 63.304 63.100 -0.079 0.000 0.780 8 P CB 0.053 31.707 31.700 -0.077 0.000 0.898 9 D N 1.385 121.781 120.400 -0.006 0.000 2.295 9 D HA 0.195 4.835 4.640 0.000 0.000 0.248 9 D C -1.009 175.266 176.300 -0.042 0.000 1.154 9 D CA -0.049 53.957 54.000 0.010 0.000 0.857 9 D CB 0.263 41.060 40.800 -0.005 0.000 1.117 9 D HN -0.111 nan 8.370 nan 0.000 0.468 10 V N 6.352 126.237 119.914 -0.049 0.000 2.417 10 V HA 0.370 4.490 4.120 0.000 0.000 0.291 10 V C -1.997 174.000 176.094 -0.162 0.000 1.024 10 V CA -1.817 60.384 62.300 -0.165 0.000 0.861 10 V CB 1.622 33.238 31.823 -0.346 0.000 0.985 10 V HN 0.578 nan 8.190 nan 0.000 0.436 11 P HA 0.177 nan 4.420 nan 0.000 0.267 11 P C 0.258 177.329 177.300 -0.382 0.000 1.209 11 P CA 0.378 63.344 63.100 -0.224 0.000 0.763 11 P CB 0.141 31.726 31.700 -0.190 0.000 0.816 12 N N -0.368 118.085 118.700 -0.412 0.000 2.829 12 N HA -0.178 4.562 4.740 0.000 0.000 0.250 12 N C -0.289 174.902 175.510 -0.532 0.000 1.090 12 N CA 1.501 54.138 53.050 -0.688 0.000 0.781 12 N CB -1.624 35.971 38.487 -1.487 0.000 1.124 12 N HN 0.571 nan 8.380 nan 0.000 0.559 13 A N -0.359 122.285 122.820 -0.294 0.000 2.539 13 A HA 0.751 5.071 4.320 0.000 0.000 0.296 13 A C -0.934 176.692 177.584 0.069 0.000 1.073 13 A CA -0.561 51.402 52.037 -0.122 0.000 0.700 13 A CB 2.022 20.930 19.000 -0.154 0.000 1.296 13 A HN -0.023 nan 8.150 nan 0.000 0.405 14 Q N 1.393 121.259 119.800 0.110 0.000 2.337 14 Q HA 0.527 4.867 4.340 0.000 0.000 0.270 14 Q C -2.777 173.178 176.000 -0.076 0.000 1.043 14 Q CA -1.800 54.027 55.803 0.039 0.000 0.794 14 Q CB 2.746 31.482 28.738 -0.003 0.000 1.281 14 Q HN 0.601 nan 8.270 nan 0.000 0.446 15 P HA 0.316 nan 4.420 nan 0.000 0.284 15 P C -1.197 175.901 177.300 -0.337 0.000 1.258 15 P CA -0.523 62.156 63.100 -0.701 0.000 0.824 15 P CB 1.011 32.042 31.700 -1.115 0.000 1.038 16 A N 3.490 126.140 122.820 -0.284 0.000 2.316 16 A HA 0.351 4.671 4.320 0.000 0.000 0.311 16 A C 1.071 178.595 177.584 -0.099 0.000 1.339 16 A CA -0.502 51.454 52.037 -0.135 0.000 0.960 16 A CB -0.642 18.308 19.000 -0.083 0.000 1.152 16 A HN 0.542 nan 8.150 nan 0.000 0.547 17 L N 0.833 122.044 121.223 -0.020 0.000 2.513 17 L HA 0.171 4.511 4.340 0.000 0.000 0.222 17 L C 0.466 177.432 176.870 0.160 0.000 1.096 17 L CA 0.137 55.062 54.840 0.141 0.000 0.857 17 L CB -0.374 41.805 42.059 0.201 0.000 1.026 17 L HN 0.825 nan 8.230 nan 0.000 0.469 18 E N 0.443 120.684 120.200 0.068 0.000 2.389 18 E HA -0.246 4.104 4.350 0.000 0.000 0.243 18 E C 0.993 177.614 176.600 0.033 0.000 1.154 18 E CA 0.429 56.858 56.400 0.048 0.000 0.723 18 E CB -1.439 28.292 29.700 0.052 0.000 1.261 18 E HN 0.677 nan 8.360 nan 0.000 0.390 19 G N -0.254 108.561 108.800 0.025 0.000 2.175 19 G HA2 -0.376 3.584 3.960 0.000 0.000 0.244 19 G HA3 -0.376 3.584 3.960 0.000 0.000 0.244 19 G C 0.185 175.066 174.900 -0.033 0.000 0.982 19 G CA 0.410 45.509 45.100 -0.001 0.000 0.641 19 G HN 0.567 nan 8.290 nan 0.000 0.527 20 R N -1.449 119.018 120.500 -0.055 0.000 2.888 20 R HA 0.808 5.148 4.340 0.000 0.000 0.266 20 R C 0.754 176.881 176.300 -0.289 0.000 1.020 20 R CA -0.050 55.928 56.100 -0.202 0.000 0.963 20 R CB 1.178 31.291 30.300 -0.311 0.000 1.197 20 R HN 0.332 nan 8.270 nan 0.000 0.481 21 T N -3.058 111.276 114.554 -0.366 0.000 3.004 21 T HA 0.168 4.518 4.350 0.000 0.000 0.266 21 T C 0.238 174.761 174.700 -0.294 0.000 0.986 21 T CA -0.242 61.742 62.100 -0.194 0.000 0.902 21 T CB 0.402 69.240 68.868 -0.050 0.000 1.118 21 T HN 0.402 nan 8.240 nan 0.000 0.522 22 S N 0.496 115.823 115.700 -0.621 0.000 2.521 22 S HA 0.765 5.235 4.470 0.000 0.000 0.295 22 S C -1.803 172.397 174.600 -0.667 0.000 1.098 22 S CA -0.806 57.154 58.200 -0.401 0.000 0.999 22 S CB 0.657 63.752 63.200 -0.176 0.000 1.034 22 S HN 0.310 nan 8.310 nan 0.000 0.483 23 F N 4.355 124.351 119.950 0.077 0.000 2.556 23 F HA 0.552 5.079 4.527 0.000 0.000 0.314 23 F C -2.241 173.535 175.800 -0.040 0.000 1.106 23 F CA -2.083 55.957 58.000 0.066 0.000 0.911 23 F CB 2.074 41.208 39.000 0.223 0.000 1.190 23 F HN 0.332 nan 8.300 nan 0.000 0.448 24 P HA 0.048 nan 4.420 nan 0.000 0.276 24 P C -0.359 176.931 177.300 -0.018 0.000 1.244 24 P CA -0.350 62.764 63.100 0.023 0.000 0.801 24 P CB 0.924 32.638 31.700 0.023 0.000 1.006 25 E N 1.295 121.459 120.200 -0.061 0.000 2.534 25 E HA -0.162 4.189 4.350 0.000 0.000 0.264 25 E C 0.088 176.659 176.600 -0.048 0.000 0.981 25 E CA 1.117 57.464 56.400 -0.089 0.000 0.948 25 E CB -0.066 29.591 29.700 -0.071 0.000 0.934 25 E HN 0.456 nan 8.360 nan 0.000 0.459 26 D N 1.401 121.768 120.400 -0.056 0.000 2.911 26 D HA -0.139 4.501 4.640 0.000 0.000 0.199 26 D C -0.509 175.809 176.300 0.029 0.000 1.041 26 D CA 1.016 55.009 54.000 -0.011 0.000 1.013 26 D CB -1.246 39.551 40.800 -0.005 0.000 1.093 26 D HN 0.372 nan 8.370 nan 0.000 0.431 27 T N 0.908 115.489 114.554 0.045 0.000 2.870 27 T HA 0.335 4.685 4.350 0.000 0.000 0.300 27 T C 0.527 175.337 174.700 0.183 0.000 0.989 27 T CA -0.114 62.064 62.100 0.131 0.000 1.139 27 T CB 1.721 70.727 68.868 0.229 0.000 0.920 27 T HN -0.133 nan 8.240 nan 0.000 0.537 28 V N 6.008 126.003 119.914 0.135 0.000 2.370 28 V HA 0.445 4.565 4.120 0.000 0.000 0.283 28 V C 0.096 176.217 176.094 0.046 0.000 1.023 28 V CA -0.676 61.689 62.300 0.108 0.000 0.857 28 V CB 1.154 33.011 31.823 0.056 0.000 0.985 28 V HN 0.761 nan 8.190 nan 0.000 0.443 29 I N 4.029 124.590 120.570 -0.015 0.000 2.378 29 I HA 0.418 4.588 4.170 0.000 0.000 0.291 29 I C 0.225 176.256 176.117 -0.143 0.000 0.992 29 I CA -0.110 61.084 61.300 -0.177 0.000 1.154 29 I CB 2.166 39.882 38.000 -0.474 0.000 1.315 29 I HN 0.524 nan 8.210 nan 0.000 0.448 30 T N 5.119 119.588 114.554 -0.141 0.000 2.867 30 T HA 0.488 4.838 4.350 0.000 0.000 0.282 30 T C -0.737 173.907 174.700 -0.094 0.000 1.000 30 T CA -0.333 61.733 62.100 -0.057 0.000 1.042 30 T CB 0.806 69.650 68.868 -0.040 0.000 0.973 30 T HN 0.192 nan 8.240 nan 0.000 0.465 31 Y N 1.038 121.300 120.300 -0.064 0.000 2.420 31 Y HA 0.499 5.049 4.550 0.000 0.000 0.334 31 Y C 0.787 176.789 175.900 0.169 0.000 1.094 31 Y CA -0.999 57.143 58.100 0.069 0.000 1.126 31 Y CB 1.435 40.025 38.460 0.217 0.000 1.217 31 Y HN 0.180 nan 8.280 nan 0.000 0.462 32 K N 2.148 122.710 120.400 0.270 0.000 2.413 32 K HA 0.360 4.680 4.320 0.000 0.000 0.257 32 K C -1.032 175.648 176.600 0.133 0.000 0.946 32 K CA -0.592 55.811 56.287 0.194 0.000 0.823 32 K CB 1.522 34.078 32.500 0.093 0.000 1.109 32 K HN 0.740 nan 8.250 nan 0.000 0.427 33 c N 2.378 121.033 118.600 0.092 0.000 2.641 33 c HA -0.018 4.552 4.570 0.000 0.000 0.412 33 c C 1.159 175.265 174.090 0.026 0.000 1.312 33 c CA -0.070 56.230 56.329 -0.048 0.000 1.838 33 c CB -0.575 41.921 42.510 -0.024 0.000 2.682 33 c HN 0.684 nan 8.230 nan 0.000 0.627 34 E N 0.402 120.607 120.200 0.008 0.000 2.351 34 E HA 0.159 4.509 4.350 0.000 0.000 0.255 34 E C -0.010 176.726 176.600 0.226 0.000 1.188 34 E CA -0.496 55.963 56.400 0.098 0.000 0.940 34 E CB 0.462 30.195 29.700 0.055 0.000 1.094 34 E HN 0.632 nan 8.360 nan 0.000 0.474 35 E N 0.255 120.553 120.200 0.164 0.000 2.502 35 E HA -0.097 4.253 4.350 0.000 0.000 0.261 35 E C -0.486 176.181 176.600 0.112 0.000 0.974 35 E CA 0.661 57.132 56.400 0.118 0.000 0.936 35 E CB 0.216 29.960 29.700 0.073 0.000 0.926 35 E HN 0.540 nan 8.360 nan 0.000 0.459 36 S N 0.911 116.611 115.700 0.000 0.000 3.482 36 S HA -0.221 4.249 4.470 0.000 0.000 0.294 36 S C -0.577 173.762 174.600 -0.434 0.000 1.244 36 S CA 0.783 58.869 58.200 -0.191 0.000 0.911 36 S CB -1.584 61.462 63.200 -0.257 0.000 1.070 36 S HN 0.484 nan 8.310 nan 0.000 0.614 37 F N 0.018 119.965 119.950 -0.005 0.000 2.569 37 F HA 0.646 5.173 4.527 0.000 0.000 0.312 37 F C 0.003 175.801 175.800 -0.002 0.000 1.109 37 F CA -0.929 57.060 58.000 -0.018 0.000 0.919 37 F CB 1.854 40.815 39.000 -0.065 0.000 1.211 37 F HN -0.038 nan 8.300 nan 0.000 0.446 38 V N 2.923 122.965 119.914 0.214 0.000 2.628 38 V HA 0.399 4.519 4.120 0.000 0.000 0.306 38 V C -0.466 175.671 176.094 0.071 0.000 1.045 38 V CA -1.287 61.102 62.300 0.148 0.000 0.905 38 V CB 1.983 33.926 31.823 0.201 0.000 0.997 38 V HN 0.682 nan 8.190 nan 0.000 0.436 39 K N 3.924 124.333 120.400 0.015 0.000 2.270 39 K HA 0.474 4.794 4.320 0.000 0.000 0.276 39 K C -0.716 175.725 176.600 -0.265 0.000 1.023 39 K CA -0.302 55.984 56.287 -0.003 0.000 0.955 39 K CB 0.972 33.579 32.500 0.179 0.000 0.975 39 K HN 0.565 nan 8.250 nan 0.000 0.471 40 I N 4.403 124.807 