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 1g23_1_E DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPXIYYPLS TLXLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIXGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.610 176.600 0.017 0.000 0.988 2 K CA 0.000 56.290 56.287 0.006 0.000 0.838 2 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 3 R N 3.305 123.829 120.500 0.040 0.000 2.589 3 R HA 0.447 4.787 4.340 -0.001 0.000 0.293 3 R C -0.817 175.513 176.300 0.049 0.000 0.963 3 R CA -0.733 55.405 56.100 0.064 0.000 0.905 3 R CB 1.325 31.697 30.300 0.120 0.000 1.144 3 R HN 0.556 nan 8.270 nan 0.000 0.459 4 K N 0.802 121.233 120.400 0.051 0.000 2.166 4 K HA 0.490 4.810 4.320 -0.001 0.000 0.245 4 K C -0.306 176.403 176.600 0.181 0.000 0.967 4 K CA -0.844 55.492 56.287 0.081 0.000 0.863 4 K CB 2.059 34.520 32.500 -0.066 0.000 1.107 4 K HN 0.699 nan 8.250 nan 0.000 0.436 5 G N 1.102 110.039 108.800 0.229 0.000 2.473 5 G HA2 0.708 4.668 3.960 -0.001 0.000 0.321 5 G HA3 0.708 4.668 3.960 -0.001 0.000 0.321 5 G C -0.899 174.053 174.900 0.086 0.000 1.200 5 G CA -0.673 44.507 45.100 0.134 0.000 0.963 5 G HN 0.450 nan 8.290 nan 0.000 0.483 6 I N 0.739 121.303 120.570 -0.009 0.000 2.533 6 I HA 0.375 4.544 4.170 -0.001 0.000 0.290 6 I C -0.822 175.232 176.117 -0.105 0.000 1.056 6 I CA -0.625 60.596 61.300 -0.131 0.000 1.057 6 I CB 2.492 40.391 38.000 -0.168 0.000 1.240 6 I HN 0.191 nan 8.210 nan 0.000 0.423 7 I N 6.300 126.783 120.570 -0.145 0.000 2.378 7 I HA 0.288 4.457 4.170 -0.001 0.000 0.291 7 I C -0.812 175.226 176.117 -0.132 0.000 0.992 7 I CA -0.747 60.492 61.300 -0.102 0.000 1.154 7 I CB 1.911 39.841 38.000 -0.117 0.000 1.315 7 I HN 0.301 nan 8.210 nan 0.000 0.448 8 L N 7.403 128.583 121.223 -0.071 0.000 2.262 8 L HA 0.621 4.961 4.340 -0.001 0.000 0.288 8 L C 0.310 177.157 176.870 -0.039 0.000 1.035 8 L CA 0.203 55.002 54.840 -0.068 0.000 0.820 8 L CB 1.012 43.051 42.059 -0.032 0.000 1.204 8 L HN 0.697 nan 8.230 nan 0.000 0.424 9 A N 4.141 126.918 122.820 -0.071 0.000 2.674 9 A HA 0.678 4.998 4.320 -0.001 0.000 0.286 9 A C 0.601 178.220 177.584 0.058 0.000 0.980 9 A CA 0.099 52.118 52.037 -0.030 0.000 1.028 9 A CB -0.420 18.458 19.000 -0.204 0.000 1.199 9 A HN 0.773 nan 8.150 nan 0.000 0.499 10 G N -0.321 108.509 108.800 0.050 0.000 2.546 10 G HA2 0.580 4.539 3.960 -0.001 0.000 0.239 10 G HA3 0.580 4.539 3.960 -0.001 0.000 0.239 10 G C 0.449 175.398 174.900 0.081 0.000 1.476 10 G CA -0.250 44.897 45.100 0.077 0.000 1.064 10 G HN 1.544 nan 8.290 nan 0.000 0.561 11 G N -2.374 106.463 108.800 0.062 0.000 1.875 11 G HA2 0.370 4.330 3.960 -0.001 0.000 0.218 11 G HA3 0.370 4.330 3.960 -0.001 0.000 0.218 11 G C 0.417 175.335 174.900 0.029 0.000 1.648 11 G CA 0.685 45.813 45.100 0.047 0.000 0.941 11 G HN 1.008 nan 8.290 nan 0.000 0.689 12 S N 0.518 116.225 115.700 0.012 0.000 2.509 12 S HA -0.195 4.274 4.470 -0.001 0.000 0.285 12 S C 2.622 177.213 174.600 -0.014 0.000 1.185 12 S CA 4.173 62.371 58.200 -0.004 0.000 1.152 12 S CB -0.392 62.795 63.200 -0.020 0.000 1.088 12 S HN 2.771 nan 8.310 nan 0.000 0.446 13 G N -1.182 107.598 108.800 -0.034 0.000 5.064 13 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.277 13 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.277 13 G C 1.306 