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 2abq_1_B DATA FIRST_RESID 2 DATA SEQUENCE IYTVTLNPSI DYIVQVENFQ QGVVNRSERD RKQPGGKGIN VSRVLKRLGH DATA SEQUENCE ETKALGFLGG FTGAYVRNAL EKEEIGLSFI EVEGDTRINV KIKGKQETEL DATA SEQUENCE NGTAPLIKKE HVQALLEQLT ELEKGDVLVL AGSVPQAXPQ TIYRSXTQIA DATA SEQUENCE KERGAFVAVD TSGEALHEVL AAKPSFIKPN HHELSELVSK PIASIEDAIP DATA SEQUENCE HVQRLIGEGI ESILVSFAGD GALFASAEGX FHVNVPSGEV RNSVGAGDSV DATA SEQUENCE VAGFLAALQE GKSLEDAVPF AVAAGSATAF SDGFCTREEV ERLQQQLQRT DATA SEQUENCE IKKEG 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.013 176.117 -0.173 0.000 1.063 2 I CA 0.000 61.261 61.300 -0.066 0.000 1.566 2 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 3 Y N 3.695 123.981 120.300 -0.022 0.000 2.342 3 Y HA 0.638 5.134 4.550 -0.089 0.000 0.334 3 Y C 0.843 176.712 175.900 -0.052 0.000 1.067 3 Y CA -0.727 57.346 58.100 -0.045 0.000 1.128 3 Y CB 1.871 40.301 38.460 -0.050 0.000 1.200 3 Y HN 0.473 nan 8.280 nan 0.000 0.464 4 T N -0.402 114.177 114.554 0.042 0.000 2.887 4 T HA 0.819 5.116 4.350 -0.088 0.000 0.288 4 T C -1.077 173.583 174.700 -0.066 0.000 1.021 4 T CA -0.839 61.256 62.100 -0.008 0.000 1.000 4 T CB 1.457 70.311 68.868 -0.023 0.000 1.034 4 T HN 0.332 nan 8.240 nan 0.000 0.467 5 V N 2.317 122.188 119.914 -0.072 0.000 2.588 5 V HA 0.647 4.714 4.120 -0.088 0.000 0.304 5 V C -0.320 175.733 176.094 -0.068 0.000 1.042 5 V CA -0.745 61.484 62.300 -0.118 0.000 0.877 5 V CB 2.160 33.927 31.823 -0.093 0.000 0.996 5 V HN 1.167 nan 8.190 nan 0.000 0.425 6 T N 5.623 120.123 114.554 -0.091 0.000 3.009 6 T HA 0.417 4.714 4.350 -0.088 0.000 0.346 6 T C 0.982 175.681 174.700 -0.002 0.000 1.092 6 T CA -0.385 61.730 62.100 0.025 0.000 1.080 6 T CB 1.024 69.971 68.868 0.131 0.000 1.037 6 T HN 0.376 nan 8.240 nan 0.000 0.487 7 L N 1.448 122.686 121.223 0.024 0.000 2.027 7 L HA 0.063 4.350 4.340 -0.088 0.000 0.206 7 L C 1.569 178.526 176.870 0.145 0.000 1.074 7 L CA 0.944 55.801 54.840 0.028 0.000 0.745 7 L CB -0.144 41.975 42.059 0.101 0.000 0.898 7 L HN 0.415 nan 8.230 nan 0.000 0.433 8 N N 0.128 118.909 118.700 0.135 0.000 3.170 8 N HA 0.199 4.886 4.740 -0.088 0.000 0.305 8 N C -2.350 173.234 175.510 0.123 0.000 1.499 8 N CA -2.038 51.093 53.050 0.135 0.000 1.110 8 N CB 0.268 38.818 38.487 0.106 0.000 1.390 8 N HN 0.039 nan 8.380 nan 0.000 0.508 9 P HA 0.159 nan 4.420 nan 0.000 0.272 9 P C -0.407 176.938 177.300 0.075 0.000 1.254 9 P CA -0.000 63.173 63.100 0.122 0.000 0.795 9 P CB 0.879 32.669 31.700 0.151 0.000 1.022 10 S N -1.791 113.944 115.700 0.058 0.000 2.656 10 S HA 0.478 4.895 4.470 -0.088 0.000 0.265 10 S C -1.107 173.529 174.600 0.060 0.000 1.132 10 S CA -0.917 57.307 58.200 0.040 0.000 0.819 10 S CB 0.207 63.435 63.200 0.046 0.000 1.119 10 S HN 0.262 nan 8.310 nan 0.000 0.476 11 I N 1.775 122.369 120.570 0.040 0.000 2.339 11 I HA 0.365 4.482 4.170 -0.088 0.000 0.290 11 I C -1.000 175.152 176.117 0.059 0.000 0.994 11 I CA -0.547 60.798 61.300 0.074 0.000 1.191 11 I CB 1.259 39.201 38.000 -0.096 0.000 1.343 11 I HN 0.539 nan 8.210 nan 0.000 0.458 12 D N 6.050 126.513 120.400 0.105 0.000 2.280 12 D HA 0.097 4.684 4.640 -0.088 0.000 0.243 12 D C -0.714 175.672 176.300 0.143 0.000 1.129 12 D CA 0.056 54.118 54.000 0.103 0.000 0.848 12 D CB 1.099 41.953 40.800 0.090 0.000 1.107 12 D HN 0.264 nan 8.370 nan 0.000 0.471 13 Y N 3.843 124.122 120.300 -0.034 0.000 2.717 13 Y HA 0.335 4.867 4.550 -0.030 0.000 0.329 13 Y C -0.951 174.917 175.900 -0.053 0.000 1.017 13 Y CA -1.329 56.739 58.100 -0.052 0.000 1.275 13 Y CB -0.259 38.162 38.460 -0.064 0.000 1.109 13 Y HN 0.162 nan 8.280 nan 0.000 0.511 14 I N 6.113 126.662 120.570 -0.035 0.000 2.371 14 I HA 0.285 4.402 4.170 -0.088 0.000 0.290 14 I C -0.376 175.554 176.117 -0.313 0.000 1.028 14 I CA -0.440 60.758 61.300 -0.170 0.000 1.345 14 I CB 1.288 39.236 38.000 -0.087 0.000 1.407 14 I HN 0.353 nan 8.210 nan 0.000 0.501 15 V N 7.063 126.749 119.914 -0.380 0.000 2.482 15 V HA 0.433 4.500 4.120 -0.088 0.000 0.295 15 V C -0.710 175.222 176.094 -0.269 0.000 1.026 15 V CA -0.563 61.510 62.300 -0.379 0.000 0.856 15 V CB 1.516 33.006 31.823 -0.555 0.000 1.001 15 V HN 0.715 nan 8.190 nan 0.000 0.424 16 Q N 5.572 125.263 119.800 -0.181 0.000 2.286 16 Q HA 0.635 4.922 4.340 -0.088 0.000 0.257 16 Q C -0.726 175.195 176.000 -0.133 0.000 0.941 16 Q CA -0.346 55.376 55.803 -0.135 0.000 0.912 16 Q CB 1.908 30.595 28.738 -0.084 0.000 1.192 16 Q HN 0.538 nan 8.270 nan 0.000 0.410 17 V N 1.567 121.407 119.914 -0.124 0.000 2.932 17 V HA 0.315 4.382 4.120 -0.088 0.000 0.307 17 V C -0.692 175.397 176.094 -0.009 0.000 1.147 17 V CA -0.934 61.317 62.300 -0.082 0.000 0.951 17 V CB 2.460 34.184 31.823 -0.166 0.000 1.031 17 V HN 0.648 nan 8.190 nan 0.000 0.426 18 E N 2.332 122.550 120.200 0.029 0.000 2.195 18 E HA 0.439 4.736 4.350 -0.088 0.000 0.271 18 E C 0.124 176.773 176.600 0.081 0.000 0.923 18 E CA -0.781 55.647 56.400 0.048 0.000 0.790 18 E CB 1.421 31.136 29.700 0.026 0.000 1.155 18 E HN 0.786 nan 8.360 nan 0.000 0.402 19 N N 1.145 119.895 118.700 0.083 0.000 2.754 19 N HA -0.260 4.427 4.740 -0.088 0.000 0.248 19 N C -0.953 174.625 175.510 0.114 0.000 1.093 19 N CA 0.103 53.196 53.050 0.072 0.000 0.699 19 N CB -1.442 37.071 38.487 0.043 0.000 1.016 19 N HN 0.413 nan 8.380 nan 0.000 0.552 20 F N 1.339 121.281 119.950 -0.013 0.000 2.616 20 F HA 0.314 4.793 4.527 -0.079 0.000 0.331 20 F C 1.242 177.035 175.800 -0.011 0.000 1.309 20 F CA 0.789 58.780 58.000 -0.015 0.000 1.068 20 F CB -0.826 38.161 39.000 -0.020 0.000 1.464 20 F HN 0.394 nan 8.300 nan 0.000 0.667 21 Q N 3.319 122.971 119.800 -0.246 0.000 2.779 21 Q HA 0.594 4.881 4.340 -0.088 0.000 0.187 21 Q C 0.146 175.820 176.000 -0.544 0.000 1.187 21 Q CA 0.783 56.400 55.803 -0.310 0.000 1.274 21 Q CB -0.574 28.075 28.738 -0.148 0.000 1.504 21 Q HN 1.072 nan 8.270 nan 0.000 0.683 22 Q N -3.516 116.094 119.800 -0.317 0.000 2.553 22 Q HA 0.612 4.899 4.340 -0.088 0.000 0.293 22 Q C 1.288 177.201 176.000 -0.146 0.000 1.038 22 Q CA 0.476 56.113 55.803 -0.276 0.000 0.777 22 Q CB 0.866 29.471 28.738 -0.221 0.000 1.487 22 Q HN 2.566 nan 8.270 nan 0.000 0.426 23 G N -1.260 107.479 108.800 -0.102 0.000 2.746 23 G HA2 -0.204 3.703 3.960 -0.088 0.000 0.236 23 G HA3 -0.204 3.703 3.960 -0.088 0.000 0.236 23 G C 1.226 176.103 174.900 -0.038 0.000 1.172 23 G CA 1.743 46.810 45.100 -0.056 0.000 0.736 23 G HN 2.149 nan 8.290 nan 0.000 0.519 24 V N -1.298 118.589 119.914 -0.046 0.000 4.175 24 V HA 0.835 4.902 4.120 -0.088 0.000 0.272 24 V C 1.508 177.602 176.094 0.000 0.000 1.171 24 V CA -0.194 62.094 62.300 -0.021 0.000 0.803 24 V CB 0.236 32.046 31.823 -0.021 0.000 1.223 24 V HN 0.698 nan 8.190 nan 0.000 0.413 25 V N 0.734 120.658 119.914 0.017 0.000 3.262 25 V HA 0.529 4.597 4.120 -0.088 0.000 0.313 25 V C -0.398 175.740 176.094 0.073 0.000 1.070 25 V CA -0.646 61.681 62.300 0.045 0.000 1.049 25 V CB 1.003 32.848 31.823 0.037 0.000 1.157 25 V HN 0.961 nan 8.190 nan 0.000 0.454 26 N N 1.408 120.173 118.700 0.109 0.000 2.616 26 N HA 0.289 4.976 4.740 -0.088 0.000 0.281 26 N C -1.387 174.180 175.510 0.094 0.000 1.145 26 N CA -0.680 52.462 53.050 0.154 0.000 0.919 26 N CB 1.985 40.684 38.487 0.353 0.000 1.509 26 N HN 0.476 nan 8.380 nan 0.000 0.537 27 R N 0.815 121.353 120.500 0.063 0.000 2.202 27 R HA 0.236 4.523 4.340 -0.088 0.000 0.334 27 R C 0.490 176.796 176.300 0.010 0.000 1.036 27 R CA -0.393 55.727 56.100 0.033 0.000 0.878 27 R CB 0.965 31.282 30.300 0.028 0.000 1.067 27 R HN 0.454 nan 8.270 nan 0.000 0.457 28 S N 1.483 117.175 115.700 -0.014 0.000 2.563 28 S HA -0.047 4.370 4.470 -0.088 0.000 0.284 28 S C 1.221 175.804 174.600 -0.028 0.000 1.331 28 S CA -0.011 58.158 58.200 -0.051 0.000 1.047 28 S CB 0.599 63.756 63.200 -0.072 0.000 0.859 28 S HN 0.678 nan 8.310 nan 0.000 0.514 29 E N 3.097 123.274 120.200 -0.039 0.000 2.413 29 E HA 0.240 4.537 4.350 -0.088 0.000 0.203 29 E C 0.657 177.243 176.600 -0.023 0.000 0.957 29 E CA -0.297 56.090 56.400 -0.022 0.000 0.950 29 E CB 0.386 30.075 29.700 -0.019 0.000 0.957 29 E HN 0.568 nan 8.360 nan 0.000 0.497 30 R N 0.648 121.123 120.500 -0.041 0.000 2.561 30 R HA 0.218 4.505 4.340 -0.088 0.000 0.266 30 R C -1.908 174.358 176.300 -0.057 0.000 1.091 30 R CA -0.501 55.578 56.100 -0.034 0.000 0.927 30 R CB 1.770 32.050 30.300 -0.033 0.000 1.240 30 R HN -0.039 nan 8.270 nan 0.000 0.449 31 D N 2.060 122.448 120.400 -0.019 0.000 2.493 31 D HA 0.531 5.118 4.640 -0.088 0.000 0.239 31 D C -0.971 175.356 176.300 0.045 0.000 1.049 31 D CA -0.580 53.420 54.000 -0.001 0.000 1.008 31 D CB 2.361 43.239 40.800 0.129 0.000 1.398 31 D HN 0.418 nan 8.370 nan 0.000 0.513 32 R N 0.299 120.858 120.500 0.099 0.000 2.633 32 R HA 0.330 4.617 4.340 -0.088 0.000 0.255 32 R C -1.724 174.685 176.300 0.182 0.000 1.106 32 R CA -0.636 55.523 56.100 0.100 0.000 0.959 32 R CB 1.473 31.790 30.300 0.029 0.000 1.259 32 R HN 0.274 nan 8.270 nan 0.000 0.453 33 K N 3.356 123.840 120.400 0.140 0.000 2.507 33 K HA 0.337 4.604 4.320 -0.088 0.000 0.251 33 K C -1.355 175.369 176.600 0.206 0.000 0.943 33 K CA -0.763 55.597 56.287 0.121 0.000 0.794 33 K CB 2.444 34.907 32.500 -0.062 0.000 1.188 33 K HN 0.666 nan 8.250 nan 0.000 0.428 34 Q N 1.065 121.006 119.800 0.236 0.000 2.534 34 Q HA 0.517 4.804 4.340 -0.088 0.000 0.290 34 Q C -3.012 173.156 176.000 0.279 0.000 0.991 34 Q CA -2.469 53.498 55.803 0.274 0.000 0.783 34 Q CB 2.137 30.963 28.738 0.146 0.000 1.470 34 Q HN 0.211 nan 8.270 nan 0.000 0.406 35 P HA 0.131 nan 4.420 nan 0.000 0.271 35 P C -0.529 176.852 177.300 0.136 0.000 1.216 35 P CA 0.415 63.588 63.100 0.121 0.000 0.771 35 P CB 1.037 32.733 31.700 -0.007 0.000 0.864 36 G N 0.523 109.395 108.800 0.121 0.000 2.735 36 G HA2 0.740 4.647 3.960 -0.088 0.000 0.301 36 G HA3 0.740 4.647 3.960 -0.088 0.000 0.301 36 G C -0.453 174.517 174.900 0.115 0.000 1.279 36 G CA -0.827 44.347 45.100 0.123 0.000 1.019 36 G HN 0.771 nan 8.290 nan 0.000 0.497 37 G N -0.892 107.979 108.800 0.118 0.000 3.014 37 G HA2 -0.067 3.840 3.960 -0.088 0.000 0.683 37 G HA3 -0.067 3.840 3.960 -0.088 0.000 0.683 37 G C 0.371 175.338 174.900 0.111 0.000 1.271 37 G CA 0.092 45.261 45.100 0.115 0.000 0.843 37 G HN 0.685 nan 8.290 nan 0.000 0.612 38 K N 0.731 121.190 120.400 0.098 0.000 2.032 38 K HA -0.107 4.160 4.320 -0.088 0.000 0.209 38 K C 2.809 179.446 176.600 0.062 0.000 1.048 38 K CA 