120.570 -0.277 0.000 2.379 40 I HA 0.106 4.277 4.170 0.000 0.000 0.290 40 I C -1.977 173.942 176.117 -0.329 0.000 1.063 40 I CA -2.391 58.569 61.300 -0.568 0.000 1.351 40 I CB 0.742 38.575 38.000 -0.279 0.000 1.410 40 I HN 0.454 nan 8.210 nan 0.000 0.505 41 P HA -0.023 nan 4.420 nan 0.000 0.263 41 P C 0.694 177.936 177.300 -0.097 0.000 1.175 41 P CA 0.651 63.650 63.100 -0.169 0.000 0.761 41 P CB 0.463 32.097 31.700 -0.111 0.000 0.794 42 G N 1.111 109.869 108.800 -0.070 0.000 2.182 42 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 42 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 42 G C -0.225 174.644 174.900 -0.052 0.000 1.042 42 G CA -0.338 44.732 45.100 -0.049 0.000 0.775 42 G HN 0.567 nan 8.290 nan 0.000 0.501 43 E N -0.540 119.618 120.200 -0.069 0.000 2.340 43 E HA 0.382 4.732 4.350 0.000 0.000 0.273 43 E C -0.113 176.396 176.600 -0.152 0.000 0.891 43 E CA -1.069 55.288 56.400 -0.073 0.000 0.757 43 E CB 1.734 31.424 29.700 -0.016 0.000 1.231 43 E HN 0.266 nan 8.360 nan 0.000 0.439 44 K N 1.303 121.594 120.400 -0.182 0.000 2.355 44 K HA 0.005 4.325 4.320 0.000 0.000 0.270 44 K C 0.204 176.449 176.600 -0.592 0.000 1.003 44 K CA 0.367 56.490 56.287 -0.273 0.000 0.957 44 K CB 0.299 32.679 32.500 -0.200 0.000 0.939 44 K HN 0.456 nan 8.250 nan 0.000 0.482 45 D N -0.723 119.305 120.400 -0.620 0.000 2.582 45 D HA 0.030 4.671 4.640 0.000 0.000 0.246 45 D C -0.637 175.403 176.300 -0.433 0.000 1.334 45 D CA -0.430 52.955 54.000 -1.026 0.000 0.805 45 D CB 0.177 40.511 40.800 -0.776 0.000 1.087 45 D HN 0.311 nan 8.370 nan 0.000 0.499 46 S N -1.038 114.510 115.700 -0.254 0.000 2.638 46 S HA 0.793 5.263 4.470 0.000 0.000 0.274 46 S C -0.491 174.094 174.600 -0.025 0.000 1.157 46 S CA -0.548 57.626 58.200 -0.043 0.000 0.826 46 S CB 1.915 65.088 63.200 -0.044 0.000 1.139 46 S HN 0.409 nan 8.310 nan 0.000 0.474 47 V N -1.184 118.759 119.914 0.048 0.000 3.074 47 V HA 0.869 4.989 4.120 0.000 0.000 0.314 47 V C -0.701 175.516 176.094 0.204 0.000 1.117 47 V CA -0.965 61.387 62.300 0.088 0.000 1.014 47 V CB 1.521 33.368 31.823 0.040 0.000 1.057 47 V HN 1.117 nan 8.190 nan 0.000 0.438 48 I N 1.187 121.950 120.570 0.322 0.000 2.619 48 I HA 0.547 4.717 4.170 0.000 0.000 0.292 48 I C -0.520 175.739 176.117 0.237 0.000 1.100 48 I CA -0.508 60.969 61.300 0.295 0.000 1.043 48 I CB 1.634 39.705 38.000 0.118 0.000 1.239 48 I HN 1.081 nan 8.210 nan 0.000 0.420 49 c N 8.649 127.209 118.600 -0.066 0.000 2.520 49 c HA 0.466 5.036 4.570 0.000 0.000 0.369 49 c C 0.184 174.115 174.090 -0.266 0.000 1.244 49 c CA -0.553 55.430 56.329 -0.577 0.000 1.677 49 c CB -1.980 40.035 42.510 -0.824 0.000 2.324 49 c HN 0.625 nan 8.230 nan 0.000 0.557 50 L N 5.797 126.894 121.223 -0.211 0.000 2.440 50 L HA 0.536 4.877 4.340 0.000 0.000 0.262 50 L C 0.604 177.397 176.870 -0.128 0.000 1.072 50 L CA -0.851 53.919 54.840 -0.117 0.000 0.798 50 L CB 0.175 42.199 42.059 -0.057 0.000 1.307 50 L HN 0.397 nan 8.230 nan 0.000 0.475 51 K N 0.804 121.155 120.400 -0.081 0.000 2.414 51 K HA 0.226 4.546 4.320 0.000 0.000 0.272 51 K C 0.832 177.391 176.600 -0.069 0.000 0.993 51 K CA 0.725 56.970 56.287 -0.070 0.000 0.964 51 K CB 0.290 32.762 32.500 -0.046 0.000 0.925 51 K HN 0.908 nan 8.250 nan 0.000 0.487 52 G N 0.663 109.425 108.800 -0.065 0.000 2.157 52 G HA2 -0.332 3.628 3.960 0.000 0.000 0.248 52 G HA3 -0.332 3.628 3.960 0.000 0.000 0.248 52 G C 0.158 175.015 174.900 -0.071 0.000 0.979 52 G CA 0.591 45.659 45.100 -0.054 0.000 0.650 52 G HN 0.905 nan 8.290 nan 0.000 0.529 53 S N -1.534 114.098 115.700 -0.113 0.000 3.783 53 S HA -0.225 4.245 4.470 0.000 0.000 0.360 53 S C 0.036 174.529 174.600 -0.180 0.000 1.006 53 S CA 2.134 60.239 58.200 -0.158 0.000 1.115 53 S CB -1.306 61.839 63.200 -0.093 0.000 0.893 53 S HN 1.568 nan 8.310 nan 0.000 0.475 54 Q N 0.096 119.773 119.800 -0.204 0.000 2.356 54 Q HA 0.593 4.933 4.340 0.000 0.000 0.270 54 Q C -0.917 174.982 176.000 -0.168 0.000 1.058 54 Q CA -0.858 54.868 55.803 -0.127 0.000 0.802 54 Q CB 1.022 29.736 28.738 -0.040 0.000 1.303 54 Q HN 0.585 nan 8.270 nan 0.000 0.444 55 W N 1.581 122.881 121.300 0.001 0.000 2.313 55 W HA 0.285 4.945 4.660 0.000 0.000 0.328 55 W C 0.787 177.299 176.519 -0.012 0.000 1.197 55 W CA -0.462 56.877 57.345 -0.010 0.000 1.235 55 W CB 1.254 30.706 29.460 -0.013 0.000 1.158 55 W HN 0.582 nan 8.180 nan 0.000 0.578 56 S N 1.173 117.035 115.700 0.270 0.000 2.600 56 S HA 0.129 4.599 4.470 0.000 0.000 0.265 56 S C -0.096 174.568 174.600 0.107 0.000 1.325 56 S CA -0.831 57.450 58.200 0.136 0.000 1.002 56 S CB 0.705 63.963 63.200 0.096 0.000 0.921 56 S HN 0.407 nan 8.310 nan 0.000 0.554 57 D N 0.485 120.914 120.400 0.049 0.000 2.339 57 D HA 0.439 5.079 4.640 0.000 0.000 0.245 57 D C -0.317 175.967 176.300 -0.028 0.000 1.115 57 D CA 0.115 54.123 54.000 0.013 0.000 0.917 57 D CB 1.122 41.925 40.800 0.005 0.000 1.192 57 D HN 0.610 nan 8.370 nan 0.000 0.428 58 I N 0.723 121.255 120.570 -0.063 0.000 2.692 58 I HA 0.155 4.325 4.170 0.000 0.000 0.293 58 I C -1.285 174.775 176.117 -0.095 0.000 1.200 58 I CA -0.548 60.684 61.300 -0.113 0.000 1.036 58 I CB 2.003 39.871 38.000 -0.220 0.000 1.258 58 I HN 0.102 nan 8.210 nan 0.000 0.421 59 E N 4.726 124.891 120.200 -0.058 0.000 2.222 59 E HA 0.371 4.721 4.350 0.000 0.000 0.267 59 E C -1.099 175.513 176.600 0.020 0.000 0.963 59 E CA -0.635 55.748 56.400 -0.030 0.000 0.837 59 E CB 1.171 30.861 29.700 -0.017 0.000 1.183 59 E HN 0.436 nan 8.360 nan 0.000 0.403 60 E N 1.327 121.510 120.200 -0.029 0.000 2.529 60 E HA -0.043 4.307 4.350 0.000 0.000 0.259 60 E C -0.113 176.488 176.600 0.002 0.000 0.966 60 E CA 0.519 56.870 56.400 -0.082 0.000 0.937 60 E CB 0.084 29.709 29.700 -0.125 0.000 0.923 60 E HN 0.459 nan 8.360 nan 0.000 0.468 61 F N -0.386 119.478 119.950 -0.143 0.000 2.772 61 F HA 0.388 4.915 4.527 0.000 0.000 0.316 61 F C -0.294 175.444 175.800 -0.103 0.000 1.114 61 F CA -0.902 57.026 58.000 -0.121 0.000 1.191 61 F CB 0.017 38.936 39.000 -0.135 0.000 1.065 61 F HN 0.165 nan 8.300 nan 0.000 0.534 62 c N 1.314 119.612 118.600 -0.503 0.000 2.493 62 c HA 0.727 5.297 4.570 0.000 0.000 0.326 62 c C -0.266 173.825 174.090 0.002 0.000 1.200 62 c CA -0.466 55.665 56.329 -0.329 0.000 1.739 62 c CB 1.110 43.281 42.510 -0.565 0.000 2.300 62 c HN 0.523 nan 8.230 nan 0.000 0.500 63 N N -0.013 118.836 118.700 0.248 0.000 2.525 63 N HA 0.595 5.335 4.740 0.000 0.000 0.270 63 N C -0.900 174.813 175.510 0.338 0.000 1.321 63 N CA -0.565 52.711 53.050 0.377 0.000 0.797 63 N CB 1.115 39.794 38.487 0.320 0.000 1.529 63 N HN 0.541 nan 8.380 nan 0.000 0.491 64 R N -0.746 119.732 120.500 -0.037 0.000 3.157 64 R HA -0.107 4.233 4.340 0.000 0.000 0.259 64 R C -1.139 175.127 176.300 -0.057 0.000 1.018 64 R CA 0.718 56.757 56.100 -0.101 0.000 0.678 64 R CB -2.201 28.064 30.300 -0.058 0.000 1.225 64 R HN 0.665 nan 8.270 nan 0.000 0.408 65 S N -1.722 113.928 115.700 -0.083 0.000 2.618 65 S HA 0.698 5.169 4.470 0.000 0.000 0.277 65 S C 0.468 175.008 174.600 -0.101 0.000 1.138 65 S CA -0.495 57.651 58.200 -0.089 0.000 0.844 65 S CB 1.788 64.973 63.200 -0.025 0.000 1.127 65 S HN 0.314 nan 8.310 nan 0.000 0.474 66 c N 1.528 120.040 118.600 -0.146 0.000 2.633 66 c HA 0.513 5.083 4.570 0.000 0.000 0.345 66 c C 1.031 175.181 174.090 0.100 0.000 1.384 66 c CA -0.085 56.105 56.329 -0.233 0.000 2.418 66 c CB -0.248 41.751 42.510 -0.852 0.000 2.425 66 c HN 1.000 nan 8.230 nan 0.000 0.705 67 E N -0.187 120.103 120.200 0.151 0.000 2.351 67 E HA 0.292 4.642 4.350 0.000 0.000 0.255 67 E C -0.520 176.413 176.600 0.555 0.000 1.188 67 E CA -0.267 56.312 56.400 0.298 0.000 0.940 67 E CB 0.415 30.240 29.700 0.208 0.000 1.094 67 E HN 0.395 nan 8.360 nan 0.000 0.474 68 V N 3.464 123.650 119.914 0.453 0.000 2.599 68 V HA 0.036 4.156 4.120 0.000 0.000 0.300 68 V C -2.041 174.168 176.094 0.192 0.000 1.034 68 V CA -1.108 61.445 62.300 0.422 0.000 1.115 68 V CB 0.298 32.303 31.823 0.305 0.000 0.934 68 V HN 0.610 nan 8.190 nan 0.000 0.485 69 P HA 0.019 nan 4.420 nan 0.000 0.263 69 P C 0.017 177.218 177.300 -0.165 0.000 1.175 69 P CA 0.301 63.054 63.100 -0.578 0.000 0.761 69 P CB 0.054 31.200 31.700 -0.923 0.000 0.794 70 T N 3.477 117.977 114.554 -0.090 0.000 2.903 70 T HA 0.049 4.399 4.350 0.000 0.000 0.314 70 T C 0.640 175.330 174.700 -0.017 0.000 1.078 70 T CA -0.385 61.708 62.100 -0.012 0.000 1.114 70 T CB 0.299 69.173 68.868 0.011 0.000 0.987 70 T HN 0.291 nan 