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_B DATA FIRST_RESID 2 DATA SEQUENCE QDcGLPPDVP NAQPALEGRT SFPEDTVITY KcEESFVKIP GEKDSVIcLK DATA SEQUENCE GSQWSDIEEF cNRScEVPTR LNSASLKQPY ITQNYFPVGT VVEYEcRPGY DATA SEQUENCE RREPSLSPKL TcLQNLKWST AVEFcKKKSc PNPGEIRNGQ IDVPGGILFG DATA SEQUENCE ATISFScNTG YKLFGSTSSF cLISGSSVQW SDPLPEcREI YcPAPPQIDN DATA SEQUENCE GIIQGERDHY GYRQSVTYAc NKGFTMIGEH SIYcTVNNDE GEWSGPPPEc DATA SEQUENCE RGC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.958 176.000 -0.070 0.000 1.003 2 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 2 Q CB 0.000 28.712 28.738 -0.043 0.000 1.108 3 D N 1.837 122.205 120.400 -0.054 0.000 2.304 3 D HA 0.379 5.019 4.640 0.000 0.000 0.250 3 D C -0.248 176.014 176.300 -0.064 0.000 1.107 3 D CA -0.084 53.887 54.000 -0.049 0.000 0.885 3 D CB 1.196 41.983 40.800 -0.022 0.000 1.192 3 D HN 0.180 nan 8.370 nan 0.000 0.436 4 c N 2.000 120.526 118.600 -0.123 0.000 2.595 4 c HA 0.660 5.230 4.570 0.000 0.000 0.384 4 c C 1.497 175.704 174.090 0.195 0.000 1.289 4 c CA -0.469 55.746 56.329 -0.189 0.000 2.372 4 c CB 0.725 42.677 42.510 -0.930 0.000 2.593 4 c HN 0.688 nan 8.230 nan 0.000 0.639 5 G N 0.536 109.512 108.800 0.294 0.000 2.630 5 G HA2 0.490 4.450 3.960 0.000 0.000 0.223 5 G HA3 0.490 4.450 3.960 0.000 0.000 0.223 5 G C -0.346 174.982 174.900 0.713 0.000 1.434 5 G CA -0.740 44.605 45.100 0.410 0.000 1.057 5 G HN 0.741 nan 8.290 nan 0.000 0.570 6 L N 2.325 123.836 121.223 0.481 0.000 2.514 6 L HA 0.147 4.487 4.340 0.000 0.000 0.280 6 L C -1.481 175.464 176.870 0.124 0.000 1.223 6 L CA -1.113 53.929 54.840 0.337 0.000 0.864 6 L CB 0.280 42.446 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 -2.559 174.517 177.300 -0.374 0.000 1.256 7 P CA -1.412 61.063 63.100 -1.042 0.000 0.795 7 P CB -0.386 30.567 31.700 -1.246 0.000 1.038 8 P HA 0.117 nan 4.420 nan 0.000 0.272 8 P C -0.483 176.817 177.300 -0.000 0.000 1.223 8 P CA 0.242 63.296 63.100 -0.078 0.000 0.784 8 P CB 0.053 31.708 31.700 -0.076 0.000 0.923 9 D N 1.384 121.781 120.400 -0.006 0.000 2.295 9 D HA 0.192 4.832 4.640 0.000 0.000 0.248 9 D C -0.995 175.279 176.300 -0.043 0.000 1.154 9 D CA -0.040 53.965 54.000 0.010 0.000 0.857 9 D CB 0.255 41.052 40.800 -0.005 0.000 1.117 9 D HN -0.110 nan 8.370 nan 0.000 0.468 10 V N 6.357 126.239 119.914 -0.052 0.000 2.398 10 V HA 0.369 4.489 4.120 0.000 0.000 0.286 10 V C -1.991 174.008 176.094 -0.158 0.000 1.026 10 V CA -1.815 60.386 62.300 -0.165 0.000 0.868 10 V CB 1.628 33.242 31.823 -0.348 0.000 0.982 10 V HN 0.577 nan 8.190 nan 0.000 0.443 11 P HA 0.184 nan 4.420 nan 0.000 0.267 11 P C 0.280 177.360 177.300 -0.368 0.000 1.209 11 P CA 0.397 63.370 63.100 -0.211 0.000 0.763 11 P CB 0.147 31.747 31.700 -0.167 0.000 0.816 12 N N -0.423 118.028 118.700 -0.414 0.000 2.850 12 N HA -0.178 4.562 4.740 0.000 0.000 0.249 12 N C -0.249 174.914 175.510 -0.578 0.000 1.060 12 N CA 1.522 54.139 53.050 -0.721 0.000 0.825 12 N CB -1.612 35.989 38.487 -1.477 0.000 1.132 12 N HN 0.567 nan 8.380 nan 0.000 0.564 13 A N -0.313 122.314 122.820 -0.322 0.000 2.498 13 A HA 0.757 5.077 4.320 0.000 0.000 0.298 13 A C -0.869 176.749 177.584 0.055 0.000 1.075 13 A CA -0.538 51.414 52.037 -0.141 0.000 0.714 13 A CB 2.025 20.931 19.000 -0.156 0.000 1.299 13 A HN -0.023 nan 8.150 nan 0.000 0.407 14 Q N 1.359 121.218 119.800 0.099 0.000 2.337 14 Q HA 0.529 4.869 4.340 0.000 0.000 0.270 14 Q C -2.772 173.181 176.000 -0.078 0.000 1.043 14 Q CA -1.823 54.001 55.803 0.034 0.000 0.794 14 Q CB 2.712 31.442 28.738 -0.013 0.000 1.281 14 Q HN 0.593 nan 8.270 nan 0.000 0.446 15 P HA 0.316 nan 4.420 nan 0.000 0.284 15 P C -1.203 175.893 177.300 -0.340 0.000 1.258 15 P CA -0.529 62.149 63.100 -0.703 0.000 0.824 15 P CB 1.006 32.050 31.700 -1.093 0.000 1.038 16 A N 3.505 126.152 122.820 -0.288 0.000 2.316 16 A HA 0.348 4.668 4.320 0.000 0.000 0.311 16 A C 1.062 178.584 177.584 -0.103 0.000 1.339 16 A CA -0.494 51.459 52.037 -0.139 0.000 0.960 16 A CB -0.675 18.273 19.000 -0.088 0.000 1.152 16 A HN 0.541 nan 8.150 nan 0.000 0.547 17 L N 0.941 122.150 121.223 -0.024 0.000 2.513 17 L HA 0.206 4.547 4.340 0.000 0.000 0.222 17 L C 0.639 177.606 176.870 0.161 0.000 1.096 17 L CA 0.185 55.106 54.840 0.134 0.000 0.857 17 L CB -0.327 41.851 42.059 0.198 0.000 1.026 17 L HN 0.845 nan 8.230 nan 0.000 0.469 18 E N 0.403 120.644 120.200 0.069 0.000 2.513 18 E HA -0.235 4.115 4.350 0.000 0.000 0.257 18 E C 0.951 177.571 176.600 0.034 0.000 1.098 18 E CA 0.269 56.699 56.400 0.049 0.000 0.752 18 E CB -1.352 28.383 29.700 0.059 0.000 1.324 18 E HN 0.684 nan 8.360 nan 0.000 0.403 19 G N 0.098 108.918 108.800 0.032 0.000 2.198 19 G HA2 -0.378 3.582 3.960 0.000 0.000 0.260 19 G HA3 -0.378 3.582 3.960 0.000 0.000 0.260 19 G C 0.149 175.038 174.900 -0.018 0.000 1.025 19 G CA 0.874 45.980 45.100 0.010 0.000 0.769 19 G HN 0.288 nan 8.290 nan 0.000 0.507 20 R N -1.119 119.368 120.500 -0.022 0.000 2.720 20 R HA 0.694 5.034 4.340 0.000 0.000 0.272 20 R C 1.368 177.523 176.300 -0.242 0.000 0.991 20 R CA 0.023 56.005 56.100 -0.197 0.000 1.010 20 R CB 1.031 31.111 30.300 -0.366 0.000 1.141 20 R HN 0.314 nan 8.270 nan 0.000 0.494 21 T N -3.877 110.456 114.554 -0.369 0.000 2.986 21 T HA 0.125 4.475 4.350 0.000 0.000 0.264 21 T C 0.394 174.911 174.700 -0.305 0.000 0.964 21 T CA -0.288 61.696 62.100 -0.193 0.000 0.895 21 T CB 0.598 69.436 68.868 -0.050 0.000 1.163 21 T HN 0.305 nan 8.240 nan 0.000 0.517 22 S N 0.412 115.728 115.700 -0.639 0.000 2.521 22 S HA 0.773 5.243 4.470 0.000 0.000 0.295 22 S C -1.860 172.317 174.600 -0.704 0.000 1.098 22 S CA -0.794 57.157 58.200 -0.417 0.000 0.999 22 S CB 0.710 63.801 63.200 -0.182 0.000 1.034 22 S HN 0.312 nan 8.310 nan 0.000 0.483 23 F N 4.181 124.178 119.950 0.078 0.000 2.556 23 F HA 0.550 5.077 4.527 -0.000 0.000 0.314 23 F C -2.256 173.520 175.800 -0.040 0.000 1.106 23 F CA -2.040 56.000 58.000 0.067 0.000 0.911 23 F CB 2.081 41.217 39.000 0.226 0.000 1.190 23 F HN 0.330 nan 8.300 nan 0.000 0.448 24 P HA 0.054 nan 4.420 nan 0.000 0.276 24 P C -0.372 176.917 177.300 -0.018 0.000 1.244 24 P CA -0.357 62.756 63.100 0.022 0.000 0.801 24 P CB 0.937 32.651 31.700 0.023 0.000 1.006 25 E N 1.234 121.397 120.200 -0.061 0.000 2.534 25 E HA -0.159 4.191 4.350 0.000 0.000 0.264 25 E C 0.092 176.662 176.600 -0.049 0.000 0.981 25 E CA 1.105 57.452 56.400 -0.088 0.000 0.948 25 E CB -0.068 29.590 29.700 -0.071 0.000 0.934 25 E HN 0.457 nan 8.360 nan 0.000 0.459 26 D N 1.414 121.780 120.400 -0.056 0.000 3.006 26 D HA -0.140 4.501 4.640 0.000 0.000 0.205 26 D C -0.523 175.794 176.300 0.029 0.000 1.075 26 D CA 1.009 55.002 54.000 -0.011 0.000 1.000 26 D CB -1.237 39.560 40.800 -0.005 0.000 1.097 26 D HN 0.372 nan 8.370 nan 0.000 0.426 27 T N 0.904 115.485 114.554 0.045 0.000 2.870 27 T HA 0.332 4.682 4.350 0.000 0.000 0.300 27 T C 0.528 175.338 174.700 0.182 0.000 0.989 27 T CA -0.118 62.060 62.100 0.130 0.000 1.139 27 T CB 1.735 70.739 68.868 0.228 0.000 0.920 27 T HN -0.134 nan 8.240 nan 0.000 0.537 28 V N 6.005 126.000 119.914 0.134 0.000 2.370 28 V HA 0.443 4.563 4.120 0.000 0.000 0.283 28 V C 0.091 176.212 176.094 0.045 0.000 1.023 28 V CA -0.672 61.692 62.300 0.107 0.000 0.857 28 V CB 1.148 33.005 31.823 0.056 0.000 0.985 28 V HN 0.760 nan 8.190 nan 0.000 0.443 29 I N 4.065 124.625 120.570 -0.016 0.000 2.378 29 I HA 0.415 4.585 4.170 0.000 0.000 0.291 29 I C 0.234 176.262 176.117 -0.147 0.000 0.992 29 I CA -0.081 61.110 61.300 -0.181 0.000 1.154 29 I CB 2.126 39.838 38.000 -0.480 0.000 1.315 29 I HN 0.526 nan 8.210 nan 0.000 0.448 30 T N 5.138 119.605 114.554 -0.145 0.000 2.867 30 T HA 0.484 4.834 4.350 0.000 0.000 0.282 30 T C -0.725 173.916 174.700 -0.099 0.000 1.000 30 T CA -0.339 61.725 62.100 -0.061 0.000 1.042 30 T CB 0.766 69.609 68.868 -0.041 0.000 0.973 30 T HN 0.187 nan 8.240 nan 0.000 0.465 31 Y N 1.106 121.368 120.300 -0.063 0.000 2.420 31 Y HA 0.494 5.044 4.550 0.000 0.000 0.334 31 Y C 0.813 176.814 175.900 0.169 0.000 1.094 31 Y CA -0.971 57.171 58.100 0.070 0.000 1.126 31 Y CB 1.402 39.993 38.460 0.219 0.000 1.217 31 Y HN 0.188 nan 8.280 nan 0.000 0.462 32 K N 2.087 122.648 120.400 0.268 0.000 2.376 32 K HA 0.375 4.695 4.320 0.000 0.000 0.257 32 K C -1.030 175.648 176.600 0.130 0.000 0.939 32 K CA -0.614 55.789 56.287 0.194 0.000 0.809 32 K CB 1.589 34.145 32.500 0.093 0.000 1.121 32 K HN 0.730 nan 8.250 nan 0.000 0.425 33 c N 2.356 121.010 118.600 0.090 0.000 2.665 33 c HA 0.009 4.579 4.570 0.000 0.000 0.416 33 c C 1.148 175.236 174.090 -0.002 0.000 1.305 33 c CA -0.164 56.129 56.329 -0.061 0.000 1.903 33 c CB -0.541 41.960 42.510 -0.016 0.000 2.704 33 c HN 0.690 nan 