176.063 174.900 -0.238 0.000 1.580 13 G CA 1.296 46.361 45.100 -0.057 0.000 1.109 13 G HN 1.291 nan 8.290 nan 0.000 0.695 14 T N 0.387 114.785 114.554 -0.260 0.000 2.656 14 T HA -0.401 3.948 4.350 -0.001 0.000 0.262 14 T C 2.043 176.436 174.700 -0.512 0.000 1.070 14 T CA 3.005 64.829 62.100 -0.459 0.000 1.160 14 T CB -0.618 68.160 68.868 -0.149 0.000 0.855 14 T HN 1.031 nan 8.240 nan 0.000 0.456 15 R N 1.454 121.791 120.500 -0.271 0.000 2.227 15 R HA -0.098 4.242 4.340 -0.001 0.000 0.246 15 R C 1.813 177.977 176.300 -0.227 0.000 1.119 15 R CA 2.010 57.985 56.100 -0.208 0.000 0.930 15 R CB -1.081 29.121 30.300 -0.163 0.000 0.912 15 R HN 0.614 nan 8.270 nan 0.000 0.435 16 L N 0.849 121.937 121.223 -0.225 0.000 2.968 16 L HA 0.148 4.488 4.340 -0.001 0.000 0.235 16 L C -0.031 176.958 176.870 0.199 0.000 1.323 16 L CA -0.308 54.480 54.840 -0.087 0.000 1.159 16 L CB -0.590 41.424 42.059 -0.076 0.000 1.523 16 L HN 0.389 nan 8.230 nan 0.000 0.468 17 H N 0.372 119.517 119.070 0.126 0.000 2.603 17 H HA 0.112 4.667 4.556 -0.001 0.000 0.370 17 H C -1.255 174.128 175.328 0.091 0.000 1.225 17 H CA -1.741 54.365 56.048 0.097 0.000 1.410 17 H CB 0.883 30.676 29.762 0.053 0.000 1.495 17 H HN 0.021 nan 8.280 nan 0.000 0.602 18 P HA 0.056 nan 4.420 nan 0.000 0.253 18 P C 0.770 178.131 177.300 0.101 0.000 1.281 18 P CA 0.324 63.480 63.100 0.093 0.000 0.792 18 P CB 0.034 31.724 31.700 -0.016 0.000 1.193 19 A N 1.059 123.971 122.820 0.153 0.000 1.863 19 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 19 A C 2.044 179.703 177.584 0.126 0.000 1.233 19 A CA 2.905 55.017 52.037 0.124 0.000 0.655 19 A CB -1.996 17.123 19.000 0.199 0.000 0.839 19 A HN 0.371 nan 8.150 nan 0.000 0.454 20 T N -1.852 112.821 114.554 0.198 0.000 3.439 20 T HA 0.331 4.680 4.350 -0.001 0.000 0.251 20 T C 1.318 176.107 174.700 0.149 0.000 1.108 20 T CA 0.519 62.715 62.100 0.158 0.000 0.982 20 T CB -0.385 68.573 68.868 0.150 0.000 1.024 20 T HN 0.318 nan 8.240 nan 0.000 0.573 21 L N 0.138 121.404 121.223 0.072 0.000 2.046 21 L HA 0.036 4.376 4.340 -0.001 0.000 0.208 21 L C 2.886 179.739 176.870 -0.028 0.000 1.077 21 L CA 1.546 56.342 54.840 -0.073 0.000 0.747 21 L CB -0.474 41.485 42.059 -0.167 0.000 0.896 21 L HN 0.493 nan 8.230 nan 0.000 0.432 22 A N -1.102 121.711 122.820 -0.013 0.000 2.275 22 A HA 0.364 4.684 4.320 -0.001 0.000 0.212 22 A C 0.584 178.157 177.584 -0.018 0.000 1.201 22 A CA 0.185 52.210 52.037 -0.021 0.000 0.843 22 A CB -0.004 18.982 19.000 -0.023 0.000 0.873 22 A HN 0.334 nan 8.150 nan 0.000 0.492 23 I N -1.745 118.824 120.570 -0.002 0.000 2.771 23 I HA 0.139 4.309 4.170 -0.001 0.000 0.291 23 I C -0.077 176.042 176.117 0.004 0.000 1.527 23 I CA -0.543 60.746 61.300 -0.018 0.000 1.024 23 I CB 2.005 39.992 38.000 -0.021 0.000 1.388 23 I HN -0.016 nan 8.210 nan 0.000 0.447 24 S N 3.539 119.226 115.700 -0.021 0.000 2.568 24 S HA 0.097 4.566 4.470 -0.001 0.000 0.282 24 S C 1.230 175.860 174.600 0.049 0.000 1.338 24 S CA 0.096 58.312 58.200 0.026 0.000 1.045 24 S CB 0.927 64.151 63.200 0.040 0.000 0.873 24 S HN 0.784 nan 8.310 nan 0.000 0.516 25 K N 2.112 122.558 120.400 0.078 0.000 2.059 25 K HA -0.217 4.103 4.320 -0.001 0.000 0.212 25 K C 1.670 178.336 176.600 0.111 0.000 1.050 25 K CA 2.136 58.470 56.287 0.077 0.000 0.927 25 K CB -0.253 