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 1ok2_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 0.000 175.959 176.000 -0.069 0.000 1.003 2 Q CA 0.000 55.772 55.803 -0.051 0.000 1.022 2 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 3 D N 1.927 122.296 120.400 -0.053 0.000 2.264 3 D HA 0.382 5.022 4.640 0.000 0.000 0.250 3 D C -0.222 176.042 176.300 -0.059 0.000 1.113 3 D CA -0.119 53.852 54.000 -0.047 0.000 0.871 3 D CB 1.210 41.998 40.800 -0.019 0.000 1.167 3 D HN 0.185 nan 8.370 nan 0.000 0.447 4 c N 2.167 120.688 118.600 -0.132 0.000 2.656 4 c HA 0.598 5.168 4.570 0.000 0.000 0.391 4 c C 1.550 175.755 174.090 0.191 0.000 1.300 4 c CA -0.417 55.795 56.329 -0.194 0.000 2.302 4 c CB 0.536 42.484 42.510 -0.936 0.000 2.655 4 c HN 0.696 nan 8.230 nan 0.000 0.656 5 G N 0.561 109.541 108.800 0.299 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 -0.355 174.964 174.900 0.698 0.000 1.434 5 G CA -0.754 44.589 45.100 0.406 0.000 1.057 5 G HN 0.736 nan 8.290 nan 0.000 0.570 6 L N 2.379 123.885 121.223 0.471 0.000 2.514 6 L HA 0.153 4.493 4.340 0.000 0.000 0.280 6 L C -1.510 175.438 176.870 0.130 0.000 1.223 6 L CA -1.112 53.931 54.840 0.338 0.000 0.864 6 L CB 0.384 42.551 42.059 0.180 0.000 1.118 6 L HN 0.317 nan 8.230 nan 0.000 0.494 7 P HA 0.240 nan 4.420 nan 0.000 0.274 7 P C -2.543 174.518 177.300 -0.399 0.000 1.256 7 P CA -1.464 60.999 63.100 -1.063 0.000 0.795 7 P CB -0.381 30.551 31.700 -1.280 0.000 1.038 8 P HA 0.074 nan 4.420 nan 0.000 0.268 8 P C -0.400 176.889 177.300 -0.020 0.000 1.208 8 P CA 0.331 63.371 63.100 -0.100 0.000 0.777 8 P CB 0.039 31.681 31.700 -0.097 0.000 0.875 9 D N 1.761 122.150 120.400 -0.019 0.000 2.316 9 D HA 0.169 4.809 4.640 0.000 0.000 0.245 9 D C -0.939 175.327 176.300 -0.056 0.000 1.171 9 D CA -0.028 53.971 54.000 -0.002 0.000 0.856 9 D CB 0.206 41.000 40.800 -0.011 0.000 1.090 9 D HN -0.110 nan 8.370 nan 0.000 0.476 10 V N 6.392 126.263 119.914 -0.072 0.000 2.398 10 V HA 0.361 4.481 4.120 0.000 0.000 0.286 10 V C -1.956 174.036 176.094 -0.169 0.000 1.026 10 V CA -1.807 60.381 62.300 -0.186 0.000 0.868 10 V CB 1.595 33.186 31.823 -0.387 0.000 0.982 10 V HN 0.572 nan 8.190 nan 0.000 0.443 11 P HA 0.171 nan 4.420 nan 0.000 0.267 11 P C 0.297 177.374 177.300 -0.372 0.000 1.209 11 P CA 0.369 63.338 63.100 -0.219 0.000 0.763 11 P CB 0.145 31.738 31.700 -0.178 0.000 0.816 12 N N -0.583 117.871 118.700 -0.409 0.000 2.800 12 N HA -0.188 4.552 4.740 0.000 0.000 0.250 12 N C -0.208 174.968 175.510 -0.558 0.000 1.078 12 N CA 1.555 54.189 53.050 -0.694 0.000 0.804 12 N CB -1.576 36.052 38.487 -1.431 0.000 1.135 12 N HN 0.569 nan 8.380 nan 0.000 0.565 13 A N -0.334 122.298 122.820 -0.313 0.000 2.498 13 A HA 0.763 5.083 4.320 0.000 0.000 0.298 13 A C -0.763 176.857 177.584 0.060 0.000 1.075 13 A CA -0.518 51.441 52.037 -0.128 0.000 0.714 13 A CB 2.044 20.970 19.000 -0.123 0.000 1.299 13 A HN -0.020 nan 8.150 nan 0.000 0.407 14 Q N 1.258 121.121 119.800 0.105 0.000 2.337 14 Q HA 0.526 4.866 4.340 0.000 0.000 0.270 14 Q C -2.781 173.176 176.000 -0.071 0.000 1.043 14 Q CA -1.832 53.994 55.803 0.039 0.000 0.794 14 Q CB 2.717 31.451 28.738 -0.008 0.000 1.281 14 Q HN 0.592 nan 8.270 nan 0.000 0.446 15 P HA 0.317 nan 4.420 nan 0.000 0.284 15 P C -1.207 175.895 177.300 -0.330 0.000 1.258 15 P CA -0.519 62.166 63.100 -0.692 0.000 0.824 15 P CB 1.015 32.102 31.700 -1.021 0.000 1.038 16 A N 3.521 126.173 122.820 -0.281 0.000 2.316 16 A HA 0.352 4.672 4.320 0.000 0.000 0.311 16 A C 1.080 178.606 177.584 -0.096 0.000 1.339 16 A CA -0.497 51.460 52.037 -0.133 0.000 0.960 16 A CB -0.628 18.321 19.000 -0.084 0.000 1.152 16 A HN 0.544 nan 8.150 nan 0.000 0.547 17 L N 0.950 122.163 121.223 -0.017 0.000 2.463 17 L HA 0.210 4.551 4.340 0.000 0.000 0.219 17 L C 0.582 177.550 176.870 0.163 0.000 1.088 17 L CA 0.201 55.124 54.840 0.139 0.000 0.849 17 L CB -0.313 41.864 42.059 0.197 0.000 1.012 17 L HN 0.843 nan 8.230 nan 0.000 0.468 18 E N 0.332 120.575 120.200 0.072 0.000 2.513 18 E HA -0.230 4.120 4.350 0.000 0.000 0.257 18 E C 0.995 177.615 176.600 0.033 0.000 1.098 18 E CA 0.227 56.657 56.400 0.050 0.000 0.752 18 E CB -1.397 28.338 29.700 0.059 0.000 1.324 18 E HN 0.678 nan 8.360 nan 0.000 0.403 19 G N 0.052 108.870 108.800 0.030 0.000 2.166 19 G HA2 -0.394 3.566 3.960 0.000 0.000 0.260 19 G HA3 -0.394 3.566 3.960 0.000 0.000 0.260 19 G C 0.247 175.134 174.900 -0.021 0.000 0.986 19 G CA 0.917 46.022 45.100 0.008 0.000 0.683 19 G HN 0.306 nan 8.290 nan 0.000 0.527 20 R N -0.704 119.777 120.500 -0.033 0.000 2.536 20 R HA 0.610 4.950 4.340 0.000 0.000 0.279 20 R C 1.467 177.613 176.300 -0.257 0.000 1.001 20 R CA 0.202 56.176 56.100 -0.210 0.000 1.027 20 R CB 0.824 30.892 30.300 -0.387 0.000 1.096 20 R HN 0.308 nan 8.270 nan 0.000 0.502 21 T N -3.628 110.715 114.554 -0.352 0.000 2.975 21 T HA 0.117 4.467 4.350 0.000 0.000 0.261 21 T C 0.485 175.012 174.700 -0.288 0.000 0.984 21 T CA -0.289 61.700 62.100 -0.186 0.000 0.911 21 T CB 0.590 69.429 68.868 -0.049 0.000 1.127 21 T HN 0.310 nan 8.240 nan 0.000 0.514 22 S N 0.382 115.709 115.700 -0.621 0.000 2.521 22 S HA 0.772 5.242 4.470 0.000 0.000 0.295 22 S C -1.888 172.296 174.600 -0.692 0.000 1.098 22 S CA -0.818 57.144 58.200 -0.398 0.000 0.999 22 S CB 0.749 63.845 63.200 -0.174 0.000 1.034 22 S HN 0.315 nan 8.310 nan 0.000 0.483 23 F N 3.997 123.993 119.950 0.077 0.000 2.556 23 F HA 0.540 5.067 4.527 0.000 0.000 0.314 23 F C -2.291 173.482 175.800 -0.044 0.000 1.106 23 F CA -2.006 56.033 58.000 0.064 0.000 0.911 23 F CB 2.108 41.239 39.000 0.219 0.000 1.190 23 F HN 0.326 nan 8.300 nan 0.000 0.448 24 P HA 0.058 nan 4.420 nan 0.000 0.277 24 P C -0.345 176.940 177.300 -0.024 0.000 1.240 24 P CA -0.338 62.774 63.100 0.020 0.000 0.798 24 P CB 0.972 32.685 31.700 0.022 0.000 0.979 25 E N 1.328 121.489 120.200 -0.066 0.000 2.534 25 E HA -0.167 4.183 4.350 0.000 0.000 0.264 25 E C 0.142 176.710 176.600 -0.054 0.000 0.981 25 E CA 1.140 57.484 56.400 -0.094 0.000 0.948 25 E CB -0.051 29.604 29.700 -0.074 0.000 0.934 25 E HN 0.470 nan 8.360 nan 0.000 0.459 26 D N 1.245 121.609 120.400 -0.061 0.000 2.946 26 D HA -0.145 4.495 4.640 0.000 0.000 0.202 26 D C -0.463 175.851 176.300 0.023 0.000 1.068 26 D CA 1.075 55.066 54.000 -0.016 0.000 1.011 26 D CB -1.231 39.565 40.800 -0.008 0.000 1.105 26 D HN 0.375 nan 8.370 nan 0.000 0.425 27 T N 0.852 115.428 114.554 0.036 0.000 2.888 27 T HA 0.314 4.665 4.350 0.000 0.000 0.301 27 T C 0.508 175.310 174.700 0.170 0.000 1.001 27 T CA -0.083 62.088 62.100 0.119 0.000 1.147 27 T CB 1.717 70.710 68.868 0.210 0.000 0.931 27 T HN -0.132 nan 8.240 nan 0.000 0.541 28 V N 5.939 125.930 119.914 0.129 0.000 2.357 28 V HA 0.434 4.554 4.120 0.000 0.000 0.284 28 V C 0.051 176.174 176.094 0.048 0.000 1.018 28 V CA -0.660 61.704 62.300 0.106 0.000 0.841 28 V CB 1.140 32.996 31.823 0.055 0.000 0.991 28 V HN 0.751 nan 8.190 nan 0.000 0.437 29 I N 4.181 124.747 120.570 -0.007 0.000 2.354 29 I HA 0.403 4.573 4.170 0.000 0.000 0.292 29 I C 0.322 176.347 176.117 -0.153 0.000 0.989 29 I CA -0.009 61.186 61.300 -0.175 0.000 1.188 29 I CB 2.020 39.743 38.000 -0.462 0.000 1.342 29 I HN 0.521 nan 8.210 nan 0.000 0.457 30 T N 5.199 119.664 114.554 -0.147 0.000 2.867 30 T HA 0.473 4.823 4.350 0.000 0.000 0.282 30 T C -0.693 173.940 174.700 -0.112 0.000 1.000 30 T CA -0.327 61.732 62.100 -0.068 0.000 1.042 30 T CB 0.685 69.526 68.868 -0.045 0.000 0.973 30 T HN 0.183 nan 8.240 nan 0.000 0.465 31 Y N 1.134 121.399 120.300 -0.058 0.000 2.420 31 Y HA 0.481 5.031 4.550 0.000 0.000 0.334 31 Y C 0.828 176.830 175.900 0.170 0.000 1.094 31 Y CA -0.976 57.167 58.100 0.072 0.000 1.126 31 Y CB 1.378 39.970 38.460 0.220 0.000 1.217 31 Y HN 0.191 nan 8.280 nan 0.000 0.462 32 K N 2.105 122.662 120.400 0.261 0.000 2.292 32 K HA 0.384 4.705 4.320 0.000 0.000 0.257 32 K C -1.025 175.659 176.600 0.141 0.000 0.940 32 K CA -0.617 55.786 56.287 0.194 0.000 0.811 32 K CB 1.617 34.173 32.500 0.094 0.000 1.120 32 K HN 0.724 nan 8.250 nan 0.000 0.428 33 c N 2.401 121.066 118.600 0.109 0.000 2.679 33 c HA 0.040 4.610 4.570 0.000 0.000 0.417 33 c C 1.131 175.229 174.090 0.012 0.000 1.302 33 c CA -0.250 56.056 56.329 -0.039 0.000 1.973 33 c CB -0.522 41.995 42.510 0.010 0.000 2.715 33 c HN 0.691 nan 8.230 nan 0.000 0.628 34 E N 0.442 120.611 120.200 -0.052 0.000 2.351 34 E HA 0.136 4.486 4.350 0.000 0.000 0.255 34 E C 0.001 176.717 176.600 0.193 0.000 1.188 34 E CA -0.441 55.981 56.400 0.037 0.000 0.940 34 E CB 0.433 30.109 29.700 -0.039 0.000 1.094 34 E HN 0.633 nan 8.360 nan 0.000 0.474 35 E N 0.149 