8.230 nan 0.000 0.629 34 E N 0.354 120.515 120.200 -0.064 0.000 2.351 34 E HA 0.154 4.504 4.350 0.000 0.000 0.255 34 E C -0.028 176.684 176.600 0.188 0.000 1.188 34 E CA -0.486 55.930 56.400 0.027 0.000 0.940 34 E CB 0.439 30.107 29.700 -0.053 0.000 1.094 34 E HN 0.634 nan 8.360 nan 0.000 0.474 35 E N 0.170 120.465 120.200 0.157 0.000 2.502 35 E HA -0.117 4.233 4.350 0.000 0.000 0.261 35 E C -0.327 176.391 176.600 0.196 0.000 0.974 35 E CA 0.747 57.236 56.400 0.149 0.000 0.936 35 E CB 0.224 29.981 29.700 0.095 0.000 0.926 35 E HN 0.536 nan 8.360 nan 0.000 0.459 36 S N 0.709 116.466 115.700 0.095 0.000 2.765 36 S HA -0.213 4.257 4.470 0.000 0.000 0.266 36 S C -0.455 174.042 174.600 -0.172 0.000 1.302 36 S CA 0.882 59.049 58.200 -0.055 0.000 1.274 36 S CB -1.114 61.997 63.200 -0.148 0.000 1.559 36 S HN 0.520 nan 8.310 nan 0.000 0.658 37 F N 0.749 120.700 119.950 0.001 0.000 2.480 37 F HA 0.700 5.227 4.527 -0.000 0.000 0.329 37 F C 0.235 176.051 175.800 0.027 0.000 1.091 37 F CA -0.747 57.252 58.000 -0.003 0.000 0.972 37 F CB 1.672 40.638 39.000 -0.057 0.000 1.150 37 F HN -0.084 nan 8.300 nan 0.000 0.467 38 V N 2.550 122.619 119.914 0.259 0.000 2.656 38 V HA 0.321 4.441 4.120 0.000 0.000 0.307 38 V C -0.511 175.670 176.094 0.145 0.000 1.051 38 V CA -1.453 60.977 62.300 0.216 0.000 0.893 38 V CB 1.938 33.931 31.823 0.283 0.000 0.999 38 V HN 0.691 nan 8.190 nan 0.000 0.426 39 K N 4.303 124.746 120.400 0.072 0.000 2.448 39 K HA 0.305 4.625 4.320 0.000 0.000 0.278 39 K C -0.552 175.894 176.600 -0.256 0.000 1.009 39 K CA -0.054 56.270 56.287 0.062 0.000 0.995 39 K CB 0.727 33.373 32.500 0.244 0.000 0.917 39 K HN 0.588 nan 8.250 nan 0.000 0.481 40 I N 4.863 125.294 120.570 -0.232 0.000 2.436 40 I HA 0.068 4.238 4.170 0.000 0.000 0.289 40 I C -1.928 174.006 176.117 -0.304 0.000 1.083 40 I CA -2.350 58.660 61.300 -0.485 0.000 1.372 40 I CB 0.604 38.492 38.000 -0.186 0.000 1.408 40 I HN 0.479 nan 8.210 nan 0.000 0.516 41 P HA -0.012 nan 4.420 nan 0.000 0.263 41 P C 0.814 178.051 177.300 -0.105 0.000 1.175 41 P CA 0.591 63.582 63.100 -0.181 0.000 0.761 41 P CB 0.481 32.102 31.700 -0.131 0.000 0.794 42 G N 0.931 109.684 108.800 -0.079 0.000 2.143 42 G HA2 -0.212 3.748 3.960 0.000 0.000 0.249 42 G HA3 -0.212 3.748 3.960 0.000 0.000 0.249 42 G C -0.042 174.822 174.900 -0.060 0.000 0.981 42 G CA -0.280 44.785 45.100 -0.057 0.000 0.665 42 G HN 0.568 nan 8.290 nan 0.000 0.528 43 E N 0.032 120.187 120.200 -0.075 0.000 2.207 43 E HA 0.395 4.745 4.350 0.000 0.000 0.270 43 E C -0.013 176.492 176.600 -0.158 0.000 0.927 43 E CA -0.887 55.469 56.400 -0.074 0.000 0.799 43 E CB 1.384 31.079 29.700 -0.009 0.000 1.172 43 E HN 0.240 nan 8.360 nan 0.000 0.404 44 K N 1.665 121.956 120.400 -0.180 0.000 2.412 44 K HA -0.010 4.310 4.320 0.000 0.000 0.281 44 K C 0.069 176.321 176.600 -0.580 0.000 1.027 44 K CA 0.247 56.373 56.287 -0.269 0.000 0.989 44 K CB 0.338 32.729 32.500 -0.182 0.000 0.935 44 K HN 0.422 nan 8.250 nan 0.000 0.475 45 D N -0.165 119.845 120.400 -0.649 0.000 2.513 45 D HA 0.010 4.650 4.640 0.000 0.000 0.222 45 D C -0.481 175.557 176.300 -0.436 0.000 1.210 45 D CA -0.375 52.970 54.000 -1.091 0.000 0.825 45 D CB 0.370 40.604 40.800 -0.943 0.000 1.037 45 D HN 0.260 nan 8.370 nan 0.000 0.506 46 S N -0.739 114.815 115.700 -0.244 0.000 2.588 46 S HA 0.768 5.239 4.470 0.000 0.000 0.275 46 S C -0.415 174.172 174.600 -0.021 0.000 1.130 46 S CA -0.681 57.493 58.200 -0.043 0.000 0.855 46 S CB 2.046 65.219 63.200 -0.045 0.000 1.116 46 S HN 0.368 nan 8.310 nan 0.000 0.472 47 V N -1.122 118.823 119.914 0.050 0.000 3.046 47 V HA 0.929 5.049 4.120 0.000 0.000 0.316 47 V C -0.747 175.473 176.094 0.209 0.000 1.104 47 V CA -0.987 61.372 62.300 0.099 0.000 1.006 47 V CB 1.389 33.252 31.823 0.067 0.000 1.058 47 V HN 1.130 nan 8.190 nan 0.000 0.440 48 I N 1.994 122.745 120.570 0.302 0.000 2.582 48 I HA 0.644 4.814 4.170 0.000 0.000 0.292 48 I C -0.337 175.912 176.117 0.220 0.000 1.066 48 I CA -0.347 61.118 61.300 0.274 0.000 1.053 48 I CB 1.504 39.571 38.000 0.112 0.000 1.241 48 I HN 1.103 nan 8.210 nan 0.000 0.421 49 c N 8.618 127.187 118.600 -0.051 0.000 2.540 49 c HA 0.567 5.137 4.570 0.000 0.000 0.377 49 c C 0.101 174.035 174.090 -0.260 0.000 1.274 49 c CA -0.480 55.511 56.329 -0.563 0.000 1.718 49 c CB -1.979 40.025 42.510 -0.843 0.000 2.391 49 c HN 0.721 nan 8.230 nan 0.000 0.565 50 L N 5.644 126.737 121.223 -0.217 0.000 2.421 50 L HA 0.569 4.909 4.340 0.000 0.000 0.267 50 L C 0.431 177.225 176.870 -0.128 0.000 1.036 50 L CA -0.963 53.805 54.840 -0.120 0.000 0.829 50 L CB 0.341 42.363 42.059 -0.061 0.000 1.437 50 L HN 0.452 nan 8.230 nan 0.000 0.488 51 K N 0.506 120.857 120.400 -0.081 0.000 2.414 51 K HA 0.261 4.581 4.320 0.000 0.000 0.272 51 K C 0.773 177.331 176.600 -0.070 0.000 0.993 51 K CA 0.614 56.860 56.287 -0.069 0.000 0.964 51 K CB -0.026 32.447 32.500 -0.045 0.000 0.925 51 K HN 0.891 nan 8.250 nan 0.000 0.487 52 G N 0.796 109.558 108.800 -0.064 0.000 2.137 52 G HA2 -0.340 3.620 3.960 0.000 0.000 0.237 52 G HA3 -0.340 3.620 3.960 0.000 0.000 0.237 52 G C 0.205 175.061 174.900 -0.073 0.000 1.002 52 G CA 0.457 45.525 45.100 -0.054 0.000 0.702 52 G HN 0.863 nan 8.290 nan 0.000 0.515 53 S N -1.724 113.909 115.700 -0.112 0.000 3.559 53 S HA -0.259 4.211 4.470 0.000 0.000 0.369 53 S C 0.253 174.745 174.600 -0.180 0.000 0.987 53 S CA 2.287 60.393 58.200 -0.158 0.000 1.187 53 S CB -1.006 62.139 63.200 -0.092 0.000 0.914 53 S HN 1.475 nan 8.310 nan 0.000 0.480 54 Q N 0.059 119.738 119.800 -0.202 0.000 2.356 54 Q HA 0.577 4.917 4.340 0.000 0.000 0.270 54 Q C -0.905 174.995 176.000 -0.166 0.000 1.058 54 Q CA -0.888 54.840 55.803 -0.125 0.000 0.802 54 Q CB 1.000 29.715 28.738 -0.039 0.000 1.303 54 Q HN 0.607 nan 8.270 nan 0.000 0.444 55 W N 1.595 122.896 121.300 0.002 0.000 2.313 55 W HA 0.278 4.938 4.660 0.000 0.000 0.328 55 W C 0.755 177.268 176.519 -0.011 0.000 1.197 55 W CA -0.466 56.874 57.345 -0.008 0.000 1.235 55 W CB 1.227 30.681 29.460 -0.010 0.000 1.158 55 W HN 0.576 nan 8.180 nan 0.000 0.578 56 S N 1.182 117.044 115.700 0.271 0.000 2.593 56 S HA 0.127 4.597 4.470 0.000 0.000 0.269 56 S C -0.096 174.569 174.600 0.108 0.000 1.334 56 S CA -0.867 57.416 58.200 0.137 0.000 1.015 56 S CB 0.722 63.981 63.200 0.097 0.000 0.912 56 S HN 0.404 nan 8.310 nan 0.000 0.541 57 D N 0.501 120.931 120.400 0.050 0.000 2.362 57 D HA 0.420 5.060 4.640 0.000 0.000 0.242 57 D C -0.311 175.974 176.300 -0.025 0.000 1.132 57 D CA 0.157 54.166 54.000 0.015 0.000 0.907 57 D CB 1.068 41.872 40.800 0.006 0.000 1.195 57 D HN 0.607 nan 8.370 nan 0.000 0.429 58 I N 0.764 121.298 120.570 -0.061 0.000 2.680 58 I HA 0.143 4.313 4.170 0.000 0.000 0.291 58 I C -1.260 174.802 176.117 -0.091 0.000 1.244 58 I CA -0.542 60.692 61.300 -0.110 0.000 1.042 58 I CB 1.978 39.848 38.000 -0.216 0.000 1.277 58 I HN 0.109 nan 8.210 nan 0.000 0.423 59 E N 4.720 124.888 120.200 -0.053 0.000 2.222 59 E HA 0.371 4.721 4.350 0.000 0.000 0.267 59 E C -1.075 175.543 176.600 0.030 0.000 0.963 59 E CA -0.627 55.759 56.400 -0.023 0.000 0.837 59 E CB 1.114 30.808 29.700 -0.011 0.000 1.183 59 E HN 0.436 nan 8.360 nan 0.000 0.403 60 E N 1.253 121.445 120.200 -0.014 0.000 2.529 60 E HA -0.033 4.317 4.350 0.000 0.000 0.259 60 E C -0.119 176.498 176.600 0.028 0.000 0.966 60 E CA 0.497 56.862 56.400 -0.058 0.000 0.937 60 E CB 0.091 29.733 29.700 -0.097 0.000 0.923 60 E HN 0.459 nan 8.360 nan 0.000 0.468 61 F N -0.493 119.388 119.950 -0.115 0.000 2.772 61 F HA 0.378 4.905 4.527 -0.000 0.000 0.316 61 F C -0.326 175.436 175.800 -0.063 0.000 1.114 61 F CA -0.940 57.002 58.000 -0.096 0.000 1.191 61 F CB 0.018 38.946 39.000 -0.120 0.000 1.065 61 F HN 0.153 nan 8.300 nan 0.000 0.534 62 c N 1.834 120.164 118.600 -0.450 0.000 2.351 62 c HA 0.524 5.094 4.570 0.000 0.000 0.326 62 c C -0.166 174.007 174.090 0.139 0.000 1.272 62 c CA -0.588 55.602 56.329 -0.231 0.000 1.650 62 c CB 0.626 42.855 42.510 -0.468 0.000 2.257 62 c HN 0.512 nan 8.230 nan 0.000 0.505 63 N N 1.484 120.364 118.700 0.300 0.000 2.269 63 N HA 0.372 5.112 4.740 0.000 0.000 0.304 63 N C -0.786 174.822 175.510 0.164 0.000 1.072 63 N CA -0.548 52.683 53.050 0.302 0.000 0.802 63 N CB 1.687 40.382 38.487 0.347 0.000 1.348 63 N HN 0.710 nan 8.380 nan 0.000 0.484 64 R N 0.774 121.166 120.500 -0.180 0.000 2.522 64 R HA 0.201 4.541 4.340 0.000 0.000 0.284 64 R C -0.049 176.099 176.300 -0.252 0.000 1.032 64 R CA -0.203 55.569 56.100 -0.547 0.000 1.049 64 R CB 0.344 30.276 30.300 -0.613 0.000 0.956 64 R HN 0.312 nan 8.270 nan 0.000 0.422 65 S N 2.229 117.803 115.700 -0.210 0.000 2.570 65 S HA 0.363 4.833 4.470 0.000 0.000 0.286 65 S C -0.166 