32.285 32.500 0.063 0.000 0.714 25 K HN 0.706 nan 8.250 nan 0.000 0.447 26 Q N 0.135 120.050 119.800 0.191 0.000 2.515 26 Q HA 0.043 4.383 4.340 -0.001 0.000 0.212 26 Q C 1.243 177.417 176.000 0.290 0.000 0.970 26 Q CA 0.487 56.460 55.803 0.284 0.000 0.941 26 Q CB 0.247 29.233 28.738 0.412 0.000 0.998 26 Q HN 0.362 nan 8.270 nan 0.000 0.518 27 L N -0.903 120.395 121.223 0.124 0.000 2.556 27 L HA 0.195 4.535 4.340 -0.001 0.000 0.226 27 L C 0.190 177.080 176.870 0.033 0.000 1.089 27 L CA -0.185 54.679 54.840 0.040 0.000 0.864 27 L CB 0.187 42.182 42.059 -0.108 0.000 1.067 27 L HN 0.162 nan 8.230 nan 0.000 0.477 28 L N 1.227 122.477 121.223 0.045 0.000 2.482 28 L HA 0.122 4.461 4.340 -0.001 0.000 0.273 28 L C -2.027 174.864 176.870 0.036 0.000 1.228 28 L CA -1.610 53.249 54.840 0.031 0.000 0.827 28 L CB -0.456 41.626 42.059 0.039 0.000 1.099 28 L HN -0.148 nan 8.230 nan 0.000 0.494 29 P HA 0.186 nan 4.420 nan 0.000 0.282 29 P C -0.907 176.424 177.300 0.052 0.000 1.249 29 P CA -0.343 62.772 63.100 0.024 0.000 0.806 29 P CB 1.368 33.063 31.700 -0.009 0.000 0.984 30 V N 5.249 125.221 119.914 0.096 0.000 2.313 30 V HA 0.127 4.246 4.120 -0.001 0.000 0.278 30 V C 0.664 176.886 176.094 0.213 0.000 1.017 30 V CA 0.057 62.398 62.300 0.069 0.000 0.823 30 V CB -0.455 31.288 31.823 -0.134 0.000 1.010 30 V HN 0.692 nan 8.190 nan 0.000 0.443 31 Y N 4.773 125.091 120.300 0.029 0.000 2.709 31 Y HA -0.429 4.121 4.550 -0.000 0.000 0.481 31 Y C 1.384 177.311 175.900 0.045 0.000 1.059 31 Y CA 2.655 60.777 58.100 0.037 0.000 3.016 31 Y CB -0.850 37.639 38.460 0.049 0.000 1.024 31 Y HN 0.760 nan 8.280 nan 0.000 0.589 32 D N 0.635 120.957 120.400 -0.130 0.000 2.525 32 D HA 0.212 4.852 4.640 -0.001 0.000 0.231 32 D C 0.010 176.246 176.300 -0.107 0.000 1.216 32 D CA 0.495 54.307 54.000 -0.313 0.000 0.813 32 D CB 0.163 40.655 40.800 -0.514 0.000 1.108 32 D HN 0.704 nan 8.370 nan 0.000 0.524 33 K N -0.666 119.719 120.400 -0.025 0.000 2.522 33 K HA 0.616 4.936 4.320 -0.001 0.000 0.275 33 K C -3.385 173.117 176.600 -0.163 0.000 1.006 33 K CA -1.713 54.452 56.287 -0.203 0.000 0.890 33 K CB 1.700 34.062 32.500 -0.230 0.000 1.475 33 K HN -0.329 nan 8.250 nan 0.000 0.441 37 Y N 1.065 121.504 120.300 0.231 0.000 2.256 37 Y HA -0.247 4.302 4.550 -0.001 0.000 0.288 37 Y C 2.105 178.010 175.900 0.007 0.000 1.155 37 Y CA 2.086 60.241 58.100 0.092 0.000 1.203 37 Y CB -0.985 37.444 38.460 -0.052 0.000 0.980 37 Y HN 0.326 nan 8.280 nan 0.000 0.530 38 Y N 0.021 120.503 120.300 0.304 0.000 2.070 38 Y HA -0.169 4.381 4.550 -0.001 0.000 0.279 38 Y C 0.077 176.112 175.900 0.224 0.000 1.134 38 Y CA 1.650 59.890 58.100 0.233 0.000 1.113 38 Y CB -2.126 36.445 38.460 0.184 0.000 0.981 38 Y HN 0.058 nan 8.280 nan 0.000 0.487 39 P HA -0.161 nan 4.420 nan 0.000 0.218 39 P C 1.808 179.227 177.300 0.199 0.000 1.149 39 P CA 1.297 64.565 63.100 0.280 0.000 0.817 39 P CB -0.016 31.820 31.700 0.228 0.000 0.785 40 L N 1.253 122.583 121.223 0.180 0.000 2.027 40 L HA -0.125 4.215 4.340 -0.001 0.000 0.206 40 L C 2.575 179.517 176.870 0.121 0.000 1.074 40 L CA 2.617 57.536 54.840 0.132 0.000 0.745 40 L CB -1.531 40.609 42.059 0.136 0.000 0.898 40 L HN 0.006 nan 8.230 nan 0.000 0.433 41 S N -2.546 113.217 115.700 0.106 0.000 2.419 41 S HA -0.174 4.295 4.470 -0.001 0.000 