8.240 nan 0.000 0.548 71 R N 2.200 122.699 120.500 -0.002 0.000 2.351 71 R HA 0.184 4.524 4.340 0.000 0.000 0.318 71 R C -0.518 175.760 176.300 -0.038 0.000 1.055 71 R CA -0.093 56.006 56.100 -0.002 0.000 0.968 71 R CB -0.173 30.130 30.300 0.004 0.000 0.974 71 R HN 0.543 nan 8.270 nan 0.000 0.439 72 L N 4.070 125.259 121.223 -0.057 0.000 2.343 72 L HA 0.263 4.603 4.340 0.000 0.000 0.275 72 L C 1.263 178.042 176.870 -0.152 0.000 1.056 72 L CA -0.724 54.027 54.840 -0.147 0.000 0.804 72 L CB 1.380 43.273 42.059 -0.277 0.000 1.203 72 L HN 0.611 nan 8.230 nan 0.000 0.440 73 N N 0.215 118.800 118.700 -0.191 0.000 2.424 73 N HA -0.075 4.665 4.740 0.000 0.000 0.178 73 N C 1.465 176.688 175.510 -0.479 0.000 1.060 73 N CA 1.000 53.942 53.050 -0.179 0.000 0.901 73 N CB 0.381 38.833 38.487 -0.058 0.000 0.979 73 N HN 0.703 nan 8.380 nan 0.000 0.451 74 S N -0.428 114.841 115.700 -0.719 0.000 2.483 74 S HA 0.413 4.883 4.470 0.000 0.000 0.221 74 S C 0.788 174.932 174.600 -0.760 0.000 1.030 74 S CA -0.236 57.129 58.200 -1.393 0.000 0.925 74 S CB 0.491 63.111 63.200 -0.966 0.000 0.795 74 S HN 0.216 nan 8.310 nan 0.000 0.511 75 A N 1.395 123.966 122.820 -0.416 0.000 2.475 75 A HA 0.760 5.081 4.320 0.000 0.000 0.301 75 A C -0.449 177.197 177.584 0.104 0.000 1.059 75 A CA -0.539 51.430 52.037 -0.113 0.000 0.710 75 A CB 1.624 20.598 19.000 -0.044 0.000 1.288 75 A HN 0.628 nan 8.150 nan 0.000 0.408 76 S N 1.356 117.172 115.700 0.194 0.000 2.503 76 S HA 0.678 5.148 4.470 0.000 0.000 0.301 76 S C -0.407 174.262 174.600 0.115 0.000 1.087 76 S CA -0.729 57.573 58.200 0.170 0.000 1.042 76 S CB 1.033 64.270 63.200 0.062 0.000 1.043 76 S HN 0.713 nan 8.310 nan 0.000 0.489 77 L N 2.610 123.753 121.223 -0.133 0.000 2.543 77 L HA 0.219 4.559 4.340 0.000 0.000 0.285 77 L C 0.813 177.618 176.870 -0.107 0.000 1.236 77 L CA 0.899 55.493 54.840 -0.411 0.000 0.871 77 L CB -0.209 41.632 42.059 -0.364 0.000 1.121 77 L HN 0.761 nan 8.230 nan 0.000 0.501 78 K N 1.882 122.269 120.400 -0.021 0.000 2.090 78 K HA 0.200 4.520 4.320 0.000 0.000 0.250 78 K C -0.299 176.329 176.600 0.046 0.000 1.004 78 K CA -0.816 55.512 56.287 0.068 0.000 0.919 78 K CB 0.760 33.340 32.500 0.132 0.000 1.045 78 K HN 0.459 nan 8.250 nan 0.000 0.471 79 Q N 1.750 121.518 119.800 -0.054 0.000 2.327 79 Q HA 0.077 4.417 4.340 0.000 0.000 0.254 79 Q C -1.868 173.896 176.000 -0.393 0.000 0.952 79 Q CA -0.966 54.742 55.803 -0.159 0.000 0.884 79 Q CB 0.843 29.520 28.738 -0.101 0.000 1.224 79 Q HN 0.203 nan 8.270 nan 0.000 0.422 80 P HA 0.043 nan 4.420 nan 0.000 0.275 80 P C -0.224 176.926 177.300 -0.250 0.000 1.310 80 P CA 0.335 63.229 63.100 -0.344 0.000 0.904 80 P CB 0.233 31.770 31.700 -0.271 0.000 1.381 81 Y N 0.089 120.397 120.300 0.014 0.000 2.241 81 Y HA -0.141 4.409 4.550 0.000 0.000 0.286 81 Y C 2.382 178.314 175.900 0.053 0.000 1.166 81 Y CA 0.538 58.672 58.100 0.056 0.000 1.203 81 Y CB -1.275 37.139 38.460 -0.076 0.000 0.977 81 Y HN -0.075 nan 8.280 nan 0.000 0.529 82 I N 0.528 121.156 120.570 0.098 0.000 2.700 82 I HA -0.225 3.945 4.170 0.000 0.000 0.261 82 I C 1.918 178.078 176.117 0.072 0.000 1.219 82 I CA 1.852 63.184 61.300 0.054 0.000 1.463 82 I CB -0.062 37.944 38.000 0.009 0.000 1.092 82 I HN 0.395 nan 8.210 nan 0.000 0.452 83 T N -3.125 111.469 114.554 0.066 0.000 3.054 83 T HA 0.245 4.595 4.350 0.000 0.000 0.255 83 T C 0.603 175.343 174.700 0.066 0.000 1.035 83 T CA -0.419 61.713 62.100 0.053 0.000 0.941 83 T CB -0.001 68.876 68.868 0.016 0.000 1.026 83 T HN 0.292 nan 8.240 nan 0.000 0.533 84 Q N 1.594 121.470 119.800 0.127 0.000 2.221 84 Q HA 0.532 4.872 4.340 0.000 0.000 0.242 84 Q C 0.188 176.150 176.000 -0.064 0.000 0.940 84 Q CA -0.478 55.349 55.803 0.040 0.000 0.896 84 Q CB 1.089 29.871 28.738 0.073 0.000 1.226 84 Q HN 0.565 nan 8.270 nan 0.000 0.463 85 N N -1.255 117.235 118.700 -0.350 0.000 2.067 85 N HA 0.004 4.744 4.740 0.000 0.000 0.227 85 N C -1.100 174.092 175.510 -0.529 0.000 1.348 85 N CA -0.335 52.516 53.050 -0.331 0.000 0.879 85 N CB 0.373 38.835 38.487 -0.042 0.000 1.109 85 N HN 0.509 nan 8.380 nan 0.000 0.501 86 Y N 1.208 121.035 120.300 -0.788 0.000 2.385 86 Y HA 0.493 5.043 4.550 0.000 0.000 0.341 86 Y C -1.235 174.311 175.900 -0.592 0.000 0.965 86 Y CA -1.149 56.656 58.100 -0.491 0.000 1.180 86 Y CB 0.294 38.622 38.460 -0.220 0.000 1.139 86 Y HN -0.071 nan 8.280 nan 0.000 0.502 87 F N 8.345 128.127 119.950 -0.280 0.000 2.710 87 F HA 0.333 4.860 4.527 0.000 0.000 0.345 87 F C -2.344 173.197 175.800 -0.431 0.000 1.362 87 F CA -2.282 55.552 58.000 -0.278 0.000 1.175 87 F CB 0.583 39.609 39.000 0.042 0.000 1.561 87 F HN 0.404 nan 8.300 nan 0.000 0.593 88 P HA -0.000 nan 4.420 nan 0.000 0.271 88 P C 0.220 177.398 177.300 -0.203 0.000 1.233 88 P CA -0.002 62.912 63.100 -0.309 0.000 0.789 88 P CB 1.264 32.782 31.700 -0.305 0.000 0.951 89 V N 1.191 121.006 119.914 -0.165 0.000 2.644 89 V HA 0.179 4.300 4.120 0.000 0.000 0.305 89 V C 1.870 177.899 176.094 -0.109 0.000 1.053 89 V CA 2.166 64.374 62.300 -0.155 0.000 1.186 89 V CB -0.728 31.026 31.823 -0.115 0.000 0.895 89 V HN 1.108 nan 8.190 nan 0.000 0.490 90 G N 3.630 112.365 108.800 -0.107 0.000 2.232 90 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 90 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 90 G C 0.360 175.244 174.900 -0.028 0.000 0.996 90 G CA 0.000 45.067 45.100 -0.056 0.000 0.626 90 G HN 0.767 nan 8.290 nan 0.000 0.509 91 T N 1.378 115.912 114.554 -0.033 0.000 2.867 91 T HA 0.417 4.767 4.350 0.000 0.000 0.297 91 T C 0.274 175.041 174.700 0.111 0.000 0.989 91 T CA 0.872 63.007 62.100 0.057 0.000 1.159 91 T CB 1.850 70.795 68.868 0.128 0.000 0.928 91 T HN 1.383 nan 8.240 nan 0.000 0.538 92 V N 5.609 125.569 119.914 0.078 0.000 2.448 92 V HA 0.801 4.921 4.120 0.000 0.000 0.295 92 V C -0.238 175.733 176.094 -0.203 0.000 1.025 92 V CA -0.753 61.551 62.300 0.007 0.000 0.859 92 V CB 1.408 33.215 31.823 -0.025 0.000 0.988 92 V HN 0.757 nan 8.190 nan 0.000 0.431 93 V N 3.186 122.848 119.914 -0.421 0.000 2.881 93 V HA 0.785 4.905 4.120 0.000 0.000 0.316 93 V C -0.417 175.141 176.094 -0.893 0.000 1.070 93 V CA -0.579 61.067 62.300 -1.089 0.000 0.976 93 V CB 1.761 32.971 31.823 -1.023 0.000 1.038 93 V HN 1.125 nan 8.190 nan 0.000 0.446 94 E N 0.955 120.500 120.200 -1.090 0.000 2.227 94 E HA 0.571 4.921 4.350 0.000 0.000 0.268 94 E C -1.886 174.495 176.600 -0.365 0.000 0.907 94 E CA -0.733 55.398 56.400 -0.448 0.000 0.786 94 E CB 2.041 31.649 29.700 -0.153 0.000 1.191 94 E HN 0.759 nan 8.360 nan 0.000 0.411 95 Y N 0.770 120.951 120.300 -0.199 0.000 2.567 95 Y HA 0.331 4.881 4.550 0.000 0.000 0.333 95 Y C -0.124 175.796 175.900 0.032 0.000 1.106 95 Y CA -0.552 57.522 58.100 -0.044 0.000 1.157 95 Y CB 1.821 40.333 38.460 0.088 0.000 1.277 95 Y HN 0.503 nan 8.280 nan 0.000 0.490 96 E N -0.072 120.280 120.200 0.253 0.000 2.314 96 E HA 0.490 4.840 4.350 0.000 0.000 0.272 96 E C -1.509 175.187 176.600 0.160 0.000 0.884 96 E CA -0.907 55.597 56.400 0.172 0.000 0.753 96 E CB 1.329 31.087 29.700 0.097 0.000 1.213 96 E HN 0.506 nan 8.360 nan 0.000 0.432 97 c N 2.397 121.072 118.600 0.124 0.000 2.679 97 c HA 0.174 4.744 4.570 0.000 0.000 0.417 97 c C 0.949 175.064 174.090 0.041 0.000 1.302 97 c CA -0.193 56.178 56.329 0.069 0.000 1.973 97 c CB -0.720 41.843 42.510 0.089 0.000 2.715 97 c HN 0.655 nan 8.230 nan 0.000 0.628 98 R N 2.791 123.287 120.500 -0.008 0.000 2.541 98 R HA 0.486 4.826 4.340 0.000 0.000 0.254 98 R C -2.450 173.911 176.300 0.102 0.000 1.130 98 R CA -0.990 55.120 56.100 0.018 0.000 1.152 98 R CB 0.293 30.565 30.300 -0.045 0.000 1.222 98 R HN 0.522 nan 8.270 nan 0.000 0.579 99 P HA 0.192 nan 4.420 nan 0.000 0.301 99 P C -0.994 176.219 177.300 -0.146 0.000 1.337 99 P CA -0.563 62.510 63.100 -0.047 0.000 0.889 99 P CB 1.651 33.301 31.700 -0.084 0.000 1.050 100 G N 2.624 111.019 108.800 -0.676 0.000 3.628 100 G HA2 0.467 4.427 3.960 0.000 0.000 0.328 100 G HA3 0.467 4.427 3.960 0.000 0.000 0.328 100 G C -1.107 173.463 174.900 -0.550 0.000 1.200 100 G CA -0.204 44.522 45.100 -0.623 0.000 1.364 100 G HN 0.353 nan 8.290 nan 0.000 0.503 101 Y N 0.565 120.747 120.300 -0.197 0.000 2.524 101 Y HA 0.678 5.228 4.550 0.000 0.000 0.344 101 Y C 0.673 176.529 175.900 -0.072 0.000 1.012 101 Y CA -1.232 56.811 58.100 -0.095 0.000 1.068 101 Y CB 2.278 40.698 38.460 -0.066 0.000 1.249 101 Y HN 0.486 nan 8.280 nan 0.000 0.468 102 R N 0.838 121.396 120.500 0.097 