1.980 58.317 56.287 0.083 0.000 0.927 38 K CB -0.278 32.267 32.500 0.074 0.000 0.712 38 K HN 0.725 nan 8.250 nan 0.000 0.441 39 G N 1.504 110.340 108.800 0.059 0.000 2.440 39 G HA2 -0.247 3.660 3.960 -0.088 0.000 0.218 39 G HA3 -0.247 3.660 3.960 -0.088 0.000 0.218 39 G C 1.516 176.445 174.900 0.048 0.000 1.154 39 G CA 0.732 45.855 45.100 0.038 0.000 0.767 39 G HN 0.162 nan 8.290 nan 0.000 0.552 40 I N 1.069 121.694 120.570 0.093 0.000 2.163 40 I HA -0.220 3.898 4.170 -0.088 0.000 0.243 40 I C 2.559 178.705 176.117 0.048 0.000 1.085 40 I CA 1.120 62.487 61.300 0.111 0.000 1.347 40 I CB -0.303 37.785 38.000 0.146 0.000 1.044 40 I HN 0.120 nan 8.210 nan 0.000 0.408 41 N N 0.673 119.400 118.700 0.044 0.000 2.104 41 N HA -0.151 4.536 4.740 -0.088 0.000 0.190 41 N C 1.901 177.297 175.510 -0.189 0.000 1.024 41 N CA 1.167 54.183 53.050 -0.057 0.000 0.853 41 N CB -0.727 37.788 38.487 0.048 0.000 1.008 41 N HN 0.177 nan 8.380 nan 0.000 0.424 42 V N 1.151 121.012 119.914 -0.088 0.000 2.332 42 V HA -0.212 3.855 4.120 -0.088 0.000 0.248 42 V C 2.272 178.316 176.094 -0.083 0.000 1.055 42 V CA 1.625 63.875 62.300 -0.083 0.000 1.038 42 V CB -0.599 31.215 31.823 -0.015 0.000 0.651 42 V HN 0.295 nan 8.190 nan 0.000 0.450 43 S N -0.761 114.908 115.700 -0.052 0.000 2.368 43 S HA -0.164 4.253 4.470 -0.088 0.000 0.224 43 S C 2.076 176.640 174.600 -0.061 0.000 1.029 43 S CA 1.365 59.541 58.200 -0.039 0.000 0.988 43 S CB -0.264 62.932 63.200 -0.006 0.000 0.838 43 S HN 0.548 nan 8.310 nan 0.000 0.462 44 R N 0.417 120.860 120.500 -0.095 0.000 2.075 44 R HA -0.002 4.285 4.340 -0.088 0.000 0.232 44 R C 2.180 178.365 176.300 -0.191 0.000 1.126 44 R CA 1.186 57.218 56.100 -0.114 0.000 0.963 44 R CB -0.543 29.704 30.300 -0.089 0.000 0.858 44 R HN 0.244 nan 8.270 nan 0.000 0.435 45 V N 1.406 121.115 119.914 -0.342 0.000 2.548 45 V HA -0.175 3.892 4.120 -0.088 0.000 0.249 45 V C 2.230 178.262 176.094 -0.104 0.000 1.055 45 V CA 1.379 63.496 62.300 -0.305 0.000 1.065 45 V CB -0.350 31.227 31.823 -0.409 0.000 0.681 45 V HN 0.263 nan 8.190 nan 0.000 0.462 46 L N -0.111 121.075 121.223 -0.063 0.000 2.046 46 L HA -0.194 4.093 4.340 -0.088 0.000 0.208 46 L C 2.600 179.497 176.870 0.044 0.000 1.077 46 L CA 1.606 56.463 54.840 0.029 0.000 0.747 46 L CB -0.492 41.579 42.059 0.021 0.000 0.896 46 L HN 0.273 nan 8.230 nan 0.000 0.432 47 K N 0.685 121.083 120.400 -0.004 0.000 2.032 47 K HA -0.188 4.079 4.320 -0.088 0.000 0.209 47 K C 2.125 178.718 176.600 -0.011 0.000 1.048 47 K CA 1.629 57.911 56.287 -0.009 0.000 0.927 47 K CB -0.141 32.350 32.500 -0.016 0.000 0.712 47 K HN 0.120 nan 8.250 nan 0.000 0.441 48 R N -0.074 120.422 120.500 -0.007 0.000 2.152 48 R HA -0.023 4.264 4.340 -0.088 0.000 0.232 48 R C 1.852 178.162 176.300 0.017 0.000 1.117 48 R CA 1.242 57.347 56.100 0.007 0.000 0.981 48 R CB -0.278 30.033 30.300 0.018 0.000 0.870 48 R HN 0.235 nan 8.270 nan 0.000 0.451 49 L N -0.298 120.951 121.223 0.044 0.000 2.591 49 L HA 0.190 4.477 4.340 -0.088 0.000 0.228 49 L C 0.902 177.760 176.870 -0.020 0.000 1.133 49 L CA 0.317 55.219 54.840 0.104 0.000 0.880 49 L CB 0.222 42.427 42.059 0.244 0.000 1.033 49 L HN 0.437 nan 8.230 nan 0.000 0.450 50 G N -0.210 108.512 108.800 -0.130 0.000 2.130 50 G HA2 -0.188 3.719 3.960 -0.088 0.000 0.216 50 G HA3 -0.188 3.719 3.960 -0.088 0.000 0.216 50 G C -0.054 174.489 174.900 -0.594 0.000 0.999 50 G CA -0.534 44.359 45.100 -0.344 0.000 0.686 50 G HN 0.451 nan 8.290 nan 0.000 0.515 51 H N 0.119 119.170 119.070 -0.031 0.000 2.679 51 H HA 0.406 4.908 4.556 -0.089 0.000 0.360 51 H C -0.194 175.101 175.328 -0.054 0.000 1.105 51 H CA -0.723 55.296 56.048 -0.048 0.000 1.196 51 H CB 1.632 31.362 29.762 -0.054 0.000 1.636 51 H HN 0.314 nan 8.280 nan 0.000 0.531 52 E N 1.522 121.751 120.200 0.049 0.000 2.351 52 E HA 0.378 4.675 4.350 -0.088 0.000 0.255 52 E C 0.268 176.843 176.600 -0.041 0.000 1.188 52 E CA -0.329 56.063 56.400 -0.013 0.000 0.940 52 E CB 1.447 31.124 29.700 -0.037 0.000 1.094 52 E HN 0.785 nan 8.360 nan 0.000 0.474 53 T N -2.251 112.251 114.554 -0.086 0.000 2.831 53 T HA 0.326 4.623 4.350 -0.088 0.000 0.333 53 T C -0.996 173.600 174.700 -0.173 0.000 1.684 53 T CA -1.098 60.914 62.100 -0.146 0.000 1.049 53 T CB 1.397 70.208 68.868 -0.095 0.000 1.518 53 T HN 0.335 nan 8.240 nan 0.000 0.491 54 K N 1.131 121.361 120.400 -0.283 0.000 2.339 54 K HA 0.722 4.989 4.320 -0.088 0.000 0.264 54 K C -0.313 176.189 176.600 -0.163 0.000 0.986 54 K CA -0.730 55.420 56.287 -0.229 0.000 0.866 54 K CB 1.165 33.458 32.500 -0.345 0.000 1.103 54 K HN 0.936 nan 8.250 nan 0.000 0.441 55 A N 5.522 128.271 122.820 -0.119 0.000 2.328 55 A HA 0.507 4.774 4.320 -0.088 0.000 0.284 55 A C -0.652 176.602 177.584 -0.550 0.000 1.160 55 A CA -0.600 51.317 52.037 -0.199 0.000 0.818 55 A CB 0.268 19.259 19.000 -0.014 0.000 1.087 55 A HN 0.752 nan 8.150 nan 0.000 0.504 56 L N 1.756 122.613 121.223 -0.611 0.000 2.303 56 L HA 0.906 5.193 4.340 -0.088 0.000 0.266 56 L C 0.728 177.022 176.870 -0.959 0.000 1.011 56 L CA -0.280 54.099 54.840 -0.768 0.000 0.818 56 L CB 2.257 44.113 42.059 -0.338 0.000 1.326 56 L HN 1.062 nan 8.230 nan 0.000 0.435 57 G N 0.043 108.336 108.800 -0.846 0.000 2.339 57 G HA2 0.172 4.079 3.960 -0.088 0.000 0.275 57 G HA3 0.172 4.079 3.960 -0.088 0.000 0.275 57 G C -1.923 172.815 174.900 -0.270 0.000 1.323 57 G CA -0.839 43.912 45.100 -0.581 0.000 0.927 57 G HN 0.304 nan 8.290 nan 0.000 0.486 58 F N 0.115 120.248 119.950 0.306 0.000 2.477 58 F HA 0.706 5.177 4.527 -0.092 0.000 0.335 58 F C -0.399 175.502 175.800 0.168 0.000 1.130 58 F CA -1.026 57.100 58.000 0.210 0.000 0.948 58 F CB 2.009 41.069 39.000 0.099 0.000 1.154 58 F HN 0.246 nan 8.300 nan 0.000 0.439 59 L N 2.288 123.687 121.223 0.293 0.000 2.354 59 L HA 0.936 5.223 4.340 -0.088 0.000 0.269 59 L C 0.025 176.919 176.870 0.039 0.000 1.005 59 L CA -0.764 54.115 54.840 0.066 0.000 0.819 59 L CB 1.965 43.951 42.059 -0.121 0.000 1.311 59 L HN 0.701 nan 8.230 nan 0.000 0.423 60 G N -0.445 108.355 108.800 -0.000 0.000 2.646 60 G HA2 0.639 4.546 3.960 -0.088 0.000 0.291 60 G HA3 0.639 4.546 3.960 -0.088 0.000 0.291 60 G C -0.569 174.319 174.900 -0.019 0.000 1.445 60 G CA 0.036 45.136 45.100 -0.000 0.000 0.814 60 G HN 0.954 nan 8.290 nan 0.000 0.495 61 G N -0.923 107.888 108.800 0.019 0.000 2.880 61 G HA2 0.119 4.026 3.960 -0.088 0.000 0.617 61 G HA3 0.119 4.026 3.960 -0.088 0.000 0.617 61 G C 0.801 175.723 174.900 0.037 0.000 1.493 61 G CA 0.495 45.629 45.100 0.057 0.000 0.916 61 G HN 2.085 nan 8.290 nan 0.000 0.553 62 F N -0.539 119.414 119.950 0.005 0.000 2.236 62 F HA -0.084 4.375 4.527 -0.112 0.000 0.302 62 F C 2.574 178.389 175.800 0.025 0.000 1.073 62 F CA 2.087 60.093 58.000 0.010 0.000 1.336 62 F CB -1.103 37.895 39.000 -0.004 0.000 1.040 62 F HN 0.777 nan 8.300 nan 0.000 0.507 63 T N -1.905 112.104 114.554 -0.910 0.000 2.777 63 T HA 0.014 4.311 4.350 -0.088 0.000 0.266 63 T C 2.216 176.794 174.700 -0.202 0.000 1.040 63 T CA 0.963 62.668 62.100 -0.658 0.000 1.141 63 T CB -1.406 67.073 68.868 -0.647 0.000 0.868 63 T HN 0.421 nan 8.240 nan 0.000 0.444 64 G N 1.330 110.035 108.800 -0.159 0.000 2.408 64 G HA2 0.087 3.994 3.960 -0.088 0.000 0.217 64 G HA3 0.087 3.994 3.960 -0.088 0.000 0.217 64 G C 1.920 176.769 174.900 -0.085 0.000 1.150 64 G CA 0.792 45.830 45.100 -0.105 0.000 0.776 64 G HN 0.720 nan 8.290 nan 0.000 0.542 65 A N 0.336 123.139 122.820 -0.028 0.000 1.883 65 A HA -0.110 4.157 4.320 -0.088 0.000 0.217 65 A C 2.175 179.762 177.584 0.004 0.000 1.186 65 A CA 1.860 53.898 52.037 0.002 0.000 0.624 65 A CB -0.825 18.214 19.000 0.065 0.000 0.822 65 A HN 0.545 nan 8.150 nan 0.000 0.444 66 Y N 0.916 121.166 120.300 -0.083 0.000 2.053 66 Y HA -0.257 4.269 4.550 -0.040 0.000 0.277 66 Y C 2.289 178.133 175.900 -0.094 0.000 1.159 66 Y CA 2.236 60.291 58.100 -0.074 0.000 1.125 66 Y CB -0.744 37.660 38.460 -0.093 0.000 0.969 66 Y HN 0.057 nan 8.280 nan 0.000 0.492 67 V N 1.509 121.310 119.914 -0.188 0.000 2.250 67 V HA -0.413 3.654 4.120 -0.088 0.000 0.250 67 V C 2.637 178.521 176.094 -0.351 0.000 1.060 67 V CA 2.575 64.686 62.300 -0.314 0.000 1.030 67 V CB -0.928 30.759 31.823 -0.227 0.000 0.643 67 V HN 0.467 nan 8.190 nan 0.000 0.445 68 R N 0.329 120.652 120.500 -0.295 0.000 2.091 68 R HA -0.250 4.037 4.340 -0.088 0.000 0.238 68 R C 2.229 178.428 176.300 -0.169 0.000 1.136 68 R CA 2.323 58.282 56.100 -0.235 0.000 0.959 68 R CB -0.468 29.729 30.300 -0.172 0.000 0.856 68 R HN 0.718 nan 8.270 nan 0.000 0.437 69 N N -0.054 118.544 118.700 -0.170 0.000 2.120 69 N HA -0.164 4.523 4.740 -0.088 0.000 0.188 69 N C 1.645 177.055 175.510 -0.167 0.000 1.024 69 N CA 1.809 54.780 53.050 -0.132 0.000 0.852 69 N CB -0.176 38.251 38.487 -0.100 0.000 1.003 69 N HN 0.311 nan 8.380 nan 0.000 0.424 70 A N 0.523 123.166 122.820 -0.295 0.000 1.902 70 A HA -0.038 4.229 4.320 -0.088 0.000 0.217 70 A C 2.269 179.759 177.584 -0.156 0.000 1.181 70 A CA 1.152 53.023 52.037 -0.278 0.000 0.623 70 A CB -0.820 17.885 19.000 -0.491 0.000 0.818 70 A HN 0.390 nan 8.150 nan 0.000 0.443 71 L N -0.894 120.241 121.223 -0.145 0.000 2.156 71 L HA -0.135 4.152 4.340 -0.088 0.000 0.208 71 L C 2.438 179.284 176.870 -0.040 0.000 1.095 71 L CA 1.237 56.038 54.840 -0.066 0.000 0.770 71 L CB -0.548 41.490 42.059 -0.035 0.000 0.914 71 L HN 0.444 nan 8.230 nan 0.000 0.439 72 E N -0.094 120.076 120.200 -0.050 0.000 2.204 72 E HA -0.171 4.126 4.350 -0.088 0.000 0.194 72 E C 2.041 178.625 176.600 -0.027 0.000 0.989 72 E CA 0.608 56.991 56.400 -0.028 0.000 0.824 72 E CB 0.168 29.851 29.700 -0.028 0.000 0.756 72 E HN 0.250 nan 8.360 nan 0.000 0.477 73 K N 0.949 121.325 120.400 -0.039 0.000 2.076 73 K HA -0.062 4.205 4.320 -0.088 0.000 0.204 73 K C 1.572 178.161 176.600 -0.019 0.000 1.051 73 K CA 0.861 57.132 56.287 -0.028 0.000 0.949 73 K CB -0.016 32.464 32.500 -0.034 0.000 0.726 73 K HN 0.189 nan 8.250 nan 0.000 0.443 74 E N 1.203 121.390 120.200 -0.020 0.000 2.526 74 E HA -0.078 4.219 4.350 -0.088 0.000 0.198 74 E C -0.602 175.992 176.600 -0.009 0.000 1.091 74 E CA -0.022 56.373 56.400 -0.008 0.000 0.880 74 E CB -0.104 29.595 29.700 -0.002 0.000 0.873 74 E HN 0.258 nan 8.360 nan 0.000 0.527 75 E N 0.180 120.373 120.200 -0.011 0.000 2.440 75 E HA -0.231 4.066 4.350 -0.088 0.000 0.246 75 E C -0.438 176.156 176.600 -0.009 0.000 1.165 75 E CA 0.233 56.627 56.400 -0.010 0.000 