0.233 41 S C 1.825 176.495 174.600 0.117 0.000 1.016 41 S CA 1.433 59.676 58.200 0.073 0.000 0.974 41 S CB -1.123 62.091 63.200 0.024 0.000 0.786 41 S HN 0.556 nan 8.310 nan 0.000 0.492 42 T N 2.846 117.507 114.554 0.177 0.000 2.701 42 T HA 0.156 4.506 4.350 -0.001 0.000 0.263 42 T C 1.008 175.758 174.700 0.083 0.000 1.040 42 T CA 0.911 63.126 62.100 0.191 0.000 1.147 42 T CB -0.561 68.467 68.868 0.266 0.000 0.865 42 T HN 0.326 nan 8.240 nan 0.000 0.426 46 A N 0.542 123.375 122.820 0.022 0.000 2.252 46 A HA 0.469 4.788 4.320 -0.001 0.000 0.207 46 A C 1.703 179.375 177.584 0.147 0.000 1.194 46 A CA 1.149 53.228 52.037 0.071 0.000 0.809 46 A CB -0.596 18.504 19.000 0.168 0.000 0.814 46 A HN 0.785 nan 8.150 nan 0.000 0.482 47 G N -1.045 107.883 108.800 0.213 0.000 2.159 47 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.256 47 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.256 47 G C 0.086 175.176 174.900 0.317 0.000 0.977 47 G CA 0.274 45.566 45.100 0.320 0.000 0.652 47 G HN 0.484 nan 8.290 nan 0.000 0.531 48 I N 0.203 120.931 120.570 0.264 0.000 2.342 48 I HA 0.383 4.552 4.170 -0.001 0.000 0.291 48 I C 1.523 177.671 176.117 0.051 0.000 1.010 48 I CA -0.607 60.776 61.300 0.139 0.000 1.308 48 I CB 1.260 39.332 38.000 0.120 0.000 1.400 48 I HN 0.061 nan 8.210 nan 0.000 0.488 49 R N 3.254 123.662 120.500 -0.154 0.000 2.279 49 R HA 0.136 4.475 4.340 -0.001 0.000 0.195 49 R C 0.242 176.453 176.300 -0.147 0.000 0.905 49 R CA 0.051 55.946 56.100 -0.341 0.000 1.044 49 R CB 0.521 30.425 30.300 -0.660 0.000 1.056 49 R HN 0.554 nan 8.270 nan 0.000 0.535 50 E N 1.698 121.864 120.200 -0.055 0.000 2.114 50 E HA 0.365 4.715 4.350 -0.001 0.000 0.266 50 E C -1.113 175.591 176.600 0.174 0.000 0.896 50 E CA -0.256 56.164 56.400 0.033 0.000 0.750 50 E CB 0.795 30.494 29.700 -0.002 0.000 1.121 50 E HN 0.042 nan 8.360 nan 0.000 0.413 51 I N 4.632 125.284 120.570 0.137 0.000 2.619 51 I HA 0.298 4.468 4.170 -0.001 0.000 0.292 51 I C -1.171 174.820 176.117 -0.210 0.000 1.100 51 I CA -1.207 60.120 61.300 0.045 0.000 1.043 51 I CB 1.927 39.909 38.000 -0.029 0.000 1.239 51 I HN 0.487 nan 8.210 nan 0.000 0.420 52 L N 7.194 128.097 121.223 -0.533 0.000 2.317 52 L HA 0.635 4.975 4.340 -0.001 0.000 0.281 52 L C -1.096 175.456 176.870 -0.531 0.000 1.024 52 L CA -0.037 54.330 54.840 -0.788 0.000 0.810 52 L CB 1.364 42.543 42.059 -1.467 0.000 1.240 52 L HN 0.403 nan 8.230 nan 0.000 0.427 53 I N 6.136 126.390 120.570 -0.526 0.000 2.362 53 I HA 0.404 4.574 4.170 -0.001 0.000 0.289 53 I C -0.638 175.318 176.117 -0.268 0.000 0.994 53 I CA -0.336 60.713 61.300 -0.418 0.000 1.158 53 I CB 1.489 39.174 38.000 -0.524 0.000 1.315 53 I HN 0.503 nan 8.210 nan 0.000 0.451 54 I N 5.481 125.921 120.570 -0.217 0.000 2.378 54 I HA 0.436 4.605 4.170 -0.001 0.000 0.291 54 I C 0.064 176.140 176.117 -0.068 0.000 0.992 54 I CA 0.010 61.237 61.300 -0.121 0.000 1.154 54 I CB 1.822 39.743 38.000 -0.132 0.000 1.315 54 I HN 0.526 nan 8.210 nan 0.000 0.448 55 S N 3.157 118.871 115.700 0.023 0.000 2.819 55 S HA 0.569 5.038 4.470 -0.001 0.000 0.299 55 S C -0.353 174.311 174.600 0.107 0.000 1.192 55 S CA -0.452 57.807 58.200 0.100 0.000 0.847 55 S CB 1.691 65.042 63.200 0.252 0.000 1.224 55 S HN 0.707 nan 8.310 nan 0.000 0.537 56 T N 0.628 115.262 114.554 0.133 