0.000 2.837 102 R HA 0.626 4.966 4.340 0.000 0.000 0.271 102 R C -0.973 175.371 176.300 0.072 0.000 0.993 102 R CA -1.294 54.842 56.100 0.059 0.000 0.931 102 R CB 1.422 31.732 30.300 0.016 0.000 1.206 102 R HN 0.465 nan 8.270 nan 0.000 0.474 103 R N 1.204 121.747 120.500 0.072 0.000 2.590 103 R HA -0.005 4.335 4.340 0.000 0.000 0.274 103 R C -0.383 175.959 176.300 0.071 0.000 1.061 103 R CA 0.005 56.159 56.100 0.090 0.000 1.081 103 R CB 0.652 31.006 30.300 0.090 0.000 0.984 103 R HN 0.677 nan 8.270 nan 0.000 0.448 104 E N 4.473 124.724 120.200 0.085 0.000 2.079 104 E HA 0.232 4.582 4.350 0.000 0.000 0.252 104 E C -1.872 174.769 176.600 0.069 0.000 0.992 104 E CA -2.092 54.347 56.400 0.065 0.000 0.829 104 E CB 0.943 30.679 29.700 0.060 0.000 1.158 104 E HN 0.222 nan 8.360 nan 0.000 0.435 105 P HA -0.281 nan 4.420 nan 0.000 0.218 105 P C 1.075 178.398 177.300 0.038 0.000 1.152 105 P CA 1.718 64.843 63.100 0.042 0.000 0.857 105 P CB 0.104 31.822 31.700 0.030 0.000 0.787 106 S N -2.034 113.688 115.700 0.037 0.000 2.507 106 S HA -0.031 4.439 4.470 0.000 0.000 0.235 106 S C 0.662 175.284 174.600 0.037 0.000 0.988 106 S CA 0.404 58.622 58.200 0.031 0.000 0.944 106 S CB -0.969 62.247 63.200 0.026 0.000 0.762 106 S HN 0.028 nan 8.310 nan 0.000 0.526 107 L N 1.118 122.375 121.223 0.057 0.000 2.342 107 L HA 0.539 4.879 4.340 0.000 0.000 0.271 107 L C 0.171 177.073 176.870 0.053 0.000 1.008 107 L CA -0.781 54.103 54.840 0.073 0.000 0.818 107 L CB 1.879 44.013 42.059 0.125 0.000 1.296 107 L HN 0.039 nan 8.230 nan 0.000 0.427 108 S N 2.211 117.908 115.700 -0.006 0.000 2.545 108 S HA 0.368 4.838 4.470 0.000 0.000 0.275 108 S C -1.965 172.416 174.600 -0.366 0.000 1.299 108 S CA -1.062 57.068 58.200 -0.117 0.000 1.048 108 S CB 0.812 63.945 63.200 -0.112 0.000 0.938 108 S HN 0.456 nan 8.310 nan 0.000 0.496 109 P HA 0.321 nan 4.420 nan 0.000 0.248 109 P C -0.950 175.849 177.300 -0.836 0.000 1.708 109 P CA -0.179 62.197 63.100 -1.208 0.000 1.062 109 P CB -0.154 31.295 31.700 -0.419 0.000 1.562 110 K N 0.320 120.382 120.400 -0.563 0.000 2.316 110 K HA 0.620 4.940 4.320 0.000 0.000 0.251 110 K C -0.566 175.911 176.600 -0.205 0.000 0.934 110 K CA -0.798 55.305 56.287 -0.307 0.000 0.802 110 K CB 2.368 34.743 32.500 -0.208 0.000 1.171 110 K HN 0.015 nan 8.250 nan 0.000 0.426 111 L N 1.516 122.665 121.223 -0.123 0.000 2.362 111 L HA 0.491 4.831 4.340 0.000 0.000 0.271 111 L C -0.555 176.406 176.870 0.152 0.000 1.002 111 L CA -0.729 54.117 54.840 0.011 0.000 0.818 111 L CB 2.420 44.466 42.059 -0.022 0.000 1.298 111 L HN 0.640 nan 8.230 nan 0.000 0.420 112 T N 0.633 115.328 114.554 0.236 0.000 2.855 112 T HA 0.167 4.517 4.350 0.000 0.000 0.281 112 T C -0.621 174.154 174.700 0.125 0.000 1.007 112 T CA -0.328 61.887 62.100 0.191 0.000 1.009 112 T CB 1.698 70.596 68.868 0.050 0.000 0.983 112 T HN 0.598 nan 8.240 nan 0.000 0.455 113 c N 5.911 124.393 118.600 -0.196 0.000 2.464 113 c HA 0.502 5.072 4.570 0.000 0.000 0.370 113 c C 0.102 173.999 174.090 -0.322 0.000 1.267 113 c CA -0.731 55.206 56.329 -0.653 0.000 1.781 113 c CB -2.083 39.910 42.510 -0.862 0.000 2.431 113 c HN 0.586 nan 8.230 nan 0.000 0.556 114 L N 5.381 126.440 121.223 -0.275 0.000 2.468 114 L HA 0.288 4.628 4.340 0.000 0.000 0.254 114 L C 1.574 178.346 176.870 -0.163 0.000 1.171 114 L CA 0.425 55.167 54.840 -0.162 0.000 0.809 114 L CB 0.146 42.140 42.059 -0.109 0.000 1.155 114 L HN 0.729 nan 8.230 nan 0.000 0.473 115 Q N 0.526 120.259 119.800 -0.111 0.000 2.234 115 Q HA -0.201 4.140 4.340 0.000 0.000 0.206 115 Q C 0.913 176.852 176.000 -0.102 0.000 0.980 115 Q CA 1.664 57.409 55.803 -0.096 0.000 0.869 115 Q CB -0.015 28.683 28.738 -0.066 0.000 0.912 115 Q HN 0.715 nan 8.270 nan 0.000 0.436 116 N N -0.286 118.352 118.700 -0.103 0.000 2.383 116 N HA 0.003 4.743 4.740 0.000 0.000 0.192 116 N C -0.149 175.285 175.510 -0.127 0.000 1.141 116 N CA 0.226 53.218 53.050 -0.097 0.000 0.851 116 N CB 0.095 38.538 38.487 -0.073 0.000 0.976 116 N HN 0.184 nan 8.380 nan 0.000 0.465 117 L N -1.994 119.123 121.223 -0.176 0.000 4.140 117 L HA -0.281 4.059 4.340 0.000 0.000 0.406 117 L C -0.868 175.845 176.870 -0.263 0.000 1.175 117 L CA 0.776 55.480 54.840 -0.227 0.000 0.939 117 L CB -1.671 40.283 42.059 -0.175 0.000 2.105 117 L HN 0.362 nan 8.230 nan 0.000 0.803 118 K N -1.142 119.100 120.400 -0.264 0.000 2.385 118 K HA 0.522 4.842 4.320 0.000 0.000 0.248 118 K C -0.723 175.716 176.600 -0.268 0.000 0.955 118 K CA -0.758 55.398 56.287 -0.218 0.000 0.816 118 K CB 1.305 33.757 32.500 -0.080 0.000 1.250 118 K HN 0.005 nan 8.250 nan 0.000 0.434 119 W N 1.781 123.053 121.300 -0.048 0.000 2.251 119 W HA 0.136 4.796 4.660 0.000 0.000 0.329 119 W C 0.772 177.264 176.519 -0.044 0.000 1.234 119 W CA -0.263 57.047 57.345 -0.059 0.000 1.228 119 W CB 0.788 30.209 29.460 -0.064 0.000 1.135 119 W HN 0.579 nan 8.180 nan 0.000 0.576 120 S N 0.653 116.485 115.700 0.221 0.000 2.580 120 S HA 0.075 4.545 4.470 0.000 0.000 0.261 120 S C 0.159 174.818 174.600 0.098 0.000 1.366 120 S CA -0.765 57.501 58.200 0.109 0.000 0.996 120 S CB -0.021 63.227 63.200 0.080 0.000 0.902 120 S HN 0.420 nan 8.310 nan 0.000 0.566 121 T N 1.885 116.473 114.554 0.057 0.000 2.916 121 T HA 0.445 4.795 4.350 0.000 0.000 0.303 121 T C 0.451 175.179 174.700 0.048 0.000 1.025 121 T CA 0.172 62.298 62.100 0.044 0.000 1.142 121 T CB 0.197 69.082 68.868 0.027 0.000 0.947 121 T HN 0.908 nan 8.240 nan 0.000 0.544 122 A N 3.255 126.097 122.820 0.037 0.000 2.363 122 A HA 0.621 4.941 4.320 0.000 0.000 0.270 122 A C 0.397 178.002 177.584 0.036 0.000 1.121 122 A CA -0.693 51.368 52.037 0.039 0.000 0.800 122 A CB 0.139 19.127 19.000 -0.020 0.000 1.052 122 A HN 0.872 nan 8.150 nan 0.000 0.493 123 V N 0.017 119.991 119.914 0.100 0.000 3.113 123 V HA 0.673 4.794 4.120 0.000 0.000 0.316 123 V C -0.259 175.823 176.094 -0.019 0.000 1.125 123 V CA -0.934 61.409 62.300 0.071 0.000 1.026 123 V CB 1.633 33.527 31.823 0.119 0.000 1.080 123 V HN 0.727 nan 8.190 nan 0.000 0.444 124 E N 1.832 121.996 120.200 -0.061 0.000 2.346 124 E HA 0.256 4.606 4.350 0.000 0.000 0.317 124 E C 0.407 176.935 176.600 -0.119 0.000 1.404 124 E CA 0.032 56.331 56.400 -0.168 0.000 1.534 124 E CB -0.613 29.036 29.700 -0.085 0.000 1.309 124 E HN 0.745 nan 8.360 nan 0.000 0.499 125 F N -2.277 117.642 119.950 -0.053 0.000 2.502 125 F HA 0.099 4.626 4.527 0.000 0.000 0.298 125 F C 0.573 176.363 175.800 -0.017 0.000 1.111 125 F CA -0.592 57.386 58.000 -0.036 0.000 1.445 125 F CB -0.031 38.938 39.000 -0.050 0.000 1.081 125 F HN 0.024 nan 8.300 nan 0.000 0.558 126 c N 4.289 122.682 118.600 -0.344 0.000 2.316 126 c HA 0.437 5.007 4.570 0.000 0.000 0.324 126 c C 0.167 174.243 174.090 -0.023 0.000 1.226 126 c CA -1.418 54.831 56.329 -0.134 0.000 1.450 126 c CB 0.053 42.422 42.510 -0.234 0.000 2.123 126 c HN 0.407 nan 8.230 nan 0.000 0.454 127 K N 2.589 123.038 120.400 0.081 0.000 2.139 127 K HA 0.538 4.858 4.320 0.000 0.000 0.243 127 K C -0.671 175.995 176.600 0.109 0.000 0.983 127 K CA -0.610 55.740 56.287 0.105 0.000 0.890 127 K CB 1.334 33.855 32.500 0.034 0.000 1.090 127 K HN 0.467 nan 8.250 nan 0.000 0.445 128 K N 1.622 122.017 120.400 -0.009 0.000 2.368 128 K HA 0.078 4.398 4.320 0.000 0.000 0.282 128 K C -0.223 176.292 176.600 -0.141 0.000 1.035 128 K CA 0.048 56.204 56.287 -0.218 0.000 0.973 128 K CB 0.767 33.184 32.500 -0.139 0.000 0.957 128 K HN 0.377 nan 8.250 nan 0.000 0.474 129 K N 0.866 121.143 120.400 -0.205 0.000 2.180 129 K HA 0.062 4.382 4.320 0.000 0.000 0.251 129 K C 0.099 176.631 176.600 -0.113 0.000 1.014 129 K CA -0.063 56.135 56.287 -0.150 0.000 0.913 129 K CB 1.050 33.425 32.500 -0.207 0.000 1.008 129 K HN 0.378 nan 8.250 nan 0.000 0.490 130 S N 0.637 116.277 115.700 -0.101 0.000 2.475 130 S HA 0.263 4.733 4.470 0.000 0.000 0.298 130 S C -0.283 174.228 174.600 -0.149 0.000 1.119 130 S CA -0.931 57.211 58.200 -0.097 0.000 1.085 130 S CB 0.597 63.768 63.200 -0.049 0.000 1.028 130 S HN 0.584 nan 8.310 nan 0.000 0.489 131 c N 4.880 123.335 118.600 -0.241 0.000 2.500 131 c HA 0.547 5.117 4.570 0.000 0.000 0.367 131 c C -1.933 172.082 174.090 -0.126 0.000 1.283 131 c CA -1.120 54.968 56.329 -0.401 0.000 2.456 131 c CB 0.127 41.961 42.510 -1.127 0.000 2.457 131 c HN 0.712 nan 8.230 nan 0.000 0.632 132 P HA 0.035 nan 4.420 nan 0.000 0.270 132 P C -0.533 176.968 177.300 0.335 0.000 1.227 132 P CA 0.015 63.208 63.100 0.154 0.000 0.788 132 