0.726 75 E CB -1.415 28.278 29.700 -0.011 0.000 1.271 75 E HN 0.408 nan 8.360 nan 0.000 0.397 76 I N 1.065 121.632 120.570 -0.004 0.000 2.342 76 I HA 0.173 4.290 4.170 -0.088 0.000 0.291 76 I C 1.499 177.620 176.117 0.007 0.000 1.010 76 I CA -0.144 61.156 61.300 -0.000 0.000 1.308 76 I CB 1.050 39.056 38.000 0.010 0.000 1.400 76 I HN 0.101 nan 8.210 nan 0.000 0.488 77 G N 7.327 116.119 108.800 -0.013 0.000 2.474 77 G HA2 0.346 4.253 3.960 -0.088 0.000 0.233 77 G HA3 0.346 4.253 3.960 -0.088 0.000 0.233 77 G C -0.503 174.404 174.900 0.011 0.000 1.278 77 G CA -0.090 44.998 45.100 -0.021 0.000 0.861 77 G HN 0.730 nan 8.290 nan 0.000 0.567 78 L N -1.633 119.610 121.223 0.033 0.000 2.775 78 L HA 0.852 5.139 4.340 -0.088 0.000 0.263 78 L C -0.462 176.459 176.870 0.085 0.000 1.017 78 L CA -1.049 53.848 54.840 0.095 0.000 0.891 78 L CB 1.943 44.147 42.059 0.242 0.000 1.482 78 L HN 0.609 nan 8.230 nan 0.000 0.410 79 S N 0.893 116.642 115.700 0.082 0.000 2.908 79 S HA 0.461 4.878 4.470 -0.088 0.000 0.140 79 S C -1.166 173.448 174.600 0.024 0.000 0.890 79 S CA -0.470 57.774 58.200 0.074 0.000 0.995 79 S CB -0.225 62.994 63.200 0.032 0.000 1.660 79 S HN 0.508 nan 8.310 nan 0.000 0.507 80 F N 1.875 121.840 119.950 0.024 0.000 2.375 80 F HA 0.594 5.072 4.527 -0.082 0.000 0.313 80 F C 0.842 176.687 175.800 0.076 0.000 1.176 80 F CA -0.690 57.330 58.000 0.034 0.000 1.142 80 F CB 0.682 39.701 39.000 0.031 0.000 1.275 80 F HN 0.289 nan 8.300 nan 0.000 0.544 81 I N 1.229 122.010 120.570 0.352 0.000 2.362 81 I HA 0.158 4.275 4.170 -0.088 0.000 0.289 81 I C -0.499 175.717 176.117 0.165 0.000 0.994 81 I CA -0.895 60.560 61.300 0.260 0.000 1.158 81 I CB 1.611 39.820 38.000 0.348 0.000 1.315 81 I HN 0.483 nan 8.210 nan 0.000 0.451 82 E N 6.802 127.016 120.200 0.024 0.000 2.415 82 E HA 0.189 4.486 4.350 -0.088 0.000 0.260 82 E C -0.904 175.533 176.600 -0.271 0.000 1.016 82 E CA -0.174 56.196 56.400 -0.049 0.000 0.924 82 E CB 0.666 30.358 29.700 -0.013 0.000 0.961 82 E HN 0.375 nan 8.360 nan 0.000 0.459 83 V N 2.494 122.282 119.914 -0.211 0.000 2.715 83 V HA 0.391 4.458 4.120 -0.088 0.000 0.310 83 V C 0.973 177.044 176.094 -0.038 0.000 1.054 83 V CA -0.607 61.539 62.300 -0.255 0.000 0.928 83 V CB 1.986 33.661 31.823 -0.245 0.000 1.007 83 V HN 0.755 nan 8.190 nan 0.000 0.437 84 E N 2.656 122.883 120.200 0.045 0.000 2.396 84 E HA 0.008 4.305 4.350 -0.088 0.000 0.200 84 E C 0.903 177.524 176.600 0.035 0.000 1.023 84 E CA 1.004 57.433 56.400 0.047 0.000 0.857 84 E CB -0.741 28.996 29.700 0.062 0.000 0.775 84 E HN 0.972 nan 8.360 nan 0.000 0.525 85 G N 0.555 109.371 108.800 0.026 0.000 2.616 85 G HA2 0.177 4.084 3.960 -0.088 0.000 0.268 85 G HA3 0.177 4.084 3.960 -0.088 0.000 0.268 85 G C -1.116 173.799 174.900 0.025 0.000 1.213 85 G CA -0.535 44.582 45.100 0.028 0.000 0.926 85 G HN -0.069 nan 8.290 nan 0.000 0.523 86 D N 0.022 120.436 120.400 0.023 0.000 2.373 86 D HA 0.397 4.984 4.640 -0.088 0.000 0.227 86 D C 0.415 176.700 176.300 -0.026 0.000 1.091 86 D CA 0.023 54.023 54.000 0.000 0.000 0.840 86 D CB 0.784 41.598 40.800 0.023 0.000 1.060 86 D HN 0.186 nan 8.370 nan 0.000 0.502 87 T N 2.578 117.103 114.554 -0.048 0.000 2.903 87 T HA -0.039 4.258 4.350 -0.088 0.000 0.299 87 T C 0.814 175.477 174.700 -0.062 0.000 1.041 87 T CA 0.164 62.239 62.100 -0.040 0.000 1.138 87 T CB 0.166 68.997 68.868 -0.062 0.000 1.040 87 T HN 0.367 nan 8.240 nan 0.000 0.524 88 R N 2.514 123.003 120.500 -0.019 0.000 2.726 88 R HA 0.569 4.856 4.340 -0.088 0.000 0.272 88 R C -0.420 175.860 176.300 -0.033 0.000 1.097 88 R CA -0.581 55.508 56.100 -0.017 0.000 1.198 88 R CB 0.484 30.794 30.300 0.016 0.000 1.114 88 R HN 0.543 nan 8.270 nan 0.000 0.550 89 I N 1.531 122.089 120.570 -0.021 0.000 2.439 89 I HA 0.232 4.349 4.170 -0.088 0.000 0.285 89 I C -0.937 175.199 176.117 0.032 0.000 1.021 89 I CA -0.991 60.300 61.300 -0.015 0.000 1.091 89 I CB 1.863 39.838 38.000 -0.043 0.000 1.242 89 I HN 0.612 nan 8.210 nan 0.000 0.439 90 N N 6.657 125.388 118.700 0.050 0.000 2.469 90 N HA 0.249 4.936 4.740 -0.088 0.000 0.253 90 N C -0.563 174.992 175.510 0.075 0.000 0.970 90 N CA -0.430 52.654 53.050 0.056 0.000 0.940 90 N CB 2.434 40.950 38.487 0.050 0.000 1.128 90 N HN 0.184 nan 8.380 nan 0.000 0.503 91 V N 3.165 123.119 119.914 0.067 0.000 2.370 91 V HA 0.078 4.145 4.120 -0.088 0.000 0.257 91 V C 0.752 176.818 176.094 -0.047 0.000 1.064 91 V CA -0.257 62.062 62.300 0.031 0.000 0.975 91 V CB -0.335 31.501 31.823 0.023 0.000 1.067 91 V HN 0.351 nan 8.190 nan 0.000 0.485 92 K N 6.124 126.480 120.400 -0.072 0.000 2.206 92 K HA 0.454 4.721 4.320 -0.088 0.000 0.268 92 K C -0.343 176.162 176.600 -0.159 0.000 1.111 92 K CA -0.163 56.073 56.287 -0.085 0.000 0.955 92 K CB 0.714 33.185 32.500 -0.048 0.000 1.406 92 K HN 0.589 nan 8.250 nan 0.000 0.427 93 I N 3.158 123.618 120.570 -0.184 0.000 2.496 93 I HA 0.082 4.199 4.170 -0.088 0.000 0.285 93 I C 0.372 176.384 176.117 -0.174 0.000 1.080 93 I CA 0.014 61.153 61.300 -0.267 0.000 1.404 93 I CB 0.428 38.185 38.000 -0.404 0.000 1.403 93 I HN 0.300 nan 8.210 nan 0.000 0.539 94 K N 3.949 124.248 120.400 -0.169 0.000 2.281 94 K HA 0.846 5.113 4.320 -0.088 0.000 0.242 94 K C 0.139 176.692 176.600 -0.078 0.000 0.971 94 K CA -0.666 55.563 56.287 -0.098 0.000 0.834 94 K CB 2.478 34.928 32.500 -0.083 0.000 1.181 94 K HN 0.860 nan 8.250 nan 0.000 0.435 95 G N -0.315 108.465 108.800 -0.034 0.000 2.520 95 G HA2 0.099 4.006 3.960 -0.088 0.000 0.067 95 G HA3 0.099 4.006 3.960 -0.088 0.000 0.067 95 G C -0.022 174.884 174.900 0.009 0.000 0.977 95 G CA 0.107 45.201 45.100 -0.010 0.000 1.152 95 G HN 0.443 nan 8.290 nan 0.000 0.479 96 K N -0.504 119.912 120.400 0.027 0.000 2.361 96 K HA 0.521 4.788 4.320 -0.088 0.000 0.194 96 K C 1.130 177.750 176.600 0.034 0.000 1.032 96 K CA 1.638 57.942 56.287 0.028 0.000 1.048 96 K CB -0.044 32.475 32.500 0.031 0.000 0.842 96 K HN 0.545 nan 8.250 nan 0.000 0.526 97 Q N 0.703 120.529 119.800 0.044 0.000 3.180 97 Q HA 0.134 4.421 4.340 -0.088 0.000 0.317 97 Q C -1.336 174.692 176.000 0.046 0.000 0.824 97 Q CA -0.327 55.506 55.803 0.050 0.000 0.926 97 Q CB 0.999 29.778 28.738 0.068 0.000 1.487 97 Q HN 0.611 nan 8.270 nan 0.000 0.389 98 E N 2.324 122.536 120.200 0.020 0.000 2.905 98 E HA -0.072 4.225 4.350 -0.088 0.000 0.240 98 E C -0.110 176.498 176.600 0.013 0.000 0.990 98 E CA 0.583 56.983 56.400 0.000 0.000 0.954 98 E CB 0.518 30.214 29.700 -0.007 0.000 0.908 98 E HN 0.396 nan 8.360 nan 0.000 0.532 99 T N 0.847 115.408 114.554 0.011 0.000 2.922 99 T HA 0.754 5.051 4.350 -0.088 0.000 0.281 99 T C 0.003 174.705 174.700 0.003 0.000 1.005 99 T CA -0.229 61.890 62.100 0.032 0.000 0.982 99 T CB 1.750 70.673 68.868 0.091 0.000 1.158 99 T HN 0.496 nan 8.240 nan 0.000 0.566 100 E N -0.592 119.619 120.200 0.018 0.000 2.429 100 E HA 0.716 5.013 4.350 -0.088 0.000 0.276 100 E C -1.607 175.007 176.600 0.024 0.000 0.953 100 E CA -0.993 55.413 56.400 0.010 0.000 0.787 100 E CB 1.776 31.485 29.700 0.014 0.000 1.307 100 E HN 0.999 nan 8.360 nan 0.000 0.458 101 L N 1.790 123.027 121.223 0.023 0.000 2.617 101 L HA 0.437 4.724 4.340 -0.088 0.000 0.259 101 L C -1.685 175.206 176.870 0.036 0.000 0.995 101 L CA -0.628 54.233 54.840 0.035 0.000 0.899 101 L CB 1.497 43.581 42.059 0.041 0.000 1.181 101 L HN 0.545 nan 8.230 nan 0.000 0.437 102 N N 2.167 120.887 118.700 0.034 0.000 2.499 102 N HA 0.642 5.329 4.740 -0.088 0.000 0.281 102 N C 0.313 175.844 175.510 0.034 0.000 1.098 102 N CA 0.182 53.254 53.050 0.035 0.000 0.979 102 N CB 1.631 40.138 38.487 0.034 0.000 1.121 102 N HN 0.696 nan 8.380 nan 0.000 0.466 103 G N -0.029 108.791 108.800 0.034 0.000 2.507 103 G HA2 0.207 4.114 3.960 -0.088 0.000 0.271 103 G HA3 0.207 4.114 3.960 -0.088 0.000 0.271 103 G C -0.308 174.610 174.900 0.029 0.000 1.189 103 G CA -0.443 44.674 45.100 0.030 0.000 0.859 103 G HN 0.422 nan 8.290 nan 0.000 0.542 104 T N 1.407 115.977 114.554 0.027 0.000 2.829 104 T HA 0.385 4.682 4.350 -0.088 0.000 0.293 104 T C 1.003 175.721 174.700 0.031 0.000 0.970 104 T CA 0.349 62.465 62.100 0.027 0.000 1.168 104 T CB 0.549 69.432 68.868 0.025 0.000 0.911 104 T HN 0.858 nan 8.240 nan 0.000 0.535 105 A N 7.183 130.024 122.820 0.036 0.000 2.555 105 A HA 0.337 4.604 4.320 -0.088 0.000 0.233 105 A C -0.782 176.828 177.584 0.043 0.000 1.060 105 A CA -0.995 51.070 52.037 0.047 0.000 0.759 105 A CB -0.231 18.803 19.000 0.056 0.000 0.995 105 A HN 0.607 nan 8.150 nan 0.000 0.506 106 P HA 0.235 nan 4.420 nan 0.000 0.335 106 P C -0.611 176.710 177.300 0.035 0.000 1.416 106 P CA 0.186 63.310 63.100 0.040 0.000 0.828 106 P CB 0.237 31.964 31.700 0.045 0.000 1.966 107 L N -0.975 120.263 121.223 0.026 0.000 2.439 107 L HA 0.436 4.723 4.340 -0.088 0.000 0.270 107 L C -0.621 176.250 176.870 0.003 0.000 0.972 107 L CA -0.717 54.132 54.840 0.015 0.000 0.836 107 L CB 1.612 43.679 42.059 0.014 0.000 1.255 107 L HN 0.083 nan 8.230 nan 0.000 0.404 108 I N 2.835 123.394 120.570 -0.018 0.000 2.389 108 I HA 0.354 4.471 4.170 -0.088 0.000 0.288 108 I C 0.074 176.153 176.117 -0.064 0.000 0.999 108 I CA -0.490 60.771 61.300 -0.064 0.000 1.129 108 I CB 1.582 39.457 38.000 -0.207 0.000 1.288 108 I HN 0.412 nan 8.210 nan 0.000 0.444 109 K N 4.581 124.925 120.400 -0.094 0.000 2.202 109 K HA 0.169 4.436 4.320 -0.088 0.000 0.264 109 K C 1.184 177.646 176.600 -0.231 0.000 1.010 109 K CA -0.502 55.638 56.287 -0.245 0.000 0.940 109 K CB 1.196 33.425 32.500 -0.452 0.000 0.983 109 K HN 0.524 nan 8.250 nan 0.000 0.475 110 K N 1.996 122.305 120.400 -0.151 0.000 2.059 110 K HA -0.263 4.004 4.320 -0.088 0.000 0.212 110 K C 1.050 177.603 176.600 -0.080 0.000 1.050 110 K CA 2.283 58.519 56.287 -0.085 0.000 0.927 110 K CB 0.109 32.571 32.500 -0.062 0.000 0.714 110 K HN 0.485 nan 8.250 nan 0.000 0.447 111 E N -0.462 119.649 120.200 -0.149 0.000 2.265 111 E HA -0.164 4.133 4.350 -0.088 0.000 0.196 111 E C 1.574 178.172 176.600 -0.004 0.000 0.996 111 E CA 1.565 57.909 56.400 -0.094 0.000 0.832 111 E CB -0.386 29.233 29.700 -0.134 0.000 0.756 111 E HN 0.634 nan 8.360 nan 0.000 0.491 112 H N -0.396 118.633 119.070 -0.069 0.000 2.329 112 H HA 0.094 4.597 4.556 -0.088 0.000 0.306 112 H C 1.409 176.759 175.328 0.036 0.000 1.062 112 H CA 0.880 56.858 56.048 -0.117 0.000 1.364 112 H CB 0.261 29.768 29.762 -0.425 0.000 1.409 112 H HN -0.043 nan 8.280 nan 0.000 0.519 113 V N 1.366 