120.444 120.200 0.159 0.000 2.568 35 E HA -0.127 4.223 4.350 0.000 0.000 0.262 35 E C -0.270 176.444 176.600 0.191 0.000 0.961 35 E CA 0.824 57.312 56.400 0.147 0.000 0.945 35 E CB 0.228 29.984 29.700 0.093 0.000 0.924 35 E HN 0.543 nan 8.360 nan 0.000 0.467 36 S N 0.578 116.331 115.700 0.088 0.000 2.319 36 S HA -0.215 4.255 4.470 0.000 0.000 0.253 36 S C -0.309 174.187 174.600 -0.173 0.000 1.235 36 S CA 0.907 59.068 58.200 -0.065 0.000 1.388 36 S CB -1.062 62.038 63.200 -0.167 0.000 1.723 36 S HN 0.517 nan 8.310 nan 0.000 0.611 37 F N 1.022 120.972 119.950 -0.000 0.000 2.458 37 F HA 0.688 5.215 4.527 0.000 0.000 0.330 37 F C 0.295 176.114 175.800 0.031 0.000 1.082 37 F CA -0.686 57.312 58.000 -0.003 0.000 0.995 37 F CB 1.531 40.498 39.000 -0.055 0.000 1.170 37 F HN -0.078 nan 8.300 nan 0.000 0.478 38 V N 2.613 122.683 119.914 0.260 0.000 2.638 38 V HA 0.286 4.406 4.120 0.000 0.000 0.306 38 V C -0.500 175.703 176.094 0.182 0.000 1.052 38 V CA -1.482 60.956 62.300 0.230 0.000 0.885 38 V CB 1.865 33.865 31.823 0.295 0.000 0.999 38 V HN 0.697 nan 8.190 nan 0.000 0.424 39 K N 4.478 124.945 120.400 0.111 0.000 2.485 39 K HA 0.262 4.582 4.320 0.000 0.000 0.277 39 K C -0.563 175.901 176.600 -0.226 0.000 0.990 39 K CA 0.042 56.388 56.287 0.098 0.000 0.994 39 K CB 0.756 33.400 32.500 0.240 0.000 0.906 39 K HN 0.581 nan 8.250 nan 0.000 0.488 40 I N 4.167 124.616 120.570 -0.202 0.000 2.379 40 I HA 0.098 4.268 4.170 0.000 0.000 0.290 40 I C -1.971 173.953 176.117 -0.321 0.000 1.063 40 I CA -2.518 58.497 61.300 -0.475 0.000 1.351 40 I CB 0.777 38.674 38.000 -0.173 0.000 1.410 40 I HN 0.467 nan 8.210 nan 0.000 0.505 41 P HA 0.001 nan 4.420 nan 0.000 0.261 41 P C 0.793 178.023 177.300 -0.117 0.000 1.173 41 P CA 0.587 63.566 63.100 -0.203 0.000 0.760 41 P CB 0.471 32.075 31.700 -0.159 0.000 0.783 42 G N 1.044 109.792 108.800 -0.087 0.000 2.136 42 G HA2 -0.205 3.755 3.960 0.000 0.000 0.242 42 G HA3 -0.205 3.755 3.960 0.000 0.000 0.242 42 G C -0.067 174.796 174.900 -0.061 0.000 0.989 42 G CA -0.316 44.747 45.100 -0.062 0.000 0.682 42 G HN 0.561 nan 8.290 nan 0.000 0.522 43 E N -0.168 119.987 120.200 -0.075 0.000 2.244 43 E HA 0.412 4.762 4.350 0.000 0.000 0.266 43 E C -0.077 176.437 176.600 -0.144 0.000 0.914 43 E CA -0.927 55.431 56.400 -0.069 0.000 0.794 43 E CB 1.477 31.173 29.700 -0.007 0.000 1.210 43 E HN 0.233 nan 8.360 nan 0.000 0.414 44 K N 1.522 121.823 120.400 -0.165 0.000 2.368 44 K HA 0.012 4.332 4.320 0.000 0.000 0.282 44 K C 0.045 176.312 176.600 -0.555 0.000 1.035 44 K CA 0.187 56.321 56.287 -0.255 0.000 0.973 44 K CB 0.378 32.777 32.500 -0.170 0.000 0.957 44 K HN 0.415 nan 8.250 nan 0.000 0.474 45 D N -0.279 119.734 120.400 -0.645 0.000 2.513 45 D HA 0.010 4.651 4.640 0.000 0.000 0.222 45 D C -0.482 175.542 176.300 -0.459 0.000 1.210 45 D CA -0.367 52.958 54.000 -1.126 0.000 0.825 45 D CB 0.378 40.580 40.800 -0.996 0.000 1.037 45 D HN 0.261 nan 8.370 nan 0.000 0.506 46 S N -0.725 114.828 115.700 -0.244 0.000 2.588 46 S HA 0.775 5.245 4.470 0.000 0.000 0.275 46 S C -0.416 174.177 174.600 -0.013 0.000 1.130 46 S CA -0.672 57.505 58.200 -0.039 0.000 0.855 46 S CB 2.043 65.216 63.200 -0.044 0.000 1.116 46 S HN 0.374 nan 8.310 nan 0.000 0.472 47 V N -1.145 118.806 119.914 0.061 0.000 3.046 47 V HA 0.924 5.044 4.120 0.000 0.000 0.316 47 V C -0.749 175.470 176.094 0.208 0.000 1.104 47 V CA -0.987 61.376 62.300 0.106 0.000 1.006 47 V CB 1.382 33.252 31.823 0.078 0.000 1.058 47 V HN 1.126 nan 8.190 nan 0.000 0.440 48 I N 2.063 122.808 120.570 0.292 0.000 2.533 48 I HA 0.644 4.814 4.170 0.000 0.000 0.290 48 I C -0.291 175.959 176.117 0.222 0.000 1.056 48 I CA -0.350 61.109 61.300 0.266 0.000 1.057 48 I CB 1.476 39.541 38.000 0.108 0.000 1.240 48 I HN 1.112 nan 8.210 nan 0.000 0.423 49 c N 8.573 127.146 118.600 -0.046 0.000 2.624 49 c HA 0.541 5.112 4.570 0.000 0.000 0.397 49 c C 0.161 174.093 174.090 -0.263 0.000 1.331 49 c CA -0.452 55.538 56.329 -0.566 0.000 1.716 49 c CB -1.947 40.035 42.510 -0.880 0.000 2.452 49 c HN 0.740 nan 8.230 nan 0.000 0.586 50 L N 5.575 126.667 121.223 -0.219 0.000 2.491 50 L HA 0.568 4.909 4.340 0.000 0.000 0.264 50 L C 0.426 177.218 176.870 -0.129 0.000 1.053 50 L CA -0.980 53.788 54.840 -0.121 0.000 0.858 50 L CB 0.328 42.351 42.059 -0.061 0.000 1.519 50 L HN 0.451 nan 8.230 nan 0.000 0.508 51 K N 0.459 120.810 120.400 -0.081 0.000 2.355 51 K HA 0.313 4.633 4.320 0.000 0.000 0.270 51 K C 0.686 177.245 176.600 -0.069 0.000 1.003 51 K CA 0.527 56.772 56.287 -0.070 0.000 0.957 51 K CB 0.149 32.622 32.500 -0.046 0.000 0.939 51 K HN 0.868 nan 8.250 nan 0.000 0.482 52 G N 0.846 109.608 108.800 -0.064 0.000 2.137 52 G HA2 -0.336 3.624 3.960 0.000 0.000 0.237 52 G HA3 -0.336 3.624 3.960 0.000 0.000 0.237 52 G C 0.215 175.072 174.900 -0.072 0.000 1.002 52 G CA 0.434 45.502 45.100 -0.053 0.000 0.702 52 G HN 0.852 nan 8.290 nan 0.000 0.515 53 S N -1.769 113.865 115.700 -0.110 0.000 3.549 53 S HA -0.267 4.203 4.470 0.000 0.000 0.366 53 S C 0.283 174.775 174.600 -0.181 0.000 1.012 53 S CA 2.325 60.432 58.200 -0.156 0.000 1.141 53 S CB -1.049 62.098 63.200 -0.090 0.000 0.910 53 S HN 1.502 nan 8.310 nan 0.000 0.471 54 Q N -0.047 119.636 119.800 -0.195 0.000 2.353 54 Q HA 0.565 4.905 4.340 0.000 0.000 0.268 54 Q C -0.874 175.035 176.000 -0.152 0.000 1.045 54 Q CA -0.885 54.848 55.803 -0.117 0.000 0.811 54 Q CB 0.950 29.667 28.738 -0.034 0.000 1.305 54 Q HN 0.600 nan 8.270 nan 0.000 0.447 55 W N 1.677 122.978 121.300 0.002 0.000 2.313 55 W HA 0.254 4.914 4.660 0.000 0.000 0.328 55 W C 0.723 177.236 176.519 -0.010 0.000 1.197 55 W CA -0.468 56.872 57.345 -0.008 0.000 1.235 55 W CB 1.188 30.642 29.460 -0.010 0.000 1.158 55 W HN 0.562 nan 8.180 nan 0.000 0.578 56 S N 1.464 117.326 115.700 0.270 0.000 2.585 56 S HA 0.105 4.575 4.470 0.000 0.000 0.273 56 S C -0.063 174.602 174.600 0.108 0.000 1.339 56 S CA -0.919 57.364 58.200 0.139 0.000 1.028 56 S CB 0.705 63.964 63.200 0.099 0.000 0.906 56 S HN 0.397 nan 8.310 nan 0.000 0.528 57 D N 0.797 121.229 120.400 0.054 0.000 2.399 57 D HA 0.337 4.977 4.640 0.000 0.000 0.241 57 D C -0.230 176.059 176.300 -0.019 0.000 1.133 57 D CA 0.359 54.370 54.000 0.018 0.000 0.890 57 D CB 0.818 41.623 40.800 0.009 0.000 1.201 57 D HN 0.636 nan 8.370 nan 0.000 0.432 58 I N 0.728 121.266 120.570 -0.054 0.000 2.692 58 I HA 0.163 4.333 4.170 0.000 0.000 0.293 58 I C -1.208 174.858 176.117 -0.084 0.000 1.200 58 I CA -0.570 60.670 61.300 -0.099 0.000 1.036 58 I CB 1.985 39.867 38.000 -0.196 0.000 1.258 58 I HN 0.097 nan 8.210 nan 0.000 0.421 59 E N 4.655 124.827 120.200 -0.047 0.000 2.222 59 E HA 0.370 4.721 4.350 0.000 0.000 0.267 59 E C -1.113 175.504 176.600 0.029 0.000 0.963 59 E CA -0.635 55.753 56.400 -0.020 0.000 0.837 59 E CB 1.181 30.876 29.700 -0.008 0.000 1.183 59 E HN 0.444 nan 8.360 nan 0.000 0.403 60 E N 1.350 121.539 120.200 -0.019 0.000 2.529 60 E HA -0.028 4.322 4.350 0.000 0.000 0.259 60 E C -0.104 176.507 176.600 0.019 0.000 0.966 60 E CA 0.470 56.829 56.400 -0.069 0.000 0.937 60 E CB 0.096 29.732 29.700 -0.107 0.000 0.923 60 E HN 0.466 nan 8.360 nan 0.000 0.468 61 F N -0.509 119.374 119.950 -0.110 0.000 2.781 61 F HA 0.371 4.898 4.527 0.000 0.000 0.322 61 F C -0.233 175.537 175.800 -0.050 0.000 1.108 61 F CA -0.928 57.020 58.000 -0.087 0.000 1.179 61 F CB 0.040 38.974 39.000 -0.109 0.000 1.072 61 F HN 0.157 nan 8.300 nan 0.000 0.545 62 c N 1.999 120.316 118.600 -0.472 0.000 2.329 62 c HA 0.505 5.076 4.570 0.000 0.000 0.329 62 c C -0.115 174.055 174.090 0.134 0.000 1.275 62 c CA -0.586 55.601 56.329 -0.237 0.000 1.726 62 c CB 0.453 42.676 42.510 -0.478 0.000 2.291 62 c HN 0.503 nan 8.230 nan 0.000 0.514 63 N N 1.611 120.488 118.700 0.294 0.000 2.269 63 N HA 0.361 5.102 4.740 0.000 0.000 0.304 63 N C -0.740 174.869 175.510 0.164 0.000 1.072 63 N CA -0.541 52.685 53.050 0.294 0.000 0.802 63 N CB 1.628 40.310 38.487 0.325 0.000 1.348 63 N HN 0.706 nan 8.380 nan 0.000 0.484 64 R N 0.824 121.221 120.500 -0.171 0.000 2.522 64 R HA 0.198 4.538 4.340 0.000 0.000 0.284 64 R C -0.070 176.077 176.300 -0.255 0.000 1.032 64 R CA -0.185 55.590 56.100 -0.543 0.000 1.049 64 R CB 0.338 30.278 30.300 -0.601 0.000 0.956 64 R HN 0.329 nan 8.270 nan 0.000 0.422 65 S N 2.077 117.643 115.700 -0.222 0.000 2.569 65 S HA 0.331 4.801 4.470 0.000 0.000 0.280 65 S C -0.194 174.319 174.600 -0.146 0.000 1.111 65 S CA -0.878 57.229 58.200 -0.156 0.000 0.887 65 S CB 1.384 64.556 63.200 -0.047 0.000 1.095 65 S HN 0.702 nan 8.310 nan 0.000 0.476 66 c N 2.178 120.666 118.600 -0.186 0.000 2.639 66 c HA 0.448 5.019 4.570 0.000 0.000 