P CB 0.301 32.113 31.700 0.186 0.000 0.926 133 N N 2.005 120.834 118.700 0.214 0.000 2.411 133 N HA -0.014 4.727 4.740 0.000 0.000 0.261 133 N C -1.569 174.062 175.510 0.200 0.000 1.248 133 N CA -1.040 52.122 53.050 0.187 0.000 0.885 133 N CB -0.230 38.315 38.487 0.096 0.000 1.062 133 N HN 0.168 nan 8.380 nan 0.000 0.471 134 P HA 0.095 nan 4.420 nan 0.000 0.223 134 P C 0.607 177.852 177.300 -0.092 0.000 1.151 134 P CA 1.033 64.079 63.100 -0.089 0.000 0.787 134 P CB -0.140 31.439 31.700 -0.202 0.000 0.788 135 G N -0.698 108.082 108.800 -0.033 0.000 2.498 135 G HA2 -0.192 3.768 3.960 0.000 0.000 0.251 135 G HA3 -0.192 3.768 3.960 0.000 0.000 0.251 135 G C -0.631 174.228 174.900 -0.069 0.000 1.170 135 G CA -0.099 44.974 45.100 -0.045 0.000 0.944 135 G HN 0.348 nan 8.290 nan 0.000 0.567 136 E N -1.106 119.041 120.200 -0.089 0.000 2.408 136 E HA 0.734 5.084 4.350 0.000 0.000 0.275 136 E C -0.815 175.706 176.600 -0.131 0.000 0.935 136 E CA -0.612 55.731 56.400 -0.095 0.000 0.775 136 E CB 1.728 31.385 29.700 -0.071 0.000 1.277 136 E HN 0.650 nan 8.360 nan 0.000 0.455 137 I N 2.044 122.533 120.570 -0.136 0.000 2.382 137 I HA 0.399 4.569 4.170 0.000 0.000 0.286 137 I C -0.034 175.998 176.117 -0.142 0.000 1.002 137 I CA -0.819 60.386 61.300 -0.158 0.000 1.135 137 I CB 1.500 39.391 38.000 -0.182 0.000 1.288 137 I HN 0.283 nan 8.210 nan 0.000 0.448 138 R N 6.972 127.392 120.500 -0.134 0.000 2.484 138 R HA 0.061 4.401 4.340 0.000 0.000 0.293 138 R C 0.312 176.470 176.300 -0.237 0.000 1.023 138 R CA 0.483 56.494 56.100 -0.147 0.000 1.037 138 R CB 0.126 30.361 30.300 -0.107 0.000 0.951 138 R HN 0.774 nan 8.270 nan 0.000 0.418 139 N N 1.324 119.837 118.700 -0.311 0.000 2.850 139 N HA -0.150 4.591 4.740 0.000 0.000 0.249 139 N C -0.413 174.845 175.510 -0.421 0.000 1.060 139 N CA 1.411 54.122 53.050 -0.566 0.000 0.825 139 N CB -0.953 36.807 38.487 -1.212 0.000 1.132 139 N HN 0.832 nan 8.380 nan 0.000 0.564 140 G N -0.778 107.879 108.800 -0.238 0.000 2.975 140 G HA2 0.726 4.686 3.960 0.000 0.000 0.291 140 G HA3 0.726 4.686 3.960 0.000 0.000 0.291 140 G C -1.296 173.543 174.900 -0.102 0.000 1.334 140 G CA -0.334 44.676 45.100 -0.150 0.000 0.843 140 G HN 0.072 nan 8.290 nan 0.000 0.548 141 Q N -1.227 118.539 119.800 -0.057 0.000 2.456 141 Q HA 0.572 4.912 4.340 0.000 0.000 0.284 141 Q C -1.305 174.708 176.000 0.023 0.000 1.061 141 Q CA -0.664 55.119 55.803 -0.033 0.000 0.799 141 Q CB 3.186 31.901 28.738 -0.038 0.000 1.445 141 Q HN 0.441 nan 8.270 nan 0.000 0.411 142 I N 0.950 121.532 120.570 0.020 0.000 2.433 142 I HA 0.293 4.463 4.170 0.000 0.000 0.292 142 I C -1.021 175.077 176.117 -0.031 0.000 1.001 142 I CA -0.773 60.565 61.300 0.062 0.000 1.119 142 I CB 1.778 39.819 38.000 0.069 0.000 1.289 142 I HN 0.504 nan 8.210 nan 0.000 0.438 143 D N 6.302 126.644 120.400 -0.095 0.000 2.329 143 D HA 0.329 4.970 4.640 0.000 0.000 0.232 143 D C -0.885 175.334 176.300 -0.135 0.000 1.088 143 D CA -0.264 53.669 54.000 -0.111 0.000 0.835 143 D CB 1.686 42.410 40.800 -0.126 0.000 1.078 143 D HN 0.128 nan 8.370 nan 0.000 0.495 144 V N 7.716 127.580 119.914 -0.083 0.000 2.235 144 V HA 0.223 4.343 4.120 0.000 0.000 0.266 144 V C -1.039 175.031 176.094 -0.041 0.000 1.055 144 V CA -0.974 61.291 62.300 -0.059 0.000 0.844 144 V CB 0.928 32.740 31.823 -0.018 0.000 1.097 144 V HN 0.550 nan 8.190 nan 0.000 0.453 145 P HA 0.020 nan 4.420 nan 0.000 0.217 145 P C 0.868 178.155 177.300 -0.022 0.000 1.151 145 P CA 1.163 64.238 63.100 -0.041 0.000 0.828 145 P CB 0.527 32.195 31.700 -0.053 0.000 0.788 146 G N -1.058 107.734 108.800 -0.013 0.000 4.566 146 G HA2 0.508 4.468 3.960 0.000 0.000 0.276 146 G HA3 0.508 4.468 3.960 0.000 0.000 0.276 146 G C 0.231 175.139 174.900 0.013 0.000 1.248 146 G CA 0.141 45.239 45.100 -0.003 0.000 0.858 146 G HN 0.484 nan 8.290 nan 0.000 0.549 147 G N 0.658 109.473 108.800 0.025 0.000 2.796 147 G HA2 -0.075 3.885 3.960 0.000 0.000 0.226 147 G HA3 -0.075 3.885 3.960 0.000 0.000 0.226 147 G C 0.570 175.526 174.900 0.094 0.000 1.381 147 G CA 0.053 45.180 45.100 0.044 0.000 0.867 147 G HN 1.564 nan 8.290 nan 0.000 0.552 148 I N -2.391 118.240 120.570 0.103 0.000 3.658 148 I HA 0.542 4.712 4.170 0.000 0.000 0.328 148 I C 0.483 176.590 176.117 -0.017 0.000 1.567 148 I CA -0.729 60.668 61.300 0.163 0.000 1.078 148 I CB -0.198 37.986 38.000 0.305 0.000 1.267 148 I HN 0.350 nan 8.210 nan 0.000 0.495 149 L N 0.643 121.849 121.223 -0.028 0.000 2.468 149 L HA 0.371 4.711 4.340 0.000 0.000 0.254 149 L C 0.210 177.037 176.870 -0.071 0.000 1.171 149 L CA -0.765 54.038 54.840 -0.061 0.000 0.809 149 L CB 0.662 42.696 42.059 -0.042 0.000 1.155 149 L HN 0.219 nan 8.230 nan 0.000 0.473 150 F N 1.041 120.847 119.950 -0.241 0.000 2.580 150 F HA 0.168 4.695 4.527 0.000 0.000 0.398 150 F C 1.107 176.805 175.800 -0.170 0.000 1.023 150 F CA 1.065 58.914 58.000 -0.252 0.000 1.188 150 F CB 0.169 38.959 39.000 -0.351 0.000 1.005 150 F HN 0.651 nan 8.300 nan 0.000 0.546 151 G N 3.447 111.967 108.800 -0.467 0.000 2.195 151 G HA2 -0.152 3.808 3.960 0.000 0.000 0.224 151 G HA3 -0.152 3.808 3.960 0.000 0.000 0.224 151 G C 0.135 174.970 174.900 -0.109 0.000 0.990 151 G CA -0.172 44.657 45.100 -0.451 0.000 0.639 151 G HN 1.291 nan 8.290 nan 0.000 0.514 152 A N 0.016 122.810 122.820 -0.044 0.000 2.332 152 A HA 0.736 5.056 4.320 0.000 0.000 0.258 152 A C 0.510 178.182 177.584 0.146 0.000 1.087 152 A CA 1.220 53.288 52.037 0.052 0.000 0.802 152 A CB 0.543 19.582 19.000 0.066 0.000 1.042 152 A HN 0.809 nan 8.150 nan 0.000 0.489 153 T N 1.552 116.130 114.554 0.042 0.000 2.863 153 T HA 0.613 4.963 4.350 0.000 0.000 0.285 153 T C -0.237 174.316 174.700 -0.245 0.000 1.009 153 T CA -0.084 61.876 62.100 -0.233 0.000 0.989 153 T CB 0.907 69.592 68.868 -0.305 0.000 1.004 153 T HN 0.767 nan 8.240 nan 0.000 0.455 154 I N -0.398 119.906 120.570 -0.442 0.000 2.769 154 I HA 0.844 5.014 4.170 0.000 0.000 0.298 154 I C -0.367 175.267 176.117 -0.805 0.000 1.128 154 I CA -0.991 60.012 61.300 -0.494 0.000 1.031 154 I CB 2.501 40.206 38.000 -0.491 0.000 1.235 154 I HN 0.639 nan 8.210 nan 0.000 0.423 155 S N 3.568 118.853 115.700 -0.691 0.000 2.607 155 S HA 0.788 5.258 4.470 0.000 0.000 0.303 155 S C -0.933 173.238 174.600 -0.714 0.000 1.086 155 S CA -0.678 57.061 58.200 -0.768 0.000 0.995 155 S CB 1.532 64.497 63.200 -0.391 0.000 1.084 155 S HN 0.561 nan 8.310 nan 0.000 0.507 156 F N 0.921 120.783 119.950 -0.148 0.000 2.546 156 F HA 0.755 5.282 4.527 0.000 0.000 0.320 156 F C 0.593 176.327 175.800 -0.110 0.000 1.076 156 F CA -0.711 57.209 58.000 -0.134 0.000 0.928 156 F CB 2.414 41.333 39.000 -0.135 0.000 1.189 156 F HN 0.864 nan 8.300 nan 0.000 0.465 157 S N 0.519 116.269 115.700 0.083 0.000 2.588 157 S HA 0.750 5.220 4.470 0.000 0.000 0.275 157 S C -1.595 172.993 174.600 -0.020 0.000 1.130 157 S CA -0.773 57.430 58.200 0.004 0.000 0.855 157 S CB 1.574 64.757 63.200 -0.027 0.000 1.116 157 S HN 0.714 nan 8.310 nan 0.000 0.472 158 c N 2.161 120.737 118.600 -0.039 0.000 2.379 158 c HA 0.551 5.121 4.570 0.000 0.000 0.323 158 c C 0.770 174.834 174.090 -0.043 0.000 1.262 158 c CA -0.667 55.633 56.329 -0.048 0.000 1.581 158 c CB 0.186 42.680 42.510 -0.026 0.000 2.221 158 c HN 1.044 nan 8.230 nan 0.000 0.497 159 N N 0.979 119.638 118.700 -0.068 0.000 2.267 159 N HA 0.081 4.821 4.740 0.000 0.000 0.226 159 N C -0.118 175.403 175.510 0.019 0.000 1.314 159 N CA 0.127 53.153 53.050 -0.041 0.000 0.887 159 N CB 0.357 38.795 38.487 -0.080 0.000 1.120 159 N HN 0.633 nan 8.380 nan 0.000 0.440 160 T N 0.749 115.274 114.554 -0.049 0.000 2.831 160 T HA 0.237 4.587 4.350 0.000 0.000 0.291 160 T C 1.298 175.861 174.700 -0.228 0.000 0.981 160 T CA 0.799 62.776 62.100 -0.206 0.000 1.174 160 T CB 0.137 68.810 68.868 -0.325 0.000 0.929 160 T HN 0.825 nan 8.240 nan 0.000 0.532 161 G N 2.192 110.807 108.800 -0.309 0.000 2.179 161 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 161 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 161 G C -0.327 174.317 174.900 -0.426 0.000 0.990 161 G CA -0.570 44.331 45.100 -0.333 0.000 0.646 161 G HN 0.671 nan 8.290 nan 0.000 0.517 162 Y N -0.130 120.073 120.300 -0.161 0.000 2.512 162 Y HA 0.706 5.256 4.550 0.000 0.000 0.348 162 Y C 0.207 176.016 175.900 -0.151 0.000 0.990 162 Y CA -1.087 56.934 58.100 -0.132 0.000 1.033 162 Y CB 1.941 40.342 38.460 -0.097 0.000 1.259 162 Y HN 0.096 nan 8.280 nan 0.000 0.461 163 K N 2.996 