121.363 119.914 0.139 0.000 3.546 113 V HA -0.136 3.931 4.120 -0.088 0.000 0.272 113 V C 1.581 177.789 176.094 0.190 0.000 1.228 113 V CA 1.232 63.692 62.300 0.267 0.000 1.184 113 V CB -0.308 31.609 31.823 0.157 0.000 0.886 113 V HN 0.381 nan 8.190 nan 0.000 0.508 114 Q N -0.018 119.874 119.800 0.152 0.000 2.404 114 Q HA 0.330 4.617 4.340 -0.088 0.000 0.262 114 Q C 1.942 178.005 176.000 0.106 0.000 0.846 114 Q CA 1.018 56.881 55.803 0.100 0.000 0.978 114 Q CB 0.082 28.851 28.738 0.053 0.000 1.156 114 Q HN 0.412 nan 8.270 nan 0.000 0.548 115 A N 0.423 123.328 122.820 0.143 0.000 2.067 115 A HA 0.049 4.316 4.320 -0.088 0.000 0.217 115 A C 1.734 179.396 177.584 0.130 0.000 1.156 115 A CA 0.976 53.090 52.037 0.128 0.000 0.683 115 A CB -0.408 18.684 19.000 0.154 0.000 0.808 115 A HN 0.402 nan 8.150 nan 0.000 0.455 116 L N 0.075 121.408 121.223 0.183 0.000 1.973 116 L HA -0.035 4.252 4.340 -0.088 0.000 0.208 116 L C 2.203 179.108 176.870 0.059 0.000 1.073 116 L CA 1.764 56.680 54.840 0.127 0.000 0.746 116 L CB -0.865 41.299 42.059 0.174 0.000 0.891 116 L HN 0.377 nan 8.230 nan 0.000 0.433 117 L N -0.175 121.092 121.223 0.073 0.000 2.137 117 L HA -0.272 4.015 4.340 -0.088 0.000 0.213 117 L C 2.570 179.451 176.870 0.018 0.000 1.085 117 L CA 1.851 56.714 54.840 0.038 0.000 0.760 117 L CB -0.776 41.313 42.059 0.049 0.000 0.893 117 L HN 0.541 nan 8.230 nan 0.000 0.434 118 E N -0.041 120.180 120.200 0.035 0.000 2.268 118 E HA -0.220 4.077 4.350 -0.088 0.000 0.195 118 E C 2.108 178.712 176.600 0.006 0.000 0.995 118 E CA 0.775 57.189 56.400 0.023 0.000 0.836 118 E CB 0.141 29.865 29.700 0.040 0.000 0.763 118 E HN 0.590 nan 8.360 nan 0.000 0.491 119 Q N 0.064 119.865 119.800 0.002 0.000 2.137 119 Q HA -0.065 4.222 4.340 -0.088 0.000 0.198 119 Q C 2.405 178.355 176.000 -0.084 0.000 0.960 119 Q CA 0.829 56.620 55.803 -0.021 0.000 0.847 119 Q CB 0.029 28.761 28.738 -0.011 0.000 0.915 119 Q HN 0.374 nan 8.270 nan 0.000 0.448 120 L N 1.009 122.174 121.223 -0.097 0.000 2.187 120 L HA -0.172 4.115 4.340 -0.088 0.000 0.213 120 L C 2.545 179.334 176.870 -0.135 0.000 1.100 120 L CA 1.483 56.230 54.840 -0.155 0.000 0.765 120 L CB -1.186 40.811 42.059 -0.104 0.000 0.904 120 L HN 0.400 nan 8.230 nan 0.000 0.437 121 T N -3.380 111.127 114.554 -0.078 0.000 2.977 121 T HA -0.172 4.125 4.350 -0.088 0.000 0.271 121 T C 1.403 176.066 174.700 -0.062 0.000 1.105 121 T CA 1.233 63.299 62.100 -0.056 0.000 1.116 121 T CB -0.216 68.636 68.868 -0.027 0.000 0.878 121 T HN 0.433 nan 8.240 nan 0.000 0.509 122 E N 0.694 120.843 120.200 -0.086 0.000 2.230 122 E HA 0.268 4.565 4.350 -0.088 0.000 0.192 122 E C 0.535 177.077 176.600 -0.096 0.000 0.987 122 E CA -0.212 56.148 56.400 -0.066 0.000 0.841 122 E CB -0.277 29.401 29.700 -0.037 0.000 0.783 122 E HN 0.497 nan 8.360 nan 0.000 0.481 123 L N 2.086 123.187 121.223 -0.203 0.000 2.613 123 L HA -0.136 4.151 4.340 -0.088 0.000 0.304 123 L C 0.483 177.308 176.870 -0.074 0.000 1.266 123 L CA 1.013 55.724 54.840 -0.215 0.000 0.868 123 L CB 0.046 41.958 42.059 -0.245 0.000 1.111 123 L HN 0.184 nan 8.230 nan 0.000 0.515 124 E N 1.494 121.681 120.200 -0.021 0.000 2.392 124 E HA 0.267 4.564 4.350 -0.088 0.000 0.269 124 E C -0.994 175.619 176.600 0.022 0.000 0.924 124 E CA -1.172 55.232 56.400 0.007 0.000 0.784 124 E CB 2.095 31.810 29.700 0.026 0.000 1.292 124 E HN 0.345 nan 8.360 nan 0.000 0.447 125 K N 0.118 120.530 120.400 0.021 0.000 2.511 125 K HA 0.045 4.312 4.320 -0.088 0.000 0.280 125 K C 0.686 177.308 176.600 0.037 0.000 1.008 125 K CA 1.480 57.784 56.287 0.029 0.000 1.050 125 K CB -0.075 32.439 32.500 0.023 0.000 0.889 125 K HN 0.723 nan 8.250 nan 0.000 0.484 126 G N 2.851 111.681 108.800 0.050 0.000 2.213 126 G HA2 -0.221 3.686 3.960 -0.088 0.000 0.236 126 G HA3 -0.221 3.686 3.960 -0.088 0.000 0.236 126 G C -0.172 174.759 174.900 0.053 0.000 0.991 126 G CA 0.198 45.322 45.100 0.040 0.000 0.629 126 G HN 0.711 nan 8.290 nan 0.000 0.517 127 D N -0.352 120.098 120.400 0.083 0.000 2.377 127 D HA 0.586 5.173 4.640 -0.088 0.000 0.245 127 D C 0.365 176.758 176.300 0.155 0.000 1.196 127 D CA 0.113 54.194 54.000 0.134 0.000 0.962 127 D CB 1.579 42.478 40.800 0.166 0.000 1.127 127 D HN 0.246 nan 8.370 nan 0.000 0.471 128 V N 1.345 121.381 119.914 0.203 0.000 2.709 128 V HA 0.381 4.448 4.120 -0.088 0.000 0.308 128 V C -1.008 175.227 176.094 0.234 0.000 1.062 128 V CA -0.837 61.593 62.300 0.218 0.000 0.901 128 V CB 2.018 33.925 31.823 0.140 0.000 1.003 128 V HN 0.274 nan 8.190 nan 0.000 0.425 129 L N 6.092 127.426 121.223 0.184 0.000 2.349 129 L HA 0.733 5.020 4.340 -0.088 0.000 0.278 129 L C -0.716 176.209 176.870 0.092 0.000 0.996 129 L CA -0.140 54.767 54.840 0.112 0.000 0.825 129 L CB 1.843 43.915 42.059 0.021 0.000 1.243 129 L HN 0.429 nan 8.230 nan 0.000 0.412 130 V N 6.591 126.545 119.914 0.066 0.000 2.398 130 V HA 0.489 4.556 4.120 -0.088 0.000 0.286 130 V C -0.200 175.854 176.094 -0.067 0.000 1.026 130 V CA -0.498 61.821 62.300 0.032 0.000 0.868 130 V CB 1.488 33.343 31.823 0.053 0.000 0.982 130 V HN 0.577 nan 8.190 nan 0.000 0.443 131 L N 5.012 126.135 121.223 -0.168 0.000 2.342 131 L HA 0.905 5.192 4.340 -0.088 0.000 0.276 131 L C -0.010 176.622 176.870 -0.397 0.000 0.997 131 L CA -0.299 54.298 54.840 -0.405 0.000 0.838 131 L CB 1.517 43.137 42.059 -0.732 0.000 1.224 131 L HN 0.752 nan 8.230 nan 0.000 0.416 132 A N 2.338 125.031 122.820 -0.213 0.000 2.556 132 A HA 0.979 5.247 4.320 -0.088 0.000 0.294 132 A C -0.116 177.524 177.584 0.093 0.000 1.091 132 A CA -0.191 51.813 52.037 -0.055 0.000 0.704 132 A CB 1.888 20.884 19.000 -0.005 0.000 1.300 132 A HN 0.970 nan 8.150 nan 0.000 0.406 133 G N -0.035 108.844 108.800 0.132 0.000 2.692 133 G HA2 0.293 4.200 3.960 -0.088 0.000 0.686 133 G HA3 0.293 4.200 3.960 -0.088 0.000 0.686 133 G C -0.084 174.941 174.900 0.208 0.000 1.243 133 G CA -0.271 44.920 45.100 0.152 0.000 0.782 133 G HN 1.580 nan 8.290 nan 0.000 0.625 134 S N -1.160 114.614 115.700 0.124 0.000 2.580 134 S HA 0.460 4.877 4.470 -0.088 0.000 0.266 134 S C 0.804 175.424 174.600 0.033 0.000 1.354 134 S CA -0.087 58.156 58.200 0.073 0.000 1.008 134 S CB 1.442 64.669 63.200 0.044 0.000 0.898 134 S HN 1.175 nan 8.310 nan 0.000 0.555 135 V N 3.222 123.102 119.914 -0.058 0.000 2.472 135 V HA 0.317 4.384 4.120 -0.088 0.000 0.290 135 V C -2.194 173.880 176.094 -0.034 0.000 1.037 135 V CA -1.915 60.322 62.300 -0.104 0.000 0.908 135 V CB 1.075 32.745 31.823 -0.255 0.000 0.985 135 V HN 0.670 nan 8.190 nan 0.000 0.454 136 P HA 0.099 nan 4.420 nan 0.000 0.267 136 P C 0.708 178.012 177.300 0.005 0.000 1.209 136 P CA -0.151 62.965 63.100 0.026 0.000 0.763 136 P CB 0.342 32.082 31.700 0.066 0.000 0.816 137 Q N 2.640 122.442 119.800 0.003 0.000 2.376 137 Q HA -0.135 4.152 4.340 -0.088 0.000 0.211 137 Q C 0.741 176.739 176.000 -0.002 0.000 0.986 137 Q CA 0.867 56.667 55.803 -0.006 0.000 0.886 137 Q CB -0.432 28.304 28.738 -0.003 0.000 0.927 137 Q HN 0.454 nan 8.270 nan 0.000 0.457 141 Q N 0.748 120.506 119.800 -0.071 0.000 2.518 141 Q HA 0.029 4.316 4.340 -0.088 0.000 0.217 141 Q C 1.131 177.077 176.000 -0.089 0.000 0.974 141 Q CA 1.433 57.177 55.803 -0.099 0.000 0.971 141 Q CB -0.260 28.437 28.738 -0.068 0.000 0.988 141 Q HN 0.739 nan 8.270 nan 0.000 0.536 142 T N -4.426 110.089 114.554 -0.066 0.000 3.044 142 T HA 0.087 4.385 4.350 -0.088 0.000 0.260 142 T C 1.546 176.236 174.700 -0.017 0.000 1.019 142 T CA -0.306 61.779 62.100 -0.025 0.000 0.921 142 T CB -0.041 68.825 68.868 -0.005 0.000 1.053 142 T HN 0.070 nan 8.240 nan 0.000 0.533 143 I N 1.247 121.777 120.570 -0.067 0.000 2.315 143 I HA -0.144 3.973 4.170 -0.088 0.000 0.251 143 I C 1.765 177.938 176.117 0.094 0.000 1.125 143 I CA 1.376 62.660 61.300 -0.027 0.000 1.392 143 I CB -0.484 37.465 38.000 -0.085 0.000 1.065 143 I HN 0.431 nan 8.210 nan 0.000 0.424 144 Y N -0.383 119.922 120.300 0.008 0.000 2.314 144 Y HA -0.160 4.336 4.550 -0.090 0.000 0.293 144 Y C 2.759 178.654 175.900 -0.008 0.000 1.129 144 Y CA 0.600 58.699 58.100 -0.002 0.000 1.201 144 Y CB -0.253 38.205 38.460 -0.004 0.000 0.999 144 Y HN 0.146 nan 8.280 nan 0.000 0.541 145 R N 0.942 121.535 120.500 0.155 0.000 2.073 145 R HA -0.101 4.186 4.340 -0.088 0.000 0.234 145 R C 1.049 177.384 176.300 0.058 0.000 1.134 145 R CA 1.067 57.215 56.100 0.080 0.000 0.952 145 R CB -0.213 30.119 30.300 0.054 0.000 0.850 145 R HN 0.109 nan 8.270 nan 0.000 0.433 149 Q N 2.026 121.822 119.800 -0.006 0.000 1.956 149 Q HA -0.031 4.256 4.340 -0.088 0.000 0.208 149 Q C 1.998 177.990 176.000 -0.013 0.000 0.998 149 Q CA 2.459 58.258 55.803 -0.008 0.000 0.855 149 Q CB -0.785 27.953 28.738 0.000 0.000 0.928 149 Q HN 0.673 nan 8.270 nan 0.000 0.418 150 I N 0.564 121.127 120.570 -0.011 0.000 2.145 150 I HA -0.375 3.743 4.170 -0.088 0.000 0.244 150 I C 2.407 178.506 176.117 -0.031 0.000 1.075 150 I CA 1.327 62.616 61.300 -0.019 0.000 1.332 150 I CB -0.804 37.184 38.000 -0.020 0.000 1.033 150 I HN 0.435 nan 8.210 nan 0.000 0.410 151 A N 0.912 123.710 122.820 -0.036 0.000 1.845 151 A HA -0.213 4.054 4.320 -0.088 0.000 0.215 151 A C 2.373 179.940 177.584 -0.029 0.000 1.195 151 A CA 1.702 53.712 52.037 -0.044 0.000 0.616 151 A CB -0.528 18.445 19.000 -0.045 0.000 0.832 151 A HN 0.318 nan 8.150 nan 0.000 0.443 152 K N 0.167 120.551 120.400 -0.028 0.000 2.063 152 K HA -0.188 4.079 4.320 -0.088 0.000 0.208 152 K C 1.616 178.208 176.600 -0.013 0.000 1.048 152 K CA 1.558 57.831 56.287 -0.023 0.000 0.928 152 K CB -0.338 32.143 32.500 -0.031 0.000 0.713 152 K HN 0.853 nan 8.250 nan 0.000 0.442 153 E N 0.974 121.166 120.200 -0.014 0.000 2.527 153 E HA -0.142 4.155 4.350 -0.088 0.000 0.204 153 E C 0.546 177.141 176.600 -0.009 0.000 1.132 153 E CA 0.546 56.941 56.400 -0.009 0.000 0.905 153 E CB -0.111 29.584 29.700 -0.009 0.000 0.875 153 E HN 0.230 nan 8.360 nan 0.000 0.548 154 R N -0.336 120.158 120.500 -0.009 0.000 2.616 154 R HA 0.197 4.484 4.340 -0.088 0.000 0.427 154 R C 0.706 177.009 176.300 0.005 0.000 1.030 154 R CA 0.146 56.241 56.100 -0.008 0.000 1.133 154 R CB 1.128 31.414 30.300 -0.025 0.000 1.444 154 R HN 0.258 nan 8.270 nan 0.000 0.578 155 G N 1.170 109.978 108.800 0.014 0.000 2.180 155 G HA2 -0.364 3.543 3.960 -0.088 0.000 0.263 155 G HA3 -0.364 3.543 3.960 -0.088 0.000 0.263 155 G C 0.284 175.218 174.900 0.056 0.000 0.989 155 G CA 0.447 45.566 45.100 0.033 0.000 0.692 155 G