0.000 2.828 56 T HA 0.425 4.775 4.350 -0.001 0.000 0.290 56 T C -2.151 172.601 174.700 0.087 0.000 1.019 56 T CA -1.077 61.076 62.100 0.089 0.000 1.031 56 T CB 0.385 69.300 68.868 0.079 0.000 1.001 56 T HN 0.316 nan 8.240 nan 0.000 0.531 57 P HA -0.147 nan 4.420 nan 0.000 0.216 57 P C 1.956 179.277 177.300 0.036 0.000 1.153 57 P CA 1.032 64.158 63.100 0.042 0.000 0.848 57 P CB -0.014 31.703 31.700 0.028 0.000 0.787 58 Q N -0.524 119.295 119.800 0.032 0.000 2.167 58 Q HA -0.136 4.204 4.340 -0.001 0.000 0.202 58 Q C 1.183 177.188 176.000 0.008 0.000 0.970 58 Q CA 1.592 57.403 55.803 0.014 0.000 0.855 58 Q CB -1.383 27.362 28.738 0.011 0.000 0.911 58 Q HN 0.315 nan 8.270 nan 0.000 0.438 59 D N 0.677 121.103 120.400 0.043 0.000 2.271 59 D HA 0.007 4.647 4.640 -0.001 0.000 0.206 59 D C 1.533 177.889 176.300 0.092 0.000 0.967 59 D CA 0.998 55.012 54.000 0.023 0.000 0.867 59 D CB 0.130 40.986 40.800 0.094 0.000 0.960 59 D HN 0.232 nan 8.370 nan 0.000 0.509 60 T N 2.007 116.670 114.554 0.183 0.000 2.597 60 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 60 T C -0.886 173.846 174.700 0.053 0.000 1.053 60 T CA 1.492 63.721 62.100 0.216 0.000 1.165 60 T CB -1.168 67.776 68.868 0.127 0.000 0.863 60 T HN 0.152 nan 8.240 nan 0.000 0.427 61 P HA -0.099 nan 4.420 nan 0.000 0.217 61 P C 1.373 178.614 177.300 -0.098 0.000 1.148 61 P CA 1.370 64.415 63.100 -0.092 0.000 0.834 61 P CB -0.093 31.566 31.700 -0.068 0.000 0.783 62 R N -1.926 118.510 120.500 -0.106 0.000 2.075 62 R HA 0.013 4.352 4.340 -0.001 0.000 0.226 62 R C 2.382 178.606 176.300 -0.128 0.000 1.114 62 R CA 1.015 57.016 56.100 -0.166 0.000 0.972 62 R CB -0.940 29.192 30.300 -0.280 0.000 0.869 62 R HN 0.199 nan 8.270 nan 0.000 0.437 63 F N 1.542 121.510 119.950 0.031 0.000 2.095 63 F HA -0.256 4.271 4.527 -0.001 0.000 0.298 63 F C 2.814 178.666 175.800 0.087 0.000 1.104 63 F CA 1.362 59.436 58.000 0.123 0.000 1.232 63 F CB -0.128 39.012 39.000 0.233 0.000 0.987 63 F HN 0.095 nan 8.300 nan 0.000 0.475 64 Q N -0.002 119.811 119.800 0.021 0.000 2.135 64 Q HA -0.305 4.035 4.340 -0.001 0.000 0.204 64 Q C 2.223 178.145 176.000 -0.129 0.000 0.981 64 Q CA 1.722 57.322 55.803 -0.339 0.000 0.856 64 Q CB -0.227 28.135 28.738 -0.628 0.000 0.902 64 Q HN 0.498 nan 8.270 nan 0.000 0.425 65 Q N -0.007 119.743 119.800 -0.083 0.000 2.226 65 Q HA -0.182 4.157 4.340 -0.001 0.000 0.204 65 Q C 1.868 177.856 176.000 -0.020 0.000 0.975 65 Q CA 1.012 56.780 55.803 -0.059 0.000 0.866 65 Q CB 0.082 28.783 28.738 -0.062 0.000 0.915 65 Q HN 0.353 nan 8.270 nan 0.000 0.440 66 L N -0.783 120.459 121.223 0.031 0.000 2.253 66 L HA 0.117 4.456 4.340 -0.001 0.000 0.205 66 L C 1.457 178.360 176.870 0.054 0.000 1.078 66 L CA 1.220 56.105 54.840 0.075 0.000 0.805 66 L CB 0.211 42.360 42.059 0.149 0.000 0.963 66 L HN 0.245 nan 8.230 nan 0.000 0.459 67 L N -1.131 120.133 121.223 0.068 0.000 2.575 67 L HA 0.479 4.819 4.340 -0.001 0.000 0.228 67 L C 1.362 178.154 176.870 -0.131 0.000 1.075 67 L CA 0.210 55.001 54.840 -0.080 0.000 0.867 67 L CB -0.496 41.606 42.059 0.071 0.000 1.097 67 L HN 0.405 nan 8.230 nan 0.000 0.485 68 G N 2.142 110.938 108.800 -0.006 0.000 2.569 68 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.259 68 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.259 68 G C 0.192 