123.381 120.400 -0.024 0.000 2.244 163 K HA 0.524 4.844 4.320 0.000 0.000 0.260 163 K C -1.399 175.045 176.600 -0.260 0.000 0.951 163 K CA -0.713 55.459 56.287 -0.192 0.000 0.826 163 K CB 1.243 33.565 32.500 -0.296 0.000 1.108 163 K HN 0.797 nan 8.250 nan 0.000 0.433 164 L N 4.888 125.932 121.223 -0.297 0.000 2.360 164 L HA 0.335 4.675 4.340 0.000 0.000 0.276 164 L C -1.425 175.199 176.870 -0.411 0.000 1.121 164 L CA -0.231 54.472 54.840 -0.227 0.000 0.845 164 L CB 0.156 42.143 42.059 -0.120 0.000 1.143 164 L HN 0.581 nan 8.230 nan 0.000 0.452 165 F N 4.606 124.555 119.950 -0.002 0.000 2.499 165 F HA 0.752 5.279 4.527 0.000 0.000 0.333 165 F C 0.638 176.433 175.800 -0.009 0.000 1.138 165 F CA 0.114 58.114 58.000 -0.001 0.000 0.945 165 F CB 1.533 40.532 39.000 -0.000 0.000 1.181 165 F HN 0.683 nan 8.300 nan 0.000 0.435 166 G N 1.307 110.213 108.800 0.178 0.000 2.265 166 G HA2 0.075 4.035 3.960 0.000 0.000 0.246 166 G HA3 0.075 4.035 3.960 0.000 0.000 0.246 166 G C -1.164 173.794 174.900 0.096 0.000 1.299 166 G CA -0.735 44.428 45.100 0.106 0.000 1.117 166 G HN 0.616 nan 8.290 nan 0.000 0.485 167 S N -0.234 115.530 115.700 0.106 0.000 2.584 167 S HA 0.502 4.972 4.470 0.000 0.000 0.273 167 S C 1.393 176.148 174.600 0.257 0.000 1.311 167 S CA 0.570 58.870 58.200 0.167 0.000 1.034 167 S CB 1.521 64.845 63.200 0.207 0.000 0.939 167 S HN 1.641 nan 8.310 nan 0.000 0.513 168 T N -2.249 112.407 114.554 0.170 0.000 3.060 168 T HA 0.289 4.639 4.350 0.000 0.000 0.249 168 T C 0.593 175.218 174.700 -0.125 0.000 1.079 168 T CA 0.242 62.405 62.100 0.104 0.000 1.013 168 T CB -0.308 68.569 68.868 0.014 0.000 0.975 168 T HN 0.784 nan 8.240 nan 0.000 0.518 169 S N -0.426 115.165 115.700 -0.182 0.000 2.615 169 S HA 0.726 5.197 4.470 0.000 0.000 0.269 169 S C -1.205 173.171 174.600 -0.373 0.000 1.161 169 S CA -0.709 57.134 58.200 -0.595 0.000 0.817 169 S CB 1.938 64.874 63.200 -0.440 0.000 1.131 169 S HN 0.225 nan 8.310 nan 0.000 0.467 170 S N -0.101 115.249 115.700 -0.584 0.000 2.541 170 S HA 0.810 5.280 4.470 0.000 0.000 0.271 170 S C -2.137 172.306 174.600 -0.262 0.000 1.133 170 S CA -0.671 57.435 58.200 -0.158 0.000 0.876 170 S CB 0.707 63.934 63.200 0.045 0.000 1.105 170 S HN 0.570 nan 8.310 nan 0.000 0.470 171 F N 1.599 121.742 119.950 0.322 0.000 2.520 171 F HA 0.464 4.991 4.527 0.000 0.000 0.322 171 F C 0.421 176.392 175.800 0.286 0.000 1.103 171 F CA -0.849 57.326 58.000 0.292 0.000 0.926 171 F CB 1.312 40.382 39.000 0.117 0.000 1.154 171 F HN 0.574 nan 8.300 nan 0.000 0.453 172 c N 6.153 124.872 118.600 0.198 0.000 2.492 172 c HA 0.596 5.166 4.570 0.000 0.000 0.362 172 c C -0.484 173.642 174.090 0.060 0.000 1.207 172 c CA -0.369 55.825 56.329 -0.225 0.000 1.626 172 c CB -2.147 40.045 42.510 -0.530 0.000 2.239 172 c HN 0.508 nan 8.230 nan 0.000 0.547 173 L N 6.446 127.737 121.223 0.113 0.000 2.303 173 L HA 0.564 4.904 4.340 0.000 0.000 0.266 173 L C 0.385 177.347 176.870 0.153 0.000 1.011 173 L CA -0.947 54.025 54.840 0.221 0.000 0.818 173 L CB 1.328 43.481 42.059 0.157 0.000 1.326 173 L HN 0.602 nan 8.230 nan 0.000 0.435 174 I N 0.840 121.508 120.570 0.164 0.000 2.618 174 I HA 0.125 4.295 4.170 0.000 0.000 0.284 174 I C -0.149 175.945 176.117 -0.037 0.000 1.146 174 I CA 0.520 61.762 61.300 -0.096 0.000 1.425 174 I CB 1.013 38.886 38.000 -0.210 0.000 1.383 174 I HN 0.599 nan 8.210 nan 0.000 0.562 175 S N 6.045 121.704 115.700 -0.067 0.000 2.542 175 S HA 0.593 5.063 4.470 0.000 0.000 0.245 175 S C 0.350 174.925 174.600 -0.042 0.000 1.325 175 S CA 0.289 58.469 58.200 -0.032 0.000 1.176 175 S CB 0.129 63.318 63.200 -0.019 0.000 1.045 175 S HN 1.307 nan 8.310 nan 0.000 0.481 176 G N 4.180 112.960 108.800 -0.033 0.000 2.646 176 G HA2 -0.394 3.566 3.960 0.000 0.000 0.324 176 G HA3 -0.394 3.566 3.960 0.000 0.000 0.324 176 G C 1.290 176.161 174.900 -0.049 0.000 1.195 176 G CA 0.996 46.078 45.100 -0.031 0.000 0.976 176 G HN 1.594 nan 8.290 nan 0.000 0.546 177 S N 0.279 115.952 115.700 -0.045 0.000 2.489 177 S HA 0.353 4.823 4.470 0.000 0.000 0.228 177 S C 1.407 175.960 174.600 -0.078 0.000 0.995 177 S CA 1.700 59.870 58.200 -0.051 0.000 0.934 177 S CB -0.246 62.933 63.200 -0.035 0.000 0.771 177 S HN 1.980 nan 8.310 nan 0.000 0.522 178 S N 0.770 116.414 115.700 -0.093 0.000 3.137 178 S HA 0.800 5.270 4.470 0.000 0.000 0.292 178 S C -0.571 173.924 174.600 -0.176 0.000 1.041 178 S CA -0.280 57.844 58.200 -0.127 0.000 0.956 178 S CB 0.965 64.108 63.200 -0.095 0.000 1.360 178 S HN 0.796 nan 8.310 nan 0.000 0.690 179 V N -1.065 118.740 119.914 -0.182 0.000 2.709 179 V HA 0.802 4.922 4.120 0.000 0.000 0.308 179 V C -1.382 174.603 176.094 -0.181 0.000 1.062 179 V CA -0.631 61.555 62.300 -0.191 0.000 0.901 179 V CB 1.318 33.006 31.823 -0.225 0.000 1.003 179 V HN 0.866 nan 8.190 nan 0.000 0.425 180 Q N 1.722 121.435 119.800 -0.146 0.000 2.544 180 Q HA 0.453 4.794 4.340 0.000 0.000 0.291 180 Q C -1.482 174.452 176.000 -0.109 0.000 1.068 180 Q CA -0.384 55.334 55.803 -0.142 0.000 0.785 180 Q CB 2.740 31.469 28.738 -0.016 0.000 1.481 180 Q HN 0.902 nan 8.270 nan 0.000 0.430 181 W N 1.602 122.947 121.300 0.075 0.000 2.303 181 W HA 0.018 4.678 4.660 0.000 0.000 0.318 181 W C 1.790 178.375 176.519 0.109 0.000 1.362 181 W CA 0.318 57.721 57.345 0.096 0.000 1.234 181 W CB 0.711 30.225 29.460 0.090 0.000 1.248 181 W HN 0.802 nan 8.180 nan 0.000 0.546 182 S N 1.133 117.089 115.700 0.426 0.000 2.370 182 S HA -0.166 4.304 4.470 0.000 0.000 0.226 182 S C 0.219 174.975 174.600 0.259 0.000 1.033 182 S CA 1.145 59.528 58.200 0.305 0.000 1.011 182 S CB -0.162 63.248 63.200 0.350 0.000 0.852 182 S HN 0.494 nan 8.310 nan 0.000 0.457 183 D N 2.041 122.612 120.400 0.285 0.000 2.527 183 D HA 0.494 5.135 4.640 0.000 0.000 0.233 183 D C -2.855 173.538 176.300 0.156 0.000 1.063 183 D CA -1.570 52.553 54.000 0.204 0.000 0.880 183 D CB 1.914 42.840 40.800 0.210 0.000 1.457 183 D HN 0.231 nan 8.370 nan 0.000 0.475 184 P HA 0.178 nan 4.420 nan 0.000 0.276 184 P C -0.225 176.983 177.300 -0.153 0.000 1.252 184 P CA -0.740 62.353 63.100 -0.011 0.000 0.802 184 P CB 0.942 32.641 31.700 -0.002 0.000 1.035 185 L N 3.397 124.460 121.223 -0.267 0.000 2.534 185 L HA 0.169 4.509 4.340 0.000 0.000 0.271 185 L C -1.366 175.284 176.870 -0.367 0.000 1.178 185 L CA -1.008 53.530 54.840 -0.504 0.000 0.907 185 L CB -1.205 40.620 42.059 -0.390 0.000 1.164 185 L HN 0.389 nan 8.230 nan 0.000 0.482 186 P HA 0.149 nan 4.420 nan 0.000 0.293 186 P C -0.869 176.347 177.300 -0.140 0.000 1.298 186 P CA -0.538 62.441 63.100 -0.201 0.000 0.757 186 P CB 0.738 32.347 31.700 -0.151 0.000 1.262 187 E N -1.413 118.775 120.200 -0.021 0.000 2.222 187 E HA 0.368 4.718 4.350 0.000 0.000 0.267 187 E C -1.226 175.415 176.600 0.069 0.000 0.884 187 E CA -0.709 55.706 56.400 0.026 0.000 0.764 187 E CB 1.209 30.957 29.700 0.081 0.000 1.169 187 E HN 0.296 nan 8.360 nan 0.000 0.413 188 c N 4.836 123.459 118.600 0.037 0.000 2.225 188 c HA 0.392 4.963 4.570 0.000 0.000 0.328 188 c C -0.065 174.155 174.090 0.215 0.000 1.187 188 c CA -0.588 55.780 56.329 0.066 0.000 1.665 188 c CB -0.885 41.589 42.510 -0.059 0.000 2.253 188 c HN 0.482 nan 8.230 nan 0.000 0.497 189 R N 2.478 123.127 120.500 0.248 0.000 2.346 189 R HA 0.266 4.606 4.340 0.000 0.000 0.311 189 R C 0.136 176.472 176.300 0.059 0.000 0.983 189 R CA -0.361 55.889 56.100 0.250 0.000 0.880 189 R CB 1.237 31.794 30.300 0.429 0.000 1.100 189 R HN 0.737 nan 8.270 nan 0.000 0.453 190 E N 3.127 123.243 120.200 -0.139 0.000 2.558 190 E HA -0.064 4.286 4.350 0.000 0.000 0.255 190 E C -0.361 175.860 176.600 -0.632 0.000 0.968 190 E CA 0.228 56.252 56.400 -0.627 0.000 0.939 190 E CB 0.481 29.797 29.700 -0.641 0.000 0.921 190 E HN 0.358 nan 8.360 nan 0.000 0.477 191 I N 4.932 125.178 120.570 -0.540 0.000 2.441 191 I HA 0.059 4.229 4.170 0.000 0.000 0.287 191 I C -0.595 175.293 176.117 -0.382 0.000 1.049 191 I CA -0.226 60.853 61.300 -0.367 0.000 1.381 191 I CB 0.388 38.251 38.000 -0.230 0.000 1.409 191 I HN 0.432 nan 8.210 nan 0.000 0.523 192 Y N 4.538 124.799 120.300 -0.065 0.000 2.377 192 Y HA 0.344 4.894 4.550 0.000 0.000 0.339 192 Y C 0.354 176.195 175.900 -0.098 0.000 1.011 192 Y CA -0.870 57.190 58.100 -0.067 0.000 1.093 192 Y CB 1.334 39.742 38.460 -0.086 0.000 1.201 192 Y HN 0.491 nan 8.280 nan 0.000 0.455 193 c N 5.679 124.296 118.600 0.029 0.000 2.656 193 c HA 0.311 4.881 4.570 0.000 0.000 0.391 193 c C -1.597 172.522 