HN 0.521 nan 8.290 nan 0.000 0.526 156 A N -0.603 122.245 122.820 0.046 0.000 2.302 156 A HA 0.718 4.985 4.320 -0.088 0.000 0.285 156 A C -0.214 177.446 177.584 0.126 0.000 1.105 156 A CA -0.450 51.635 52.037 0.080 0.000 0.816 156 A CB 0.695 19.713 19.000 0.030 0.000 1.067 156 A HN 1.121 nan 8.150 nan 0.000 0.489 157 F N 2.679 122.644 119.950 0.024 0.000 2.404 157 F HA 0.492 4.965 4.527 -0.089 0.000 0.358 157 F C -0.285 175.545 175.800 0.050 0.000 1.120 157 F CA -0.132 57.894 58.000 0.044 0.000 1.144 157 F CB 1.023 40.050 39.000 0.045 0.000 1.133 157 F HN 0.269 nan 8.300 nan 0.000 0.495 158 V N 6.234 126.011 119.914 -0.228 0.000 2.370 158 V HA 0.712 4.779 4.120 -0.088 0.000 0.283 158 V C -0.063 175.951 176.094 -0.133 0.000 1.023 158 V CA -0.714 61.523 62.300 -0.106 0.000 0.857 158 V CB 0.998 32.755 31.823 -0.109 0.000 0.985 158 V HN 0.913 nan 8.190 nan 0.000 0.443 159 A N 4.971 127.836 122.820 0.075 0.000 2.331 159 A HA 0.891 5.158 4.320 -0.088 0.000 0.320 159 A C -0.829 176.779 177.584 0.040 0.000 1.138 159 A CA -0.533 51.620 52.037 0.193 0.000 0.790 159 A CB 1.549 20.821 19.000 0.455 0.000 1.206 159 A HN 0.657 nan 8.150 nan 0.000 0.470 160 V N 1.909 121.801 119.914 -0.038 0.000 2.604 160 V HA 0.525 4.592 4.120 -0.088 0.000 0.305 160 V C -1.106 174.915 176.094 -0.122 0.000 1.043 160 V CA -0.469 61.748 62.300 -0.138 0.000 0.888 160 V CB 2.087 33.805 31.823 -0.176 0.000 0.995 160 V HN 0.927 nan 8.190 nan 0.000 0.429 161 D N 2.317 122.655 120.400 -0.103 0.000 2.346 161 D HA 0.610 5.197 4.640 -0.088 0.000 0.255 161 D C -0.175 176.124 176.300 -0.001 0.000 1.276 161 D CA 0.134 54.104 54.000 -0.050 0.000 0.941 161 D CB 1.354 42.150 40.800 -0.006 0.000 1.199 161 D HN 0.664 nan 8.370 nan 0.000 0.537 162 T N -0.102 114.468 114.554 0.025 0.000 2.564 162 T HA 0.850 5.147 4.350 -0.088 0.000 0.265 162 T C -0.858 173.877 174.700 0.058 0.000 0.908 162 T CA -0.705 61.456 62.100 0.103 0.000 1.166 162 T CB 1.213 70.230 68.868 0.249 0.000 1.497 162 T HN 0.303 nan 8.240 nan 0.000 0.484 163 S N -1.565 114.176 115.700 0.068 0.000 2.622 163 S HA 0.666 5.083 4.470 -0.088 0.000 0.275 163 S C -0.075 174.548 174.600 0.038 0.000 1.112 163 S CA -0.258 57.964 58.200 0.036 0.000 0.837 163 S CB 0.937 64.149 63.200 0.020 0.000 1.082 163 S HN 2.190 nan 8.310 nan 0.000 0.456 164 G N 1.407 110.224 108.800 0.029 0.000 2.681 164 G HA2 -0.179 3.728 3.960 -0.088 0.000 0.220 164 G HA3 -0.179 3.728 3.960 -0.088 0.000 0.220 164 G C 0.461 175.389 174.900 0.047 0.000 1.353 164 G CA 0.849 45.964 45.100 0.024 0.000 0.872 164 G HN 1.426 nan 8.290 nan 0.000 0.557 165 E N -0.131 120.077 120.200 0.014 0.000 2.136 165 E HA -0.182 4.115 4.350 -0.088 0.000 0.202 165 E C 2.826 179.456 176.600 0.050 0.000 1.019 165 E CA 2.738 59.144 56.400 0.011 0.000 0.819 165 E CB -0.482 29.194 29.700 -0.039 0.000 0.739 165 E HN 1.352 nan 8.360 nan 0.000 0.458 166 A N 0.918 123.748 122.820 0.017 0.000 1.873 166 A HA -0.227 4.040 4.320 -0.088 0.000 0.218 166 A C 2.204 179.850 177.584 0.103 0.000 1.193 166 A CA 1.775 53.817 52.037 0.009 0.000 0.629 166 A CB -0.915 18.060 19.000 -0.042 0.000 0.826 166 A HN 0.429 nan 8.150 nan 0.000 0.447 167 L N -1.093 120.194 121.223 0.106 0.000 2.046 167 L HA -0.176 4.111 4.340 -0.088 0.000 0.208 167 L C 2.412 179.323 176.870 0.068 0.000 1.077 167 L CA 2.653 57.544 54.840 0.086 0.000 0.747 167 L CB -0.837 41.249 42.059 0.045 0.000 0.896 167 L HN 0.617 nan 8.230 nan 0.000 0.432 168 H N -0.200 118.870 119.070 -0.001 0.000 2.352 168 H HA -0.136 4.367 4.556 -0.089 0.000 0.299 168 H C 1.835 177.160 175.328 -0.005 0.000 1.097 168 H CA 1.875 57.917 56.048 -0.010 0.000 1.311 168 H CB 0.326 30.079 29.762 -0.015 0.000 1.377 168 H HN 0.409 nan 8.280 nan 0.000 0.504 169 E N 0.206 120.519 120.200 0.187 0.000 2.274 169 E HA -0.053 4.244 4.350 -0.088 0.000 0.194 169 E C 2.528 179.169 176.600 0.068 0.000 0.996 169 E CA 0.387 56.861 56.400 0.124 0.000 0.840 169 E CB -0.013 29.735 29.700 0.079 0.000 0.772 169 E HN 0.343 nan 8.360 nan 0.000 0.491 170 V N 1.416 121.369 119.914 0.065 0.000 2.667 170 V HA -0.171 3.896 4.120 -0.088 0.000 0.252 170 V C 2.441 178.531 176.094 -0.006 0.000 1.065 170 V CA 0.828 63.157 62.300 0.049 0.000 1.083 170 V CB -0.554 31.312 31.823 0.072 0.000 0.692 170 V HN 0.206 nan 8.190 nan 0.000 0.468 171 L N 0.773 121.972 121.223 -0.041 0.000 2.013 171 L HA -0.245 4.042 4.340 -0.088 0.000 0.212 171 L C 2.745 179.582 176.870 -0.056 0.000 1.073 171 L CA 1.947 56.741 54.840 -0.077 0.000 0.753 171 L CB -0.928 41.048 42.059 -0.138 0.000 0.890 171 L HN 0.404 nan 8.230 nan 0.000 0.432 172 A N -0.232 122.567 122.820 -0.035 0.000 2.125 172 A HA -0.072 4.195 4.320 -0.088 0.000 0.219 172 A C 2.381 179.955 177.584 -0.017 0.000 1.156 172 A CA 1.498 53.523 52.037 -0.020 0.000 0.671 172 A CB -0.498 18.501 19.000 -0.001 0.000 0.794 172 A HN 0.445 nan 8.150 nan 0.000 0.459 173 A N -0.896 121.915 122.820 -0.015 0.000 2.167 173 A HA 0.208 4.475 4.320 -0.088 0.000 0.214 173 A C 0.970 178.535 177.584 -0.032 0.000 1.151 173 A CA 0.777 52.804 52.037 -0.015 0.000 0.735 173 A CB -0.342 18.656 19.000 -0.004 0.000 0.802 173 A HN 0.492 nan 8.150 nan 0.000 0.467 174 K N -1.061 119.312 120.400 -0.044 0.000 3.585 174 K HA -0.104 4.163 4.320 -0.088 0.000 0.275 174 K C -2.664 173.889 176.600 -0.079 0.000 1.026 174 K CA 0.502 56.754 56.287 -0.058 0.000 0.800 174 K CB -1.728 30.744 32.500 -0.046 0.000 1.401 174 K HN 0.479 nan 8.250 nan 0.000 0.453 175 P HA 0.021 nan 4.420 nan 0.000 0.272 175 P C 0.317 177.516 177.300 -0.168 0.000 1.230 175 P CA -0.116 62.907 63.100 -0.129 0.000 0.788 175 P CB 1.079 32.706 31.700 -0.120 0.000 0.949 176 S N 0.122 115.651 115.700 -0.285 0.000 2.436 176 S HA 0.055 4.472 4.470 -0.088 0.000 0.228 176 S C 0.352 174.856 174.600 -0.160 0.000 1.014 176 S CA 0.874 58.828 58.200 -0.409 0.000 0.950 176 S CB -0.457 62.044 63.200 -1.165 0.000 0.784 176 S HN 0.588 nan 8.310 nan 0.000 0.504 177 F N 1.266 121.051 119.950 -0.276 0.000 2.604 177 F HA 0.608 5.081 4.527 -0.089 0.000 0.316 177 F C -1.542 174.196 175.800 -0.104 0.000 1.136 177 F CA -1.769 56.170 58.000 -0.102 0.000 0.989 177 F CB 1.156 40.216 39.000 0.100 0.000 1.258 177 F HN 0.022 nan 8.300 nan 0.000 0.451 178 I N 2.421 122.445 120.570 -0.911 0.000 2.865 178 I HA 0.574 4.691 4.170 -0.088 0.000 0.302 178 I C -1.452 174.055 176.117 -1.017 0.000 1.140 178 I CA -0.909 59.949 61.300 -0.736 0.000 1.021 178 I CB 2.547 40.317 38.000 -0.382 0.000 1.233 178 I HN 0.699 nan 8.210 nan 0.000 0.427 179 K N 4.404 124.427 120.400 -0.628 0.000 3.271 179 K HA 0.399 4.666 4.320 -0.088 0.000 0.192 179 K C -2.604 173.874 176.600 -0.203 0.000 1.108 179 K CA -1.480 54.547 56.287 -0.432 0.000 0.902 179 K CB 0.778 33.099 32.500 -0.299 0.000 0.889 179 K HN 0.498 nan 8.250 nan 0.000 0.520 180 P HA -0.020 nan 4.420 nan 0.000 0.267 180 P C -0.817 176.443 177.300 -0.067 0.000 1.209 180 P CA -0.066 62.968 63.100 -0.110 0.000 0.763 180 P CB 0.333 31.962 31.700 -0.118 0.000 0.816 181 N N 2.136 120.823 118.700 -0.022 0.000 2.371 181 N HA -0.100 4.587 4.740 -0.088 0.000 0.243 181 N C 1.638 177.137 175.510 -0.018 0.000 1.287 181 N CA -0.263 52.811 53.050 0.040 0.000 0.911 181 N CB -0.195 38.353 38.487 0.102 0.000 1.142 181 N HN 0.462 nan 8.380 nan 0.000 0.451 182 H N -0.984 117.924 119.070 -0.270 0.000 2.492 182 H HA -0.180 4.323 4.556 -0.089 0.000 0.296 182 H C 0.624 175.737 175.328 -0.358 0.000 1.095 182 H CA 1.716 57.478 56.048 -0.477 0.000 1.281 182 H CB -0.500 28.727 29.762 -0.892 0.000 1.374 182 H HN 0.649 nan 8.280 nan 0.000 0.545 183 H N 1.128 119.839 119.070 -0.598 0.000 2.306 183 H HA 0.031 4.534 4.556 -0.088 0.000 0.307 183 H C 2.088 177.269 175.328 -0.245 0.000 1.061 183 H CA 1.190 56.956 56.048 -0.471 0.000 1.359 183 H CB 0.042 29.564 29.762 -0.401 0.000 1.407 183 H HN 0.488 nan 8.280 nan 0.000 0.517 184 E N 0.414 120.595 120.200 -0.031 0.000 2.187 184 E HA -0.189 4.108 4.350 -0.088 0.000 0.199 184 E C 2.106 178.664 176.600 -0.071 0.000 1.004 184 E CA 0.859 57.234 56.400 -0.042 0.000 0.813 184 E CB -0.090 29.588 29.700 -0.036 0.000 0.736 184 E HN 0.076 nan 8.360 nan 0.000 0.468 185 L N 0.735 121.894 121.223 -0.108 0.000 2.141 185 L HA -0.141 4.146 4.340 -0.088 0.000 0.209 185 L C 2.243 179.031 176.870 -0.137 0.000 1.094 185 L CA 1.949 56.714 54.840 -0.125 0.000 0.763 185 L CB -0.442 41.530 42.059 -0.145 0.000 0.908 185 L HN 0.071 nan 8.230 nan 0.000 0.437 186 S N -1.645 113.971 115.700 -0.140 0.000 2.395 186 S HA -0.186 4.231 4.470 -0.088 0.000 0.225 186 S C 1.873 176.425 174.600 -0.080 0.000 1.027 186 S CA 0.854 58.977 58.200 -0.129 0.000 0.965 186 S CB -0.614 62.521 63.200 -0.108 0.000 0.812 186 S HN 0.609 nan 8.310 nan 0.000 0.482 187 E N 0.178 120.345 120.200 -0.056 0.000 2.516 187 E HA 0.028 4.325 4.350 -0.088 0.000 0.199 187 E C 1.532 178.130 176.600 -0.003 0.000 1.069 187 E CA 0.338 56.720 56.400 -0.030 0.000 0.876 187 E CB -0.002 29.680 29.700 -0.029 0.000 0.843 187 E HN 0.546 nan 8.360 nan 0.000 0.530 188 L N -0.993 120.214 121.223 -0.026 0.000 2.435 188 L HA 0.109 4.396 4.340 -0.088 0.000 0.195 188 L C 1.402 178.255 176.870 -0.029 0.000 1.072 188 L CA 0.561 55.392 54.840 -0.016 0.000 0.833 188 L CB 0.294 42.312 42.059 -0.069 0.000 1.081 188 L HN -0.071 nan 8.230 nan 0.000 0.485 189 V N 0.616 120.484 119.914 -0.076 0.000 3.544 189 V HA 0.050 4.117 4.120 -0.088 0.000 0.304 189 V C 1.380 177.430 176.094 -0.072 0.000 1.256 189 V CA 0.724 62.973 62.300 -0.086 0.000 1.232 189 V CB -1.597 30.102 31.823 -0.206 0.000 1.065 189 V HN 0.614 nan 8.190 nan 0.000 0.423 190 S N 1.235 116.916 115.700 -0.030 0.000 3.237 190 S HA -0.244 4.173 4.470 -0.088 0.000 0.329 190 S C 0.038 174.610 174.600 -0.047 0.000 0.881 190 S CA 1.234 59.422 58.200 -0.020 0.000 1.297 190 S CB -0.745 62.464 63.200 0.015 0.000 0.866 190 S HN 0.830 nan 8.310 nan 0.000 0.473 191 K N 1.597 121.945 120.400 -0.087 0.000 2.583 191 K HA 0.496 4.763 4.320 -0.088 0.000 0.260 191 K C -2.944 173.582 176.600 -0.122 0.000 0.931 191 K CA -1.598 54.627 56.287 -0.103 0.000 0.849 191 K CB 1.459 33.870 32.500 -0.149 0.000 1.347 191 K HN 0.003 nan 8.250 nan 0.000 0.425 192 P HA 0.273 nan 4.420 nan 0.000 0.272 192 P C -0.667 176.567 177.300 -0.109 0.000 1.230 192 P CA -0.099 62.955 63.100 -0.077 0.000 0.788 192 P CB 0.767 32.444 31.700 -0.038 0.000 0.949 193 I N 0.090 120.587 120.570 -0.123 0.000 2.969 193 I HA 0.578 4.695 