175.141 174.900 0.081 0.000 1.263 68 G CA 0.333 45.418 45.100 -0.025 0.000 0.928 68 G HN 0.461 nan 8.290 nan 0.000 0.572 69 D N 0.470 120.884 120.400 0.024 0.000 2.339 69 D HA 0.373 5.013 4.640 -0.001 0.000 0.217 69 D C 1.863 178.156 176.300 -0.011 0.000 1.050 69 D CA 1.300 55.336 54.000 0.060 0.000 0.856 69 D CB -0.300 40.523 40.800 0.039 0.000 0.922 69 D HN 2.257 nan 8.370 nan 0.000 0.518 70 G N 0.343 109.081 108.800 -0.103 0.000 2.205 70 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.261 70 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.261 70 G C 1.299 176.163 174.900 -0.060 0.000 0.980 70 G CA 0.853 45.874 45.100 -0.131 0.000 0.632 70 G HN 0.566 nan 8.290 nan 0.000 0.533 71 S N 0.549 116.222 115.700 -0.046 0.000 2.419 71 S HA -0.106 4.363 4.470 -0.001 0.000 0.233 71 S C 1.834 176.456 174.600 0.037 0.000 1.016 71 S CA 1.424 59.627 58.200 0.005 0.000 0.974 71 S CB -0.240 62.962 63.200 0.002 0.000 0.786 71 S HN 0.474 nan 8.310 nan 0.000 0.492 72 N N 0.224 118.907 118.700 -0.028 0.000 2.459 72 N HA -0.003 4.736 4.740 -0.001 0.000 0.181 72 N C 0.146 175.840 175.510 0.307 0.000 1.046 72 N CA 0.740 53.823 53.050 0.055 0.000 0.904 72 N CB -0.236 38.221 38.487 -0.049 0.000 0.964 72 N HN 0.611 nan 8.380 nan 0.000 0.444 73 W N -0.110 121.241 121.300 0.085 0.000 3.132 73 W HA 0.444 5.104 4.660 0.001 0.000 0.364 73 W C 1.106 177.730 176.519 0.174 0.000 1.129 73 W CA -0.328 57.090 57.345 0.121 0.000 1.815 73 W CB -0.712 28.809 29.460 0.101 0.000 1.099 73 W HN 0.047 nan 8.180 nan 0.000 0.605 74 G N 0.959 109.947 108.800 0.312 0.000 2.143 74 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.248 74 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.248 74 G C 0.020 174.949 174.900 0.049 0.000 0.991 74 G CA 0.331 45.551 45.100 0.200 0.000 0.689 74 G HN 0.192 nan 8.290 nan 0.000 0.522 75 L N -0.808 120.470 121.223 0.092 0.000 2.347 75 L HA 0.790 5.130 4.340 -0.001 0.000 0.268 75 L C -0.110 176.747 176.870 -0.023 0.000 1.019 75 L CA -1.005 53.834 54.840 -0.001 0.000 0.806 75 L CB 1.381 43.499 42.059 0.098 0.000 1.339 75 L HN 0.088 nan 8.230 nan 0.000 0.463 76 D N 1.106 121.485 120.400 -0.037 0.000 2.375 76 D HA 0.391 5.030 4.640 -0.001 0.000 0.259 76 D C -1.183 175.113 176.300 -0.006 0.000 1.235 76 D CA -0.210 53.780 54.000 -0.016 0.000 0.924 76 D CB 0.531 41.319 40.800 -0.020 0.000 1.143 76 D HN 0.269 nan 8.370 nan 0.000 0.529 77 L N 2.460 123.667 121.223 -0.026 0.000 2.307 77 L HA 0.521 4.860 4.340 -0.001 0.000 0.282 77 L C 0.443 177.239 176.870 -0.123 0.000 1.051 77 L CA -0.601 54.170 54.840 -0.116 0.000 0.804 77 L CB 1.566 43.535 42.059 -0.150 0.000 1.197 77 L HN 0.310 nan 8.230 nan 0.000 0.431 78 Q N 1.454 121.081 119.800 -0.287 0.000 2.484 78 Q HA 0.584 4.923 4.340 -0.001 0.000 0.285 78 Q C -1.821 173.917 176.000 -0.436 0.000 1.097 78 Q CA -0.759 54.938 55.803 -0.176 0.000 0.802 78 Q CB 3.061 31.776 28.738 -0.038 0.000 1.444 78 Q HN 0.332 nan 8.270 nan 0.000 0.429 79 Y N -0.668 119.581 120.300 -0.084 0.000 2.576 79 Y HA 0.870 5.420 4.550 0.000 0.000 0.346 79 Y C -0.394 175.457 175.900 -0.082 0.000 1.018 79 Y CA -0.804 57.244 58.100 -0.086 0.000 1.050 79 Y CB 2.386 40.827 38.460 -0.031 0.000 1.280 79 Y HN 0.710 nan 8.280 nan 0.000 0.474 80 A N 0.389 123.254 122.820 0.075 0.000 2.601 80 A HA 