174.090 0.047 0.000 1.300 193 c CA -0.984 55.236 56.329 -0.180 0.000 2.302 193 c CB -0.133 41.917 42.510 -0.767 0.000 2.655 193 c HN 0.594 nan 8.230 nan 0.000 0.656 194 P HA 0.179 nan 4.420 nan 0.000 0.271 194 P C -0.790 176.751 177.300 0.402 0.000 1.233 194 P CA 0.031 63.257 63.100 0.209 0.000 0.789 194 P CB 0.321 32.144 31.700 0.204 0.000 0.951 195 A N 3.111 126.087 122.820 0.260 0.000 2.546 195 A HA 0.257 4.578 4.320 0.000 0.000 0.243 195 A C -1.724 175.976 177.584 0.193 0.000 1.063 195 A CA -0.791 51.395 52.037 0.248 0.000 0.757 195 A CB -1.444 17.633 19.000 0.127 0.000 0.991 195 A HN 0.435 nan 8.150 nan 0.000 0.503 196 P HA 0.197 nan 4.420 nan 0.000 0.269 196 P C -2.625 174.520 177.300 -0.258 0.000 1.209 196 P CA -0.954 61.839 63.100 -0.512 0.000 0.776 196 P CB -0.127 31.063 31.700 -0.850 0.000 0.876 197 P HA 0.139 nan 4.420 nan 0.000 0.275 197 P C -0.308 176.979 177.300 -0.022 0.000 1.227 197 P CA -0.047 62.988 63.100 -0.109 0.000 0.781 197 P CB 0.685 32.309 31.700 -0.127 0.000 0.906 198 Q N 1.592 121.382 119.800 -0.016 0.000 2.260 198 Q HA 0.513 4.853 4.340 0.000 0.000 0.238 198 Q C 0.383 176.363 176.000 -0.033 0.000 0.948 198 Q CA -0.514 55.297 55.803 0.014 0.000 0.895 198 Q CB 1.339 30.070 28.738 -0.011 0.000 1.218 198 Q HN 0.547 nan 8.270 nan 0.000 0.470 199 I N -2.298 118.249 120.570 -0.039 0.000 2.689 199 I HA 0.442 4.613 4.170 0.000 0.000 0.299 199 I C -0.727 175.316 176.117 -0.123 0.000 1.059 199 I CA -1.187 60.040 61.300 -0.121 0.000 1.055 199 I CB 2.088 39.956 38.000 -0.220 0.000 1.243 199 I HN 0.159 nan 8.210 nan 0.000 0.425 200 D N 4.647 124.960 120.400 -0.145 0.000 2.425 200 D HA 0.070 4.710 4.640 0.000 0.000 0.247 200 D C 0.270 176.402 176.300 -0.280 0.000 1.147 200 D CA 0.725 54.621 54.000 -0.173 0.000 0.879 200 D CB 0.322 41.034 40.800 -0.147 0.000 1.179 200 D HN 0.704 nan 8.370 nan 0.000 0.456 201 N N 0.740 119.233 118.700 -0.345 0.000 2.741 201 N HA -0.155 4.585 4.740 0.000 0.000 0.250 201 N C 0.222 175.470 175.510 -0.436 0.000 1.115 201 N CA 1.340 54.026 53.050 -0.606 0.000 0.724 201 N CB -1.023 36.652 38.487 -1.352 0.000 1.090 201 N HN 0.625 nan 8.380 nan 0.000 0.558 202 G N -0.524 108.144 108.800 -0.220 0.000 2.708 202 G HA2 0.784 4.744 3.960 0.000 0.000 0.289 202 G HA3 0.784 4.744 3.960 0.000 0.000 0.289 202 G C -0.550 174.335 174.900 -0.025 0.000 1.416 202 G CA -0.531 44.508 45.100 -0.101 0.000 0.829 202 G HN 0.275 nan 8.290 nan 0.000 0.480 203 I N -2.696 117.895 120.570 0.035 0.000 3.174 203 I HA 0.738 4.908 4.170 0.000 0.000 0.313 203 I C -1.103 175.038 176.117 0.040 0.000 1.155 203 I CA -1.522 59.799 61.300 0.034 0.000 0.977 203 I CB 2.389 40.393 38.000 0.007 0.000 1.248 203 I HN 0.364 nan 8.210 nan 0.000 0.453 204 I N 2.302 122.838 120.570 -0.056 0.000 2.321 204 I HA 0.249 4.419 4.170 0.000 0.000 0.291 204 I C -0.210 175.842 176.117 -0.107 0.000 0.998 204 I CA -0.417 60.754 61.300 -0.215 0.000 1.227 204 I CB 1.487 39.329 38.000 -0.263 0.000 1.368 204 I HN 0.585 nan 8.210 nan 0.000 0.466 205 Q N 5.517 125.260 119.800 -0.096 0.000 2.300 205 Q HA 0.203 4.543 4.340 0.000 0.000 0.262 205 Q C 0.777 176.767 176.000 -0.016 0.000 1.109 205 Q CA -0.010 55.775 55.803 -0.030 0.000 0.905 205 Q CB 0.644 29.381 28.738 -0.002 0.000 1.280 205 Q HN 0.974 nan 8.270 nan 0.000 0.426 206 G N 3.088 111.886 108.800 -0.004 0.000 2.370 206 G HA2 -0.322 3.638 3.960 0.000 0.000 0.295 206 G HA3 -0.322 3.638 3.960 0.000 0.000 0.295 206 G C -0.119 174.800 174.900 0.032 0.000 1.045 206 G CA 0.370 45.475 45.100 0.009 0.000 1.199 206 G HN 0.717 nan 8.290 nan 0.000 0.513 207 E N -0.190 120.031 120.200 0.035 0.000 2.465 207 E HA 0.318 4.668 4.350 0.000 0.000 0.260 207 E C 1.014 177.658 176.600 0.072 0.000 0.980 207 E CA -0.060 56.400 56.400 0.101 0.000 0.927 207 E CB 0.400 30.142 29.700 0.070 0.000 0.934 207 E HN 0.556 nan 8.360 nan 0.000 0.459 208 R N 3.010 123.543 120.500 0.055 0.000 2.573 208 R HA 0.115 4.456 4.340 0.000 0.000 0.272 208 R C 0.424 176.628 176.300 -0.159 0.000 1.009 208 R CA -0.476 55.508 56.100 -0.194 0.000 1.059 208 R CB 0.685 30.676 30.300 -0.516 0.000 1.112 208 R HN 0.604 nan 8.270 nan 0.000 0.517 209 D N -0.076 120.247 120.400 -0.128 0.000 2.117 209 D HA -0.074 4.566 4.640 0.000 0.000 0.198 209 D C -0.290 176.113 176.300 0.172 0.000 0.982 209 D CA 1.548 55.556 54.000 0.014 0.000 0.828 209 D CB 0.307 41.063 40.800 -0.073 0.000 0.967 209 D HN 0.389 nan 8.370 nan 0.000 0.464 210 H N -1.856 117.000 119.070 -0.357 0.000 2.717 210 H HA 0.292 4.848 4.556 0.000 0.000 0.366 210 H C -1.101 174.018 175.328 -0.348 0.000 1.132 210 H CA -0.869 54.952 56.048 -0.378 0.000 1.180 210 H CB 1.502 30.852 29.762 -0.686 0.000 1.678 210 H HN -0.061 nan 8.280 nan 0.000 0.537 211 Y N 0.572 120.998 120.300 0.209 0.000 2.331 211 Y HA 0.403 4.953 4.550 0.000 0.000 0.334 211 Y C 0.633 176.654 175.900 0.203 0.000 0.960 211 Y CA -0.635 57.601 58.100 0.227 0.000 1.130 211 Y CB 2.039 40.676 38.460 0.295 0.000 1.164 211 Y HN 0.748 nan 8.280 nan 0.000 0.458 212 G N 0.766 109.739 108.800 0.288 0.000 2.613 212 G HA2 0.203 4.163 3.960 0.000 0.000 0.303 212 G HA3 0.203 4.163 3.960 0.000 0.000 0.303 212 G C -1.499 173.460 174.900 0.099 0.000 1.312 212 G CA -0.763 44.420 45.100 0.139 0.000 1.036 212 G HN 0.541 nan 8.290 nan 0.000 0.513 213 Y N 1.015 121.268 120.300 -0.078 0.000 2.916 213 Y HA 0.009 4.559 4.550 0.000 0.000 0.344 213 Y C 1.495 177.413 175.900 0.029 0.000 1.282 213 Y CA 0.598 58.670 58.100 -0.047 0.000 1.604 213 Y CB 0.234 38.653 38.460 -0.068 0.000 1.207 213 Y HN 0.631 nan 8.280 nan 0.000 0.561 214 R N 1.591 121.871 120.500 -0.366 0.000 3.922 214 R HA -0.265 4.075 4.340 0.000 0.000 0.447 214 R C -0.294 175.977 176.300 -0.048 0.000 1.035 214 R CA 1.192 57.098 56.100 -0.323 0.000 1.289 214 R CB -1.685 28.229 30.300 -0.644 0.000 1.906 214 R HN 0.861 nan 8.270 nan 0.000 0.540 215 Q N 0.873 120.718 119.800 0.074 0.000 2.327 215 Q HA 0.340 4.680 4.340 0.000 0.000 0.254 215 Q C 0.518 176.717 176.000 0.331 0.000 0.952 215 Q CA 0.371 56.297 55.803 0.205 0.000 0.884 215 Q CB 1.329 30.243 28.738 0.294 0.000 1.224 215 Q HN 0.320 nan 8.270 nan 0.000 0.422 216 S N 0.473 116.358 115.700 0.309 0.000 2.578 216 S HA 0.652 5.122 4.470 0.000 0.000 0.301 216 S C -0.698 174.021 174.600 0.198 0.000 1.091 216 S CA -0.868 57.508 58.200 0.292 0.000 1.032 216 S CB 1.879 65.201 63.200 0.202 0.000 1.064 216 S HN 0.462 nan 8.310 nan 0.000 0.508 217 V N 1.586 121.501 119.914 0.001 0.000 2.444 217 V HA 0.710 4.830 4.120 0.000 0.000 0.294 217 V C -0.634 175.306 176.094 -0.257 0.000 1.022 217 V CA -0.145 62.007 62.300 -0.247 0.000 0.850 217 V CB 1.239 32.638 31.823 -0.707 0.000 0.992 217 V HN 1.019 nan 8.190 nan 0.000 0.426 218 T N 7.085 121.525 114.554 -0.189 0.000 2.799 218 T HA 0.613 4.963 4.350 0.000 0.000 0.286 218 T C -0.851 173.745 174.700 -0.173 0.000 0.973 218 T CA 0.179 62.241 62.100 -0.063 0.000 1.035 218 T CB 0.822 69.702 68.868 0.020 0.000 0.932 218 T HN 0.672 nan 8.240 nan 0.000 0.469 219 Y N 0.807 121.161 120.300 0.089 0.000 2.453 219 Y HA 0.652 5.202 4.550 0.000 0.000 0.326 219 Y C 0.346 176.258 175.900 0.020 0.000 1.186 219 Y CA -0.976 57.126 58.100 0.003 0.000 1.200 219 Y CB 1.522 39.934 38.460 -0.080 0.000 1.247 219 Y HN 0.769 nan 8.280 nan 0.000 0.482 220 A N 0.735 123.646 122.820 0.151 0.000 2.459 220 A HA 0.612 4.932 4.320 0.000 0.000 0.296 220 A C -1.417 176.189 177.584 0.036 0.000 1.039 220 A CA -0.695 51.388 52.037 0.076 0.000 0.698 220 A CB 0.274 19.337 19.000 0.105 0.000 1.261 220 A HN 0.802 nan 8.150 nan 0.000 0.405 221 c N 2.064 120.669 118.600 0.010 0.000 2.459 221 c HA 0.417 4.987 4.570 0.000 0.000 0.374 221 c C 0.754 174.885 174.090 0.068 0.000 1.241 221 c CA -0.726 55.615 56.329 0.020 0.000 2.352 221 c CB 0.203 42.743 42.510 0.051 0.000 2.490 221 c HN 0.876 nan 8.230 nan 0.000 0.583 222 N N 1.596 120.337 118.700 0.070 0.000 2.444 222 N HA 0.083 4.823 4.740 0.000 0.000 0.255 222 N C -0.026 175.648 175.510 0.273 0.000 1.255 222 N CA -0.090 53.043 53.050 0.139 0.000 0.933 222 N CB 0.385 38.921 38.487 0.082 0.000 1.143 222 N HN 0.581 nan 8.380 nan 0.000 0.453 223 K N 0.461 120.971 120.400 0.183 0.000 2.491 223 K HA -0.025 4.295 4.320 0.000 0.000 0.279 223 K C 0.787 177.445 176.600 0.097 0.000 1.026 223 K CA 1.030 57.390 56.287 0.121 0.000 1.070 223 K CB -0.261 32.282 32.500 0.072 0.000 0.887 223 K HN 0.793 nan 8.250 nan 0.000 0.481 224 G N 3.682 112.472 108.800 -0.016 0.000 2.194 