4.170 -0.088 0.000 0.307 193 I C 0.515 176.577 176.117 -0.092 0.000 1.149 193 I CA -0.561 60.662 61.300 -0.129 0.000 1.008 193 I CB 2.149 40.025 38.000 -0.207 0.000 1.232 193 I HN 0.429 nan 8.210 nan 0.000 0.435 194 A N 1.836 124.636 122.820 -0.032 0.000 1.592 194 A HA 0.201 4.468 4.320 -0.088 0.000 0.195 194 A C 0.513 178.193 177.584 0.159 0.000 1.632 194 A CA 0.287 52.348 52.037 0.040 0.000 1.481 194 A CB -0.317 18.710 19.000 0.046 0.000 1.388 194 A HN 0.546 nan 8.150 nan 0.000 0.540 195 S N -0.029 115.765 115.700 0.158 0.000 2.580 195 S HA 0.282 4.699 4.470 -0.088 0.000 0.266 195 S C 1.278 176.121 174.600 0.405 0.000 1.354 195 S CA 0.235 58.561 58.200 0.209 0.000 1.008 195 S CB 0.380 63.650 63.200 0.117 0.000 0.898 195 S HN 0.866 nan 8.310 nan 0.000 0.555 196 I N 1.139 121.861 120.570 0.253 0.000 3.111 196 I HA 0.036 4.153 4.170 -0.088 0.000 0.272 196 I C 1.213 177.440 176.117 0.183 0.000 1.268 196 I CA 1.270 62.648 61.300 0.130 0.000 1.467 196 I CB -0.065 37.754 38.000 -0.302 0.000 1.087 196 I HN 0.612 nan 8.210 nan 0.000 0.467 197 E N 0.406 120.689 120.200 0.139 0.000 2.364 197 E HA -0.096 4.201 4.350 -0.088 0.000 0.196 197 E C 1.261 177.940 176.600 0.131 0.000 0.990 197 E CA 0.259 56.722 56.400 0.106 0.000 0.886 197 E CB -0.057 29.680 29.700 0.061 0.000 0.866 197 E HN 0.335 nan 8.360 nan 0.000 0.493 198 D N -0.501 119.991 120.400 0.153 0.000 2.371 198 D HA 0.012 4.599 4.640 -0.088 0.000 0.234 198 D C 0.833 177.227 176.300 0.156 0.000 1.049 198 D CA 0.683 54.763 54.000 0.133 0.000 0.907 198 D CB 0.204 41.058 40.800 0.090 0.000 0.891 198 D HN 0.167 nan 8.370 nan 0.000 0.531 199 A N -0.714 122.219 122.820 0.190 0.000 2.263 199 A HA 0.168 4.435 4.320 -0.088 0.000 0.200 199 A C 2.020 179.706 177.584 0.170 0.000 1.428 199 A CA 0.059 52.202 52.037 0.177 0.000 1.050 199 A CB -0.263 18.807 19.000 0.117 0.000 1.226 199 A HN 0.272 nan 8.150 nan 0.000 0.501 200 I N -1.079 119.572 120.570 0.135 0.000 2.163 200 I HA -0.078 4.039 4.170 -0.088 0.000 0.243 200 I C -0.765 175.360 176.117 0.012 0.000 1.085 200 I CA 1.341 62.682 61.300 0.068 0.000 1.347 200 I CB -1.954 36.079 38.000 0.054 0.000 1.044 200 I HN 0.032 nan 8.210 nan 0.000 0.408 201 P HA -0.171 nan 4.420 nan 0.000 0.215 201 P C 1.556 178.692 177.300 -0.274 0.000 1.153 201 P CA 1.779 64.771 63.100 -0.181 0.000 0.853 201 P CB -0.307 31.224 31.700 -0.281 0.000 0.788 202 H N -1.594 117.464 119.070 -0.020 0.000 2.436 202 H HA 0.049 4.552 4.556 -0.088 0.000 0.294 202 H C 1.956 177.253 175.328 -0.052 0.000 1.048 202 H CA 0.732 56.758 56.048 -0.036 0.000 1.353 202 H CB -0.695 29.044 29.762 -0.040 0.000 1.414 202 H HN -0.011 nan 8.280 nan 0.000 0.536 203 V N 1.109 121.050 119.914 0.045 0.000 2.871 203 V HA -0.177 3.890 4.120 -0.088 0.000 0.256 203 V C 2.369 178.432 176.094 -0.052 0.000 1.082 203 V CA 1.371 63.657 62.300 -0.023 0.000 1.105 203 V CB -0.024 31.778 31.823 -0.035 0.000 0.713 203 V HN 0.204 nan 8.190 nan 0.000 0.473 204 Q N 0.205 119.977 119.800 -0.046 0.000 2.046 204 Q HA -0.147 4.140 4.340 -0.088 0.000 0.200 204 Q C 2.433 178.400 176.000 -0.055 0.000 0.975 204 Q CA 1.805 57.577 55.803 -0.052 0.000 0.836 204 Q CB -0.447 28.259 28.738 -0.053 0.000 0.896 204 Q HN 0.457 nan 8.270 nan 0.000 0.428 205 R N -0.063 120.399 120.500 -0.064 0.000 2.081 205 R HA -0.121 4.166 4.340 -0.088 0.000 0.235 205 R C 2.133 178.404 176.300 -0.049 0.000 1.131 205 R CA 1.357 57.423 56.100 -0.057 0.000 0.960 205 R CB -0.479 29.783 30.300 -0.063 0.000 0.856 205 R HN 0.368 nan 8.270 nan 0.000 0.436 206 L N 0.362 121.554 121.223 -0.052 0.000 2.046 206 L HA -0.188 4.099 4.340 -0.088 0.000 0.208 206 L C 2.543 179.373 176.870 -0.067 0.000 1.077 206 L CA 1.278 56.080 54.840 -0.065 0.000 0.747 206 L CB -0.374 41.638 42.059 -0.079 0.000 0.896 206 L HN 0.173 nan 8.230 nan 0.000 0.432 207 I N -0.181 120.349 120.570 -0.068 0.000 2.286 207 I HA -0.210 3.907 4.170 -0.088 0.000 0.248 207 I C 2.529 178.622 176.117 -0.040 0.000 1.115 207 I CA 1.417 62.681 61.300 -0.060 0.000 1.392 207 I CB -0.794 37.169 38.000 -0.062 0.000 1.065 207 I HN 0.302 nan 8.210 nan 0.000 0.418 208 G N 0.155 108.932 108.800 -0.037 0.000 2.509 208 G HA2 -0.181 3.726 3.960 -0.088 0.000 0.218 208 G HA3 -0.181 3.726 3.960 -0.088 0.000 0.218 208 G C 1.384 176.268 174.900 -0.027 0.000 1.124 208 G CA 0.310 45.393 45.100 -0.028 0.000 0.776 208 G HN 0.453 nan 8.290 nan 0.000 0.547 209 E N -0.529 119.650 120.200 -0.035 0.000 2.502 209 E HA 0.265 4.562 4.350 -0.088 0.000 0.194 209 E C 1.760 178.341 176.600 -0.032 0.000 1.062 209 E CA 0.276 56.656 56.400 -0.034 0.000 0.867 209 E CB 0.173 29.848 29.700 -0.042 0.000 0.888 209 E HN 0.432 nan 8.360 nan 0.000 0.510 210 G N 1.241 110.022 108.800 -0.032 0.000 2.260 210 G HA2 -0.192 3.715 3.960 -0.088 0.000 0.179 210 G HA3 -0.192 3.715 3.960 -0.088 0.000 0.179 210 G C 0.231 175.109 174.900 -0.037 0.000 1.002 210 G CA -0.592 44.491 45.100 -0.028 0.000 0.677 210 G HN 0.137 nan 8.290 nan 0.000 0.486 211 I N 1.887 122.427 120.570 -0.050 0.000 2.452 211 I HA 0.173 4.290 4.170 -0.088 0.000 0.287 211 I C 1.610 177.703 176.117 -0.040 0.000 1.079 211 I CA 0.145 61.407 61.300 -0.063 0.000 1.387 211 I CB 1.405 39.351 38.000 -0.089 0.000 1.404 211 I HN 0.355 nan 8.210 nan 0.000 0.522 212 E N 4.547 124.737 120.200 -0.017 0.000 2.072 212 E HA -0.131 4.166 4.350 -0.088 0.000 0.191 212 E C 0.105 176.758 176.600 0.088 0.000 0.985 212 E CA 0.946 57.378 56.400 0.053 0.000 0.801 212 E CB 0.379 30.133 29.700 0.089 0.000 0.750 212 E HN 0.756 nan 8.360 nan 0.000 0.452 213 S N -0.678 115.082 115.700 0.099 0.000 2.533 213 S HA 0.581 4.998 4.470 -0.088 0.000 0.271 213 S C -0.738 173.811 174.600 -0.084 0.000 1.143 213 S CA -1.027 57.199 58.200 0.042 0.000 0.891 213 S CB 1.519 65.006 63.200 0.480 0.000 1.105 213 S HN 0.169 nan 8.310 nan 0.000 0.468 214 I N 2.247 122.564 120.570 -0.422 0.000 2.499 214 I HA 0.467 4.584 4.170 -0.088 0.000 0.288 214 I C -1.558 174.326 176.117 -0.390 0.000 1.048 214 I CA -0.846 60.208 61.300 -0.409 0.000 1.062 214 I CB 2.041 39.850 38.000 -0.317 0.000 1.238 214 I HN 0.601 nan 8.210 nan 0.000 0.426 215 L N 8.356 129.425 121.223 -0.257 0.000 2.345 215 L HA 0.552 4.839 4.340 -0.088 0.000 0.274 215 L C -1.099 175.738 176.870 -0.056 0.000 0.999 215 L CA -0.376 54.468 54.840 0.007 0.000 0.849 215 L CB 1.444 43.658 42.059 0.259 0.000 1.220 215 L HN 0.322 nan 8.230 nan 0.000 0.422 216 V N 4.197 124.117 119.914 0.010 0.000 2.313 216 V HA 0.447 4.514 4.120 -0.088 0.000 0.278 216 V C 0.184 176.386 176.094 0.180 0.000 1.017 216 V CA -0.447 61.882 62.300 0.048 0.000 0.823 216 V CB 1.408 33.251 31.823 0.035 0.000 1.010 216 V HN 0.870 nan 8.190 nan 0.000 0.443 217 S N 4.389 120.173 115.700 0.140 0.000 2.499 217 S HA 0.492 4.909 4.470 -0.088 0.000 0.275 217 S C -0.392 174.331 174.600 0.205 0.000 1.257 217 S CA -0.383 57.931 58.200 0.191 0.000 1.050 217 S CB 0.299 63.566 63.200 0.113 0.000 0.937 217 S HN 0.382 nan 8.310 nan 0.000 0.490 218 F N 3.001 122.882 119.950 -0.116 0.000 2.669 218 F HA 0.486 4.960 4.527 -0.088 0.000 0.353 218 F C 1.648 177.215 175.800 -0.389 0.000 1.192 218 F CA -0.390 57.349 58.000 -0.436 0.000 1.317 218 F CB -1.476 37.351 39.000 -0.289 0.000 1.652 218 F HN 1.043 nan 8.300 nan 0.000 0.608 219 A N 0.936 123.720 122.820 -0.061 0.000 5.081 219 A HA -0.310 3.957 4.320 -0.088 0.000 0.368 219 A C 1.628 179.245 177.584 0.056 0.000 1.534 219 A CA 1.743 53.813 52.037 0.056 0.000 0.697 219 A CB -1.690 17.384 19.000 0.123 0.000 1.537 219 A HN 0.813 nan 8.150 nan 0.000 0.423 220 G N -2.149 106.679 108.800 0.046 0.000 2.873 220 G HA2 0.506 4.413 3.960 -0.088 0.000 0.340 220 G HA3 0.506 4.413 3.960 -0.088 0.000 0.340 220 G C -0.210 174.724 174.900 0.057 0.000 1.171 220 G CA 1.380 46.519 45.100 0.065 0.000 1.113 220 G HN 1.034 nan 8.290 nan 0.000 0.471 221 D N 0.768 121.210 120.400 0.069 0.000 3.681 221 D HA 0.091 4.678 4.640 -0.088 0.000 0.467 221 D C 0.908 177.267 176.300 0.098 0.000 0.526 221 D CA 1.476 55.510 54.000 0.057 0.000 0.914 221 D CB -0.355 40.469 40.800 0.041 0.000 1.556 221 D HN 1.283 nan 8.370 nan 0.000 0.221 222 G N 0.173 109.039 108.800 0.109 0.000 2.255 222 G HA2 0.544 4.451 3.960 -0.088 0.000 0.216 222 G HA3 0.544 4.451 3.960 -0.088 0.000 0.216 222 G C -1.193 173.718 174.900 0.019 0.000 1.307 222 G CA 0.104 45.251 45.100 0.079 0.000 1.162 222 G HN 1.149 nan 8.290 nan 0.000 0.494 223 A N -1.456 121.262 122.820 -0.171 0.000 2.594 223 A HA 0.809 5.076 4.320 -0.088 0.000 0.296 223 A C -1.642 175.890 177.584 -0.086 0.000 1.061 223 A CA 0.105 52.130 52.037 -0.021 0.000 0.689 223 A CB 1.725 20.730 19.000 0.008 0.000 1.280 223 A HN 2.247 nan 8.150 nan 0.000 0.406 224 L N 1.475 122.749 121.223 0.086 0.000 2.322 224 L HA 0.892 5.179 4.340 -0.088 0.000 0.281 224 L C -1.252 175.617 176.870 -0.001 0.000 1.014 224 L CA -0.560 54.308 54.840 0.046 0.000 0.815 224 L CB 1.201 43.355 42.059 0.158 0.000 1.247 224 L HN 0.702 nan 8.230 nan 0.000 0.421 225 F N 4.691 124.433 119.950 -0.346 0.000 2.495 225 F HA 0.850 5.323 4.527 -0.089 0.000 0.327 225 F C -0.607 175.006 175.800 -0.313 0.000 1.103 225 F CA -0.300 57.476 58.000 -0.374 0.000 0.949 225 F CB 1.748 40.365 39.000 -0.638 0.000 1.142 225 F HN 0.681 nan 8.300 nan 0.000 0.457 226 A N 3.675 125.903 122.820 -0.986 0.000 2.422 226 A HA 0.793 5.060 4.320 -0.088 0.000 0.302 226 A C -1.214 175.966 177.584 -0.675 0.000 1.041 226 A CA -0.002 51.694 52.037 -0.568 0.000 0.708 226 A CB 1.368 20.192 19.000 -0.293 0.000 1.257 226 A HN 1.121 nan 8.150 nan 0.000 0.414 227 S N 0.257 115.820 115.700 -0.228 0.000 2.776 227 S HA 0.724 5.141 4.470 -0.088 0.000 0.292 227 S C 0.870 175.493 174.600 0.040 0.000 1.187 227 S CA 0.057 58.235 58.200 -0.035 0.000 0.834 227 S CB 1.075 64.421 63.200 0.244 0.000 1.199 227 S HN 1.997 nan 8.310 nan 0.000 0.514 228 A N -0.092 122.771 122.820 0.072 0.000 2.121 228 A HA 0.266 4.533 4.320 -0.088 0.000 0.218 228 A C 1.873 179.507 177.584 0.083 0.000 1.154 228 A CA 1.718 53.792 52.037 0.062 0.000 0.679 228 A CB -1.559 17.477 19.000 0.060 0.000 0.795 228 A HN 1.289 nan 8.150 nan 0.000 0.458 229 E N -0.494 119.782 120.200 0.127 0.000 2.445 229 E HA 0.420 4.717 4.350 -0.088 0.000 0.189 229 E C 1.076 177.769 176.600 0.154 0.000 1.069 229 E CA 0.988 57.470 56.400 0.137 0.000 0.871 229 E CB -1.324 28.474 29.700 0.164 0.000 0.991 229 E HN 2.054 nan 8.360 nan 0.000 0.481 233 H N 0.299 