0.360 66 c C 0.972 175.108 174.090 0.075 0.000 1.351 66 c CA -0.173 56.001 56.329 -0.259 0.000 2.408 66 c CB -0.196 41.798 42.510 -0.859 0.000 2.517 66 c HN 0.979 nan 8.230 nan 0.000 0.696 67 E N -0.175 120.107 120.200 0.136 0.000 2.314 67 E HA 0.330 4.681 4.350 0.000 0.000 0.262 67 E C -0.711 176.209 176.600 0.533 0.000 1.093 67 E CA -0.375 56.202 56.400 0.295 0.000 0.908 67 E CB 0.746 30.566 29.700 0.200 0.000 1.091 67 E HN 0.431 nan 8.360 nan 0.000 0.425 68 V N 4.018 124.210 119.914 0.464 0.000 2.617 68 V HA -0.001 4.119 4.120 0.000 0.000 0.304 68 V C -2.023 174.195 176.094 0.206 0.000 1.040 68 V CA -0.930 61.625 62.300 0.424 0.000 1.149 68 V CB 0.006 32.018 31.823 0.314 0.000 0.914 68 V HN 0.664 nan 8.190 nan 0.000 0.487 69 P HA 0.014 nan 4.420 nan 0.000 0.264 69 P C 0.122 177.356 177.300 -0.109 0.000 1.179 69 P CA 0.329 63.180 63.100 -0.415 0.000 0.763 69 P CB 0.121 31.358 31.700 -0.771 0.000 0.806 70 T N 3.231 117.749 114.554 -0.060 0.000 2.926 70 T HA 0.068 4.418 4.350 0.000 0.000 0.307 70 T C 0.617 175.308 174.700 -0.015 0.000 1.059 70 T CA -0.255 61.842 62.100 -0.005 0.000 1.122 70 T CB 0.218 69.091 68.868 0.007 0.000 0.972 70 T HN 0.314 nan 8.240 nan 0.000 0.545 71 R N 2.211 122.712 120.500 0.001 0.000 2.489 71 R HA 0.263 4.603 4.340 0.000 0.000 0.287 71 R C -0.697 175.582 176.300 -0.036 0.000 1.053 71 R CA -0.092 56.009 56.100 0.002 0.000 1.036 71 R CB 0.064 30.369 30.300 0.009 0.000 0.966 71 R HN 0.523 nan 8.270 nan 0.000 0.432 72 L N 3.768 124.958 121.223 -0.054 0.000 2.334 72 L HA 0.322 4.662 4.340 0.000 0.000 0.273 72 L C 0.847 177.628 176.870 -0.149 0.000 1.013 72 L CA -0.899 53.856 54.840 -0.142 0.000 0.816 72 L CB 1.917 43.819 42.059 -0.261 0.000 1.278 72 L HN 0.699 nan 8.230 nan 0.000 0.431 73 N N 0.081 118.667 118.700 -0.189 0.000 2.373 73 N HA -0.069 4.671 4.740 0.000 0.000 0.181 73 N C 1.433 176.638 175.510 -0.508 0.000 1.082 73 N CA 0.892 53.829 53.050 -0.188 0.000 0.885 73 N CB 0.424 38.875 38.487 -0.060 0.000 0.977 73 N HN 0.693 nan 8.380 nan 0.000 0.462 74 S N -0.541 114.722 115.700 -0.728 0.000 2.486 74 S HA 0.446 4.916 4.470 0.000 0.000 0.220 74 S C 0.785 174.929 174.600 -0.761 0.000 1.011 74 S CA -0.094 57.285 58.200 -1.367 0.000 0.921 74 S CB 0.510 63.163 63.200 -0.911 0.000 0.785 74 S HN 0.237 nan 8.310 nan 0.000 0.517 75 A N 1.005 123.589 122.820 -0.394 0.000 2.609 75 A HA 0.765 5.085 4.320 0.000 0.000 0.291 75 A C -0.698 176.947 177.584 0.102 0.000 1.096 75 A CA -0.413 51.574 52.037 -0.084 0.000 0.684 75 A CB 1.202 20.246 19.000 0.074 0.000 1.282 75 A HN 0.750 nan 8.150 nan 0.000 0.412 76 S N 0.150 115.981 115.700 0.217 0.000 2.568 76 S HA 0.711 5.181 4.470 0.000 0.000 0.293 76 S C -0.669 174.010 174.600 0.132 0.000 1.089 76 S CA -0.710 57.609 58.200 0.199 0.000 0.945 76 S CB 1.173 64.419 63.200 0.076 0.000 1.077 76 S HN 0.959 nan 8.310 nan 0.000 0.485 77 L N 2.317 123.458 121.223 -0.137 0.000 2.514 77 L HA 0.281 4.622 4.340 0.000 0.000 0.280 77 L C 0.694 177.496 176.870 -0.114 0.000 1.223 77 L CA 0.846 55.431 54.840 -0.426 0.000 0.864 77 L CB -0.127 41.713 42.059 -0.365 0.000 1.118 77 L HN 0.742 nan 8.230 nan 0.000 0.494 78 K N 2.558 122.939 120.400 -0.031 0.000 2.098 78 K HA 0.246 4.566 4.320 0.000 0.000 0.244 78 K C -0.282 176.355 176.600 0.061 0.000 1.014 78 K CA -0.888 55.439 56.287 0.068 0.000 0.917 78 K CB 0.587 33.163 32.500 0.127 0.000 1.072 78 K HN 0.477 nan 8.250 nan 0.000 0.477 79 Q N 1.774 121.553 119.800 -0.034 0.000 2.288 79 Q HA 0.122 4.462 4.340 0.000 0.000 0.254 79 Q C -1.676 174.110 176.000 -0.358 0.000 0.932 79 Q CA -1.343 54.376 55.803 -0.141 0.000 0.902 79 Q CB 0.918 29.602 28.738 -0.091 0.000 1.203 79 Q HN 0.375 nan 8.270 nan 0.000 0.415 80 P HA 0.044 nan 4.420 nan 0.000 0.275 80 P C 0.344 177.485 177.300 -0.266 0.000 1.310 80 P CA 0.347 63.233 63.100 -0.358 0.000 0.904 80 P CB 0.205 31.729 31.700 -0.292 0.000 1.381 81 Y N 0.305 120.614 120.300 0.016 0.000 2.181 81 Y HA -0.176 4.375 4.550 0.000 0.000 0.284 81 Y C 2.424 178.359 175.900 0.059 0.000 1.179 81 Y CA 0.657 58.795 58.100 0.063 0.000 1.179 81 Y CB -1.488 36.941 38.460 -0.052 0.000 0.973 81 Y HN -0.087 nan 8.280 nan 0.000 0.519 82 I N 0.521 121.154 120.570 0.106 0.000 2.657 82 I HA -0.247 3.924 4.170 0.000 0.000 0.261 82 I C 1.878 178.040 176.117 0.075 0.000 1.212 82 I CA 1.942 63.277 61.300 0.058 0.000 1.453 82 I CB -0.090 37.918 38.000 0.013 0.000 1.092 82 I HN 0.440 nan 8.210 nan 0.000 0.452 83 T N -3.223 111.372 114.554 0.067 0.000 3.054 83 T HA 0.240 4.590 4.350 0.000 0.000 0.255 83 T C 0.588 175.326 174.700 0.063 0.000 1.035 83 T CA -0.424 61.707 62.100 0.053 0.000 0.941 83 T CB 0.030 68.907 68.868 0.015 0.000 1.026 83 T HN 0.285 nan 8.240 nan 0.000 0.533 84 Q N 1.560 121.431 119.800 0.119 0.000 2.205 84 Q HA 0.533 4.873 4.340 0.000 0.000 0.249 84 Q C 0.236 176.194 176.000 -0.069 0.000 0.948 84 Q CA -0.485 55.332 55.803 0.023 0.000 0.895 84 Q CB 1.126 29.884 28.738 0.033 0.000 1.249 84 Q HN 0.552 nan 8.270 nan 0.000 0.458 85 N N -1.262 117.235 118.700 -0.338 0.000 2.075 85 N HA -0.005 4.735 4.740 0.000 0.000 0.226 85 N C -0.989 174.210 175.510 -0.517 0.000 1.343 85 N CA -0.323 52.550 53.050 -0.295 0.000 0.881 85 N CB 0.343 38.819 38.487 -0.020 0.000 1.100 85 N HN 0.501 nan 8.380 nan 0.000 0.495 86 Y N 1.227 121.082 120.300 -0.742 0.000 2.425 86 Y HA 0.464 5.014 4.550 0.000 0.000 0.347 86 Y C -1.155 174.377 175.900 -0.612 0.000 0.976 86 Y CA -0.960 56.853 58.100 -0.478 0.000 1.190 86 Y CB 0.215 38.543 38.460 -0.220 0.000 1.136 86 Y HN -0.075 nan 8.280 nan 0.000 0.517 87 F N 8.401 128.158 119.950 -0.321 0.000 2.710 87 F HA 0.318 4.845 4.527 0.000 0.000 0.345 87 F C -2.330 173.186 175.800 -0.474 0.000 1.362 87 F CA -2.232 55.582 58.000 -0.310 0.000 1.175 87 F CB 0.604 39.586 39.000 -0.031 0.000 1.561 87 F HN 0.415 nan 8.300 nan 0.000 0.593 88 P HA -0.001 nan 4.420 nan 0.000 0.271 88 P C 0.244 177.403 177.300 -0.235 0.000 1.233 88 P CA -0.006 62.879 63.100 -0.358 0.000 0.789 88 P CB 1.334 32.826 31.700 -0.346 0.000 0.951 89 V N 1.253 121.048 119.914 -0.198 0.000 2.644 89 V HA 0.171 4.292 4.120 0.000 0.000 0.305 89 V C 1.842 177.861 176.094 -0.124 0.000 1.053 89 V CA 2.305 64.499 62.300 -0.177 0.000 1.186 89 V CB -0.635 31.103 31.823 -0.140 0.000 0.895 89 V HN 1.104 nan 8.190 nan 0.000 0.490 90 G N 3.719 112.448 108.800 -0.118 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 0.356 175.238 174.900 -0.031 0.000 0.996 90 G CA 0.024 45.087 45.100 -0.062 0.000 0.626 90 G HN 0.763 nan 8.290 nan 0.000 0.509 91 T N 1.269 115.801 114.554 -0.037 0.000 2.867 91 T HA 0.417 4.768 4.350 0.000 0.000 0.297 91 T C 0.284 175.050 174.700 0.110 0.000 0.989 91 T CA 0.832 62.966 62.100 0.057 0.000 1.159 91 T CB 1.937 70.883 68.868 0.129 0.000 0.928 91 T HN 1.344 nan 8.240 nan 0.000 0.538 92 V N 5.642 125.608 119.914 0.087 0.000 2.448 92 V HA 0.787 4.908 4.120 0.000 0.000 0.295 92 V C -0.258 175.734 176.094 -0.171 0.000 1.025 92 V CA -0.735 61.577 62.300 0.020 0.000 0.859 92 V CB 1.356 33.168 31.823 -0.019 0.000 0.988 92 V HN 0.758 nan 8.190 nan 0.000 0.431 93 V N 3.175 122.860 119.914 -0.381 0.000 2.881 93 V HA 0.777 4.897 4.120 0.000 0.000 0.316 93 V C -0.387 175.175 176.094 -0.887 0.000 1.070 93 V CA -0.625 61.051 62.300 -1.039 0.000 0.976 93 V CB 1.722 32.985 31.823 -0.933 0.000 1.038 93 V HN 1.108 nan 8.190 nan 0.000 0.446 94 E N 0.914 120.436 120.200 -1.130 0.000 2.227 94 E HA 0.577 4.928 4.350 0.000 0.000 0.268 94 E C -1.884 174.476 176.600 -0.399 0.000 0.907 94 E CA -0.725 55.383 56.400 -0.487 0.000 0.786 94 E CB 2.014 31.594 29.700 -0.200 0.000 1.191 94 E HN 0.750 nan 8.360 nan 0.000 0.411 95 Y N 0.733 120.880 120.300 -0.255 0.000 2.567 95 Y HA 0.336 4.886 4.550 0.000 0.000 0.333 95 Y C -0.115 175.775 175.900 -0.017 0.000 1.106 95 Y CA -0.562 57.476 58.100 -0.102 0.000 1.157 95 Y CB 1.834 40.282 38.460 -0.019 0.000 1.277 95 Y HN 0.517 nan 8.280 nan 0.000 0.490 96 E N -0.171 120.166 120.200 0.228 0.000 2.340 96 E HA 0.501 4.851 4.350 0.000 0.000 0.273 96 E C -1.541 175.158 176.600 0.164 0.000 0.891 96 E CA -0.923 55.573 56.400 0.159 0.000 0.757 96 E CB 1.371 31.124 29.700 0.089 0.000 1.231 96 E HN 0.501 nan 8.360 nan 0.000 0.439 97 c N 2.291 120.969 118.600 0.130 0.000 2.657 97 c HA 0.201 4.771 4.570 0.000 0.000 0.420 97 c C 0.940 175.063 174.090 0.055 0.000 1.323 97 c CA -0.242 56.138 56.329 0.085 0.000 1.894 97 c CB -0.720 41.849 42.510 0.097 0.000 2.681 97 c HN 0.636 nan 8.230 nan 0.000 0.613 98 R N 2.893 123.401 120.500 0.014 0.000 2.531 98 R HA 0.469 4.809 4.340 0.000 0.000 0.260 98 R C -2.428 173.939 176.300 0.110 0.000 1.144 98 