174.358 174.600 -0.127 0.000 1.099 65 S CA -0.863 57.258 58.200 -0.133 0.000 0.913 65 S CB 1.395 64.589 63.200 -0.010 0.000 1.085 65 S HN 0.703 nan 8.310 nan 0.000 0.480 66 c N 2.216 120.723 118.600 -0.154 0.000 2.563 66 c HA 0.476 5.046 4.570 0.000 0.000 0.358 66 c C 1.015 175.187 174.090 0.137 0.000 1.336 66 c CA -0.253 55.941 56.329 -0.226 0.000 2.454 66 c CB -0.072 41.925 42.510 -0.856 0.000 2.448 66 c HN 0.993 nan 8.230 nan 0.000 0.670 67 E N -0.177 120.143 120.200 0.201 0.000 2.322 67 E HA 0.324 4.674 4.350 0.000 0.000 0.257 67 E C -0.711 176.228 176.600 0.566 0.000 1.155 67 E CA -0.355 56.245 56.400 0.333 0.000 0.936 67 E CB 0.615 30.450 29.700 0.225 0.000 1.130 67 E HN 0.430 nan 8.360 nan 0.000 0.465 68 V N 3.546 123.734 119.914 0.457 0.000 2.599 68 V HA 0.037 4.157 4.120 0.000 0.000 0.300 68 V C -2.029 174.167 176.094 0.170 0.000 1.034 68 V CA -1.071 61.468 62.300 0.399 0.000 1.115 68 V CB 0.159 32.159 31.823 0.296 0.000 0.934 68 V HN 0.648 nan 8.190 nan 0.000 0.485 69 P HA 0.025 nan 4.420 nan 0.000 0.264 69 P C 0.141 177.375 177.300 -0.110 0.000 1.179 69 P CA 0.302 63.150 63.100 -0.420 0.000 0.763 69 P CB 0.130 31.397 31.700 -0.722 0.000 0.806 70 T N 3.265 117.784 114.554 -0.058 0.000 2.926 70 T HA 0.058 4.408 4.350 0.000 0.000 0.307 70 T C 0.632 175.324 174.700 -0.013 0.000 1.059 70 T CA -0.216 61.881 62.100 -0.005 0.000 1.122 70 T CB 0.206 69.078 68.868 0.006 0.000 0.972 70 T HN 0.304 nan 8.240 nan 0.000 0.545 71 R N 2.234 122.735 120.500 0.001 0.000 2.489 71 R HA 0.256 4.596 4.340 0.000 0.000 0.287 71 R C -0.629 175.648 176.300 -0.038 0.000 1.053 71 R CA -0.088 56.013 56.100 0.002 0.000 1.036 71 R CB 0.073 30.377 30.300 0.008 0.000 0.966 71 R HN 0.522 nan 8.270 nan 0.000 0.432 72 L N 3.622 124.808 121.223 -0.061 0.000 2.334 72 L HA 0.328 4.668 4.340 0.000 0.000 0.273 72 L C 0.856 177.632 176.870 -0.157 0.000 1.013 72 L CA -0.926 53.823 54.840 -0.151 0.000 0.816 72 L CB 1.857 43.749 42.059 -0.278 0.000 1.278 72 L HN 0.682 nan 8.230 nan 0.000 0.431 73 N N 0.037 118.618 118.700 -0.198 0.000 2.373 73 N HA -0.064 4.676 4.740 0.000 0.000 0.181 73 N C 1.406 176.595 175.510 -0.536 0.000 1.082 73 N CA 0.852 53.785 53.050 -0.196 0.000 0.885 73 N CB 0.411 38.862 38.487 -0.059 0.000 0.977 73 N HN 0.686 nan 8.380 nan 0.000 0.462 74 S N -0.488 114.756 115.700 -0.759 0.000 2.458 74 S HA 0.431 4.901 4.470 0.000 0.000 0.223 74 S C 0.866 175.014 174.600 -0.754 0.000 1.019 74 S CA -0.090 57.281 58.200 -1.382 0.000 0.937 74 S CB 0.501 63.142 63.200 -0.932 0.000 0.788 74 S HN 0.255 nan 8.310 nan 0.000 0.511 75 A N 1.065 123.645 122.820 -0.400 0.000 2.593 75 A HA 0.787 5.107 4.320 0.000 0.000 0.290 75 A C -0.782 176.856 177.584 0.091 0.000 1.126 75 A CA -0.458 51.524 52.037 -0.092 0.000 0.695 75 A CB 1.251 20.284 19.000 0.054 0.000 1.290 75 A HN 0.705 nan 8.150 nan 0.000 0.414 76 S N 0.064 115.896 115.700 0.220 0.000 2.548 76 S HA 0.686 5.156 4.470 0.000 0.000 0.286 76 S C -0.714 173.959 174.600 0.122 0.000 1.098 76 S CA -0.720 57.597 58.200 0.195 0.000 0.930 76 S CB 1.152 64.396 63.200 0.074 0.000 1.070 76 S HN 0.908 nan 8.310 nan 0.000 0.480 77 L N 2.343 123.486 121.223 -0.134 0.000 2.514 77 L HA 0.253 4.593 4.340 0.000 0.000 0.280 77 L C 0.715 177.518 176.870 -0.111 0.000 1.223 77 L CA 0.916 55.515 54.840 -0.403 0.000 0.864 77 L CB -0.170 41.683 42.059 -0.343 0.000 1.118 77 L HN 0.746 nan 8.230 nan 0.000 0.494 78 K N 2.510 122.893 120.400 -0.030 0.000 2.098 78 K HA 0.247 4.567 4.320 0.000 0.000 0.244 78 K C -0.258 176.370 176.600 0.047 0.000 1.014 78 K CA -0.896 55.429 56.287 0.063 0.000 0.917 78 K CB 0.649 33.224 32.500 0.125 0.000 1.072 78 K HN 0.479 nan 8.250 nan 0.000 0.477 79 Q N 1.797 121.569 119.800 -0.048 0.000 2.314 79 Q HA 0.117 4.457 4.340 0.000 0.000 0.258 79 Q C -1.695 174.080 176.000 -0.375 0.000 0.954 79 Q CA -1.298 54.415 55.803 -0.150 0.000 0.890 79 Q CB 0.898 29.579 28.738 -0.096 0.000 1.210 79 Q HN 0.364 nan 8.270 nan 0.000 0.410 80 P HA 0.059 nan 4.420 nan 0.000 0.275 80 P C 0.287 177.440 177.300 -0.246 0.000 1.310 80 P CA 0.311 63.206 63.100 -0.342 0.000 0.904 80 P CB 0.188 31.724 31.700 -0.274 0.000 1.381 81 Y N 0.153 120.462 120.300 0.014 0.000 2.241 81 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 81 Y C 2.382 178.314 175.900 0.054 0.000 1.166 81 Y CA 0.569 58.703 58.100 0.058 0.000 1.203 81 Y CB -1.329 37.087 38.460 -0.073 0.000 0.977 81 Y HN -0.080 nan 8.280 nan 0.000 0.529 82 I N 0.523 121.155 120.570 0.102 0.000 2.700 82 I HA -0.230 3.940 4.170 0.000 0.000 0.261 82 I C 1.927 178.088 176.117 0.074 0.000 1.219 82 I CA 1.869 63.203 61.300 0.056 0.000 1.463 82 I CB -0.071 37.936 38.000 0.011 0.000 1.092 82 I HN 0.406 nan 8.210 nan 0.000 0.452 83 T N -3.162 111.433 114.554 0.068 0.000 3.054 83 T HA 0.241 4.591 4.350 0.000 0.000 0.255 83 T C 0.609 175.348 174.700 0.066 0.000 1.035 83 T CA -0.415 61.717 62.100 0.053 0.000 0.941 83 T CB 0.003 68.881 68.868 0.016 0.000 1.026 83 T HN 0.288 nan 8.240 nan 0.000 0.533 84 Q N 1.588 121.464 119.800 0.126 0.000 2.205 84 Q HA 0.530 4.870 4.340 0.000 0.000 0.249 84 Q C 0.166 176.126 176.000 -0.067 0.000 0.948 84 Q CA -0.484 55.341 55.803 0.037 0.000 0.895 84 Q CB 1.112 29.892 28.738 0.070 0.000 1.249 84 Q HN 0.563 nan 8.270 nan 0.000 0.458 85 N N -1.214 117.275 118.700 -0.352 0.000 2.067 85 N HA 0.003 4.743 4.740 0.000 0.000 0.227 85 N C -1.091 174.105 175.510 -0.524 0.000 1.348 85 N CA -0.330 52.524 53.050 -0.326 0.000 0.879 85 N CB 0.372 38.837 38.487 -0.035 0.000 1.109 85 N HN 0.507 nan 8.380 nan 0.000 0.501 86 Y N 1.203 121.032 120.300 -0.786 0.000 2.385 86 Y HA 0.492 5.042 4.550 -0.000 0.000 0.341 86 Y C -1.231 174.314 175.900 -0.591 0.000 0.965 86 Y CA -1.139 56.667 58.100 -0.491 0.000 1.180 86 Y CB 0.289 38.618 38.460 -0.219 0.000 1.139 86 Y HN -0.072 nan 8.280 nan 0.000 0.502 87 F N 8.341 128.115 119.950 -0.292 0.000 2.710 87 F HA 0.333 4.860 4.527 -0.000 0.000 0.345 87 F C -2.337 173.195 175.800 -0.447 0.000 1.362 87 F CA -2.277 55.550 58.000 -0.288 0.000 1.175 87 F CB 0.581 39.594 39.000 0.023 0.000 1.561 87 F HN 0.407 nan 8.300 nan 0.000 0.593 88 P HA -0.002 nan 4.420 nan 0.000 0.271 88 P C 0.205 177.367 177.300 -0.231 0.000 1.233 88 P CA -0.012 62.886 63.100 -0.336 0.000 0.789 88 P CB 1.217 32.723 31.700 -0.324 0.000 0.951 89 V N 1.045 120.840 119.914 -0.199 0.000 2.644 89 V HA 0.197 4.317 4.120 0.000 0.000 0.305 89 V C 1.860 177.876 176.094 -0.130 0.000 1.053 89 V CA 2.104 64.294 62.300 -0.183 0.000 1.186 89 V CB -0.725 31.010 31.823 -0.147 0.000 0.895 89 V HN 1.104 nan 8.190 nan 0.000 0.490 90 G N 3.604 112.328 108.800 -0.125 0.000 2.232 90 G HA2 -0.228 3.732 3.960 0.000 0.000 0.226 90 G HA3 -0.228 3.732 3.960 0.000 0.000 0.226 90 G C 0.358 175.234 174.900 -0.040 0.000 0.996 90 G CA 0.000 45.059 45.100 -0.069 0.000 0.626 90 G HN 0.764 nan 8.290 nan 0.000 0.509 91 T N 1.359 115.884 114.554 -0.048 0.000 2.867 91 T HA 0.412 4.762 4.350 0.000 0.000 0.297 91 T C 0.293 175.052 174.700 0.099 0.000 0.989 91 T CA 0.876 63.003 62.100 0.045 0.000 1.159 91 T CB 1.836 70.772 68.868 0.114 0.000 0.928 91 T HN 1.371 nan 8.240 nan 0.000 0.538 92 V N 5.700 125.659 119.914 0.075 0.000 2.448 92 V HA 0.795 4.915 4.120 0.000 0.000 0.295 92 V C -0.228 175.752 176.094 -0.189 0.000 1.025 92 V CA -0.753 61.554 62.300 0.011 0.000 0.859 92 V CB 1.384 33.193 31.823 -0.024 0.000 0.988 92 V HN 0.752 nan 8.190 nan 0.000 0.431 93 V N 3.212 122.887 119.914 -0.399 0.000 2.881 93 V HA 0.775 4.895 4.120 0.000 0.000 0.316 93 V C -0.403 175.161 176.094 -0.883 0.000 1.070 93 V CA -0.579 61.082 62.300 -1.064 0.000 0.976 93 V CB 1.748 32.971 31.823 -1.001 0.000 1.038 93 V HN 1.117 nan 8.190 nan 0.000 0.446 94 E N 1.159 120.700 120.200 -1.099 0.000 2.227 94 E HA 0.563 4.913 4.350 0.000 0.000 0.268 94 E C -1.855 174.508 176.600 -0.396 0.000 0.907 94 E CA -0.734 55.384 56.400 -0.471 0.000 0.786 94 E CB 1.969 31.562 29.700 -0.178 0.000 1.191 94 E HN 0.763 nan 8.360 nan 0.000 0.411 95 Y N 0.831 120.986 120.300 -0.242 0.000 2.567 95 Y HA 0.322 4.872 4.550 -0.000 0.000 0.333 95 Y C -0.089 175.806 175.900 -0.009 0.000 1.106 95 Y CA -0.547 57.498 58.100 -0.091 0.000 1.157 95 Y CB 1.781 40.243 38.460 0.003 0.000 1.277 95 Y HN 0.497 nan 8.280 nan 0.000 0.490 96 E N -0.040 120.297 120.200 0.229 0.000 2.314 96 E HA 0.488 4.838 4.350 0.000 0.000 0.272 96 E C -1.490 175.206 176.600 0.160 0.000 0.884 96 E CA -0.907 55.588 56.400 0.158 0.000 0.753 96 E CB 1.317 31.070 29.700 0.087 0.000 1.213 96 E HN 0.508 nan 8.360 nan 0.000 0.432 97 c N 2.445 121.121 118.600 0.128 0.000 2.665 97 c HA 0.165 4.735 4.570 0.000 0.000 0.416 97 c C 0.967 175.087 174.090 0.050 0.000 1.305 97 c CA -0.200 