0.809 5.128 4.320 -0.001 0.000 0.291 80 A C -2.161 175.441 177.584 0.030 0.000 1.075 80 A CA -0.703 51.347 52.037 0.023 0.000 0.671 80 A CB 1.095 20.067 19.000 -0.047 0.000 1.277 80 A HN 0.448 nan 8.150 nan 0.000 0.417 81 V N 0.738 120.665 119.914 0.022 0.000 2.628 81 V HA 0.580 4.699 4.120 -0.001 0.000 0.306 81 V C -0.156 175.945 176.094 0.012 0.000 1.045 81 V CA -0.377 61.940 62.300 0.028 0.000 0.905 81 V CB 1.765 33.607 31.823 0.033 0.000 0.997 81 V HN 0.874 nan 8.190 nan 0.000 0.436 82 Q N 5.136 124.947 119.800 0.017 0.000 2.508 82 Q HA 0.328 4.668 4.340 -0.001 0.000 0.247 82 Q C -1.898 174.114 176.000 0.020 0.000 1.047 82 Q CA -1.759 54.050 55.803 0.010 0.000 0.783 82 Q CB 1.880 30.619 28.738 0.002 0.000 1.172 82 Q HN 0.477 nan 8.270 nan 0.000 0.515 83 P HA -0.164 nan 4.420 nan 0.000 0.216 83 P C -0.054 177.258 177.300 0.019 0.000 1.157 83 P CA 1.095 64.206 63.100 0.019 0.000 0.880 83 P CB 0.287 31.996 31.700 0.015 0.000 0.791 84 S N -2.757 112.953 115.700 0.016 0.000 2.546 84 S HA 0.452 4.922 4.470 -0.001 0.000 0.272 84 S C -2.914 171.694 174.600 0.014 0.000 1.140 84 S CA -1.735 56.475 58.200 0.016 0.000 0.920 84 S CB 1.156 64.364 63.200 0.014 0.000 1.083 84 S HN -0.253 nan 8.310 nan 0.000 0.476 85 P HA 0.160 nan 4.420 nan 0.000 0.233 85 P C -0.655 176.653 177.300 0.013 0.000 1.576 85 P CA 0.151 63.260 63.100 0.015 0.000 0.962 85 P CB -0.737 30.972 31.700 0.016 0.000 1.859 86 D N 0.798 121.205 120.400 0.012 0.000 2.413 86 D HA 0.309 4.949 4.640 -0.001 0.000 0.237 86 D C 1.247 177.556 176.300 0.014 0.000 1.171 86 D CA 0.478 54.486 54.000 0.012 0.000 0.839 86 D CB -0.268 40.538 40.800 0.011 0.000 0.950 86 D HN 0.271 nan 8.370 nan 0.000 0.499 87 G N 0.020 108.830 108.800 0.017 0.000 2.742 87 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.686 87 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.686 87 G C 0.554 175.466 174.900 0.020 0.000 1.220 87 G CA -0.816 44.298 45.100 0.022 0.000 0.783 87 G HN 0.169 nan 8.290 nan 0.000 0.646 88 L N 1.042 122.281 121.223 0.027 0.000 2.127 88 L HA -0.130 4.210 4.340 -0.001 0.000 0.211 88 L C 3.259 180.134 176.870 0.009 0.000 1.089 88 L CA 2.233 57.083 54.840 0.015 0.000 0.757 88 L CB -0.805 41.277 42.059 0.037 0.000 0.899 88 L HN 0.933 nan 8.230 nan 0.000 0.434 89 A N -0.466 122.385 122.820 0.051 0.000 2.024 89 A HA -0.250 4.069 4.320 -0.001 0.000 0.220 89 A C 2.268 179.920 177.584 0.113 0.000 1.164 89 A CA 1.440 53.556 52.037 0.131 0.000 0.643 89 A CB -0.492 18.560 19.000 0.087 0.000 0.806 89 A HN 0.480 nan 8.150 nan 0.000 0.451 90 Q N -0.810 119.013 119.800 0.037 0.000 2.217 90 Q HA -0.255 4.084 4.340 -0.001 0.000 0.209 90 Q C 2.354 178.331 176.000 -0.039 0.000 0.988 90 Q CA 1.374 57.186 55.803 0.014 0.000 0.878 90 Q CB -0.432 28.305 28.738 -0.001 0.000 0.909 90 Q HN 0.733 nan 8.270 nan 0.000 0.424 91 A N 0.225 122.962 122.820 -0.139 0.000 1.971 91 A HA -0.231 4.089 4.320 -0.001 0.000 0.222 91 A C 1.668 179.035 177.584 -0.362 0.000 1.182 91 A CA 1.650 53.505 52.037 -0.304 0.000 0.649 91 A CB -0.992 17.715 19.000 -0.488 0.000 0.818 91 A HN 0.432 nan 8.150 nan 0.000 0.458 92 F N -0.467 119.474 119.950 -0.016 0.000 2.325 92 F HA -0.014 4.512 4.527 -0.000 0.000 0.299 92 F C 2.045 177.847 175.800 0.003 0.000 1.090 92 F CA 0.896 58.891 58.000 -0.008 0.000 1.392 