R CA -0.943 55.179 56.100 0.037 0.000 1.171 98 R CB 0.251 30.541 30.300 -0.015 0.000 1.199 98 R HN 0.526 nan 8.270 nan 0.000 0.594 99 P HA 0.192 nan 4.420 nan 0.000 0.301 99 P C -1.021 176.192 177.300 -0.145 0.000 1.337 99 P CA -0.571 62.493 63.100 -0.060 0.000 0.889 99 P CB 1.670 33.317 31.700 -0.088 0.000 1.050 100 G N 2.625 110.947 108.800 -0.796 0.000 3.288 100 G HA2 0.482 4.442 3.960 0.000 0.000 0.337 100 G HA3 0.482 4.442 3.960 0.000 0.000 0.337 100 G C -1.163 173.323 174.900 -0.691 0.000 1.142 100 G CA -0.195 44.404 45.100 -0.835 0.000 1.304 100 G HN 0.347 nan 8.290 nan 0.000 0.475 101 Y N 0.192 120.349 120.300 -0.239 0.000 2.524 101 Y HA 0.675 5.225 4.550 -0.000 0.000 0.344 101 Y C 0.513 176.358 175.900 -0.090 0.000 1.012 101 Y CA -1.114 56.913 58.100 -0.122 0.000 1.068 101 Y CB 2.528 40.940 38.460 -0.080 0.000 1.249 101 Y HN 0.391 nan 8.280 nan 0.000 0.468 102 R N 1.030 121.580 120.500 0.083 0.000 2.854 102 R HA 0.524 4.864 4.340 0.000 0.000 0.271 102 R C -0.810 175.531 176.300 0.068 0.000 0.996 102 R CA -0.989 55.137 56.100 0.044 0.000 0.961 102 R CB 1.257 31.557 30.300 -0.001 0.000 1.182 102 R HN 0.616 nan 8.270 nan 0.000 0.479 103 R N 1.651 122.190 120.500 0.064 0.000 2.490 103 R HA 0.032 4.372 4.340 0.000 0.000 0.280 103 R C -0.582 175.756 176.300 0.064 0.000 1.077 103 R CA -0.136 56.014 56.100 0.083 0.000 1.065 103 R CB 1.084 31.431 30.300 0.079 0.000 1.003 103 R HN 0.538 nan 8.270 nan 0.000 0.470 104 E N 5.389 125.636 120.200 0.079 0.000 1.986 104 E HA 0.169 4.519 4.350 0.000 0.000 0.264 104 E C -1.592 175.044 176.600 0.060 0.000 1.023 104 E CA -2.099 54.335 56.400 0.057 0.000 0.834 104 E CB 0.815 30.547 29.700 0.053 0.000 1.111 104 E HN 0.233 nan 8.360 nan 0.000 0.417 105 P HA -0.280 nan 4.420 nan 0.000 0.218 105 P C 0.724 178.042 177.300 0.031 0.000 1.152 105 P CA 1.537 64.657 63.100 0.034 0.000 0.857 105 P CB 0.063 31.776 31.700 0.023 0.000 0.787 106 S N -1.446 114.272 115.700 0.030 0.000 2.555 106 S HA 0.048 4.518 4.470 0.000 0.000 0.230 106 S C 1.070 175.689 174.600 0.031 0.000 0.978 106 S CA 0.298 58.513 58.200 0.025 0.000 0.934 106 S CB -0.760 62.453 63.200 0.020 0.000 0.766 106 S HN 0.109 nan 8.310 nan 0.000 0.533 107 L N 0.508 121.760 121.223 0.049 0.000 2.303 107 L HA 0.576 4.916 4.340 0.000 0.000 0.266 107 L C 0.168 177.064 176.870 0.043 0.000 1.011 107 L CA -0.780 54.098 54.840 0.064 0.000 0.818 107 L CB 1.807 43.936 42.059 0.116 0.000 1.326 107 L HN 0.027 nan 8.230 nan 0.000 0.435 108 S N 1.206 116.907 115.700 0.002 0.000 2.525 108 S HA 0.483 4.954 4.470 0.000 0.000 0.278 108 S C -2.200 172.210 174.600 -0.318 0.000 1.234 108 S CA -1.249 56.890 58.200 -0.102 0.000 1.058 108 S CB 1.106 64.248 63.200 -0.097 0.000 0.983 108 S HN 0.414 nan 8.310 nan 0.000 0.495 109 P HA 0.366 nan 4.420 nan 0.000 0.231 109 P C -1.040 175.803 177.300 -0.762 0.000 1.833 109 P CA -0.247 62.171 63.100 -1.137 0.000 1.023 109 P CB -0.208 31.205 31.700 -0.479 0.000 1.643 110 K N 0.331 120.413 120.400 -0.531 0.000 2.375 110 K HA 0.630 4.950 4.320 0.000 0.000 0.249 110 K C -0.693 175.791 176.600 -0.194 0.000 0.942 110 K CA -0.814 55.296 56.287 -0.295 0.000 0.806 110 K CB 2.495 34.873 32.500 -0.203 0.000 1.227 110 K HN 0.036 nan 8.250 nan 0.000 0.430 111 L N 1.325 122.475 121.223 -0.122 0.000 2.354 111 L HA 0.536 4.876 4.340 0.000 0.000 0.269 111 L C -0.667 176.289 176.870 0.142 0.000 1.005 111 L CA -0.719 54.123 54.840 0.003 0.000 0.819 111 L CB 2.545 44.572 42.059 -0.052 0.000 1.311 111 L HN 0.651 nan 8.230 nan 0.000 0.423 112 T N 0.484 115.186 114.554 0.246 0.000 2.841 112 T HA 0.172 4.522 4.350 0.000 0.000 0.283 112 T C -0.704 174.072 174.700 0.126 0.000 1.000 112 T CA -0.335 61.885 62.100 0.200 0.000 0.977 112 T CB 1.769 70.669 68.868 0.053 0.000 0.979 112 T HN 0.600 nan 8.240 nan 0.000 0.446 113 c N 5.588 124.057 118.600 -0.218 0.000 2.566 113 c HA 0.512 5.083 4.570 0.000 0.000 0.393 113 c C 0.115 174.011 174.090 -0.322 0.000 1.309 113 c CA -0.652 55.285 56.329 -0.652 0.000 1.801 113 c CB -1.903 40.097 42.510 -0.850 0.000 2.493 113 c HN 0.602 nan 8.230 nan 0.000 0.575 114 L N 5.396 126.458 121.223 -0.268 0.000 2.468 114 L HA 0.293 4.633 4.340 0.000 0.000 0.254 114 L C 1.542 178.310 176.870 -0.170 0.000 1.171 114 L CA 0.423 55.165 54.840 -0.163 0.000 0.809 114 L CB 0.214 42.208 42.059 -0.108 0.000 1.155 114 L HN 0.743 nan 8.230 nan 0.000 0.473 115 Q N 0.596 120.324 119.800 -0.121 0.000 2.234 115 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 115 Q C 0.944 176.872 176.000 -0.120 0.000 0.980 115 Q CA 1.762 57.498 55.803 -0.112 0.000 0.869 115 Q CB -0.026 28.665 28.738 -0.078 0.000 0.912 115 Q HN 0.721 nan 8.270 nan 0.000 0.436 116 N N -0.176 118.456 118.700 -0.113 0.000 2.434 116 N HA -0.004 4.736 4.740 0.000 0.000 0.196 116 N C -0.230 175.198 175.510 -0.137 0.000 1.183 116 N CA 0.260 53.247 53.050 -0.105 0.000 0.849 116 N CB 0.083 38.524 38.487 -0.077 0.000 0.992 116 N HN 0.182 nan 8.380 nan 0.000 0.460 117 L N -1.619 119.492 121.223 -0.187 0.000 3.938 117 L HA -0.254 4.087 4.340 0.000 0.000 0.405 117 L C -0.899 175.812 176.870 -0.266 0.000 1.202 117 L CA 0.799 55.494 54.840 -0.241 0.000 0.920 117 L CB -1.330 40.607 42.059 -0.203 0.000 2.054 117 L HN 0.405 nan 8.230 nan 0.000 0.815 118 K N -0.768 119.472 120.400 -0.267 0.000 2.422 118 K HA 0.411 4.731 4.320 0.000 0.000 0.251 118 K C -0.695 175.759 176.600 -0.243 0.000 0.933 118 K CA -0.791 55.364 56.287 -0.220 0.000 0.798 118 K CB 1.551 34.000 32.500 -0.085 0.000 1.238 118 K HN -0.019 nan 8.250 nan 0.000 0.428 119 W N 2.081 123.346 121.300 -0.057 0.000 2.190 119 W HA 0.034 4.694 4.660 -0.000 0.000 0.330 119 W C 1.169 177.658 176.519 -0.050 0.000 1.299 119 W CA -0.076 57.229 57.345 -0.067 0.000 1.215 119 W CB 0.592 30.008 29.460 -0.072 0.000 1.147 119 W HN 0.564 nan 8.180 nan 0.000 0.563 120 S N 0.990 116.824 115.700 0.225 0.000 2.580 120 S HA 0.085 4.556 4.470 0.000 0.000 0.261 120 S C 0.181 174.839 174.600 0.096 0.000 1.366 120 S CA -0.815 57.451 58.200 0.111 0.000 0.996 120 S CB 0.133 63.381 63.200 0.081 0.000 0.902 120 S HN 0.418 nan 8.310 nan 0.000 0.566 121 T N 2.021 116.608 114.554 0.055 0.000 2.902 121 T HA 0.433 4.783 4.350 0.000 0.000 0.301 121 T C 0.467 175.191 174.700 0.040 0.000 1.012 121 T CA 0.241 62.364 62.100 0.039 0.000 1.151 121 T CB 0.136 69.018 68.868 0.023 0.000 0.946 121 T HN 0.927 nan 8.240 nan 0.000 0.542 122 A N 3.328 126.163 122.820 0.024 0.000 2.331 122 A HA 0.629 4.949 4.320 0.000 0.000 0.283 122 A C 0.433 178.023 177.584 0.010 0.000 1.142 122 A CA -0.703 51.345 52.037 0.019 0.000 0.812 122 A CB 0.183 19.157 19.000 -0.043 0.000 1.074 122 A HN 0.866 nan 8.150 nan 0.000 0.497 123 V N 0.003 119.955 119.914 0.063 0.000 3.166 123 V HA 0.694 4.814 4.120 0.000 0.000 0.317 123 V C -0.245 175.788 176.094 -0.101 0.000 1.136 123 V CA -0.893 61.425 62.300 0.029 0.000 1.035 123 V CB 1.573 33.453 31.823 0.096 0.000 1.110 123 V HN 0.718 nan 8.190 nan 0.000 0.450 124 E N 1.485 121.616 120.200 -0.115 0.000 2.261 124 E HA 0.286 4.636 4.350 0.000 0.000 0.308 124 E C 0.382 176.876 176.600 -0.176 0.000 1.400 124 E CA -0.037 56.225 56.400 -0.229 0.000 1.542 124 E CB -0.519 29.109 29.700 -0.120 0.000 1.369 124 E HN 0.729 nan 8.360 nan 0.000 0.493 125 F N -2.215 117.695 119.950 -0.067 0.000 2.407 125 F HA 0.073 4.601 4.527 0.001 0.000 0.299 125 F C 0.588 176.370 175.800 -0.029 0.000 1.097 125 F CA -0.590 57.381 58.000 -0.049 0.000 1.422 125 F CB -0.105 38.858 39.000 -0.062 0.000 1.067 125 F HN 0.027 nan 8.300 nan 0.000 0.539 126 c N 3.899 122.306 118.600 -0.321 0.000 2.321 126 c HA 0.448 5.018 4.570 0.000 0.000 0.323 126 c C 0.072 174.142 174.090 -0.034 0.000 1.191 126 c CA -1.406 54.855 56.329 -0.114 0.000 1.455 126 c CB -0.192 42.206 42.510 -0.187 0.000 2.083 126 c HN 0.418 nan 8.230 nan 0.000 0.442 127 K N 2.554 122.999 120.400 0.075 0.000 2.118 127 K HA 0.550 4.870 4.320 0.000 0.000 0.254 127 K C -0.531 176.146 176.600 0.129 0.000 0.961 127 K CA -0.638 55.713 56.287 0.106 0.000 0.876 127 K CB 1.403 33.919 32.500 0.027 0.000 1.077 127 K HN 0.436 nan 8.250 nan 0.000 0.440 128 K N 1.851 122.259 120.400 0.013 0.000 2.489 128 K HA 0.006 4.326 4.320 0.000 0.000 0.278 128 K C -0.230 176.262 176.600 -0.180 0.000 1.000 128 K CA 0.353 56.471 56.287 -0.282 0.000 1.012 128 K CB 0.490 32.866 32.500 -0.207 0.000 0.903 128 K HN 0.408 nan 8.250 nan 0.000 0.485 129 K N 0.872 121.123 120.400 -0.248 0.000 2.168 129 K HA 0.081 4.401 4.320 0.000 0.000 0.258 129 K C 0.077 176.584 176.600 -0.155 0.000 1.010 129 K CA -0.171 56.008 56.287 -0.180 0.000 0.929 129 K CB 1.206 33.572 32.500 -0.224 0.000 