56.176 56.329 0.079 0.000 1.903 97 c CB -0.730 41.835 42.510 0.091 0.000 2.704 97 c HN 0.654 nan 8.230 nan 0.000 0.629 98 R N 2.748 123.255 120.500 0.011 0.000 2.541 98 R HA 0.484 4.824 4.340 0.000 0.000 0.254 98 R C -2.455 173.902 176.300 0.094 0.000 1.130 98 R CA -0.991 55.129 56.100 0.032 0.000 1.152 98 R CB 0.236 30.527 30.300 -0.014 0.000 1.222 98 R HN 0.520 nan 8.270 nan 0.000 0.579 99 P HA 0.194 nan 4.420 nan 0.000 0.301 99 P C -0.999 176.191 177.300 -0.184 0.000 1.337 99 P CA -0.562 62.489 63.100 -0.081 0.000 0.889 99 P CB 1.644 33.285 31.700 -0.098 0.000 1.050 100 G N 2.638 110.956 108.800 -0.804 0.000 3.288 100 G HA2 0.476 4.436 3.960 0.000 0.000 0.337 100 G HA3 0.476 4.436 3.960 0.000 0.000 0.337 100 G C -1.142 173.339 174.900 -0.698 0.000 1.142 100 G CA -0.199 44.411 45.100 -0.817 0.000 1.304 100 G HN 0.348 nan 8.290 nan 0.000 0.475 101 Y N 0.126 120.274 120.300 -0.252 0.000 2.524 101 Y HA 0.674 5.224 4.550 -0.000 0.000 0.344 101 Y C 0.532 176.375 175.900 -0.095 0.000 1.012 101 Y CA -1.121 56.898 58.100 -0.135 0.000 1.068 101 Y CB 2.496 40.898 38.460 -0.097 0.000 1.249 101 Y HN 0.380 nan 8.280 nan 0.000 0.468 102 R N 0.991 121.541 120.500 0.083 0.000 2.892 102 R HA 0.533 4.873 4.340 0.000 0.000 0.265 102 R C -0.822 175.518 176.300 0.067 0.000 1.025 102 R CA -0.970 55.156 56.100 0.044 0.000 0.982 102 R CB 1.260 31.560 30.300 0.001 0.000 1.185 102 R HN 0.619 nan 8.270 nan 0.000 0.484 103 R N 1.593 122.132 120.500 0.064 0.000 2.490 103 R HA 0.056 4.396 4.340 0.000 0.000 0.280 103 R C -0.647 175.692 176.300 0.065 0.000 1.077 103 R CA -0.256 55.896 56.100 0.085 0.000 1.065 103 R CB 1.231 31.581 30.300 0.083 0.000 1.003 103 R HN 0.544 nan 8.270 nan 0.000 0.470 104 E N 5.293 125.541 120.200 0.080 0.000 1.986 104 E HA 0.169 4.519 4.350 0.000 0.000 0.264 104 E C -1.603 175.034 176.600 0.062 0.000 1.023 104 E CA -2.080 54.355 56.400 0.059 0.000 0.834 104 E CB 0.890 30.622 29.700 0.053 0.000 1.111 104 E HN 0.228 nan 8.360 nan 0.000 0.417 105 P HA -0.277 nan 4.420 nan 0.000 0.218 105 P C 0.773 178.092 177.300 0.031 0.000 1.154 105 P CA 1.580 64.701 63.100 0.035 0.000 0.872 105 P CB 0.034 31.748 31.700 0.024 0.000 0.790 106 S N -1.261 114.457 115.700 0.030 0.000 2.547 106 S HA 0.021 4.491 4.470 0.000 0.000 0.235 106 S C 1.101 175.719 174.600 0.030 0.000 0.980 106 S CA 0.387 58.601 58.200 0.024 0.000 0.941 106 S CB -0.802 62.410 63.200 0.020 0.000 0.763 106 S HN 0.106 nan 8.310 nan 0.000 0.532 107 L N 0.524 121.777 121.223 0.049 0.000 2.303 107 L HA 0.571 4.912 4.340 0.000 0.000 0.266 107 L C 0.154 177.051 176.870 0.044 0.000 1.011 107 L CA -0.750 54.128 54.840 0.064 0.000 0.818 107 L CB 1.830 43.959 42.059 0.116 0.000 1.326 107 L HN 0.047 nan 8.230 nan 0.000 0.435 108 S N 1.318 117.020 115.700 0.003 0.000 2.508 108 S HA 0.485 4.955 4.470 0.000 0.000 0.284 108 S C -2.174 172.227 174.600 -0.331 0.000 1.192 108 S CA -1.265 56.873 58.200 -0.104 0.000 1.070 108 S CB 1.175 64.316 63.200 -0.099 0.000 1.004 108 S HN 0.414 nan 8.310 nan 0.000 0.493 109 P HA 0.350 nan 4.420 nan 0.000 0.241 109 P C -1.027 175.794 177.300 -0.800 0.000 1.783 109 P CA -0.232 62.150 63.100 -1.197 0.000 1.052 109 P CB -0.204 31.204 31.700 -0.487 0.000 1.594 110 K N 0.355 120.431 120.400 -0.540 0.000 2.371 110 K HA 0.617 4.937 4.320 0.000 0.000 0.251 110 K C -0.632 175.856 176.600 -0.187 0.000 0.934 110 K CA -0.785 55.325 56.287 -0.295 0.000 0.798 110 K CB 2.460 34.839 32.500 -0.202 0.000 1.204 110 K HN 0.029 nan 8.250 nan 0.000 0.427 111 L N 1.527 122.683 121.223 -0.112 0.000 2.362 111 L HA 0.502 4.842 4.340 0.000 0.000 0.271 111 L C -0.549 176.418 176.870 0.161 0.000 1.002 111 L CA -0.729 54.124 54.840 0.022 0.000 0.818 111 L CB 2.420 44.470 42.059 -0.015 0.000 1.298 111 L HN 0.637 nan 8.230 nan 0.000 0.420 112 T N 0.665 115.362 114.554 0.238 0.000 2.855 112 T HA 0.165 4.515 4.350 0.000 0.000 0.281 112 T C -0.624 174.139 174.700 0.105 0.000 1.007 112 T CA -0.323 61.887 62.100 0.183 0.000 1.009 112 T CB 1.677 70.571 68.868 0.044 0.000 0.983 112 T HN 0.597 nan 8.240 nan 0.000 0.455 113 c N 5.969 124.436 118.600 -0.222 0.000 2.464 113 c HA 0.501 5.071 4.570 0.000 0.000 0.370 113 c C 0.074 173.961 174.090 -0.338 0.000 1.267 113 c CA -0.733 55.195 56.329 -0.669 0.000 1.781 113 c CB -2.070 39.913 42.510 -0.877 0.000 2.431 113 c HN 0.583 nan 8.230 nan 0.000 0.556 114 L N 5.438 126.489 121.223 -0.288 0.000 2.468 114 L HA 0.291 4.631 4.340 0.000 0.000 0.254 114 L C 1.564 178.326 176.870 -0.181 0.000 1.171 114 L CA 0.411 55.145 54.840 -0.175 0.000 0.809 114 L CB 0.176 42.163 42.059 -0.119 0.000 1.155 114 L HN 0.731 nan 8.230 nan 0.000 0.473 115 Q N 0.600 120.324 119.800 -0.127 0.000 2.248 115 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 115 Q C 0.924 176.850 176.000 -0.124 0.000 0.984 115 Q CA 1.740 57.473 55.803 -0.116 0.000 0.875 115 Q CB -0.023 28.666 28.738 -0.081 0.000 0.910 115 Q HN 0.718 nan 8.270 nan 0.000 0.433 116 N N -0.278 118.350 118.700 -0.120 0.000 2.383 116 N HA 0.001 4.741 4.740 0.000 0.000 0.192 116 N C -0.149 175.275 175.510 -0.143 0.000 1.141 116 N CA 0.234 53.217 53.050 -0.111 0.000 0.851 116 N CB 0.093 38.532 38.487 -0.081 0.000 0.976 116 N HN 0.190 nan 8.380 nan 0.000 0.465 117 L N -1.996 119.109 121.223 -0.198 0.000 4.140 117 L HA -0.280 4.060 4.340 0.000 0.000 0.406 117 L C -0.874 175.834 176.870 -0.271 0.000 1.175 117 L CA 0.765 55.456 54.840 -0.248 0.000 0.939 117 L CB -1.674 40.264 42.059 -0.203 0.000 2.105 117 L HN 0.359 nan 8.230 nan 0.000 0.803 118 K N -1.134 119.105 120.400 -0.270 0.000 2.385 118 K HA 0.519 4.839 4.320 0.000 0.000 0.248 118 K C -0.720 175.717 176.600 -0.271 0.000 0.955 118 K CA -0.761 55.395 56.287 -0.217 0.000 0.816 118 K CB 1.291 33.743 32.500 -0.080 0.000 1.250 118 K HN 0.004 nan 8.250 nan 0.000 0.434 119 W N 1.830 123.098 121.300 -0.053 0.000 2.202 119 W HA 0.127 4.787 4.660 -0.000 0.000 0.332 119 W C 0.785 177.276 176.519 -0.048 0.000 1.263 119 W CA -0.226 57.081 57.345 -0.063 0.000 1.223 119 W CB 0.730 30.150 29.460 -0.067 0.000 1.128 119 W HN 0.579 nan 8.180 nan 0.000 0.573 120 S N 0.697 116.526 115.700 0.215 0.000 2.572 120 S HA 0.066 4.536 4.470 0.000 0.000 0.262 120 S C 0.165 174.822 174.600 0.095 0.000 1.375 120 S CA -0.751 57.513 58.200 0.107 0.000 0.996 120 S CB -0.022 63.225 63.200 0.079 0.000 0.892 120 S HN 0.420 nan 8.310 nan 0.000 0.562 121 T N 1.897 116.484 114.554 0.054 0.000 2.888 121 T HA 0.446 4.796 4.350 0.000 0.000 0.301 121 T C 0.441 175.167 174.700 0.044 0.000 1.001 121 T CA 0.173 62.297 62.100 0.040 0.000 1.147 121 T CB 0.201 69.083 68.868 0.024 0.000 0.931 121 T HN 0.908 nan 8.240 nan 0.000 0.541 122 A N 3.391 126.229 122.820 0.029 0.000 2.366 122 A HA 0.614 4.934 4.320 0.000 0.000 0.272 122 A C 0.426 178.019 177.584 0.015 0.000 1.135 122 A CA -0.699 51.353 52.037 0.026 0.000 0.804 122 A CB 0.110 19.087 19.000 -0.037 0.000 1.064 122 A HN 0.859 nan 8.150 nan 0.000 0.499 123 V N 0.128 120.085 119.914 0.071 0.000 3.103 123 V HA 0.669 4.789 4.120 0.000 0.000 0.318 123 V C -0.202 175.842 176.094 -0.083 0.000 1.114 123 V CA -0.920 61.402 62.300 0.038 0.000 1.020 123 V CB 1.580 33.464 31.823 0.101 0.000 1.085 123 V HN 0.726 nan 8.190 nan 0.000 0.446 124 E N 1.720 121.857 120.200 -0.106 0.000 2.346 124 E HA 0.257 4.607 4.350 0.000 0.000 0.317 124 E C 0.420 176.922 176.600 -0.164 0.000 1.404 124 E CA 0.009 56.280 56.400 -0.215 0.000 1.534 124 E CB -0.606 29.026 29.700 -0.114 0.000 1.309 124 E HN 0.742 nan 8.360 nan 0.000 0.499 125 F N -2.255 117.656 119.950 -0.066 0.000 2.502 125 F HA 0.076 4.603 4.527 0.000 0.000 0.298 125 F C 0.579 176.360 175.800 -0.031 0.000 1.111 125 F CA -0.604 57.368 58.000 -0.048 0.000 1.445 125 F CB -0.097 38.867 39.000 -0.060 0.000 1.081 125 F HN 0.023 nan 8.300 nan 0.000 0.558 126 c N 3.966 122.367 118.600 -0.331 0.000 2.321 126 c HA 0.440 5.010 4.570 0.000 0.000 0.323 126 c C 0.055 174.121 174.090 -0.041 0.000 1.191 126 c CA -1.404 54.850 56.329 -0.124 0.000 1.455 126 c CB -0.207 42.177 42.510 -0.209 0.000 2.083 126 c HN 0.419 nan 8.230 nan 0.000 0.442 127 K N 2.602 123.043 120.400 0.069 0.000 2.118 127 K HA 0.531 4.851 4.320 0.000 0.000 0.254 127 K C -0.513 176.162 176.600 0.125 0.000 0.961 127 K CA -0.613 55.734 56.287 0.101 0.000 0.876 127 K CB 1.392 33.907 32.500 0.026 0.000 1.077 127 K HN 0.442 nan 8.250 nan 0.000 0.440 128 K N 2.001 122.415 120.400 0.024 0.000 2.524 128 K HA -0.019 4.301 4.320 0.000 0.000 0.279 128 K C -0.205 176.289 176.600 -0.178 0.000 0.993 128 K CA 0.481 56.604 56.287 -0.273 0.000 1.030 128 K CB 0.455 32.839 32.500 -0.192 0.000 0.891 128 K HN 0.410 nan 8.250 nan 0.000 0.488 129 K N 0.902 121.154 120.400 -0.247 0.000 2.168 129 K HA 0.077 4.397 4.320 0.000 0.000 0.258 129 K C 0.044 176.555 176.600 -0.149 0.000 1.010 129 K CA -0.109 56.073 56.287 -0.176 0.000 0.929 129 K CB 1.164 33.532 32.500 -0.220 0.000 0.998 129 K HN 0.384 nan 8.250 nan 0.000 0.479 130 S N 0.880 116.502 115.700 -0.129 0.000 2.472 130 S HA 0.256 4.726 4.470 0.000 0.000 0.303 130 S C -0.245 174.246 174.600 -0.181 0.000 1.099 130 S CA -0.926 57.194 58.200 -0.133 0.000 1.077 130 S CB 0.587 63.744 63.200 -0.071 0.000 1.031 130 S HN 0.609 nan 8.310 nan 0.000 0.487 131 c N 5.165 123.580 118.600 -0.309 0.000 2.656 131 c HA 0.441 5.011 4.570 0.000 0.000 0.391 131 c C -1.970 172.042 174.090 -0.130 0.000 1.300 131 c CA -0.963 55.091 56.329 -0.458 0.000 2.302 131 c CB -0.167 41.554 42.510 -1.315 0.000 2.655 131 c HN 0.699 nan 8.230 nan 0.000 0.656 132 P HA 0.042 nan 4.420 nan 0.000 0.270 132 P C -0.444 177.052 177.300 0.327 0.000 1.223 132 P CA -0.081 63.107 63.100 0.147 0.000 0.785 132 P CB 0.304 32.094 31.700 0.151 0.000 0.923 133 N N 2.356 121.177 118.700 0.202 0.000 2.359 133 N HA -0.044 4.696 4.740 0.000 0.000 0.261 133 N C -1.329 174.294 175.510 0.188 0.000 1.267 133 N CA -0.869 52.289 53.050 0.181 0.000 0.864 133 N CB -0.347 38.195 38.487 0.092 0.000 1.063 133 N HN 0.239 nan 8.380 nan 0.000 0.474 134 P HA -0.045 nan 4.420 nan 0.000 0.216 134 P C 0.485 177.734 177.300 -0.083 0.000 1.150 134 P CA 1.493 64.533 63.100 -0.100 0.000 0.843 134 P CB -0.116 31.467 31.700 -0.196 0.000 0.787 135 G N -1.547 107.233 108.800 -0.034 0.000 2.512 135 G HA2 -0.114 3.846 3.960 0.000 0.000 0.210 135 G HA3 -0.114 3.846 3.960 0.000 0.000 0.210 135 G C -1.093 173.768 174.900 -0.064 0.000 1.295 135 G CA -0.646 44.428 45.100 -0.044 0.000 0.934 135 G HN 0.140 nan 8.290 nan 0.000 0.554 136 E N -0.660 119.493 120.200 -0.077 0.000 2.312 136 E HA 0.657 5.007 4.350 0.000 0.000 0.267 136 E C -0.580 175.950 176.600 -0.117 0.000 0.894 136 E CA -0.728 55.622 56.400 -0.083 0.000 0.773 136 E CB 2.257 31.918 29.700 -0.064 0.000 1.241 136 E HN 0.520 nan 8.360 nan 0.000 0.432 137 I N 1.732 122.229 120.570 -0.121 0.000 2.382 137 I HA 0.299 4.469 4.170 0.000 0.000 0.286 137 I C 0.360 176.399 176.117 -0.130 0.000 1.002 137 I CA -0.774 60.441 61.300 -0.143 0.000 1.135 137 I CB 1.547 39.451 38.000 -0.160 0.000 1.288 137 I HN 0.189 nan 8.210 nan 0.000 0.448 138 R N 6.915 127.339 120.500 -0.126 0.000 2.484 138 R HA 0.056 4.396 4.340 0.000 0.000 0.293 138 R C 0.343 176.507 176.300 -0.228 0.000 1.023 138 R CA 0.440 56.455 56.100 -0.141 0.000 1.037 138 R CB 0.131 30.369 30.300 -0.103 0.000 0.951 138 R HN 0.726 nan 8.270 nan 0.000 0.418 139 N N 1.476 119.997 118.700 -0.298 0.000 2.741 139 N HA -0.160 4.580 4.740 0.000 0.000 0.250 139 N C -0.493 174.778 175.510 -0.399 0.000 1.115 139 N CA 1.444 54.175 53.050 -0.533 0.000 0.724 139 N CB -0.995 36.819 38.487 -1.122 0.000 1.090 139 N HN 0.828 nan 8.380 nan 0.000 0.558 140 G N -0.978 107.689 108.800 -0.221 0.000 2.975 140 G HA2 0.736 4.696 3.960 0.000 0.000 0.291 140 G HA3 0.736 4.696 3.960 0.000 0.000 0.291 140 G C -1.367 173.482 174.900 -0.086 0.000 1.334 140 G CA -0.400 44.620 45.100 -0.134 0.000 0.843 140 G HN 0.071 nan 8.290 nan 0.000 0.548 141 Q N -1.058 118.720 119.800 -0.037 0.000 2.418 141 Q HA 0.487 4.827 4.340 0.000 0.000 0.282 141 Q C -1.354 174.673 176.000 0.045 0.000 1.044 141 Q CA -0.623 55.171 55.803 -0.014 0.000 0.813 141 Q CB 3.164 31.888 28.738 -0.024 0.000 1.428 141 Q HN 0.454 nan 8.270 nan 0.000 0.402 142 I N 1.185 121.781 120.570 0.042 0.000 2.362 142 I HA 0.256 4.426 4.170 0.000 0.000 0.289 142 I C -0.666 175.443 176.117 -0.014 0.000 0.994 142 I CA -0.543 60.803 61.300 0.078 0.000 1.158 142 I CB 1.355 39.405 38.000 0.084 0.000 1.315 142 I HN 0.478 nan 8.210 nan 0.000 0.451 143 D N 6.851 127.213 120.400 -0.064 0.000 2.317 143 D HA 0.233 4.873 4.640 0.000 0.000 0.234 143 D C -0.812 175.432 176.300 -0.092 0.000 1.112 143 D CA -0.288 53.668 54.000 -0.073 0.000 0.840 143 D CB 1.903 42.657 40.800 -0.077 0.000 1.078 143 D HN 0.154 nan 8.370 nan 0.000 0.486 144 V N 7.714 127.594 119.914 -0.056 0.000 2.240 144 V HA 0.162 4.282 4.120 0.000 0.000 0.265 144 V C -0.940 175.137 176.094 -0.029 0.000 1.073 144 V CA -1.000 61.277 62.300 -0.039 0.000 0.857 144 V CB 0.816 32.634 31.823 -0.010 0.000 1.114 144 V HN 0.544 nan 8.190 nan 0.000 0.469 145 P HA 0.030 nan 4.420 nan 0.000 0.217 145 P C 0.859 178.146 177.300 -0.023 0.000 1.151 145 P CA 1.098 64.179 63.100 -0.031 0.000 0.828 145 P CB 0.523 32.201 31.700 -0.037 0.000 0.788 146 G N -1.077 107.711 108.800 -0.020 0.000 4.566 146 G HA2 0.505 4.465 3.960 0.000 0.000 0.276 146 G HA3 0.505 4.465 3.960 0.000 0.000 0.276 146 G C 0.227 175.117 174.900 -0.018 0.000 1.248 146 G CA 0.144 45.230 45.100 -0.022 0.000 0.858 146 G HN 0.478 nan 8.290 nan 0.000 0.549 147 G N 0.632 109.432 108.800 0.000 0.000 2.796 147 G HA2 -0.069 3.891 3.960 0.000 0.000 0.226 147 G HA3 -0.069 3.891 3.960 0.000 0.000 0.226 147 G C 0.565 175.496 174.900 0.053 0.000 1.381 147 G CA 0.053 45.161 45.100 0.013 0.000 0.867 147 G HN 1.560 nan 8.290 nan 0.000 0.552 148 I N -2.405 118.201 120.570 0.061 0.000 3.658 148 I HA 0.541 4.711 4.170 0.000 0.000 0.328 148 I C 0.477 176.549 176.117 -0.075 0.000 1.567 148 I CA -0.730 60.642 61.300 0.120 0.000 1.078 148 I CB -0.191 37.978 38.000 0.282 0.000 1.267 148 I HN 0.351 nan 8.210 nan 0.000 0.495 149 L N 0.666 121.824 121.223 -0.108 0.000 2.468 149 L HA 0.371 4.711 4.340 0.000 0.000 0.254 149 L C 0.200 176.938 176.870 -0.220 0.000 1.171 149 L CA -0.764 53.987 54.840 -0.148 0.000 0.809 149 L CB 0.690 42.683 42.059 -0.111 0.000 1.155 149 L HN 0.222 nan 8.230 nan 0.000 0.473 150 F N 1.043 120.776 119.950 -0.362 0.000 2.580 150 F HA 0.174 4.702 4.527 0.001 0.000 0.398 150 F C 1.099 176.669 175.800 -0.385 0.000 1.023 150 F CA 1.116 58.874 58.000 -0.403 0.000 1.188 150 F CB 0.174 38.917 39.000 -0.428 0.000 1.005 150 F HN 0.651 nan 8.300 nan 0.000 0.546 151 G N 3.431 111.652 108.800 -0.965 0.000 2.195 151 G HA2 -0.147 3.813 3.960 0.000 0.000 0.224 151 G HA3 -0.147 3.813 3.960 0.000 0.000 0.224 151 G C 0.139 174.478 174.900 -0.936 0.000 0.990 151 G CA -0.174 44.294 45.100 -1.054 0.000 0.639 151 G HN 1.291 nan 8.290 nan 0.000 0.514 152 A N 0.020 122.429 122.820 -0.685 0.000 2.332 152 A HA 0.740 5.060 4.320 0.000 0.000 0.258 152 A C 0.487 177.887 177.584 -0.306 0.000 1.087 152 A CA 1.207 53.022 52.037 -0.371 0.000 0.802 152 A CB 0.556 19.464 19.000 -0.154 0.000 1.042 152 A HN 0.812 nan 8.150 nan 0.000 0.489 153 T N 1.472 115.989 114.554 -0.061 0.000 2.863 153 T HA 0.603 4.953 4.350 0.000 0.000 0.285 153 T C -0.246 174.459 174.700 0.009 0.000 1.009 153 T CA -0.076 62.064 62.100 0.066 0.000 0.989 153 T CB 0.901 69.830 68.868 0.101 0.000 1.004 153 T HN 0.770 nan 8.240 nan 0.000 0.455 154 I N -0.316 120.201 120.570 -0.088 0.000 2.730 154 I HA 0.860 5.030 4.170 0.000 0.000 0.298 154 I C -0.324 175.439 176.117 -0.590 0.000 1.089 154 I CA -0.976 60.146 61.300 -0.297 0.000 1.041 154 I CB 2.492 40.258 38.000 -0.390 0.000 1.235 154 I HN 0.636 nan 8.210 nan 0.000 0.423 155 S N 3.570 118.927 115.700 -0.572 0.000 2.607 155 S HA 0.780 5.250 4.470 0.000 0.000 0.303 155 S C -0.935 173.241 174.600 -0.707 0.000 1.086 155 S CA -0.669 57.120 58.200 -0.684 0.000 0.995 155 S CB 1.458 64.472 63.200 -0.309 0.000 1.084 155 S HN 0.557 nan 8.310 nan 0.000 0.507 156 F N 0.988 120.889 119.950 -0.082 0.000 2.522 156 F HA 0.759 5.286 4.527 0.001 0.000 0.324 156 F C 0.624 176.378 175.800 -0.077 0.000 1.077 156 F CA -0.697 57.250 58.000 -0.089 0.000 0.944 156 F CB 2.379 41.323 39.000 -0.094 0.000 1.175 156 F HN 0.861 nan 8.300 nan 0.000 0.468 157 S N 0.579 116.342 115.700 0.105 0.000 2.588 157 S HA 0.744 5.214 4.470 0.000 0.000 0.275 157 S C -1.566 173.030 174.600 -0.006 0.000 1.130 157 S CA -0.765 57.447 58.200 0.022 0.000 0.855 157 S CB 1.518 64.711 63.200 -0.011 0.000 1.116 157 S HN 0.719 nan 8.310 nan 0.000 0.472 158 c N 2.266 120.849 118.600 -0.029 0.000 2.382 158 c HA 0.551 5.121 4.570 0.000 0.000 0.327 158 c C 0.784 174.852 174.090 -0.037 0.000 1.250 158 c CA -0.662 55.642 56.329 -0.041 0.000 1.707 158 c CB 0.201 42.698 42.510 -0.021 0.000 2.272 158 c HN 1.051 nan 8.230 nan 0.000 0.506 159 N N 0.942 119.606 118.700 -0.060 0.000 2.307 159 N HA 0.084 4.824 4.740 0.000 0.000 0.230 159 N C -0.130 175.392 175.510 0.019 0.000 1.297 159 N CA 0.143 53.174 53.050 -0.032 0.000 0.884 159 N CB 0.349 38.795 38.487 -0.068 0.000 1.115 159 N HN 0.638 nan 8.380 nan 0.000 0.436 160 T N 0.796 115.322 114.554 -0.047 0.000 2.831 160 T HA 0.237 4.587 4.350 0.000 0.000 0.291 160 T C 1.306 175.833 174.700 -0.288 0.000 0.981 160 T CA 0.813 