224 G HA2 -0.247 3.714 3.960 0.000 0.000 0.236 224 G HA3 -0.247 3.714 3.960 0.000 0.000 0.236 224 G C -0.259 174.390 174.900 -0.418 0.000 0.987 224 G CA -0.270 44.694 45.100 -0.226 0.000 0.635 224 G HN 0.523 nan 8.290 nan 0.000 0.520 225 F N 1.756 121.698 119.950 -0.015 0.000 2.450 225 F HA 0.643 5.170 4.527 0.000 0.000 0.332 225 F C 0.738 176.522 175.800 -0.027 0.000 1.093 225 F CA -0.381 57.605 58.000 -0.022 0.000 1.003 225 F CB 2.075 41.059 39.000 -0.025 0.000 1.151 225 F HN -0.065 nan 8.300 nan 0.000 0.474 226 T N 3.879 118.510 114.554 0.130 0.000 2.829 226 T HA 0.372 4.722 4.350 0.000 0.000 0.282 226 T C -0.233 174.490 174.700 0.040 0.000 0.990 226 T CA -0.627 61.506 62.100 0.055 0.000 1.028 226 T CB 1.188 70.067 68.868 0.019 0.000 0.951 226 T HN 0.579 nan 8.240 nan 0.000 0.460 227 M N 4.294 123.892 119.600 -0.005 0.000 2.211 227 M HA 0.494 4.974 4.480 0.000 0.000 0.356 227 M C -1.334 174.937 176.300 -0.048 0.000 1.216 227 M CA -0.041 55.226 55.300 -0.055 0.000 1.134 227 M CB 0.113 32.637 32.600 -0.126 0.000 1.564 227 M HN 0.568 nan 8.290 nan 0.000 0.463 228 I N 5.629 126.163 120.570 -0.060 0.000 2.542 228 I HA 0.660 4.830 4.170 0.000 0.000 0.278 228 I C -0.003 176.076 176.117 -0.064 0.000 1.069 228 I CA -0.496 60.776 61.300 -0.047 0.000 1.100 228 I CB 1.097 39.077 38.000 -0.033 0.000 1.204 228 I HN 0.996 nan 8.210 nan 0.000 0.470 229 G N 4.638 113.407 108.800 -0.053 0.000 2.340 229 G HA2 0.003 3.963 3.960 0.000 0.000 0.282 229 G HA3 0.003 3.963 3.960 0.000 0.000 0.282 229 G C -1.399 173.485 174.900 -0.028 0.000 1.312 229 G CA -0.918 44.151 45.100 -0.052 0.000 0.942 229 G HN 0.340 nan 8.290 nan 0.000 0.495 230 E N 0.232 120.425 120.200 -0.011 0.000 2.344 230 E HA 0.131 4.481 4.350 0.000 0.000 0.270 230 E C 0.789 177.441 176.600 0.087 0.000 1.021 230 E CA -0.567 55.865 56.400 0.053 0.000 0.887 230 E CB 0.997 30.739 29.700 0.071 0.000 0.997 230 E HN 0.570 nan 8.360 nan 0.000 0.429 231 H N 1.712 120.820 119.070 0.064 0.000 2.518 231 H HA -0.075 4.481 4.556 0.000 0.000 0.289 231 H C 0.201 175.619 175.328 0.150 0.000 1.051 231 H CA 0.991 57.094 56.048 0.091 0.000 1.280 231 H CB 0.510 30.312 29.762 0.067 0.000 1.380 231 H HN 0.462 nan 8.280 nan 0.000 0.566 232 S N -0.726 115.156 115.700 0.302 0.000 2.567 232 S HA 0.512 4.982 4.470 0.000 0.000 0.270 232 S C -0.637 174.098 174.600 0.226 0.000 1.152 232 S CA -0.897 57.458 58.200 0.259 0.000 0.835 232 S CB 1.706 65.012 63.200 0.176 0.000 1.115 232 S HN 0.259 nan 8.310 nan 0.000 0.459 233 I N -0.588 120.101 120.570 0.199 0.000 2.892 233 I HA 0.907 5.077 4.170 0.000 0.000 0.306 233 I C -1.224 175.103 176.117 0.350 0.000 1.078 233 I CA -1.482 59.940 61.300 0.204 0.000 1.032 233 I CB 1.921 39.988 38.000 0.112 0.000 1.229 233 I HN 0.924 nan 8.210 nan 0.000 0.435 234 Y N 1.957 122.452 120.300 0.325 0.000 2.602 234 Y HA 0.687 5.236 4.550 -0.000 0.000 0.342 234 Y C -0.611 175.414 175.900 0.209 0.000 1.029 234 Y CA -1.656 56.624 58.100 0.299 0.000 1.080 234 Y CB 0.909 39.431 38.460 0.104 0.000 1.284 234 Y HN 0.816 nan 8.280 nan 0.000 0.485 235 c N 3.632 122.260 118.600 0.048 0.000 2.482 235 c HA 0.594 5.164 4.570 0.000 0.000 0.378 235 c C 0.602 174.662 174.090 -0.050 0.000 1.284 235 c CA 0.384 56.492 56.329 -0.369 0.000 1.826 235 c CB -1.489 40.755 42.510 -0.444 0.000 2.473 235 c HN 0.949 nan 8.230 nan 0.000 0.562 236 T N 3.610 118.099 114.554 -0.110 0.000 2.902 236 T HA 0.695 5.045 4.350 0.000 0.000 0.283 236 T C -0.785 173.961 174.700 0.076 0.000 1.009 236 T CA -0.624 61.532 62.100 0.093 0.000 1.051 236 T CB 1.395 70.271 68.868 0.014 0.000 0.999 236 T HN 0.546 nan 8.240 nan 0.000 0.474 237 V N 3.402 123.409 119.914 0.154 0.000 2.482 237 V HA 0.539 4.659 4.120 0.000 0.000 0.295 237 V C -0.913 175.131 176.094 -0.083 0.000 1.026 237 V CA -0.864 61.417 62.300 -0.031 0.000 0.856 237 V CB 1.433 33.173 31.823 -0.137 0.000 1.001 237 V HN 1.055 nan 8.190 nan 0.000 0.424 238 N N 3.419 122.077 118.700 -0.070 0.000 2.264 238 N HA 0.479 5.219 4.740 0.000 0.000 0.288 238 N C -0.151 175.320 175.510 -0.065 0.000 1.094 238 N CA -0.867 52.145 53.050 -0.063 0.000 0.817 238 N CB 1.394 39.862 38.487 -0.031 0.000 1.604 238 N HN 0.544 nan 8.380 nan 0.000 0.473 239 N N 1.880 120.540 118.700 -0.066 0.000 2.716 239 N HA -0.209 4.531 4.740 0.000 0.000 0.250 239 N C -0.906 174.560 175.510 -0.074 0.000 1.033 239 N CA 1.171 54.184 53.050 -0.063 0.000 0.727 239 N CB -0.669 37.791 38.487 -0.046 0.000 0.950 239 N HN 0.800 nan 8.380 nan 0.000 0.541 240 D N -1.570 118.773 120.400 -0.095 0.000 3.028 240 D HA -0.193 4.448 4.640 0.000 0.000 0.207 240 D C 0.071 176.316 176.300 -0.092 0.000 1.100 240 D CA 1.532 55.467 54.000 -0.108 0.000 0.995 240 D CB -0.916 39.813 40.800 -0.118 0.000 1.108 240 D HN 0.768 nan 8.370 nan 0.000 0.421 241 E N -0.305 119.848 120.200 -0.078 0.000 2.199 241 E HA 0.576 4.926 4.350 0.000 0.000 0.269 241 E C 0.347 176.901 176.600 -0.078 0.000 0.899 241 E CA -0.594 55.768 56.400 -0.064 0.000 0.772 241 E CB 1.314 30.987 29.700 -0.044 0.000 1.155 241 E HN 0.128 nan 8.360 nan 0.000 0.408 242 G N 2.513 111.260 108.800 -0.088 0.000 2.448 242 G HA2 0.406 4.367 3.960 0.000 0.000 0.285 242 G HA3 0.406 4.367 3.960 0.000 0.000 0.285 242 G C -0.828 173.974 174.900 -0.163 0.000 1.176 242 G CA -0.096 44.922 45.100 -0.136 0.000 0.852 242 G HN 0.516 nan 8.290 nan 0.000 0.530 243 E N 0.220 120.272 120.200 -0.246 0.000 2.422 243 E HA 0.123 4.473 4.350 0.000 0.000 0.289 243 E C -1.348 175.064 176.600 -0.313 0.000 0.985 243 E CA -0.770 55.501 56.400 -0.215 0.000 0.812 243 E CB 1.448 31.100 29.700 -0.080 0.000 1.226 243 E HN 0.496 nan 8.360 nan 0.000 0.419 244 W N 2.219 123.482 121.300 -0.063 0.000 2.158 244 W HA 0.013 4.673 4.660 -0.000 0.000 0.339 244 W C 1.926 178.326 176.519 -0.198 0.000 1.294 244 W CA 0.441 57.711 57.345 -0.125 0.000 1.231 244 W CB 0.815 30.217 29.460 -0.097 0.000 1.143 244 W HN 0.622 nan 8.180 nan 0.000 0.571 245 S N 1.347 116.974 115.700 -0.122 0.000 2.400 245 S HA 0.142 4.612 4.470 0.000 0.000 0.232 245 S C 0.805 175.330 174.600 -0.125 0.000 1.025 245 S CA 0.767 58.752 58.200 -0.358 0.000 0.993 245 S CB -0.367 62.225 63.200 -1.014 0.000 0.808 245 S HN 0.778 nan 8.310 nan 0.000 0.478 246 G N 0.672 109.457 108.800 -0.024 0.000 2.430 246 G HA2 0.507 4.467 3.960 0.000 0.000 0.300 246 G HA3 0.507 4.467 3.960 0.000 0.000 0.300 246 G C -3.427 171.469 174.900 -0.006 0.000 1.330 246 G CA -0.880 44.215 45.100 -0.008 0.000 0.813 246 G HN 0.125 nan 8.290 nan 0.000 0.487 247 P HA 0.321 nan 4.420 nan 0.000 0.272 247 P C -2.484 174.729 177.300 -0.145 0.000 1.223 247 P CA -0.777 62.275 63.100 -0.081 0.000 0.784 247 P CB 0.512 32.166 31.700 -0.076 0.000 0.923 248 P HA 0.255 nan 4.420 nan 0.000 0.274 248 P C -2.283 174.755 177.300 -0.436 0.000 1.237 248 P CA -1.513 61.282 63.100 -0.509 0.000 0.793 248 P CB -0.799 30.440 31.700 -0.768 0.000 0.977 249 P HA 0.105 nan 4.420 nan 0.000 0.275 249 P C -0.487 176.639 177.300 -0.290 0.000 1.270 249 P CA 0.057 62.975 63.100 -0.303 0.000 0.791 249 P CB 0.574 32.117 31.700 -0.261 0.000 1.089 250 E N -0.990 119.099 120.200 -0.185 0.000 2.227 250 E HA 0.455 4.805 4.350 0.000 0.000 0.268 250 E C -1.503 175.035 176.600 -0.104 0.000 0.907 250 E CA -0.894 55.419 56.400 -0.145 0.000 0.786 250 E CB 1.037 30.679 29.700 -0.097 0.000 1.191 250 E HN 0.260 nan 8.360 nan 0.000 0.411 251 c N 3.895 122.437 118.600 -0.096 0.000 2.301 251 c HA 0.473 5.043 4.570 0.000 0.000 0.313 251 c C -0.135 174.003 174.090 0.080 0.000 1.121 251 c CA -0.635 55.675 56.329 -0.032 0.000 1.507 251 c CB -0.748 41.676 42.510 -0.145 0.000 1.975 251 c HN 0.681 nan 8.230 nan 0.000 0.425 252 R N 2.059 122.656 120.500 0.161 0.000 2.460 252 R HA 0.668 5.008 4.340 0.000 0.000 0.303 252 R C 0.332 176.776 176.300 0.240 0.000 0.968 252 R CA -0.059 56.157 56.100 0.194 0.000 0.889 252 R CB 1.247 31.590 30.300 0.072 0.000 1.123 252 R HN 0.789 nan 8.270 nan 0.000 0.455 253 G N 1.268 110.191 108.800 0.204 0.000 2.828 253 G HA2 0.510 4.470 3.960 0.000 0.000 0.244 253 G HA3 0.510 4.470 3.960 0.000 0.000 0.244 253 G C -0.670 174.195 174.900 -0.059 0.000 1.365 253 G CA -0.338 44.704 45.100 -0.096 0.000 1.041 253 G HN 0.948 nan 8.290 nan 0.000 0.560 254 C N 0.000 119.236 119.300 -0.106 0.000 2.653 254 C HA 0.000 4.460 4.460 0.000 0.000 0.325 254 C CA 0.000 58.892 59.018 -0.211 0.000 1.963 254 C CB 0.000 27.583 27.740 -0.261 0.000 2.134 254 C HN 0.000 nan 8.230 nan 0.000 0.568