0.998 129 K HN 0.419 nan 8.250 nan 0.000 0.479 130 S N 0.917 116.537 115.700 -0.134 0.000 2.475 130 S HA 0.250 4.720 4.470 0.000 0.000 0.298 130 S C -0.088 174.399 174.600 -0.188 0.000 1.119 130 S CA -0.937 57.180 58.200 -0.138 0.000 1.085 130 S CB 0.584 63.739 63.200 -0.074 0.000 1.028 130 S HN 0.609 nan 8.310 nan 0.000 0.489 131 c N 4.960 123.370 118.600 -0.317 0.000 2.649 131 c HA 0.455 5.026 4.570 0.000 0.000 0.377 131 c C -1.918 172.087 174.090 -0.141 0.000 1.321 131 c CA -0.919 55.130 56.329 -0.466 0.000 2.368 131 c CB -0.200 41.519 42.510 -1.318 0.000 2.597 131 c HN 0.717 nan 8.230 nan 0.000 0.678 132 P HA 0.055 nan 4.420 nan 0.000 0.271 132 P C -0.497 176.997 177.300 0.323 0.000 1.233 132 P CA -0.137 63.049 63.100 0.144 0.000 0.789 132 P CB 0.301 32.096 31.700 0.158 0.000 0.951 133 N N 1.828 120.650 118.700 0.204 0.000 2.412 133 N HA -0.020 4.720 4.740 0.000 0.000 0.258 133 N C -1.383 174.246 175.510 0.199 0.000 1.236 133 N CA -0.993 52.167 53.050 0.185 0.000 0.882 133 N CB -0.345 38.199 38.487 0.095 0.000 1.066 133 N HN 0.218 nan 8.380 nan 0.000 0.465 134 P HA -0.014 nan 4.420 nan 0.000 0.216 134 P C 0.464 177.720 177.300 -0.074 0.000 1.150 134 P CA 1.376 64.424 63.100 -0.087 0.000 0.843 134 P CB -0.106 31.488 31.700 -0.178 0.000 0.787 135 G N -1.465 107.320 108.800 -0.026 0.000 2.482 135 G HA2 -0.112 3.848 3.960 0.000 0.000 0.214 135 G HA3 -0.112 3.848 3.960 0.000 0.000 0.214 135 G C -1.108 173.758 174.900 -0.056 0.000 1.271 135 G CA -0.635 44.443 45.100 -0.036 0.000 0.944 135 G HN 0.139 nan 8.290 nan 0.000 0.568 136 E N -0.605 119.554 120.200 -0.070 0.000 2.343 136 E HA 0.645 4.995 4.350 0.000 0.000 0.270 136 E C -0.652 175.884 176.600 -0.107 0.000 0.895 136 E CA -0.693 55.663 56.400 -0.075 0.000 0.767 136 E CB 2.225 31.890 29.700 -0.058 0.000 1.248 136 E HN 0.534 nan 8.360 nan 0.000 0.440 137 I N 1.799 122.302 120.570 -0.112 0.000 2.382 137 I HA 0.307 4.477 4.170 0.000 0.000 0.286 137 I C 0.391 176.433 176.117 -0.124 0.000 1.002 137 I CA -0.783 60.437 61.300 -0.134 0.000 1.135 137 I CB 1.522 39.431 38.000 -0.152 0.000 1.288 137 I HN 0.181 nan 8.210 nan 0.000 0.448 138 R N 7.030 127.457 120.500 -0.121 0.000 2.458 138 R HA 0.040 4.380 4.340 0.000 0.000 0.303 138 R C 0.349 176.510 176.300 -0.231 0.000 1.013 138 R CA 0.514 56.530 56.100 -0.140 0.000 1.026 138 R CB 0.088 30.326 30.300 -0.104 0.000 0.948 138 R HN 0.736 nan 8.270 nan 0.000 0.417 139 N N 1.487 120.009 118.700 -0.296 0.000 2.782 139 N HA -0.157 4.584 4.740 0.000 0.000 0.251 139 N C -0.482 174.802 175.510 -0.376 0.000 1.101 139 N CA 1.423 54.160 53.050 -0.522 0.000 0.764 139 N CB -0.992 36.788 38.487 -1.178 0.000 1.122 139 N HN 0.820 nan 8.380 nan 0.000 0.561 140 G N -0.879 107.797 108.800 -0.206 0.000 2.827 140 G HA2 0.722 4.682 3.960 0.000 0.000 0.296 140 G HA3 0.722 4.682 3.960 0.000 0.000 0.296 140 G C -1.363 173.493 174.900 -0.074 0.000 1.362 140 G CA -0.400 44.628 45.100 -0.120 0.000 0.809 140 G HN 0.065 nan 8.290 nan 0.000 0.522 141 Q N -1.090 118.693 119.800 -0.027 0.000 2.416 141 Q HA 0.539 4.879 4.340 0.000 0.000 0.281 141 Q C -1.326 174.706 176.000 0.053 0.000 1.067 141 Q CA -0.640 55.159 55.803 -0.006 0.000 0.809 141 Q CB 3.219 31.947 28.738 -0.015 0.000 1.418 141 Q HN 0.444 nan 8.270 nan 0.000 0.411 142 I N 1.163 121.760 120.570 0.046 0.000 2.389 142 I HA 0.254 4.424 4.170 0.000 0.000 0.288 142 I C -0.786 175.322 176.117 -0.016 0.000 0.999 142 I CA -0.539 60.808 61.300 0.078 0.000 1.129 142 I CB 1.470 39.522 38.000 0.086 0.000 1.288 142 I HN 0.471 nan 8.210 nan 0.000 0.444 143 D N 6.811 127.169 120.400 -0.070 0.000 2.317 143 D HA 0.240 4.881 4.640 0.000 0.000 0.234 143 D C -0.863 175.379 176.300 -0.097 0.000 1.112 143 D CA -0.287 53.667 54.000 -0.077 0.000 0.840 143 D CB 1.944 42.697 40.800 -0.079 0.000 1.078 143 D HN 0.144 nan 8.370 nan 0.000 0.486 144 V N 7.764 127.643 119.914 -0.059 0.000 2.240 144 V HA 0.164 4.284 4.120 0.000 0.000 0.265 144 V C -0.976 175.100 176.094 -0.030 0.000 1.073 144 V CA -0.988 61.287 62.300 -0.041 0.000 0.857 144 V CB 0.883 32.700 31.823 -0.009 0.000 1.114 144 V HN 0.545 nan 8.190 nan 0.000 0.469 145 P HA 0.049 nan 4.420 nan 0.000 0.219 145 P C 0.868 178.154 177.300 -0.024 0.000 1.150 145 P CA 1.017 64.098 63.100 -0.032 0.000 0.814 145 P CB 0.543 32.220 31.700 -0.038 0.000 0.787 146 G N -1.142 107.645 108.800 -0.021 0.000 4.632 146 G HA2 0.499 4.459 3.960 0.000 0.000 0.244 146 G HA3 0.499 4.459 3.960 0.000 0.000 0.244 146 G C 0.233 175.122 174.900 -0.019 0.000 1.070 146 G CA 0.159 45.245 45.100 -0.023 0.000 0.791 146 G HN 0.480 nan 8.290 nan 0.000 0.544 147 G N 0.493 109.292 108.800 -0.000 0.000 2.796 147 G HA2 -0.042 3.918 3.960 0.000 0.000 0.226 147 G HA3 -0.042 3.918 3.960 0.000 0.000 0.226 147 G C 0.535 175.466 174.900 0.053 0.000 1.381 147 G CA 0.072 45.180 45.100 0.014 0.000 0.867 147 G HN 1.527 nan 8.290 nan 0.000 0.552 148 I N -2.416 118.190 120.570 0.059 0.000 3.658 148 I HA 0.549 4.719 4.170 0.000 0.000 0.328 148 I C 0.499 176.569 176.117 -0.078 0.000 1.567 148 I CA -0.744 60.624 61.300 0.114 0.000 1.078 148 I CB -0.122 38.043 38.000 0.274 0.000 1.267 148 I HN 0.368 nan 8.210 nan 0.000 0.495 149 L N 0.718 121.878 121.223 -0.105 0.000 2.468 149 L HA 0.358 4.698 4.340 0.000 0.000 0.254 149 L C 0.218 176.967 176.870 -0.201 0.000 1.171 149 L CA -0.751 54.004 54.840 -0.141 0.000 0.809 149 L CB 0.663 42.657 42.059 -0.108 0.000 1.155 149 L HN 0.229 nan 8.230 nan 0.000 0.473 150 F N 1.091 120.828 119.950 -0.356 0.000 2.580 150 F HA 0.155 4.682 4.527 0.001 0.000 0.398 150 F C 1.113 176.689 175.800 -0.374 0.000 1.023 150 F CA 1.039 58.804 58.000 -0.392 0.000 1.188 150 F CB 0.182 38.929 39.000 -0.420 0.000 1.005 150 F HN 0.662 nan 8.300 nan 0.000 0.546 151 G N 3.456 111.749 108.800 -0.845 0.000 2.195 151 G HA2 -0.148 3.812 3.960 0.000 0.000 0.224 151 G HA3 -0.148 3.812 3.960 0.000 0.000 0.224 151 G C 0.102 174.448 174.900 -0.923 0.000 0.990 151 G CA -0.169 44.340 45.100 -0.985 0.000 0.639 151 G HN 1.289 nan 8.290 nan 0.000 0.514 152 A N -0.030 122.386 122.820 -0.672 0.000 2.332 152 A HA 0.759 5.079 4.320 0.000 0.000 0.258 152 A C 0.483 177.880 177.584 -0.313 0.000 1.087 152 A CA 1.131 52.946 52.037 -0.370 0.000 0.802 152 A CB 0.612 19.523 19.000 -0.148 0.000 1.042 152 A HN 0.784 nan 8.150 nan 0.000 0.489 153 T N 1.493 116.004 114.554 -0.072 0.000 2.863 153 T HA 0.609 4.959 4.350 0.000 0.000 0.285 153 T C -0.223 174.477 174.700 -0.000 0.000 1.009 153 T CA -0.079 62.054 62.100 0.055 0.000 0.989 153 T CB 0.903 69.831 68.868 0.099 0.000 1.004 153 T HN 0.761 nan 8.240 nan 0.000 0.455 154 I N -0.377 120.133 120.570 -0.100 0.000 2.730 154 I HA 0.868 5.038 4.170 0.000 0.000 0.298 154 I C -0.361 175.405 176.117 -0.585 0.000 1.089 154 I CA -0.988 60.128 61.300 -0.307 0.000 1.041 154 I CB 2.516 40.270 38.000 -0.410 0.000 1.235 154 I HN 0.644 nan 8.210 nan 0.000 0.423 155 S N 3.332 118.686 115.700 -0.577 0.000 2.607 155 S HA 0.784 5.254 4.470 0.000 0.000 0.303 155 S C -0.963 173.217 174.600 -0.701 0.000 1.086 155 S CA -0.671 57.123 58.200 -0.676 0.000 0.995 155 S CB 1.513 64.532 63.200 -0.302 0.000 1.084 155 S HN 0.561 nan 8.310 nan 0.000 0.507 156 F N 0.949 120.852 119.950 -0.078 0.000 2.546 156 F HA 0.765 5.293 4.527 0.001 0.000 0.320 156 F C 0.586 176.343 175.800 -0.072 0.000 1.076 156 F CA -0.684 57.265 58.000 -0.084 0.000 0.928 156 F CB 2.430 41.377 39.000 -0.088 0.000 1.189 156 F HN 0.868 nan 8.300 nan 0.000 0.465 157 S N 0.407 116.175 115.700 0.114 0.000 2.556 157 S HA 0.737 5.207 4.470 0.000 0.000 0.271 157 S C -1.542 173.061 174.600 0.004 0.000 1.135 157 S CA -0.793 57.425 58.200 0.030 0.000 0.858 157 S CB 1.431 64.628 63.200 -0.004 0.000 1.114 157 S HN 0.711 nan 8.310 nan 0.000 0.468 158 c N 2.158 120.748 118.600 -0.018 0.000 2.411 158 c HA 0.552 5.123 4.570 0.000 0.000 0.330 158 c C 0.855 174.934 174.090 -0.018 0.000 1.224 158 c CA -0.655 55.659 56.329 -0.026 0.000 1.770 158 c CB 0.301 42.807 42.510 -0.007 0.000 2.297 158 c HN 1.040 nan 8.230 nan 0.000 0.507 159 N N 0.877 119.561 118.700 -0.026 0.000 2.340 159 N HA 0.094 4.834 4.740 0.000 0.000 0.236 159 N C -0.149 175.387 175.510 0.043 0.000 1.296 159 N CA 0.130 53.181 53.050 0.002 0.000 0.896 159 N CB 0.385 38.861 38.487 -0.019 0.000 1.127 159 N HN 0.643 nan 8.380 nan 0.000 0.442 160 T N 0.742 115.278 114.554 -0.031 0.000 2.871 160 T HA 0.224 4.575 4.350 0.000 0.000 0.296 160 T C 1.323 175.858 174.700 -0.274 0.000 0.998 160 T CA 0.799 62.765 62.100 -0.222 0.000 1.162 160 T CB 0.230 68.912 68.868 -0.310 0.000 0.947 160 T HN 0.827 nan 8.240 nan 0.000 0.536 161 G N 2.130 110.673 