62.771 62.100 -0.238 0.000 1.174 160 T CB 0.092 68.765 68.868 -0.325 0.000 0.929 160 T HN 0.827 nan 8.240 nan 0.000 0.532 161 G N 2.182 110.738 108.800 -0.407 0.000 2.184 161 G HA2 -0.182 3.778 3.960 0.000 0.000 0.206 161 G HA3 -0.182 3.778 3.960 0.000 0.000 0.206 161 G C -0.324 174.293 174.900 -0.472 0.000 0.995 161 G CA -0.582 44.276 45.100 -0.402 0.000 0.651 161 G HN 0.670 nan 8.290 nan 0.000 0.511 162 Y N -0.128 120.061 120.300 -0.185 0.000 2.499 162 Y HA 0.713 5.263 4.550 -0.000 0.000 0.347 162 Y C 0.220 176.023 175.900 -0.162 0.000 0.987 162 Y CA -1.075 56.936 58.100 -0.149 0.000 1.044 162 Y CB 1.936 40.328 38.460 -0.112 0.000 1.245 162 Y HN 0.088 nan 8.280 nan 0.000 0.461 163 K N 2.903 123.284 120.400 -0.031 0.000 2.292 163 K HA 0.514 4.834 4.320 0.000 0.000 0.257 163 K C -1.421 175.017 176.600 -0.270 0.000 0.940 163 K CA -0.717 55.451 56.287 -0.198 0.000 0.811 163 K CB 1.259 33.579 32.500 -0.300 0.000 1.120 163 K HN 0.793 nan 8.250 nan 0.000 0.428 164 L N 4.905 125.947 121.223 -0.301 0.000 2.360 164 L HA 0.328 4.668 4.340 0.000 0.000 0.276 164 L C -1.420 175.203 176.870 -0.412 0.000 1.121 164 L CA -0.213 54.490 54.840 -0.229 0.000 0.845 164 L CB 0.144 42.133 42.059 -0.116 0.000 1.143 164 L HN 0.574 nan 8.230 nan 0.000 0.452 165 F N 4.602 124.548 119.950 -0.007 0.000 2.460 165 F HA 0.753 5.280 4.527 0.000 0.000 0.341 165 F C 0.657 176.448 175.800 -0.015 0.000 1.130 165 F CA 0.106 58.101 58.000 -0.008 0.000 0.962 165 F CB 1.516 40.510 39.000 -0.010 0.000 1.171 165 F HN 0.692 nan 8.300 nan 0.000 0.436 166 G N 1.289 110.194 108.800 0.175 0.000 2.306 166 G HA2 0.034 3.994 3.960 0.000 0.000 0.262 166 G HA3 0.034 3.994 3.960 0.000 0.000 0.262 166 G C -1.056 173.896 174.900 0.087 0.000 1.263 166 G CA -0.773 44.387 45.100 0.099 0.000 1.088 166 G HN 0.672 nan 8.290 nan 0.000 0.489 167 S N -0.328 115.429 115.700 0.095 0.000 2.576 167 S HA 0.454 4.924 4.470 0.000 0.000 0.276 167 S C 1.508 176.273 174.600 0.275 0.000 1.339 167 S CA 0.682 58.980 58.200 0.163 0.000 1.039 167 S CB 1.438 64.759 63.200 0.202 0.000 0.902 167 S HN 1.750 nan 8.310 nan 0.000 0.516 168 T N -2.155 112.518 114.554 0.200 0.000 3.060 168 T HA 0.290 4.640 4.350 0.000 0.000 0.249 168 T C 0.577 175.260 174.700 -0.030 0.000 1.079 168 T CA 0.224 62.416 62.100 0.152 0.000 1.013 168 T CB -0.364 68.526 68.868 0.037 0.000 0.975 168 T HN 0.809 nan 8.240 nan 0.000 0.518 169 S N -0.500 115.171 115.700 -0.048 0.000 2.615 169 S HA 0.731 5.201 4.470 0.000 0.000 0.269 169 S C -1.144 173.410 174.600 -0.077 0.000 1.161 169 S CA -0.767 57.215 58.200 -0.365 0.000 0.817 169 S CB 1.934 65.027 63.200 -0.179 0.000 1.131 169 S HN 0.221 nan 8.310 nan 0.000 0.467 170 S N -0.023 115.604 115.700 -0.123 0.000 2.541 170 S HA 0.782 5.252 4.470 0.000 0.000 0.271 170 S C -2.065 172.774 174.600 0.398 0.000 1.133 170 S CA -0.660 57.673 58.200 0.221 0.000 0.876 170 S CB 1.190 64.560 63.200 0.283 0.000 1.105 170 S HN 0.880 nan 8.310 nan 0.000 0.470 171 F N 2.841 123.010 119.950 0.364 0.000 2.551 171 F HA 0.588 5.115 4.527 0.000 0.000 0.316 171 F C -0.219 175.729 175.800 0.245 0.000 1.089 171 F CA -0.767 57.401 58.000 0.281 0.000 0.915 171 F CB 1.366 40.434 39.000 0.113 0.000 1.186 171 F HN 0.674 nan 8.300 nan 0.000 0.456 172 c N 8.270 126.620 118.600 -0.416 0.000 2.383 172 c HA 0.548 5.118 4.570 0.000 0.000 0.350 172 c C -0.539 173.437 174.090 -0.190 0.000 1.173 172 c CA -0.487 55.504 56.329 -0.563 0.000 1.645 172 c CB -2.074 39.944 42.510 -0.819 0.000 2.221 172 c HN 0.609 nan 8.230 nan 0.000 0.528 173 L N 6.237 127.528 121.223 0.113 0.000 2.352 173 L HA 0.603 4.943 4.340 0.000 0.000 0.269 173 L C 0.254 177.229 176.870 0.175 0.000 1.034 173 L CA -0.621 54.405 54.840 0.310 0.000 0.806 173 L CB 1.598 43.830 42.059 0.288 0.000 1.244 173 L HN 0.701 nan 8.230 nan 0.000 0.447 174 I N 0.192 120.882 120.570 0.199 0.000 2.416 174 I HA 0.366 4.536 4.170 0.000 0.000 0.288 174 I C -0.174 175.945 176.117 0.004 0.000 1.051 174 I CA 0.535 61.816 61.300 -0.031 0.000 1.375 174 I CB 1.103 39.010 38.000 -0.155 0.000 1.407 174 I HN 0.510 nan 8.210 nan 0.000 0.516 175 S N 5.570 121.251 115.700 -0.031 0.000 2.653 175 S HA 0.656 5.126 4.470 0.000 0.000 0.272 175 S C 0.340 174.927 174.600 -0.022 0.000 1.221 175 S CA 0.265 58.461 58.200 -0.007 0.000 1.149 175 S CB 0.169 63.373 63.200 0.006 0.000 1.029 175 S HN 1.415 nan 8.310 nan 0.000 0.481 176 G N 3.851 112.642 108.800 -0.016 0.000 2.602 176 G HA2 -0.347 3.613 3.960 0.000 0.000 0.310 176 G HA3 -0.347 3.613 3.960 0.000 0.000 0.310 176 G C 0.986 175.866 174.900 -0.034 0.000 1.183 176 G CA 0.724 45.814 45.100 -0.017 0.000 0.979 176 G HN 1.681 nan 8.290 nan 0.000 0.545 177 S N 0.578 116.258 115.700 -0.033 0.000 2.710 177 S HA 0.573 5.043 4.470 0.000 0.000 0.224 177 S C 0.705 175.268 174.600 -0.061 0.000 0.948 177 S CA 1.190 59.367 58.200 -0.040 0.000 0.949 177 S CB -0.437 62.747 63.200 -0.026 0.000 0.778 177 S HN 2.152 nan 8.310 nan 0.000 0.498 178 S N -0.083 115.568 115.700 -0.081 0.000 2.815 178 S HA 0.680 5.150 4.470 0.000 0.000 0.296 178 S C -0.970 173.542 174.600 -0.147 0.000 1.224 178 S CA -0.347 57.786 58.200 -0.112 0.000 0.938 178 S CB 0.879 64.029 63.200 -0.082 0.000 1.285 178 S HN 1.040 nan 8.310 nan 0.000 0.549 179 V N -0.083 119.734 119.914 -0.161 0.000 2.656 179 V HA 0.940 5.060 4.120 0.000 0.000 0.307 179 V C -1.239 174.749 176.094 -0.178 0.000 1.051 179 V CA -0.620 61.574 62.300 -0.176 0.000 0.893 179 V CB 0.685 32.370 31.823 -0.230 0.000 0.999 179 V HN 1.210 nan 8.190 nan 0.000 0.426 180 Q N 2.434 122.143 119.800 -0.152 0.000 2.501 180 Q HA 0.630 4.970 4.340 0.000 0.000 0.288 180 Q C -1.595 174.323 176.000 -0.138 0.000 1.051 180 Q CA -0.832 54.880 55.803 -0.151 0.000 0.788 180 Q CB 1.750 30.482 28.738 -0.010 0.000 1.469 180 Q HN 0.752 nan 8.270 nan 0.000 0.416 181 W N 1.686 123.030 121.300 0.074 0.000 2.303 181 W HA 0.161 4.821 4.660 -0.001 0.000 0.318 181 W C 1.490 178.083 176.519 0.124 0.000 1.362 181 W CA 0.469 57.876 57.345 0.103 0.000 1.234 181 W CB 1.057 30.580 29.460 0.105 0.000 1.248 181 W HN 0.977 nan 8.180 nan 0.000 0.546 182 S N 0.931 116.884 115.700 0.422 0.000 2.383 182 S HA -0.190 4.280 4.470 0.000 0.000 0.229 182 S C -0.022 174.726 174.600 0.246 0.000 1.030 182 S CA 1.083 59.460 58.200 0.295 0.000 1.002 182 S CB -0.244 63.134 63.200 0.296 0.000 0.829 182 S HN 0.525 nan 8.310 nan 0.000 0.467 183 D N 1.990 122.564 120.400 0.290 0.000 2.738 183 D HA 0.561 5.201 4.640 0.000 0.000 0.237 183 D C -2.846 173.562 176.300 0.179 0.000 1.123 183 D CA -1.635 52.493 54.000 0.213 0.000 0.856 183 D CB 1.870 42.805 40.800 0.224 0.000 1.552 183 D HN 0.151 nan 8.370 nan 0.000 0.480 184 P HA 0.165 nan 4.420 nan 0.000 0.276 184 P C -0.528 176.685 177.300 -0.146 0.000 1.244 184 P CA -0.760 62.340 63.100 0.000 0.000 0.801 184 P CB 0.640 32.343 31.700 0.005 0.000 1.006 185 L N 3.080 124.134 121.223 -0.282 0.000 2.525 185 L HA 0.139 4.479 4.340 0.000 0.000 0.278 185 L C -1.463 175.190 176.870 -0.361 0.000 1.218 185 L CA -0.729 53.789 54.840 -0.536 0.000 0.878 185 L CB -1.418 40.388 42.059 -0.422 0.000 1.127 185 L HN 0.420 nan 8.230 nan 0.000 0.492 186 P HA 0.228 nan 4.420 nan 0.000 0.279 186 P C -1.149 176.070 177.300 -0.136 0.000 1.276 186 P CA -0.687 62.307 63.100 -0.176 0.000 0.801 186 P CB 0.923 32.556 31.700 -0.112 0.000 1.127 187 E N -0.623 119.564 120.200 -0.021 0.000 2.183 187 E HA 0.385 4.735 4.350 0.000 0.000 0.271 187 E C -1.370 175.258 176.600 0.046 0.000 0.919 187 E CA -0.765 55.637 56.400 0.004 0.000 0.781 187 E CB 0.884 30.611 29.700 0.045 0.000 1.140 187 E HN 0.284 nan 8.360 nan 0.000 0.402 188 c N 5.377 123.983 118.600 0.011 0.000 2.203 188 c HA 0.445 5.015 4.570 0.000 0.000 0.325 188 c C -0.176 174.020 174.090 0.176 0.000 1.156 188 c CA -0.662 55.693 56.329 0.043 0.000 1.597 188 c CB -0.910 41.544 42.510 -0.094 0.000 2.148 188 c HN 0.563 nan 8.230 nan 0.000 0.472 189 R N 2.273 122.924 120.500 0.252 0.000 2.346 189 R HA 0.278 4.618 4.340 0.000 0.000 0.311 189 R C 0.135 176.502 176.300 0.113 0.000 0.983 189 R CA -0.353 55.888 56.100 0.235 0.000 0.880 189 R CB 1.281 31.714 30.300 0.222 0.000 1.100 189 R HN 0.736 nan 8.270 nan 0.000 0.453 190 E N 3.146 123.283 120.200 -0.104 0.000 2.558 190 E HA -0.053 4.297 4.350 0.000 0.000 0.255 190 E C -0.354 175.796 176.600 -0.750 0.000 0.968 190 E CA 0.193 56.116 56.400 -0.795 0.000 0.939 190 E CB 0.489 29.747 29.700 -0.736 0.000 0.921 190 E HN 0.360 nan 8.360 nan 0.000 0.477 191 I N 4.937 125.109 120.570 -0.662 0.000 2.441 191 I HA 0.056 4.226 4.170 0.000 0.000 0.287 191 I C -0.585 175.259 176.117 -0.456 0.000 1.049 191 I CA -0.211 60.834 61.300 -0.426 0.000 1.381 191 I CB 0.381 38.222 