119.536 119.070 0.277 0.000 2.595 233 H HA 0.934 5.437 4.556 -0.088 0.000 0.346 233 H C -1.732 173.741 175.328 0.242 0.000 1.181 233 H CA -0.806 55.320 56.048 0.131 0.000 1.242 233 H CB 2.097 31.863 29.762 0.006 0.000 1.652 233 H HN 0.710 nan 8.280 nan 0.000 0.548 234 V N 3.511 122.961 119.914 -0.772 0.000 2.891 234 V HA 0.201 4.268 4.120 -0.088 0.000 0.304 234 V C -0.728 175.030 176.094 -0.559 0.000 1.171 234 V CA -1.171 60.921 62.300 -0.347 0.000 0.943 234 V CB 2.029 33.826 31.823 -0.043 0.000 1.037 234 V HN 0.859 nan 8.190 nan 0.000 0.427 235 N N 1.344 119.976 118.700 -0.114 0.000 2.508 235 N HA 0.542 5.229 4.740 -0.088 0.000 0.285 235 N C -0.492 175.030 175.510 0.021 0.000 1.144 235 N CA -0.344 52.725 53.050 0.032 0.000 0.978 235 N CB 2.329 40.907 38.487 0.151 0.000 1.180 235 N HN 0.435 nan 8.380 nan 0.000 0.484 236 V N 3.252 123.195 119.914 0.049 0.000 2.614 236 V HA 0.071 4.138 4.120 -0.088 0.000 0.291 236 V C -1.150 175.021 176.094 0.128 0.000 1.049 236 V CA -1.044 61.294 62.300 0.064 0.000 1.038 236 V CB 0.932 32.796 31.823 0.068 0.000 0.980 236 V HN 0.594 nan 8.190 nan 0.000 0.481 237 P HA -0.222 nan 4.420 nan 0.000 0.222 237 P C 0.521 177.977 177.300 0.259 0.000 1.155 237 P CA 1.961 65.211 63.100 0.249 0.000 0.890 237 P CB 0.020 31.974 31.700 0.422 0.000 0.790 238 S N -2.727 113.214 115.700 0.402 0.000 2.881 238 S HA 0.205 4.622 4.470 -0.088 0.000 0.852 238 S C -0.149 174.387 174.600 -0.107 0.000 0.877 238 S CA 0.229 58.563 58.200 0.222 0.000 1.464 238 S CB -1.447 61.808 63.200 0.091 0.000 1.049 238 S HN 0.670 nan 8.310 nan 0.000 0.322 239 G N 1.852 110.464 108.800 -0.315 0.000 2.342 239 G HA2 0.650 4.557 3.960 -0.088 0.000 0.297 239 G HA3 0.650 4.557 3.960 -0.088 0.000 0.297 239 G C -0.837 173.786 174.900 -0.461 0.000 1.313 239 G CA 0.575 45.168 45.100 -0.844 0.000 0.830 239 G HN 1.558 nan 8.290 nan 0.000 0.506 240 E N -0.573 119.400 120.200 -0.379 0.000 2.220 240 E HA 0.495 4.792 4.350 -0.088 0.000 0.272 240 E C 0.246 176.929 176.600 0.137 0.000 1.099 240 E CA -0.081 56.274 56.400 -0.074 0.000 0.907 240 E CB 1.241 30.899 29.700 -0.069 0.000 1.022 240 E HN 1.925 nan 8.360 nan 0.000 0.428 241 V N 4.939 124.999 119.914 0.243 0.000 2.389 241 V HA 0.334 4.401 4.120 -0.088 0.000 0.264 241 V C 0.920 177.098 176.094 0.140 0.000 1.049 241 V CA 0.004 62.474 62.300 0.283 0.000 0.932 241 V CB 0.649 32.601 31.823 0.216 0.000 1.011 241 V HN 0.879 nan 8.190 nan 0.000 0.475 242 R N 4.309 124.881 120.500 0.119 0.000 2.105 242 R HA 0.232 4.519 4.340 -0.088 0.000 0.214 242 R C 0.927 177.247 176.300 0.033 0.000 1.091 242 R CA 0.518 56.654 56.100 0.060 0.000 1.007 242 R CB 0.214 30.544 30.300 0.049 0.000 0.912 242 R HN 0.786 nan 8.270 nan 0.000 0.450 243 N N -0.231 118.486 118.700 0.029 0.000 2.335 243 N HA 0.080 4.767 4.740 -0.088 0.000 0.304 243 N C 0.001 175.515 175.510 0.007 0.000 1.135 243 N CA -0.121 52.927 53.050 -0.005 0.000 0.817 243 N CB 1.696 40.154 38.487 -0.048 0.000 1.294 243 N HN 0.006 nan 8.380 nan 0.000 0.497 244 S N 0.532 116.233 115.700 0.001 0.000 2.628 244 S HA 0.066 4.483 4.470 -0.088 0.000 0.246 244 S C 0.087 174.704 174.600 0.028 0.000 1.062 244 S CA -0.227 57.985 58.200 0.020 0.000 1.028 244 S CB 0.043 63.259 63.200 0.027 0.000 0.985 244 S HN 0.259 nan 8.310 nan 0.000 0.551 245 V N 3.439 123.352 119.914 -0.000 0.000 2.459 245 V HA 0.423 4.490 4.120 -0.088 0.000 0.255 245 V C 1.449 177.590 176.094 0.078 0.000 1.015 245 V CA 0.979 63.284 62.300 0.008 0.000 1.163 245 V CB -1.190 30.599 31.823 -0.057 0.000 1.109 245 V HN 0.929 nan 8.190 nan 0.000 0.473 246 G N 3.736 112.634 108.800 0.164 0.000 2.141 246 G HA2 -0.084 3.823 3.960 -0.088 0.000 0.195 246 G HA3 -0.084 3.823 3.960 -0.088 0.000 0.195 246 G C 0.666 175.720 174.900 0.257 0.000 1.012 246 G CA 0.093 45.377 45.100 0.308 0.000 0.696 246 G HN 1.081 nan 8.290 nan 0.000 0.508 247 A N -0.134 122.768 122.820 0.136 0.000 1.903 247 A HA 0.477 4.744 4.320 -0.088 0.000 0.213 247 A C 2.642 180.261 177.584 0.058 0.000 1.185 247 A CA 2.021 54.105 52.037 0.079 0.000 0.628 247 A CB -0.671 18.346 19.000 0.028 0.000 0.830 247 A HN 1.541 nan 8.150 nan 0.000 0.446 248 G N 0.000 108.839 108.800 0.064 0.000 2.408 248 G HA2 -0.187 3.720 3.960 -0.088 0.000 0.217 248 G HA3 -0.187 3.720 3.960 -0.088 0.000 0.217 248 G C 0.977 175.915 174.900 0.062 0.000 1.150 248 G CA 1.159 46.293 45.100 0.058 0.000 0.776 248 G HN 0.439 nan 8.290 nan 0.000 0.542 249 D N 0.598 121.037 120.400 0.065 0.000 2.264 249 D HA -0.017 4.570 4.640 -0.088 0.000 0.208 249 D C 2.652 178.956 176.300 0.007 0.000 0.966 249 D CA 0.776 54.801 54.000 0.042 0.000 0.864 249 D CB 0.011 40.835 40.800 0.040 0.000 0.933 249 D HN 0.249 nan 8.370 nan 0.000 0.499 250 S N 0.048 115.754 115.700 0.010 0.000 2.377 250 S HA -0.086 4.331 4.470 -0.088 0.000 0.223 250 S C 2.392 176.994 174.600 0.003 0.000 1.030 250 S CA 0.835 59.021 58.200 -0.023 0.000 0.970 250 S CB -0.057 63.137 63.200 -0.011 0.000 0.830 250 S HN 0.314 nan 8.310 nan 0.000 0.473 251 V N 0.345 120.277 119.914 0.030 0.000 2.392 251 V HA -0.104 3.963 4.120 -0.088 0.000 0.249 251 V C 2.014 178.185 176.094 0.128 0.000 1.059 251 V CA 1.556 63.893 62.300 0.062 0.000 1.051 251 V CB -1.246 30.623 31.823 0.076 0.000 0.658 251 V HN 0.322 nan 8.190 nan 0.000 0.455 252 V N 1.101 121.098 119.914 0.137 0.000 2.343 252 V HA -0.150 3.917 4.120 -0.088 0.000 0.247 252 V C 3.118 179.300 176.094 0.147 0.000 1.051 252 V CA 2.276 64.689 62.300 0.189 0.000 1.036 252 V CB -1.262 30.663 31.823 0.170 0.000 0.654 252 V HN 0.677 nan 8.190 nan 0.000 0.451 253 A N 0.347 123.214 122.820 0.077 0.000 1.930 253 A HA -0.038 4.229 4.320 -0.088 0.000 0.217 253 A C 2.393 180.028 177.584 0.086 0.000 1.175 253 A CA 1.773 53.837 52.037 0.046 0.000 0.627 253 A CB -1.095 17.897 19.000 -0.013 0.000 0.815 253 A HN 0.523 nan 8.150 nan 0.000 0.443 254 G N -1.360 107.502 108.800 0.103 0.000 2.418 254 G HA2 -0.207 3.700 3.960 -0.088 0.000 0.217 254 G HA3 -0.207 3.700 3.960 -0.088 0.000 0.217 254 G C 1.439 176.522 174.900 0.306 0.000 1.158 254 G CA 1.091 46.302 45.100 0.186 0.000 0.771 254 G HN 0.449 nan 8.290 nan 0.000 0.545 255 F N 1.071 121.035 119.950 0.023 0.000 2.171 255 F HA 0.089 4.563 4.527 -0.089 0.000 0.300 255 F C 2.397 178.088 175.800 -0.181 0.000 1.090 255 F CA 1.041 58.981 58.000 -0.100 0.000 1.293 255 F CB -0.017 38.830 39.000 -0.256 0.000 1.013 255 F HN 0.028 nan 8.300 nan 0.000 0.486 256 L N -0.825 120.370 121.223 -0.048 0.000 2.131 256 L HA -0.065 4.222 4.340 -0.088 0.000 0.206 256 L C 2.722 179.394 176.870 -0.331 0.000 1.087 256 L CA 0.879 55.591 54.840 -0.214 0.000 0.767 256 L CB -1.128 40.880 42.059 -0.084 0.000 0.917 256 L HN 0.158 nan 8.230 nan 0.000 0.441 257 A N 0.398 123.068 122.820 -0.250 0.000 1.902 257 A HA -0.155 4.112 4.320 -0.088 0.000 0.217 257 A C 2.512 179.798 177.584 -0.498 0.000 1.181 257 A CA 1.701 53.453 52.037 -0.474 0.000 0.623 257 A CB -0.627 18.358 19.000 -0.024 0.000 0.818 257 A HN 0.376 nan 8.150 nan 0.000 0.443 258 A N -0.607 121.974 122.820 -0.399 0.000 2.015 258 A HA 0.053 4.320 4.320 -0.088 0.000 0.219 258 A C 2.072 179.364 177.584 -0.486 0.000 1.163 258 A CA 1.350 53.071 52.037 -0.526 0.000 0.646 258 A CB -0.447 18.290 19.000 -0.438 0.000 0.806 258 A HN 0.474 nan 8.150 nan 0.000 0.448 259 L N -1.118 119.783 121.223 -0.537 0.000 2.270 259 L HA -0.085 4.202 4.340 -0.088 0.000 0.210 259 L C 2.624 179.255 176.870 -0.397 0.000 1.104 259 L CA 0.436 54.969 54.840 -0.512 0.000 0.804 259 L CB -0.348 41.312 42.059 -0.666 0.000 0.937 259 L HN 0.343 nan 8.230 nan 0.000 0.450 260 Q N 0.656 120.210 119.800 -0.410 0.000 2.119 260 Q HA -0.175 4.112 4.340 -0.088 0.000 0.201 260 Q C 1.281 177.141 176.000 -0.233 0.000 0.972 260 Q CA 1.277 56.882 55.803 -0.330 0.000 0.847 260 Q CB -0.066 28.398 28.738 -0.457 0.000 0.903 260 Q HN 0.573 nan 8.270 nan 0.000 0.433 261 E N -0.662 119.388 120.200 -0.250 0.000 2.416 261 E HA 0.147 4.444 4.350 -0.088 0.000 0.189 261 E C 0.785 177.279 176.600 -0.177 0.000 1.091 261 E CA 0.311 56.610 56.400 -0.168 0.000 0.889 261 E CB 0.067 29.665 29.700 -0.171 0.000 1.015 261 E HN 0.479 nan 8.360 nan 0.000 0.479 262 G N 1.561 110.245 108.800 -0.193 0.000 2.284 262 G HA2 -0.337 3.570 3.960 -0.088 0.000 0.247 262 G HA3 -0.337 3.570 3.960 -0.088 0.000 0.247 262 G C 0.401 175.191 174.900 -0.182 0.000 1.012 262 G CA 0.046 45.046 45.100 -0.166 0.000 0.618 262 G HN 0.248 nan 8.290 nan 0.000 0.521 263 K N 1.494 121.759 120.400 -0.225 0.000 2.397 263 K HA 0.410 4.677 4.320 -0.088 0.000 0.265 263 K C 1.227 177.690 176.600 -0.229 0.000 0.982 263 K CA 0.570 56.724 56.287 -0.221 0.000 0.931 263 K CB 0.488 32.832 32.500 -0.260 0.000 0.943 263 K HN 0.576 nan 8.250 nan 0.000 0.501 264 S N 1.262 116.856 115.700 -0.177 0.000 2.632 264 S HA 0.141 4.558 4.470 -0.088 0.000 0.267 264 S C 1.467 175.961 174.600 -0.176 0.000 1.276 264 S CA -0.771 57.345 58.200 -0.140 0.000 0.998 264 S CB 0.572 63.733 63.200 -0.065 0.000 0.953 264 S HN 0.571 nan 8.310 nan 0.000 0.547 265 L N 1.073 122.244 121.223 -0.087 0.000 1.991 265 L HA -0.248 4.040 4.340 -0.088 0.000 0.221 265 L C 2.975 179.813 176.870 -0.054 0.000 1.079 265 L CA 2.507 57.349 54.840 0.002 0.000 0.778 265 L CB -0.907 41.349 42.059 0.328 0.000 0.893 265 L HN 0.994 nan 8.230 nan 0.000 0.437 266 E N -0.656 119.568 120.200 0.040 0.000 2.150 266 E HA -0.218 4.079 4.350 -0.088 0.000 0.193 266 E C 1.313 177.894 176.600 -0.030 0.000 0.985 266 E CA 1.387 57.809 56.400 0.036 0.000 0.814 266 E CB -0.246 29.658 29.700 0.340 0.000 0.752 266 E HN 0.466 nan 8.360 nan 0.000 0.466 267 D N 0.887 121.235 120.400 -0.086 0.000 2.347 267 D HA 0.017 4.604 4.640 -0.088 0.000 0.215 267 D C 1.617 177.850 176.300 -0.112 0.000 0.976 267 D CA 1.032 54.965 54.000 -0.111 0.000 0.884 267 D CB 0.276 41.006 40.800 -0.117 0.000 0.915 267 D HN 0.381 nan 8.370 nan 0.000 0.526 268 A N 0.356 123.072 122.820 -0.172 0.000 2.132 268 A HA 0.026 4.293 4.320 -0.088 0.000 0.213 268 A C 2.352 179.962 177.584 0.043 0.000 1.154 268 A CA 0.169 52.086 52.037 -0.200 0.000 0.753 268 A CB -0.169 18.458 19.000 -0.622 0.000 0.826 268 A HN 0.074 nan 8.150 nan 0.000 0.469 269 V N 0.901 120.860 119.914 0.076 0.000 2.231 269 V HA -0.206 3.861 4.120 -0.088 0.000 0.248 269 V C 0.001 176.188 176.094 0.156 0.000 1.054 269 V CA 2.696 65.084 62.300 0.145 0.000 1.015 269 V CB -1.722 30.131 31.823 0.050 0.000 0.638 269 V HN 0.350 nan 