108.800 -0.429 0.000 2.179 161 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 161 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 161 G C -0.287 174.307 174.900 -0.511 0.000 0.990 161 G CA -0.528 44.318 45.100 -0.424 0.000 0.646 161 G HN 0.677 nan 8.290 nan 0.000 0.517 162 Y N 0.062 120.263 120.300 -0.165 0.000 2.499 162 Y HA 0.711 5.261 4.550 0.000 0.000 0.347 162 Y C 0.288 176.103 175.900 -0.140 0.000 0.987 162 Y CA -1.010 57.015 58.100 -0.125 0.000 1.044 162 Y CB 1.892 40.299 38.460 -0.088 0.000 1.245 162 Y HN 0.089 nan 8.280 nan 0.000 0.461 163 K N 2.925 123.324 120.400 -0.002 0.000 2.221 163 K HA 0.512 4.833 4.320 0.000 0.000 0.258 163 K C -1.360 175.094 176.600 -0.243 0.000 0.944 163 K CA -0.735 55.448 56.287 -0.174 0.000 0.823 163 K CB 1.221 33.556 32.500 -0.276 0.000 1.113 163 K HN 0.785 nan 8.250 nan 0.000 0.431 164 L N 4.901 125.947 121.223 -0.294 0.000 2.319 164 L HA 0.345 4.685 4.340 0.000 0.000 0.280 164 L C -1.451 175.177 176.870 -0.402 0.000 1.099 164 L CA -0.316 54.392 54.840 -0.221 0.000 0.828 164 L CB 0.155 42.147 42.059 -0.113 0.000 1.150 164 L HN 0.578 nan 8.230 nan 0.000 0.442 165 F N 4.755 124.709 119.950 0.006 0.000 2.445 165 F HA 0.748 5.276 4.527 0.001 0.000 0.348 165 F C 0.651 176.447 175.800 -0.007 0.000 1.125 165 F CA 0.110 58.112 58.000 0.004 0.000 0.983 165 F CB 1.478 40.483 39.000 0.007 0.000 1.198 165 F HN 0.695 nan 8.300 nan 0.000 0.436 166 G N 1.282 110.187 108.800 0.176 0.000 2.265 166 G HA2 0.062 4.022 3.960 0.000 0.000 0.246 166 G HA3 0.062 4.022 3.960 0.000 0.000 0.246 166 G C -1.071 173.881 174.900 0.086 0.000 1.299 166 G CA -0.688 44.472 45.100 0.101 0.000 1.117 166 G HN 0.658 nan 8.290 nan 0.000 0.485 167 S N -0.290 115.464 115.700 0.090 0.000 2.576 167 S HA 0.474 4.944 4.470 0.000 0.000 0.276 167 S C 1.385 176.150 174.600 0.275 0.000 1.339 167 S CA 0.694 58.991 58.200 0.160 0.000 1.039 167 S CB 1.473 64.793 63.200 0.199 0.000 0.902 167 S HN 1.754 nan 8.310 nan 0.000 0.516 168 T N -2.280 112.401 114.554 0.212 0.000 3.086 168 T HA 0.325 4.675 4.350 0.000 0.000 0.250 168 T C 0.516 175.218 174.700 0.003 0.000 1.074 168 T CA 0.200 62.402 62.100 0.171 0.000 0.988 168 T CB -0.441 68.456 68.868 0.049 0.000 0.988 168 T HN 0.875 nan 8.240 nan 0.000 0.530 169 S N -0.616 115.076 115.700 -0.014 0.000 2.587 169 S HA 0.700 5.170 4.470 0.000 0.000 0.269 169 S C -1.222 173.344 174.600 -0.057 0.000 1.154 169 S CA -0.757 57.240 58.200 -0.338 0.000 0.824 169 S CB 1.848 64.944 63.200 -0.173 0.000 1.118 169 S HN 0.187 nan 8.310 nan 0.000 0.462 170 S N 0.194 115.820 115.700 -0.123 0.000 2.546 170 S HA 0.803 5.273 4.470 0.000 0.000 0.274 170 S C -2.060 172.770 174.600 0.383 0.000 1.121 170 S CA -0.637 57.691 58.200 0.214 0.000 0.887 170 S CB 1.195 64.561 63.200 0.277 0.000 1.094 170 S HN 0.884 nan 8.310 nan 0.000 0.474 171 F N 2.946 123.109 119.950 0.355 0.000 2.529 171 F HA 0.535 5.062 4.527 0.000 0.000 0.320 171 F C -0.151 175.803 175.800 0.257 0.000 1.118 171 F CA -0.791 57.382 58.000 0.287 0.000 0.915 171 F CB 1.217 40.289 39.000 0.120 0.000 1.161 171 F HN 0.652 nan 8.300 nan 0.000 0.445 172 c N 8.473 126.886 118.600 -0.311 0.000 2.573 172 c HA 0.470 5.040 4.570 0.000 0.000 0.369 172 c C -0.393 173.617 174.090 -0.133 0.000 1.205 172 c CA -0.470 55.561 56.329 -0.497 0.000 1.535 172 c CB -2.275 39.774 42.510 -0.768 0.000 2.159 172 c HN 0.597 nan 8.230 nan 0.000 0.558 173 L N 6.276 127.582 121.223 0.138 0.000 2.352 173 L HA 0.584 4.924 4.340 0.000 0.000 0.269 173 L C 0.326 177.296 176.870 0.166 0.000 1.034 173 L CA -0.596 54.432 54.840 0.313 0.000 0.806 173 L CB 1.523 43.753 42.059 0.286 0.000 1.244 173 L HN 0.686 nan 8.230 nan 0.000 0.447 174 I N 0.133 120.815 120.570 0.188 0.000 2.416 174 I HA 0.353 4.524 4.170 0.000 0.000 0.288 174 I C -0.153 175.963 176.117 -0.002 0.000 1.051 174 I CA 0.427 61.701 61.300 -0.044 0.000 1.375 174 I CB 1.156 39.056 38.000 -0.167 0.000 1.407 174 I HN 0.528 nan 8.210 nan 0.000 0.516 175 S N 5.602 121.279 115.700 -0.038 0.000 2.653 175 S HA 0.648 5.119 4.470 0.000 0.000 0.272 175 S C 0.351 174.936 174.600 -0.025 0.000 1.221 175 S CA 0.269 58.463 58.200 -0.011 0.000 1.149 175 S CB 0.130 63.331 63.200 0.001 0.000 1.029 175 S HN 1.429 nan 8.310 nan 0.000 0.481 176 G N 3.964 112.753 108.800 -0.018 0.000 2.620 176 G HA2 -0.355 3.605 3.960 0.000 0.000 0.315 176 G HA3 -0.355 3.605 3.960 0.000 0.000 0.315 176 G C 1.020 175.898 174.900 -0.035 0.000 1.179 176 G CA 0.769 45.858 45.100 -0.018 0.000 0.971 176 G HN 1.724 nan 8.290 nan 0.000 0.544 177 S N 0.569 116.249 115.700 -0.034 0.000 2.671 177 S HA 0.559 5.029 4.470 0.000 0.000 0.220 177 S C 0.753 175.315 174.600 -0.063 0.000 0.951 177 S CA 1.245 59.420 58.200 -0.041 0.000 0.932 177 S CB -0.417 62.767 63.200 -0.027 0.000 0.777 177 S HN 2.202 nan 8.310 nan 0.000 0.508 178 S N -0.056 115.593 115.700 -0.084 0.000 2.930 178 S HA 0.699 5.170 4.470 0.000 0.000 0.306 178 S C -0.967 173.538 174.600 -0.158 0.000 1.238 178 S CA -0.293 57.837 58.200 -0.117 0.000 1.000 178 S CB 0.896 64.044 63.200 -0.087 0.000 1.342 178 S HN 1.064 nan 8.310 nan 0.000 0.575 179 V N 0.005 119.815 119.914 -0.173 0.000 2.709 179 V HA 0.935 5.055 4.120 0.000 0.000 0.308 179 V C -1.239 174.740 176.094 -0.191 0.000 1.062 179 V CA -0.623 61.562 62.300 -0.191 0.000 0.901 179 V CB 0.659 32.330 31.823 -0.253 0.000 1.003 179 V HN 1.235 nan 8.190 nan 0.000 0.425 180 Q N 2.476 122.178 119.800 -0.162 0.000 2.544 180 Q HA 0.644 4.985 4.340 0.000 0.000 0.291 180 Q C -1.527 174.380 176.000 -0.154 0.000 1.068 180 Q CA -0.842 54.862 55.803 -0.164 0.000 0.785 180 Q CB 1.768 30.496 28.738 -0.017 0.000 1.481 180 Q HN 0.751 nan 8.270 nan 0.000 0.430 181 W N 1.463 122.808 121.300 0.076 0.000 2.253 181 W HA 0.172 4.832 4.660 -0.000 0.000 0.322 181 W C 1.456 178.050 176.519 0.125 0.000 1.342 181 W CA 0.420 57.828 57.345 0.106 0.000 1.218 181 W CB 1.108 30.633 29.460 0.108 0.000 1.205 181 W HN 0.963 nan 8.180 nan 0.000 0.551 182 S N 0.625 116.588 115.700 0.439 0.000 2.419 182 S HA -0.138 4.332 4.470 0.000 0.000 0.233 182 S C -0.070 174.679 174.600 0.250 0.000 1.016 182 S CA 0.885 59.266 58.200 0.301 0.000 0.974 182 S CB -0.198 63.180 63.200 0.297 0.000 0.786 182 S HN 0.517 nan 8.310 nan 0.000 0.492 183 D N 1.631 122.208 120.400 0.294 0.000 2.738 183 D HA 0.553 5.193 4.640 0.000 0.000 0.237 183 D C -2.840 173.565 176.300 0.176 0.000 1.123 183 D CA -1.551 52.578 54.000 0.215 0.000 0.856 183 D CB 1.956 42.892 40.800 0.227 0.000 1.552 183 D HN 0.129 nan 8.370 nan 0.000 0.480 184 P HA 0.213 nan 4.420 nan 0.000 0.278 184 P C -0.588 176.620 177.300 -0.154 0.000 1.258 184 P CA -0.746 62.352 63.100 -0.003 0.000 0.811 184 P CB 0.704 32.407 31.700 0.005 0.000 1.063 185 L N 2.653 123.711 121.223 -0.276 0.000 2.514 185 L HA 0.175 4.516 4.340 0.000 0.000 0.280 185 L C -1.502 175.157 176.870 -0.351 0.000 1.223 185 L CA -0.818 53.713 54.840 -0.516 0.000 0.864 185 L CB -1.411 40.411 42.059 -0.395 0.000 1.118 185 L HN 0.410 nan 8.230 nan 0.000 0.494 186 P HA 0.267 nan 4.420 nan 0.000 0.281 186 P C -0.957 176.268 177.300 -0.125 0.000 1.281 186 P CA -0.748 62.248 63.100 -0.174 0.000 0.811 186 P CB 1.127 32.754 31.700 -0.122 0.000 1.154 187 E N -0.632 119.563 120.200 -0.008 0.000 2.191 187 E HA 0.357 4.707 4.350 0.000 0.000 0.274 187 E C -1.048 175.588 176.600 0.060 0.000 0.948 187 E CA -0.646 55.767 56.400 0.022 0.000 0.802 187 E CB 1.032 30.778 29.700 0.077 0.000 1.137 187 E HN 0.341 nan 8.360 nan 0.000 0.397 188 c N 4.722 123.335 118.600 0.022 0.000 2.203 188 c HA 0.399 4.970 4.570 0.000 0.000 0.325 188 c C -0.086 174.112 174.090 0.179 0.000 1.156 188 c CA -0.629 55.728 56.329 0.047 0.000 1.597 188 c CB -0.786 41.664 42.510 -0.100 0.000 2.148 188 c HN 0.517 nan 8.230 nan 0.000 0.472 189 R N 2.188 122.864 120.500 0.294 0.000 2.346 189 R HA 0.299 4.640 4.340 0.000 0.000 0.311 189 R C 0.078 176.528 176.300 0.249 0.000 0.983 189 R CA -0.405 55.886 56.100 0.318 0.000 0.880 189 R CB 1.422 31.907 30.300 0.307 0.000 1.100 189 R HN 0.718 nan 8.270 nan 0.000 0.453 190 E N 3.238 123.485 120.200 0.078 0.000 2.480 190 E HA -0.040 4.311 4.350 0.000 0.000 0.258 190 E C -0.422 175.782 176.600 -0.661 0.000 0.984 190 E CA 0.147 56.157 56.400 -0.650 0.000 0.930 190 E CB 0.520 29.858 29.700 -0.604 0.000 0.936 190 E HN 0.369 nan 8.360 nan 0.000 0.466 191 I N 5.107 125.298 120.570 -0.631 0.000 2.395 191 I HA 0.087 4.257 4.170 0.000 0.000 0.289 191 I C -0.511 175.316 176.117 -0.483 0.000 1.023 191 I CA -0.200 60.860 61.300 -0.399 0.000 1.350 191 I CB 0.457 38.304 38.000 -0.255 0.000 1.409 191 I HN 0.464 nan 8.210 nan 0.000 0.507 192 