38.000 -0.266 0.000 1.409 191 I HN 0.440 nan 8.210 nan 0.000 0.523 192 Y N 4.534 124.795 120.300 -0.065 0.000 2.377 192 Y HA 0.346 4.897 4.550 0.000 0.000 0.339 192 Y C 0.356 176.235 175.900 -0.035 0.000 1.011 192 Y CA -0.804 57.283 58.100 -0.021 0.000 1.093 192 Y CB 1.335 39.815 38.460 0.033 0.000 1.201 192 Y HN 0.491 nan 8.280 nan 0.000 0.455 193 c N 5.544 124.195 118.600 0.084 0.000 2.595 193 c HA 0.326 4.896 4.570 0.000 0.000 0.384 193 c C -1.614 172.549 174.090 0.121 0.000 1.289 193 c CA -1.016 55.232 56.329 -0.134 0.000 2.372 193 c CB -0.087 41.978 42.510 -0.743 0.000 2.593 193 c HN 0.594 nan 8.230 nan 0.000 0.639 194 P HA 0.177 nan 4.420 nan 0.000 0.271 194 P C -0.798 176.769 177.300 0.446 0.000 1.233 194 P CA 0.038 63.298 63.100 0.267 0.000 0.789 194 P CB 0.318 32.162 31.700 0.241 0.000 0.951 195 A N 3.041 126.041 122.820 0.300 0.000 2.546 195 A HA 0.262 4.582 4.320 0.000 0.000 0.243 195 A C -1.704 175.987 177.584 0.178 0.000 1.063 195 A CA -0.812 51.377 52.037 0.252 0.000 0.757 195 A CB -1.434 17.641 19.000 0.126 0.000 0.991 195 A HN 0.436 nan 8.150 nan 0.000 0.503 196 P HA 0.189 nan 4.420 nan 0.000 0.269 196 P C -2.629 174.506 177.300 -0.273 0.000 1.209 196 P CA -0.929 61.854 63.100 -0.529 0.000 0.776 196 P CB -0.138 31.047 31.700 -0.860 0.000 0.876 197 P HA 0.130 nan 4.420 nan 0.000 0.275 197 P C -0.288 176.992 177.300 -0.034 0.000 1.227 197 P CA 0.014 63.044 63.100 -0.118 0.000 0.781 197 P CB 0.708 32.328 31.700 -0.133 0.000 0.906 198 Q N 1.737 121.521 119.800 -0.027 0.000 2.260 198 Q HA 0.515 4.855 4.340 0.000 0.000 0.238 198 Q C 0.397 176.373 176.000 -0.040 0.000 0.948 198 Q CA -0.571 55.235 55.803 0.005 0.000 0.895 198 Q CB 1.494 30.219 28.738 -0.021 0.000 1.218 198 Q HN 0.548 nan 8.270 nan 0.000 0.470 199 I N -2.303 118.240 120.570 -0.046 0.000 2.740 199 I HA 0.438 4.608 4.170 0.000 0.000 0.303 199 I C -0.694 175.347 176.117 -0.128 0.000 1.044 199 I CA -1.171 60.053 61.300 -0.126 0.000 1.064 199 I CB 2.023 39.888 38.000 -0.224 0.000 1.249 199 I HN 0.178 nan 8.210 nan 0.000 0.433 200 D N 4.596 124.908 120.400 -0.148 0.000 2.425 200 D HA 0.072 4.712 4.640 0.000 0.000 0.247 200 D C 0.209 176.343 176.300 -0.277 0.000 1.147 200 D CA 0.724 54.621 54.000 -0.172 0.000 0.879 200 D CB 0.342 41.056 40.800 -0.144 0.000 1.179 200 D HN 0.706 nan 8.370 nan 0.000 0.456 201 N N 0.832 119.330 118.700 -0.337 0.000 2.741 201 N HA -0.150 4.590 4.740 0.000 0.000 0.250 201 N C 0.207 175.455 175.510 -0.436 0.000 1.115 201 N CA 1.309 54.006 53.050 -0.587 0.000 0.724 201 N CB -1.046 36.667 38.487 -1.289 0.000 1.090 201 N HN 0.631 nan 8.380 nan 0.000 0.558 202 G N -0.517 108.146 108.800 -0.228 0.000 2.682 202 G HA2 0.774 4.734 3.960 0.000 0.000 0.290 202 G HA3 0.774 4.734 3.960 0.000 0.000 0.290 202 G C -0.623 174.251 174.900 -0.043 0.000 1.425 202 G CA -0.495 44.535 45.100 -0.117 0.000 0.807 202 G HN 0.283 nan 8.290 nan 0.000 0.482 203 I N -2.741 117.836 120.570 0.011 0.000 3.174 203 I HA 0.740 4.910 4.170 0.000 0.000 0.313 203 I C -1.125 174.992 176.117 0.000 0.000 1.155 203 I CA -1.511 59.792 61.300 0.006 0.000 0.977 203 I CB 2.376 40.365 38.000 -0.019 0.000 1.248 203 I HN 0.372 nan 8.210 nan 0.000 0.453 204 I N 2.364 122.877 120.570 -0.095 0.000 2.321 204 I HA 0.258 4.428 4.170 0.000 0.000 0.291 204 I C -0.300 175.730 176.117 -0.144 0.000 0.998 204 I CA -0.371 60.775 61.300 -0.257 0.000 1.227 204 I CB 1.426 39.246 38.000 -0.299 0.000 1.368 204 I HN 0.591 nan 8.210 nan 0.000 0.466 205 Q N 5.513 125.233 119.800 -0.133 0.000 2.286 205 Q HA 0.234 4.574 4.340 0.000 0.000 0.265 205 Q C 0.841 176.818 176.000 -0.038 0.000 1.080 205 Q CA -0.020 55.748 55.803 -0.059 0.000 0.906 205 Q CB 0.701 29.420 28.738 -0.032 0.000 1.227 205 Q HN 0.955 nan 8.270 nan 0.000 0.409 206 G N 2.902 111.688 108.800 -0.022 0.000 2.359 206 G HA2 -0.326 3.634 3.960 0.000 0.000 0.298 206 G HA3 -0.326 3.634 3.960 0.000 0.000 0.298 206 G C -0.074 174.835 174.900 0.014 0.000 1.030 206 G CA 0.418 45.514 45.100 -0.006 0.000 1.149 206 G HN 0.711 nan 8.290 nan 0.000 0.512 207 E N -0.446 119.760 120.200 0.011 0.000 2.437 207 E HA 0.388 4.738 4.350 0.000 0.000 0.263 207 E C 1.012 177.634 176.600 0.037 0.000 1.030 207 E CA -0.040 56.406 56.400 0.076 0.000 0.934 207 E CB 0.429 30.150 29.700 0.035 0.000 0.943 207 E HN 0.578 nan 8.360 nan 0.000 0.444 208 R N 1.922 122.433 120.500 0.019 0.000 2.856 208 R HA 0.155 4.495 4.340 0.000 0.000 0.258 208 R C 0.138 176.303 176.300 -0.226 0.000 1.066 208 R CA -0.546 55.412 56.100 -0.237 0.000 1.045 208 R CB 0.655 30.610 30.300 -0.574 0.000 1.178 208 R HN 0.558 nan 8.270 nan 0.000 0.499 209 D N -0.571 119.652 120.400 -0.293 0.000 2.289 209 D HA -0.014 4.626 4.640 0.000 0.000 0.207 209 D C -0.583 175.274 176.300 -0.738 0.000 0.966 209 D CA 1.134 54.871 54.000 -0.437 0.000 0.868 209 D CB 0.348 40.889 40.800 -0.433 0.000 0.943 209 D HN 0.436 nan 8.370 nan 0.000 0.514 210 H N -2.016 116.891 119.070 -0.271 0.000 3.029 210 H HA 0.332 4.888 4.556 0.000 0.000 0.358 210 H C -1.394 173.786 175.328 -0.247 0.000 1.129 210 H CA -0.747 55.137 56.048 -0.272 0.000 1.230 210 H CB 1.186 30.622 29.762 -0.544 0.000 1.827 210 H HN -0.148 nan 8.280 nan 0.000 0.530 211 Y N 0.832 121.303 120.300 0.285 0.000 2.361 211 Y HA 0.548 5.098 4.550 -0.000 0.000 0.337 211 Y C 0.671 176.736 175.900 0.274 0.000 0.965 211 Y CA -0.640 57.625 58.100 0.276 0.000 1.091 211 Y CB 2.128 40.781 38.460 0.321 0.000 1.182 211 Y HN 0.795 nan 8.280 nan 0.000 0.450 212 G N 0.884 109.872 108.800 0.312 0.000 2.753 212 G HA2 0.231 4.191 3.960 0.000 0.000 0.285 212 G HA3 0.231 4.191 3.960 0.000 0.000 0.285 212 G C -1.563 173.407 174.900 0.117 0.000 1.344 212 G CA -0.752 44.428 45.100 0.133 0.000 1.050 212 G HN 0.553 nan 8.290 nan 0.000 0.532 213 Y N 0.300 120.556 120.300 -0.072 0.000 2.811 213 Y HA 0.073 4.623 4.550 0.000 0.000 0.334 213 Y C 1.735 177.686 175.900 0.084 0.000 1.247 213 Y CA 1.079 59.174 58.100 -0.010 0.000 1.526 213 Y CB 0.288 38.720 38.460 -0.048 0.000 1.284 213 Y HN 0.759 nan 8.280 nan 0.000 0.586 214 R N 1.224 121.511 120.500 -0.353 0.000 4.000 214 R HA -0.277 4.063 4.340 0.000 0.000 0.362 214 R C -0.476 175.771 176.300 -0.089 0.000 1.183 214 R CA 1.292 57.142 56.100 -0.416 0.000 1.011 214 R CB -1.341 28.508 30.300 -0.752 0.000 1.501 214 R HN 0.775 nan 8.270 nan 0.000 0.553 215 Q N 0.703 120.574 119.800 0.120 0.000 2.235 215 Q HA 0.384 4.724 4.340 0.000 0.000 0.250 215 Q C 0.123 176.345 176.000 0.371 0.000 0.909 215 Q CA -0.100 55.842 55.803 0.232 0.000 0.910 215 Q CB 1.927 30.855 28.738 0.317 0.000 1.223 215 Q HN 0.240 nan 8.270 nan 0.000 0.432 216 S N 0.075 115.974 115.700 0.332 0.000 2.578 216 S HA 0.684 5.154 4.470 0.000 0.000 0.301 216 S C -0.602 174.135 174.600 0.228 0.000 1.091 216 S CA -0.857 57.532 58.200 0.315 0.000 1.032 216 S CB 1.855 65.180 63.200 0.207 0.000 1.064 216 S HN 0.460 nan 8.310 nan 0.000 0.508 217 V N 1.069 121.004 119.914 0.034 0.000 2.444 217 V HA 0.708 4.828 4.120 0.000 0.000 0.294 217 V C -0.660 175.281 176.094 -0.255 0.000 1.022 217 V CA -0.154 62.011 62.300 -0.226 0.000 0.850 217 V CB 1.188 32.607 31.823 -0.672 0.000 0.992 217 V HN 1.010 nan 8.190 nan 0.000 0.426 218 T N 7.038 121.469 114.554 -0.205 0.000 2.799 218 T HA 0.613 4.963 4.350 0.000 0.000 0.286 218 T C -0.839 173.705 174.700 -0.261 0.000 0.973 218 T CA 0.177 62.206 62.100 -0.119 0.000 1.035 218 T CB 0.821 69.686 68.868 -0.004 0.000 0.932 218 T HN 0.674 nan 8.240 nan 0.000 0.469 219 Y N 0.837 121.116 120.300 -0.035 0.000 2.453 219 Y HA 0.648 5.198 4.550 -0.000 0.000 0.326 219 Y C 0.364 176.232 175.900 -0.055 0.000 1.186 219 Y CA -0.953 57.103 58.100 -0.074 0.000 1.200 219 Y CB 1.488 39.873 38.460 -0.126 0.000 1.247 219 Y HN 0.767 nan 8.280 nan 0.000 0.482 220 A N 0.751 123.635 122.820 0.106 0.000 2.488 220 A HA 0.615 4.936 4.320 0.000 0.000 0.298 220 A C -1.419 176.177 177.584 0.020 0.000 1.044 220 A CA -0.681 51.385 52.037 0.050 0.000 0.693 220 A CB 0.347 19.374 19.000 0.046 0.000 1.272 220 A HN 0.804 nan 8.150 nan 0.000 0.402 221 c N 1.781 120.384 118.600 0.006 0.000 2.459 221 c HA 0.440 5.010 4.570 0.000 0.000 0.374 221 c C 0.739 174.858 174.090 0.048 0.000 1.241 221 c CA -0.577 55.754 56.329 0.004 0.000 2.352 221 c CB 0.249 42.782 42.510 0.038 0.000 2.490 221 c HN 0.896 nan 8.230 nan 0.000 0.583 222 N N 1.706 120.426 118.700 0.035 0.000 2.444 222 N HA 0.087 4.827 4.740 0.000 0.000 0.255 222 N C -0.015 175.649 175.510 0.258 0.000 1.255 222 N CA -0.019 53.097 53.050 0.109 0.000 0.933 222 N CB 0.380 38.891 38.487 0.040 0.000 1.143 222 N HN 0.569 nan 8.380 nan 0.000 0.453 223 K N 0.675 121.182 120.400 0.177 0.000 2.466 223 K HA 0.049 4.369 4.320 0.000 0.000 