8.190 nan 0.000 0.444 270 P HA -0.229 nan 4.420 nan 0.000 0.216 270 P C 1.763 179.132 177.300 0.115 0.000 1.157 270 P CA 1.723 64.884 63.100 0.102 0.000 0.880 270 P CB -0.176 31.567 31.700 0.071 0.000 0.791 271 F N 0.206 120.156 119.950 -0.000 0.000 2.126 271 F HA -0.190 4.284 4.527 -0.088 0.000 0.299 271 F C 2.195 178.008 175.800 0.022 0.000 1.096 271 F CA 1.621 59.618 58.000 -0.005 0.000 1.255 271 F CB -0.873 38.102 39.000 -0.042 0.000 0.997 271 F HN -0.149 nan 8.300 nan 0.000 0.479 272 A N -0.551 122.355 122.820 0.143 0.000 1.898 272 A HA -0.102 4.165 4.320 -0.088 0.000 0.216 272 A C 2.274 179.858 177.584 -0.000 0.000 1.181 272 A CA 1.755 53.849 52.037 0.095 0.000 0.620 272 A CB -1.307 17.851 19.000 0.264 0.000 0.819 272 A HN 0.216 nan 8.150 nan 0.000 0.442 273 V N -0.072 119.855 119.914 0.021 0.000 2.490 273 V HA -0.222 3.845 4.120 -0.088 0.000 0.250 273 V C 2.959 179.006 176.094 -0.078 0.000 1.061 273 V CA 1.746 64.038 62.300 -0.013 0.000 1.064 273 V CB -1.092 30.736 31.823 0.008 0.000 0.670 273 V HN 0.611 nan 8.190 nan 0.000 0.461 274 A N 0.062 122.813 122.820 -0.115 0.000 1.898 274 A HA -0.026 4.241 4.320 -0.088 0.000 0.216 274 A C 2.420 179.871 177.584 -0.221 0.000 1.181 274 A CA 1.747 53.686 52.037 -0.163 0.000 0.620 274 A CB -0.665 18.219 19.000 -0.194 0.000 0.819 274 A HN 0.543 nan 8.150 nan 0.000 0.442 275 A N -0.417 122.228 122.820 -0.290 0.000 1.969 275 A HA 0.160 4.427 4.320 -0.088 0.000 0.218 275 A C 2.322 179.821 177.584 -0.142 0.000 1.169 275 A CA 1.817 53.708 52.037 -0.243 0.000 0.635 275 A CB -1.219 17.625 19.000 -0.259 0.000 0.810 275 A HN 0.652 nan 8.150 nan 0.000 0.445 276 G N 0.102 108.827 108.800 -0.124 0.000 2.434 276 G HA2 -0.173 3.734 3.960 -0.088 0.000 0.214 276 G HA3 -0.173 3.734 3.960 -0.088 0.000 0.214 276 G C 1.861 176.648 174.900 -0.188 0.000 1.202 276 G CA 1.554 46.593 45.100 -0.101 0.000 0.788 276 G HN 0.787 nan 8.290 nan 0.000 0.539 277 S N 0.800 116.319 115.700 -0.301 0.000 2.522 277 S HA 0.359 4.776 4.470 -0.088 0.000 0.227 277 S C 2.334 176.489 174.600 -0.741 0.000 0.986 277 S CA 1.001 58.803 58.200 -0.664 0.000 0.929 277 S CB 0.113 62.859 63.200 -0.757 0.000 0.769 277 S HN 0.530 nan 8.310 nan 0.000 0.529 278 A N 1.641 124.276 122.820 -0.309 0.000 2.016 278 A HA 0.093 4.360 4.320 -0.088 0.000 0.217 278 A C 2.252 179.807 177.584 -0.048 0.000 1.162 278 A CA 1.437 53.407 52.037 -0.112 0.000 0.662 278 A CB -1.024 17.937 19.000 -0.064 0.000 0.812 278 A HN 0.472 nan 8.150 nan 0.000 0.450 279 T N -0.283 114.233 114.554 -0.062 0.000 2.937 279 T HA 0.156 4.453 4.350 -0.088 0.000 0.260 279 T C 2.193 176.892 174.700 -0.002 0.000 1.051 279 T CA 1.110 63.233 62.100 0.037 0.000 1.141 279 T CB -0.171 68.770 68.868 0.123 0.000 0.879 279 T HN 0.519 nan 8.240 nan 0.000 0.459 280 A N 1.171 123.926 122.820 -0.109 0.000 1.897 280 A HA 0.090 4.357 4.320 -0.088 0.000 0.215 280 A C 1.275 178.897 177.584 0.064 0.000 1.181 280 A CA 0.934 52.918 52.037 -0.088 0.000 0.620 280 A CB -0.680 18.191 19.000 -0.214 0.000 0.821 280 A HN 0.457 nan 8.150 nan 0.000 0.443 281 F N 1.117 121.078 119.950 0.019 0.000 2.716 281 F HA 0.290 4.764 4.527 -0.089 0.000 0.301 281 F C 0.724 176.529 175.800 0.008 0.000 1.210 281 F CA -0.474 57.533 58.000 0.012 0.000 1.422 281 F CB -1.113 37.894 39.000 0.010 0.000 1.073 281 F HN -0.057 nan 8.300 nan 0.000 0.525 282 S N -1.217 114.577 115.700 0.156 0.000 2.697 282 S HA 0.316 4.733 4.470 -0.088 0.000 0.289 282 S C 0.200 174.820 174.600 0.033 0.000 1.149 282 S CA -0.792 57.460 58.200 0.086 0.000 0.850 282 S CB 2.002 65.245 63.200 0.071 0.000 1.151 282 S HN 0.115 nan 8.310 nan 0.000 0.491 283 D N 0.749 121.154 120.400 0.008 0.000 2.388 283 D HA 0.349 4.936 4.640 -0.088 0.000 0.221 283 D C 0.513 176.771 176.300 -0.070 0.000 1.133 283 D CA 0.224 54.209 54.000 -0.026 0.000 0.831 283 D CB 0.786 41.577 40.800 -0.014 0.000 0.962 283 D HN 0.563 nan 8.370 nan 0.000 0.502 284 G N -0.186 108.565 108.800 -0.081 0.000 2.570 284 G HA2 0.377 4.284 3.960 -0.088 0.000 0.310 284 G HA3 0.377 4.284 3.960 -0.088 0.000 0.310 284 G C -1.478 173.349 174.900 -0.122 0.000 1.266 284 G CA -0.885 44.120 45.100 -0.160 0.000 0.825 284 G HN 0.027 nan 8.290 nan 0.000 0.483 285 F N 1.423 121.382 119.950 0.015 0.000 2.427 285 F HA 0.330 4.804 4.527 -0.088 0.000 0.352 285 F C 1.880 177.682 175.800 0.004 0.000 1.100 285 F CA -0.783 57.221 58.000 0.008 0.000 1.191 285 F CB 0.738 39.746 39.000 0.012 0.000 1.128 285 F HN 0.656 nan 8.300 nan 0.000 0.533 286 C N 2.100 121.534 119.300 0.223 0.000 2.608 286 C HA 0.304 4.711 4.460 -0.088 0.000 0.407 286 C C 0.695 175.729 174.990 0.073 0.000 1.322 286 C CA -0.705 58.372 59.018 0.098 0.000 1.778 286 C CB -0.753 27.006 27.740 0.032 0.000 2.654 286 C HN 0.906 nan 8.230 nan 0.000 0.622 287 T N 0.138 114.722 114.554 0.050 0.000 2.929 287 T HA 0.433 4.730 4.350 -0.088 0.000 0.284 287 T C 0.849 175.566 174.700 0.028 0.000 1.014 287 T CA -0.502 61.623 62.100 0.042 0.000 1.051 287 T CB 1.366 70.260 68.868 0.043 0.000 1.028 287 T HN 0.900 nan 8.240 nan 0.000 0.485 288 R N 1.267 121.791 120.500 0.041 0.000 2.112 288 R HA -0.168 4.119 4.340 -0.088 0.000 0.242 288 R C 1.905 178.243 176.300 0.063 0.000 1.137 288 R CA 2.300 58.441 56.100 0.068 0.000 0.944 288 R CB -1.106 29.240 30.300 0.077 0.000 0.857 288 R HN 0.852 nan 8.270 nan 0.000 0.435 289 E N 0.486 120.715 120.200 0.049 0.000 2.130 289 E HA -0.197 4.100 4.350 -0.088 0.000 0.196 289 E C 1.935 178.558 176.600 0.038 0.000 0.998 289 E CA 1.895 58.322 56.400 0.044 0.000 0.806 289 E CB -0.211 29.509 29.700 0.034 0.000 0.738 289 E HN 0.584 nan 8.360 nan 0.000 0.459 290 E N 0.153 120.371 120.200 0.030 0.000 2.047 290 E HA -0.137 4.160 4.350 -0.088 0.000 0.191 290 E C 2.141 178.743 176.600 0.003 0.000 0.987 290 E CA 1.405 57.821 56.400 0.027 0.000 0.799 290 E CB -0.063 29.655 29.700 0.031 0.000 0.752 290 E HN 0.105 nan 8.360 nan 0.000 0.449 291 V N 1.724 121.610 119.914 -0.046 0.000 2.233 291 V HA -0.299 3.768 4.120 -0.088 0.000 0.247 291 V C 2.066 178.124 176.094 -0.060 0.000 1.050 291 V CA 2.170 64.380 62.300 -0.150 0.000 1.010 291 V CB -0.808 30.781 31.823 -0.390 0.000 0.637 291 V HN 0.233 nan 8.190 nan 0.000 0.444 292 E N 0.039 120.272 120.200 0.055 0.000 2.114 292 E HA -0.316 3.981 4.350 -0.088 0.000 0.199 292 E C 2.384 179.028 176.600 0.074 0.000 1.008 292 E CA 1.847 58.325 56.400 0.131 0.000 0.810 292 E CB -0.295 29.488 29.700 0.138 0.000 0.739 292 E HN 0.524 nan 8.360 nan 0.000 0.456 293 R N 0.950 121.480 120.500 0.049 0.000 2.070 293 R HA -0.123 4.164 4.340 -0.088 0.000 0.232 293 R C 2.391 178.716 176.300 0.042 0.000 1.138 293 R CA 1.278 57.403 56.100 0.042 0.000 0.936 293 R CB -0.247 30.077 30.300 0.039 0.000 0.839 293 R HN 0.156 nan 8.270 nan 0.000 0.429 294 L N 1.142 122.389 121.223 0.040 0.000 2.191 294 L HA -0.170 4.117 4.340 -0.088 0.000 0.212 294 L C 2.717 179.607 176.870 0.034 0.000 1.103 294 L CA 1.173 56.043 54.840 0.049 0.000 0.769 294 L CB -0.648 41.449 42.059 0.063 0.000 0.908 294 L HN 0.380 nan 8.230 nan 0.000 0.438 295 Q N 1.067 120.882 119.800 0.026 0.000 2.045 295 Q HA -0.285 4.002 4.340 -0.088 0.000 0.206 295 Q C 2.062 178.091 176.000 0.049 0.000 0.991 295 Q CA 2.074 57.904 55.803 0.046 0.000 0.851 295 Q CB -0.332 28.472 28.738 0.111 0.000 0.911 295 Q HN 0.481 nan 8.270 nan 0.000 0.418 296 Q N -0.073 119.755 119.800 0.047 0.000 2.096 296 Q HA -0.256 4.031 4.340 -0.088 0.000 0.204 296 Q C 2.253 178.270 176.000 0.028 0.000 0.982 296 Q CA 1.720 57.543 55.803 0.033 0.000 0.850 296 Q CB -0.242 28.514 28.738 0.030 0.000 0.901 296 Q HN 0.674 nan 8.270 nan 0.000 0.422 297 Q N 0.806 120.626 119.800 0.034 0.000 2.045 297 Q HA -0.208 4.079 4.340 -0.088 0.000 0.206 297 Q C 2.013 178.034 176.000 0.035 0.000 0.991 297 Q CA 1.445 57.269 55.803 0.036 0.000 0.851 297 Q CB -0.113 28.653 28.738 0.048 0.000 0.911 297 Q HN 0.406 nan 8.270 nan 0.000 0.418 298 L N 0.465 121.711 121.223 0.037 0.000 2.201 298 L HA -0.179 4.108 4.340 -0.088 0.000 0.212 298 L C 2.757 179.641 176.870 0.024 0.000 1.105 298 L CA 1.206 56.067 54.840 0.034 0.000 0.775 298 L CB -0.786 41.292 42.059 0.033 0.000 0.913 298 L HN 0.483 nan 8.230 nan 0.000 0.440 299 Q N 1.274 121.085 119.800 0.018 0.000 2.082 299 Q HA -0.277 4.010 4.340 -0.088 0.000 0.211 299 Q C 2.429 178.421 176.000 -0.013 0.000 1.002 299 Q CA 2.606 58.408 55.803 -0.002 0.000 0.868 299 Q CB -0.080 28.659 28.738 0.001 0.000 0.931 299 Q HN 0.545 nan 8.270 nan 0.000 0.414 300 R N -0.429 120.071 120.500 0.001 0.000 2.075 300 R HA -0.053 4.234 4.340 -0.088 0.000 0.232 300 R C 1.066 177.372 176.300 0.010 0.000 1.126 300 R CA 1.479 57.579 56.100 0.000 0.000 0.963 300 R CB -1.521 28.784 30.300 0.008 0.000 0.858 300 R HN 0.080 nan 8.270 nan 0.000 0.435 301 T N 2.618 117.188 114.554 0.027 0.000 2.933 301 T HA 0.288 4.585 4.350 -0.088 0.000 0.263 301 T C -0.565 174.170 174.700 0.058 0.000 0.925 301 T CA -0.054 62.078 62.100 0.052 0.000 1.156 301 T CB -0.425 68.484 68.868 0.068 0.000 0.916 301 T HN 0.119 nan 8.240 nan 0.000 0.601 302 I N 5.581 126.180 120.570 0.049 0.000 2.548 302 I HA 0.380 4.497 4.170 -0.088 0.000 0.287 302 I C -0.506 175.654 176.117 0.072 0.000 1.103 302 I CA -0.891 60.432 61.300 0.039 0.000 1.049 302 I CB 2.180 40.122 38.000 -0.097 0.000 1.232 302 I HN 0.615 nan 8.210 nan 0.000 0.429 303 K N 4.903 125.402 120.400 0.164 0.000 2.541 303 K HA 0.672 4.939 4.320 -0.088 0.000 0.250 303 K C -0.940 175.788 176.600 0.213 0.000 0.950 303 K CA -0.995 55.381 56.287 0.148 0.000 0.805 303 K CB 2.217 34.794 32.500 0.128 0.000 1.166 303 K HN 0.157 nan 8.250 nan 0.000 0.430 304 K N 1.290 121.785 120.400 0.159 0.000 2.234 304 K HA 0.144 4.411 4.320 -0.088 0.000 0.251 304 K C -0.229 176.465 176.600 0.156 0.000 1.011 304 K CA -0.370 56.032 56.287 0.191 0.000 0.889 304 K CB 0.312 32.885 32.500 0.122 0.000 1.011 304 K HN 0.600 nan 8.250 nan 0.000 0.505 305 E N -0.823 119.465 120.200 0.147 0.000 2.244 305 E HA 0.539 4.836 4.350 -0.088 0.000 0.266 305 E C -0.312 176.329 176.600 0.068 0.000 0.914 305 E CA -0.502 55.956 56.400 0.096 0.000 0.794 305 E CB 1.566 31.321 29.700 0.092 0.000 1.210 305 E HN 0.590 nan 8.360 nan 0.000 0.414 306 G N 0.000 108.828 108.800 0.047 0.000 5.446 306 G HA2 0.000 3.907 3.960 -0.088 0.000 0.244 306 G HA3 0.000 3.907 3.960 -0.088 0.000 0.244 306 G CA 0.000 45.121 45.100 0.035 0.000 0.502 306 G HN 0.000 nan 8.290 nan 0.000 0.925