Y N 4.413 124.693 120.300 -0.033 0.000 2.387 192 Y HA 0.357 4.907 4.550 0.000 0.000 0.336 192 Y C 0.414 176.274 175.900 -0.065 0.000 1.067 192 Y CA -0.599 57.491 58.100 -0.016 0.000 1.114 192 Y CB 1.402 39.886 38.460 0.041 0.000 1.208 192 Y HN 0.495 nan 8.280 nan 0.000 0.458 193 c N 4.862 123.474 118.600 0.020 0.000 2.580 193 c HA 0.312 4.882 4.570 0.000 0.000 0.371 193 c C -1.642 172.477 174.090 0.049 0.000 1.308 193 c CA -1.142 55.072 56.329 -0.191 0.000 2.428 193 c CB -0.072 41.955 42.510 -0.805 0.000 2.529 193 c HN 0.573 nan 8.230 nan 0.000 0.657 194 P HA 0.184 nan 4.420 nan 0.000 0.271 194 P C -0.797 176.744 177.300 0.402 0.000 1.233 194 P CA 0.046 63.275 63.100 0.215 0.000 0.789 194 P CB 0.299 32.127 31.700 0.214 0.000 0.951 195 A N 2.938 125.912 122.820 0.256 0.000 2.540 195 A HA 0.273 4.593 4.320 0.000 0.000 0.239 195 A C -1.762 175.932 177.584 0.184 0.000 1.061 195 A CA -0.807 51.368 52.037 0.230 0.000 0.758 195 A CB -1.431 17.631 19.000 0.105 0.000 0.991 195 A HN 0.432 nan 8.150 nan 0.000 0.502 196 P HA 0.214 nan 4.420 nan 0.000 0.271 196 P C -2.603 174.538 177.300 -0.265 0.000 1.216 196 P CA -1.015 61.778 63.100 -0.512 0.000 0.776 196 P CB -0.105 31.081 31.700 -0.856 0.000 0.881 197 P HA 0.116 nan 4.420 nan 0.000 0.271 197 P C -0.300 176.983 177.300 -0.029 0.000 1.218 197 P CA 0.066 63.097 63.100 -0.114 0.000 0.780 197 P CB 0.689 32.310 31.700 -0.131 0.000 0.901 198 Q N 1.490 121.275 119.800 -0.024 0.000 2.221 198 Q HA 0.535 4.876 4.340 0.000 0.000 0.242 198 Q C 0.346 176.319 176.000 -0.045 0.000 0.940 198 Q CA -0.638 55.169 55.803 0.007 0.000 0.896 198 Q CB 1.660 30.389 28.738 -0.016 0.000 1.226 198 Q HN 0.536 nan 8.270 nan 0.000 0.463 199 I N -2.238 118.299 120.570 -0.055 0.000 2.740 199 I HA 0.448 4.618 4.170 0.000 0.000 0.303 199 I C -0.626 175.411 176.117 -0.133 0.000 1.044 199 I CA -1.149 60.069 61.300 -0.136 0.000 1.064 199 I CB 2.022 39.878 38.000 -0.240 0.000 1.249 199 I HN 0.200 nan 8.210 nan 0.000 0.433 200 D N 4.525 124.834 120.400 -0.152 0.000 2.425 200 D HA 0.058 4.698 4.640 0.000 0.000 0.247 200 D C 0.168 176.299 176.300 -0.281 0.000 1.147 200 D CA 0.732 54.627 54.000 -0.175 0.000 0.879 200 D CB 0.366 41.079 40.800 -0.146 0.000 1.179 200 D HN 0.672 nan 8.370 nan 0.000 0.456 201 N N 1.043 119.539 118.700 -0.341 0.000 2.754 201 N HA -0.155 4.585 4.740 0.000 0.000 0.248 201 N C 0.140 175.387 175.510 -0.439 0.000 1.093 201 N CA 1.280 53.976 53.050 -0.590 0.000 0.699 201 N CB -1.029 36.675 38.487 -1.306 0.000 1.016 201 N HN 0.651 nan 8.380 nan 0.000 0.552 202 G N -0.698 107.965 108.800 -0.228 0.000 2.623 202 G HA2 0.708 4.668 3.960 0.000 0.000 0.290 202 G HA3 0.708 4.668 3.960 0.000 0.000 0.290 202 G C -0.713 174.162 174.900 -0.042 0.000 1.437 202 G CA -0.484 44.545 45.100 -0.118 0.000 0.798 202 G HN 0.300 nan 8.290 nan 0.000 0.488 203 I N -2.544 118.034 120.570 0.015 0.000 3.264 203 I HA 0.753 4.923 4.170 0.000 0.000 0.315 203 I C -0.943 175.190 176.117 0.027 0.000 1.154 203 I CA -1.516 59.795 61.300 0.018 0.000 0.962 203 I CB 2.264 40.260 38.000 -0.006 0.000 1.265 203 I HN 0.408 nan 8.210 nan 0.000 0.463 204 I N 2.363 122.897 120.570 -0.060 0.000 2.321 204 I HA 0.266 4.436 4.170 0.000 0.000 0.291 204 I C -0.340 175.709 176.117 -0.113 0.000 0.998 204 I CA -0.452 60.723 61.300 -0.209 0.000 1.227 204 I CB 1.415 39.259 38.000 -0.259 0.000 1.368 204 I HN 0.625 nan 8.210 nan 0.000 0.466 205 Q N 5.387 125.122 119.800 -0.108 0.000 2.300 205 Q HA 0.202 4.542 4.340 0.000 0.000 0.262 205 Q C 0.824 176.813 176.000 -0.019 0.000 1.109 205 Q CA -0.022 55.757 55.803 -0.040 0.000 0.905 205 Q CB 0.630 29.357 28.738 -0.019 0.000 1.280 205 Q HN 0.946 nan 8.270 nan 0.000 0.426 206 G N 2.951 111.749 108.800 -0.003 0.000 2.367 206 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 -0.107 174.817 174.900 0.038 0.000 1.019 206 G CA 0.386 45.495 45.100 0.014 0.000 1.224 206 G HN 0.706 nan 8.290 nan 0.000 0.510 207 E N -0.307 119.917 120.200 0.041 0.000 2.415 207 E HA 0.420 4.770 4.350 0.000 0.000 0.262 207 E C 0.958 177.608 176.600 0.083 0.000 1.038 207 E CA -0.183 56.284 56.400 0.111 0.000 0.921 207 E CB 0.461 30.205 29.700 0.074 0.000 0.950 207 E HN 0.562 nan 8.360 nan 0.000 0.438 208 R N 1.797 122.339 120.500 0.071 0.000 2.856 208 R HA 0.195 4.535 4.340 0.000 0.000 0.258 208 R C 0.015 176.256 176.300 -0.098 0.000 1.066 208 R CA -0.476 55.532 56.100 -0.154 0.000 1.045 208 R CB 0.811 30.813 30.300 -0.496 0.000 1.178 208 R HN 0.535 nan 8.270 nan 0.000 0.499 209 D N -0.612 119.759 120.400 -0.050 0.000 2.289 209 D HA 0.004 4.644 4.640 0.000 0.000 0.207 209 D C -0.109 176.176 176.300 -0.026 0.000 0.966 209 D CA 1.074 55.099 54.000 0.041 0.000 0.868 209 D CB 0.174 41.063 40.800 0.148 0.000 0.943 209 D HN 0.329 nan 8.370 nan 0.000 0.514 210 H N -1.225 117.706 119.070 -0.231 0.000 2.894 210 H HA 0.314 4.870 4.556 0.000 0.000 0.367 210 H C -1.263 173.933 175.328 -0.219 0.000 1.144 210 H CA -0.723 55.216 56.048 -0.181 0.000 1.180 210 H CB 1.607 31.204 29.762 -0.275 0.000 1.758 210 H HN -0.095 nan 8.280 nan 0.000 0.541 211 Y N 0.364 120.851 120.300 0.312 0.000 2.346 211 Y HA 0.422 4.972 4.550 0.000 0.000 0.332 211 Y C 0.593 176.628 175.900 0.225 0.000 0.985 211 Y CA -0.611 57.654 58.100 0.273 0.000 1.112 211 Y CB 2.213 40.865 38.460 0.320 0.000 1.170 211 Y HN 0.790 nan 8.280 nan 0.000 0.447 212 G N 0.824 109.785 108.800 0.268 0.000 2.753 212 G HA2 0.225 4.185 3.960 0.000 0.000 0.285 212 G HA3 0.225 4.185 3.960 0.000 0.000 0.285 212 G C -1.511 173.427 174.900 0.062 0.000 1.344 212 G CA -0.749 44.389 45.100 0.063 0.000 1.050 212 G HN 0.545 nan 8.290 nan 0.000 0.532 213 Y N 0.412 120.641 120.300 -0.119 0.000 2.811 213 Y HA 0.058 4.609 4.550 0.001 0.000 0.334 213 Y C 1.735 177.675 175.900 0.067 0.000 1.247 213 Y CA 1.047 59.121 58.100 -0.043 0.000 1.526 213 Y CB 0.248 38.658 38.460 -0.083 0.000 1.284 213 Y HN 0.758 nan 8.280 nan 0.000 0.586 214 R N 1.234 121.501 120.500 -0.387 0.000 4.016 214 R HA -0.282 4.058 4.340 0.000 0.000 0.385 214 R C -0.390 175.862 176.300 -0.080 0.000 1.158 214 R CA 1.300 57.159 56.100 -0.402 0.000 1.117 214 R CB -1.344 28.491 30.300 -0.775 0.000 1.635 214 R HN 0.772 nan 8.270 nan 0.000 0.560 215 Q N 0.804 120.667 119.800 0.104 0.000 2.235 215 Q HA 0.383 4.723 4.340 0.000 0.000 0.250 215 Q C 0.150 176.361 176.000 0.351 0.000 0.909 215 Q CA -0.022 55.911 55.803 0.217 0.000 0.910 215 Q CB 1.858 30.776 28.738 0.299 0.000 1.223 215 Q HN 0.247 nan 8.270 nan 0.000 0.432 216 S N -0.076 115.818 115.700 0.324 0.000 2.568 216 S HA 0.690 5.161 4.470 0.000 0.000 0.302 216 S C -0.623 174.099 174.600 0.203 0.000 1.082 216 S CA -0.883 57.497 58.200 0.300 0.000 1.009 216 S CB 1.849 65.169 63.200 0.200 0.000 1.069 216 S HN 0.467 nan 8.310 nan 0.000 0.500 217 V N 0.788 120.701 119.914 -0.002 0.000 2.444 217 V HA 0.737 4.857 4.120 0.000 0.000 0.294 217 V C -0.683 175.234 176.094 -0.295 0.000 1.022 217 V CA -0.145 61.994 62.300 -0.269 0.000 0.850 217 V CB 1.188 32.567 31.823 -0.739 0.000 0.992 217 V HN 1.000 nan 8.190 nan 0.000 0.426 218 T N 6.884 121.299 114.554 -0.232 0.000 2.829 218 T HA 0.629 4.979 4.350 0.000 0.000 0.282 218 T C -0.854 173.682 174.700 -0.272 0.000 0.990 218 T CA 0.142 62.157 62.100 -0.141 0.000 1.028 218 T CB 0.887 69.749 68.868 -0.009 0.000 0.951 218 T HN 0.680 nan 8.240 nan 0.000 0.460 219 Y N 0.804 121.083 120.300 -0.036 0.000 2.488 219 Y HA 0.664 5.214 4.550 0.000 0.000 0.325 219 Y C 0.369 176.238 175.900 -0.052 0.000 1.204 219 Y CA -0.949 57.107 58.100 -0.073 0.000 1.229 219 Y CB 1.501 39.885 38.460 -0.127 0.000 1.274 219 Y HN 0.771 nan 8.280 nan 0.000 0.493 220 A N 0.610 123.499 122.820 0.115 0.000 2.517 220 A HA 0.616 4.937 4.320 0.000 0.000 0.297 220 A C -1.477 176.120 177.584 0.022 0.000 1.050 220 A CA -0.689 51.381 52.037 0.055 0.000 0.694 220 A CB 0.329 19.361 19.000 0.053 0.000 1.277 220 A HN 0.793 nan 8.150 nan 0.000 0.400 221 c N 1.714 120.319 118.600 0.008 0.000 2.459 221 c HA 0.477 5.047 4.570 0.000 0.000 0.374 221 c C 0.723 174.841 174.090 0.047 0.000 1.241 221 c CA -0.598 55.731 56.329 0.001 0.000 2.352 221 c CB 0.396 42.926 42.510 0.033 0.000 2.490 221 c HN 0.899 nan 8.230 nan 0.000 0.583 222 N N 1.631 120.351 118.700 0.033 0.000 2.444 222 N HA 0.089 4.829 4.740 0.000 0.000 0.255 222 N C -0.014 175.647 175.510 0.253 0.000 1.255 222 N CA -0.030 53.085 53.050 0.108 0.000 0.933 222 N CB 0.374 38.887 38.487 0.044 0.000 1.143 222 N HN 0.565 nan 8.380 nan 0.000 0.453 223 K N 0.669 121.174 120.400 0.175 0.000 2.466 223 K HA 0.022 4.342 4.320 0.000 0.000 0.278 223 K C 0.582 177.266 176.600 0.140 0.000 1.048 223 