0.278 223 K C 0.595 177.276 176.600 0.134 0.000 1.048 223 K CA 0.896 57.261 56.287 0.131 0.000 1.088 223 K CB -0.387 32.159 32.500 0.076 0.000 0.884 223 K HN 0.778 nan 8.250 nan 0.000 0.478 224 G N 3.643 112.460 108.800 0.030 0.000 2.163 224 G HA2 -0.208 3.753 3.960 0.000 0.000 0.213 224 G HA3 -0.208 3.753 3.960 0.000 0.000 0.213 224 G C -0.505 174.118 174.900 -0.461 0.000 0.991 224 G CA -0.333 44.649 45.100 -0.197 0.000 0.653 224 G HN 0.516 nan 8.290 nan 0.000 0.518 225 F N 0.790 120.734 119.950 -0.010 0.000 2.563 225 F HA 0.688 5.215 4.527 0.000 0.000 0.316 225 F C 0.445 176.235 175.800 -0.018 0.000 1.076 225 F CA -0.666 57.324 58.000 -0.017 0.000 0.921 225 F CB 2.335 41.321 39.000 -0.024 0.000 1.209 225 F HN -0.058 nan 8.300 nan 0.000 0.462 226 T N 3.332 117.971 114.554 0.141 0.000 2.794 226 T HA 0.382 4.732 4.350 0.000 0.000 0.280 226 T C -0.277 174.453 174.700 0.051 0.000 0.987 226 T CA -0.560 61.585 62.100 0.075 0.000 0.993 226 T CB 1.153 70.045 68.868 0.040 0.000 0.939 226 T HN 0.575 nan 8.240 nan 0.000 0.449 227 M N 4.640 124.242 119.600 0.003 0.000 2.200 227 M HA 0.364 4.844 4.480 0.000 0.000 0.355 227 M C -1.228 175.037 176.300 -0.059 0.000 1.283 227 M CA -0.154 55.094 55.300 -0.087 0.000 1.124 227 M CB 0.177 32.613 32.600 -0.273 0.000 1.625 227 M HN 0.372 nan 8.290 nan 0.000 0.463 228 I N 5.458 125.985 120.570 -0.073 0.000 2.420 228 I HA 0.691 4.861 4.170 0.000 0.000 0.282 228 I C 0.397 176.475 176.117 -0.064 0.000 1.019 228 I CA -0.123 61.151 61.300 -0.042 0.000 1.130 228 I CB -0.055 37.928 38.000 -0.028 0.000 1.262 228 I HN 0.957 nan 8.210 nan 0.000 0.454 229 G N 6.076 114.858 108.800 -0.029 0.000 2.343 229 G HA2 -0.063 3.897 3.960 0.000 0.000 0.562 229 G HA3 -0.063 3.897 3.960 0.000 0.000 0.562 229 G C -0.834 174.079 174.900 0.022 0.000 1.269 229 G CA -0.982 44.103 45.100 -0.024 0.000 1.011 229 G HN 0.427 nan 8.290 nan 0.000 0.498 230 E N -0.278 119.943 120.200 0.034 0.000 2.414 230 E HA 0.196 4.546 4.350 0.000 0.000 0.263 230 E C 0.904 177.579 176.600 0.124 0.000 1.000 230 E CA -0.016 56.450 56.400 0.110 0.000 0.914 230 E CB 0.791 30.544 29.700 0.089 0.000 0.948 230 E HN 0.549 nan 8.360 nan 0.000 0.444 231 H N 0.468 119.571 119.070 0.053 0.000 2.428 231 H HA -0.038 4.518 4.556 -0.000 0.000 0.296 231 H C 0.733 176.165 175.328 0.173 0.000 1.062 231 H CA 1.144 57.246 56.048 0.091 0.000 1.350 231 H CB 0.362 30.166 29.762 0.069 0.000 1.403 231 H HN 0.411 nan 8.280 nan 0.000 0.533 232 S N -0.014 115.845 115.700 0.266 0.000 2.569 232 S HA 0.598 5.068 4.470 0.000 0.000 0.280 232 S C -0.465 174.261 174.600 0.210 0.000 1.111 232 S CA -1.019 57.317 58.200 0.225 0.000 0.887 232 S CB 2.031 65.323 63.200 0.153 0.000 1.095 232 S HN 0.282 nan 8.310 nan 0.000 0.476 233 I N -0.648 120.044 120.570 0.202 0.000 3.002 233 I HA 0.852 5.022 4.170 0.000 0.000 0.310 233 I C -1.298 175.051 176.117 0.387 0.000 1.087 233 I CA -1.506 59.939 61.300 0.242 0.000 1.017 233 I CB 2.017 40.123 38.000 0.177 0.000 1.226 233 I HN 0.941 nan 8.210 nan 0.000 0.443 234 Y N 2.472 122.977 120.300 0.342 0.000 2.512 234 Y HA 0.601 5.151 4.550 -0.000 0.000 0.348 234 Y C -0.780 175.227 175.900 0.178 0.000 0.990 234 Y CA -1.291 56.989 58.100 0.299 0.000 1.033 234 Y CB 1.444 39.970 38.460 0.110 0.000 1.259 234 Y HN 0.904 nan 8.280 nan 0.000 0.461 235 c N 5.833 124.420 118.600 -0.023 0.000 2.610 235 c HA 0.451 5.021 4.570 0.000 0.000 0.382 235 c C 0.796 174.723 174.090 -0.272 0.000 1.287 235 c CA 0.503 56.508 56.329 -0.540 0.000 1.640 235 c CB -2.066 40.134 42.510 -0.517 0.000 2.335 235 c HN 0.930 nan 8.230 nan 0.000 0.577 236 T N 3.045 117.323 114.554 -0.461 0.000 2.881 236 T HA 0.605 4.955 4.350 0.000 0.000 0.278 236 T C -0.459 174.233 174.700 -0.014 0.000 0.982 236 T CA -0.688 61.325 62.100 -0.145 0.000 0.989 236 T CB 1.392 70.097 68.868 -0.270 0.000 1.058 236 T HN 0.436 nan 8.240 nan 0.000 0.529 237 V N 2.886 122.850 119.914 0.084 0.000 2.325 237 V HA 0.360 4.480 4.120 0.000 0.000 0.280 237 V C -0.071 175.989 176.094 -0.056 0.000 1.016 237 V CA -0.960 61.314 62.300 -0.042 0.000 0.818 237 V CB 0.880 32.615 31.823 -0.147 0.000 1.019 237 V HN 0.923 nan 8.190 nan 0.000 0.434 238 N N 5.060 123.723 118.700 -0.063 0.000 2.719 238 N HA 0.126 4.866 4.740 0.000 0.000 0.243 238 N C 0.129 175.606 175.510 -0.055 0.000 1.104 238 N CA -0.167 52.854 53.050 -0.049 0.000 0.981 238 N CB 0.179 38.643 38.487 -0.039 0.000 1.290 238 N HN 0.563 nan 8.380 nan 0.000 0.513 239 N N 1.662 120.324 118.700 -0.064 0.000 1.920 239 N HA -0.180 4.560 4.740 0.000 0.000 0.307 239 N C -0.333 175.139 175.510 -0.064 0.000 1.305 239 N CA 0.842 53.847 53.050 -0.074 0.000 0.800 239 N CB 0.388 38.828 38.487 -0.077 0.000 1.035 239 N HN 0.435 nan 8.380 nan 0.000 0.498 240 D N 1.789 122.143 120.400 -0.077 0.000 3.179 240 D HA 0.144 4.784 4.640 0.000 0.000 0.267 240 D C -0.148 176.099 176.300 -0.089 0.000 1.348 240 D CA -0.044 53.895 54.000 -0.102 0.000 0.897 240 D CB -0.042 40.677 40.800 -0.135 0.000 1.062 240 D HN 0.471 nan 8.370 nan 0.000 0.494 241 E N -1.005 119.151 120.200 -0.074 0.000 2.221 241 E HA 0.657 5.007 4.350 0.000 0.000 0.268 241 E C 0.020 176.571 176.600 -0.082 0.000 0.933 241 E CA -1.017 55.348 56.400 -0.060 0.000 0.809 241 E CB 1.474 31.151 29.700 -0.037 0.000 1.190 241 E HN 0.218 nan 8.360 nan 0.000 0.406 242 G N 2.124 110.873 108.800 -0.085 0.000 2.353 242 G HA2 0.312 4.272 3.960 0.000 0.000 0.284 242 G HA3 0.312 4.272 3.960 0.000 0.000 0.284 242 G C -0.829 173.958 174.900 -0.189 0.000 1.172 242 G CA -0.042 44.971 45.100 -0.145 0.000 0.854 242 G HN 0.474 nan 8.290 nan 0.000 0.485 243 E N 1.662 121.694 120.200 -0.279 0.000 2.343 243 E HA 0.265 4.615 4.350 0.000 0.000 0.278 243 E C -1.226 175.132 176.600 -0.405 0.000 0.910 243 E CA -0.949 55.299 56.400 -0.254 0.000 0.757 243 E CB 1.794 31.427 29.700 -0.113 0.000 1.218 243 E HN 0.484 nan 8.360 nan 0.000 0.435 244 W N 2.126 123.377 121.300 -0.081 0.000 2.202 244 W HA 0.085 4.746 4.660 0.000 0.000 0.332 244 W C 1.834 178.248 176.519 -0.174 0.000 1.263 244 W CA 0.088 57.355 57.345 -0.130 0.000 1.223 244 W CB 1.218 30.630 29.460 -0.080 0.000 1.128 244 W HN 0.650 nan 8.180 nan 0.000 0.573 245 S N 1.349 117.035 115.700 -0.022 0.000 2.400 245 S HA 0.149 4.619 4.470 0.000 0.000 0.232 245 S C 0.799 175.405 174.600 0.010 0.000 1.025 245 S CA 0.791 58.915 58.200 -0.126 0.000 0.993 245 S CB -0.374 62.702 63.200 -0.207 0.000 0.808 245 S HN 0.765 nan 8.310 nan 0.000 0.478 246 G N 0.684 109.529 108.800 0.075 0.000 2.441 246 G HA2 0.499 4.459 3.960 0.000 0.000 0.294 246 G HA3 0.499 4.459 3.960 0.000 0.000 0.294 246 G C -3.425 171.494 174.900 0.033 0.000 1.393 246 G CA -0.901 44.228 45.100 0.048 0.000 0.796 246 G HN 0.111 nan 8.290 nan 0.000 0.494 247 P HA 0.307 nan 4.420 nan 0.000 0.269 247 P C -2.506 174.713 177.300 -0.135 0.000 1.215 247 P CA -0.726 62.334 63.100 -0.067 0.000 0.780 247 P CB 0.456 32.117 31.700 -0.065 0.000 0.898 248 P HA 0.265 nan 4.420 nan 0.000 0.276 248 P C -2.293 174.739 177.300 -0.446 0.000 1.244 248 P CA -1.640 61.147 63.100 -0.523 0.000 0.801 248 P CB -0.768 30.461 31.700 -0.786 0.000 1.006 249 P HA 0.095 nan 4.420 nan 0.000 0.274 249 P C -0.411 176.704 177.300 -0.307 0.000 1.264 249 P CA 0.160 63.068 63.100 -0.320 0.000 0.795 249 P CB 0.735 32.247 31.700 -0.312 0.000 1.064 250 E N -1.062 119.016 120.200 -0.202 0.000 2.299 250 E HA 0.446 4.796 4.350 0.000 0.000 0.265 250 E C -1.559 174.967 176.600 -0.123 0.000 0.911 250 E CA -0.848 55.456 56.400 -0.161 0.000 0.789 250 E CB 1.481 31.117 29.700 -0.107 0.000 1.246 250 E HN 0.335 nan 8.360 nan 0.000 0.427 251 c N 2.709 121.248 118.600 -0.102 0.000 2.301 251 c HA 0.488 5.058 4.570 0.000 0.000 0.323 251 c C -0.099 174.052 174.090 0.102 0.000 1.265 251 c CA -0.657 55.652 56.329 -0.032 0.000 1.503 251 c CB 0.019 42.443 42.510 -0.144 0.000 2.195 251 c HN 0.645 nan 8.230 nan 0.000 0.477 252 R N 2.085 122.686 120.500 0.168 0.000 2.265 252 R HA 0.515 4.855 4.340 0.000 0.000 0.319 252 R C 0.388 176.838 176.300 0.250 0.000 1.006 252 R CA -0.065 56.145 56.100 0.183 0.000 0.880 252 R CB 0.866 31.209 30.300 0.072 0.000 1.077 252 R HN 0.963 nan 8.270 nan 0.000 0.454 253 G N 3.544 112.484 108.800 0.233 0.000 2.378 253 G HA2 0.287 4.247 3.960 0.000 0.000 0.255 253 G HA3 0.287 4.247 3.960 0.000 0.000 0.255 253 G C -0.086 174.691 174.900 -0.206 0.000 1.270 253 G CA -0.541 44.424 45.100 -0.224 0.000 0.876 253 G HN 0.763 nan 8.290 nan 0.000 0.521 254 C N 0.000 119.113 119.300 -0.312 0.000 2.653 254 C HA 0.000 4.460 4.460 0.000 0.000 0.325 254 C CA 0.000 58.912 59.018 -0.177 0.000 1.963 254 C CB 0.000 27.654 27.740 -0.143 0.000 2.134 254 C HN 0.000 nan 8.230 nan 0.000 0.568