K CA 0.948 57.314 56.287 0.132 0.000 1.088 223 K CB -0.425 32.122 32.500 0.078 0.000 0.884 223 K HN 0.786 nan 8.250 nan 0.000 0.478 224 G N 3.615 112.437 108.800 0.036 0.000 2.163 224 G HA2 -0.210 3.750 3.960 0.000 0.000 0.213 224 G HA3 -0.210 3.750 3.960 0.000 0.000 0.213 224 G C -0.512 174.119 174.900 -0.449 0.000 0.991 224 G CA -0.321 44.665 45.100 -0.190 0.000 0.653 224 G HN 0.515 nan 8.290 nan 0.000 0.518 225 F N 0.553 120.498 119.950 -0.009 0.000 2.563 225 F HA 0.697 5.224 4.527 0.000 0.000 0.316 225 F C 0.391 176.181 175.800 -0.017 0.000 1.076 225 F CA -0.690 57.300 58.000 -0.016 0.000 0.921 225 F CB 2.349 41.335 39.000 -0.024 0.000 1.209 225 F HN -0.057 nan 8.300 nan 0.000 0.462 226 T N 3.110 117.754 114.554 0.151 0.000 2.771 226 T HA 0.386 4.736 4.350 0.000 0.000 0.281 226 T C -0.311 174.419 174.700 0.049 0.000 0.982 226 T CA -0.546 61.601 62.100 0.078 0.000 0.978 226 T CB 1.152 70.046 68.868 0.043 0.000 0.930 226 T HN 0.574 nan 8.240 nan 0.000 0.447 227 M N 4.773 124.374 119.600 0.001 0.000 2.200 227 M HA 0.352 4.832 4.480 0.000 0.000 0.355 227 M C -1.178 175.087 176.300 -0.059 0.000 1.283 227 M CA -0.035 55.212 55.300 -0.089 0.000 1.124 227 M CB 0.159 32.597 32.600 -0.270 0.000 1.625 227 M HN 0.380 nan 8.290 nan 0.000 0.463 228 I N 5.515 126.039 120.570 -0.075 0.000 2.420 228 I HA 0.695 4.866 4.170 0.000 0.000 0.282 228 I C 0.411 176.489 176.117 -0.065 0.000 1.019 228 I CA -0.120 61.154 61.300 -0.044 0.000 1.130 228 I CB -0.042 37.940 38.000 -0.031 0.000 1.262 228 I HN 0.959 nan 8.210 nan 0.000 0.454 229 G N 6.159 114.942 108.800 -0.028 0.000 2.373 229 G HA2 -0.073 3.887 3.960 0.000 0.000 0.634 229 G HA3 -0.073 3.887 3.960 0.000 0.000 0.634 229 G C -0.796 174.117 174.900 0.021 0.000 1.267 229 G CA -0.980 44.106 45.100 -0.023 0.000 1.008 229 G HN 0.456 nan 8.290 nan 0.000 0.497 230 E N -0.231 119.989 120.200 0.034 0.000 2.414 230 E HA 0.197 4.548 4.350 0.000 0.000 0.263 230 E C 0.939 177.611 176.600 0.121 0.000 1.000 230 E CA -0.030 56.436 56.400 0.109 0.000 0.914 230 E CB 0.784 30.540 29.700 0.092 0.000 0.948 230 E HN 0.547 nan 8.360 nan 0.000 0.444 231 H N 0.610 119.712 119.070 0.054 0.000 2.428 231 H HA -0.052 4.505 4.556 0.000 0.000 0.296 231 H C 0.823 176.259 175.328 0.179 0.000 1.062 231 H CA 1.256 57.360 56.048 0.092 0.000 1.350 231 H CB 0.333 30.137 29.762 0.070 0.000 1.403 231 H HN 0.425 nan 8.280 nan 0.000 0.533 232 S N -0.013 115.847 115.700 0.266 0.000 2.595 232 S HA 0.605 5.076 4.470 0.000 0.000 0.281 232 S C -0.430 174.290 174.600 0.201 0.000 1.117 232 S CA -0.990 57.339 58.200 0.215 0.000 0.873 232 S CB 2.063 65.348 63.200 0.142 0.000 1.108 232 S HN 0.286 nan 8.310 nan 0.000 0.477 233 I N -0.705 119.975 120.570 0.183 0.000 3.002 233 I HA 0.844 5.014 4.170 0.000 0.000 0.310 233 I C -1.328 175.012 176.117 0.372 0.000 1.087 233 I CA -1.492 59.945 61.300 0.229 0.000 1.017 233 I CB 2.016 40.113 38.000 0.162 0.000 1.226 233 I HN 0.949 nan 8.210 nan 0.000 0.443 234 Y N 2.362 122.865 120.300 0.338 0.000 2.545 234 Y HA 0.617 5.167 4.550 0.000 0.000 0.348 234 Y C -0.867 175.144 175.900 0.184 0.000 1.002 234 Y CA -1.269 57.008 58.100 0.295 0.000 1.039 234 Y CB 1.457 39.980 38.460 0.104 0.000 1.271 234 Y HN 0.902 nan 8.280 nan 0.000 0.467 235 c N 5.520 124.075 118.600 -0.074 0.000 2.540 235 c HA 0.522 5.093 4.570 0.000 0.000 0.377 235 c C 0.725 174.609 174.090 -0.342 0.000 1.274 235 c CA 0.547 56.532 56.329 -0.574 0.000 1.718 235 c CB -1.889 40.296 42.510 -0.542 0.000 2.391 235 c HN 0.940 nan 8.230 nan 0.000 0.565 236 T N 3.069 117.320 114.554 -0.505 0.000 2.897 236 T HA 0.644 4.994 4.350 0.000 0.000 0.278 236 T C -0.561 174.120 174.700 -0.032 0.000 0.981 236 T CA -0.689 61.309 62.100 -0.170 0.000 0.973 236 T CB 1.442 70.138 68.868 -0.287 0.000 1.092 236 T HN 0.451 nan 8.240 nan 0.000 0.543 237 V N 2.891 122.837 119.914 0.054 0.000 2.325 237 V HA 0.373 4.494 4.120 0.000 0.000 0.280 237 V C -0.132 175.917 176.094 -0.074 0.000 1.016 237 V CA -0.965 61.294 62.300 -0.068 0.000 0.818 237 V CB 0.850 32.561 31.823 -0.186 0.000 1.019 237 V HN 0.920 nan 8.190 nan 0.000 0.434 238 N N 4.901 123.557 118.700 -0.074 0.000 2.602 238 N HA 0.137 4.877 4.740 0.000 0.000 0.238 238 N C 0.117 175.591 175.510 -0.061 0.000 1.084 238 N CA -0.169 52.847 53.050 -0.057 0.000 0.952 238 N CB 0.244 38.704 38.487 -0.045 0.000 1.244 238 N HN 0.552 nan 8.380 nan 0.000 0.512 239 N N 1.707 120.365 118.700 -0.069 0.000 2.030 239 N HA -0.173 4.567 4.740 0.000 0.000 0.292 239 N C -0.405 175.065 175.510 -0.066 0.000 1.315 239 N CA 0.829 53.833 53.050 -0.077 0.000 0.810 239 N CB 0.374 38.813 38.487 -0.080 0.000 1.048 239 N HN 0.432 nan 8.380 nan 0.000 0.492 240 D N 1.842 122.197 120.400 -0.076 0.000 3.139 240 D HA 0.159 4.799 4.640 0.000 0.000 0.268 240 D C -0.214 176.034 176.300 -0.087 0.000 1.322 240 D CA -0.045 53.895 54.000 -0.100 0.000 0.940 240 D CB -0.013 40.709 40.800 -0.129 0.000 1.050 240 D HN 0.462 nan 8.370 nan 0.000 0.503 241 E N -0.880 119.274 120.200 -0.077 0.000 2.227 241 E HA 0.664 5.015 4.350 0.000 0.000 0.268 241 E C -0.041 176.504 176.600 -0.092 0.000 0.907 241 E CA -1.062 55.299 56.400 -0.065 0.000 0.786 241 E CB 1.514 31.188 29.700 -0.043 0.000 1.191 241 E HN 0.236 nan 8.360 nan 0.000 0.411 242 G N 2.141 110.881 108.800 -0.099 0.000 2.353 242 G HA2 0.316 4.276 3.960 0.000 0.000 0.284 242 G HA3 0.316 4.276 3.960 0.000 0.000 0.284 242 G C -0.819 173.954 174.900 -0.212 0.000 1.172 242 G CA -0.020 44.981 45.100 -0.166 0.000 0.854 242 G HN 0.467 nan 8.290 nan 0.000 0.485 243 E N 1.726 121.746 120.200 -0.301 0.000 2.343 243 E HA 0.231 4.581 4.350 0.000 0.000 0.278 243 E C -1.241 175.123 176.600 -0.394 0.000 0.910 243 E CA -0.925 55.316 56.400 -0.267 0.000 0.757 243 E CB 1.724 31.350 29.700 -0.124 0.000 1.218 243 E HN 0.491 nan 8.360 nan 0.000 0.435 244 W N 2.517 123.758 121.300 -0.099 0.000 2.218 244 W HA 0.068 4.729 4.660 0.001 0.000 0.326 244 W C 1.849 178.261 176.519 -0.179 0.000 1.276 244 W CA 0.101 57.359 57.345 -0.145 0.000 1.210 244 W CB 1.155 30.561 29.460 -0.089 0.000 1.143 244 W HN 0.647 nan 8.180 nan 0.000 0.563 245 S N 1.561 117.247 115.700 -0.023 0.000 2.402 245 S HA 0.070 4.540 4.470 0.000 0.000 0.233 245 S C 0.842 175.456 174.600 0.023 0.000 1.030 245 S CA 0.898 59.035 58.200 -0.104 0.000 1.003 245 S CB -0.422 62.694 63.200 -0.140 0.000 0.813 245 S HN 0.757 nan 8.310 nan 0.000 0.477 246 G N 0.663 109.511 108.800 0.080 0.000 2.428 246 G HA2 0.513 4.473 3.960 0.000 0.000 0.304 246 G HA3 0.513 4.473 3.960 0.000 0.000 0.304 246 G C -3.400 171.521 174.900 0.035 0.000 1.303 246 G CA -0.869 44.262 45.100 0.052 0.000 0.825 246 G HN 0.134 nan 8.290 nan 0.000 0.484 247 P HA 0.333 nan 4.420 nan 0.000 0.272 247 P C -2.521 174.705 177.300 -0.124 0.000 1.223 247 P CA -0.806 62.257 63.100 -0.062 0.000 0.784 247 P CB 0.608 32.271 31.700 -0.062 0.000 0.923 248 P HA 0.268 nan 4.420 nan 0.000 0.276 248 P C -2.334 174.707 177.300 -0.432 0.000 1.244 248 P CA -1.645 61.162 63.100 -0.490 0.000 0.801 248 P CB -0.756 30.496 31.700 -0.747 0.000 1.006 249 P HA 0.105 nan 4.420 nan 0.000 0.274 249 P C -0.479 176.633 177.300 -0.313 0.000 1.260 249 P CA 0.134 63.040 63.100 -0.322 0.000 0.793 249 P CB 0.758 32.265 31.700 -0.321 0.000 1.048 250 E N -0.571 119.506 120.200 -0.205 0.000 2.256 250 E HA 0.393 4.743 4.350 0.000 0.000 0.267 250 E C -1.485 175.042 176.600 -0.122 0.000 0.892 250 E CA -0.833 55.469 56.400 -0.163 0.000 0.775 250 E CB 1.286 30.919 29.700 -0.110 0.000 1.207 250 E HN 0.332 nan 8.360 nan 0.000 0.420 251 c N 3.795 122.328 118.600 -0.110 0.000 2.264 251 c HA 0.467 5.037 4.570 0.000 0.000 0.324 251 c C 0.111 174.253 174.090 0.086 0.000 1.267 251 c CA -0.658 55.647 56.329 -0.040 0.000 1.618 251 c CB -0.330 42.092 42.510 -0.147 0.000 2.278 251 c HN 0.630 nan 8.230 nan 0.000 0.499 252 R N 2.277 122.869 120.500 0.154 0.000 2.294 252 R HA 0.507 4.847 4.340 0.000 0.000 0.319 252 R C 0.359 176.804 176.300 0.241 0.000 0.984 252 R CA -0.086 56.118 56.100 0.173 0.000 0.861 252 R CB 0.884 31.226 30.300 0.069 0.000 1.104 252 R HN 0.947 nan 8.270 nan 0.000 0.451 253 G N 3.397 112.342 108.800 0.242 0.000 2.406 253 G HA2 0.293 4.253 3.960 0.000 0.000 0.251 253 G HA3 0.293 4.253 3.960 0.000 0.000 0.251 253 G C -0.113 174.673 174.900 -0.191 0.000 1.271 253 G CA -0.509 44.481 45.100 -0.184 0.000 0.859 253 G HN 0.771 nan 8.290 nan 0.000 0.540 254 C N 0.000 119.118 119.300 -0.303 0.000 2.653 254 C HA 0.000 4.460 4.460 0.000 0.000 0.325 254 C CA 0.000 58.914 59.018 -0.173 0.000 1.963 254 C CB 0.000 27.657 27.740 -0.138 0.000 2.134 254 C HN 0.000 nan 8.230 nan 0.000 0.568