92 F CB -0.192 38.776 39.000 -0.052 0.000 1.053 92 F HN 0.127 nan 8.300 nan 0.000 0.521 93 L N -0.589 120.700 121.223 0.110 0.000 2.071 93 L HA -0.116 4.223 4.340 -0.001 0.000 0.201 93 L C 2.307 179.203 176.870 0.042 0.000 1.076 93 L CA 1.040 55.925 54.840 0.075 0.000 0.755 93 L CB -0.668 41.420 42.059 0.050 0.000 0.915 93 L HN 0.038 nan 8.230 nan 0.000 0.445 94 I N 0.350 120.923 120.570 0.005 0.000 2.315 94 I HA -0.249 3.921 4.170 -0.001 0.000 0.251 94 I C 1.994 178.110 176.117 -0.003 0.000 1.125 94 I CA 1.593 62.886 61.300 -0.011 0.000 1.392 94 I CB -0.396 37.577 38.000 -0.044 0.000 1.065 94 I HN 0.302 nan 8.210 nan 0.000 0.424 95 G N -0.841 107.960 108.800 0.001 0.000 3.233 95 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.234 95 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.234 95 G C 1.209 176.212 174.900 0.172 0.000 1.137 95 G CA -0.127 45.006 45.100 0.054 0.000 0.763 95 G HN 0.375 nan 8.290 nan 0.000 0.549 96 E N 1.468 121.746 120.200 0.130 0.000 2.097 96 E HA -0.241 4.109 4.350 -0.001 0.000 0.196 96 E C 2.546 179.218 176.600 0.120 0.000 1.000 96 E CA 1.866 58.344 56.400 0.130 0.000 0.804 96 E CB -0.010 29.744 29.700 0.089 0.000 0.740 96 E HN 0.490 nan 8.360 nan 0.000 0.454 97 S N -0.297 115.472 115.700 0.115 0.000 2.414 97 S HA -0.129 4.341 4.470 -0.001 0.000 0.227 97 S C 1.880 176.553 174.600 0.121 0.000 1.022 97 S CA 0.595 58.852 58.200 0.094 0.000 0.958 97 S CB -0.588 62.658 63.200 0.076 0.000 0.797 97 S HN 0.472 nan 8.310 nan 0.000 0.493 98 F N 2.094 122.052 119.950 0.013 0.000 2.293 98 F HA 0.188 4.714 4.527 -0.001 0.000 0.300 98 F C 1.669 177.479 175.800 0.017 0.000 1.086 98 F CA 0.897 58.901 58.000 0.007 0.000 1.375 98 F CB -0.226 38.770 39.000 -0.007 0.000 1.045 98 F HN 0.159 nan 8.300 nan 0.000 0.516 99 I N -0.018 120.583 120.570 0.053 0.000 2.406 99 I HA 0.043 4.212 4.170 -0.001 0.000 0.249 99 I C 2.083 178.141 176.117 -0.097 0.000 1.122 99 I CA 0.747 62.011 61.300 -0.061 0.000 1.431 99 I CB -1.114 36.977 38.000 0.151 0.000 1.087 99 I HN 0.401 nan 8.210 nan 0.000 0.424 100 G N 1.570 110.351 108.800 -0.033 0.000 2.614 100 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.303 100 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.303 100 G C 0.387 175.279 174.900 -0.012 0.000 1.270 100 G CA 0.507 45.590 45.100 -0.028 0.000 0.988 100 G HN 0.376 nan 8.290 nan 0.000 0.551 101 N N 2.457 121.144 118.700 -0.021 0.000 2.327 101 N HA 0.203 4.943 4.740 -0.001 0.000 0.231 101 N C -0.396 175.109 175.510 -0.007 0.000 1.130 101 N CA 0.265 53.311 53.050 -0.007 0.000 0.845 101 N CB 0.166 38.649 38.487 -0.008 0.000 1.073 101 N HN 0.447 nan 8.380 nan 0.000 0.496 102 D N 0.180 120.569 120.400 -0.017 0.000 2.387 102 D HA 0.315 4.954 4.640 -0.001 0.000 0.255 102 D C 0.885 177.206 176.300 0.035 0.000 1.081 102 D CA -0.452 53.543 54.000 -0.009 0.000 0.994 102 D CB 1.870 42.638 40.800 -0.053 0.000 1.127 102 D HN -0.073 nan 8.370 nan 0.000 0.513 103 L N 0.435 121.688 121.223 0.050 0.000 2.476 103 L HA 0.215 4.554 4.340 -0.001 0.000 0.264 103 L C 1.037 177.980 176.870 0.122 0.000 1.224 103 L CA 0.309 55.206 54.840 0.094 0.000 0.821 103 L CB 0.408 42.521 42.059 0.090 0.000 1.101 103 L HN 0.481 nan 8.230 nan 0.000 0.488 104 S N 0.140 115.950 115.700 0.184 0.000 2.688 104 S HA 0.944 5.414 4.470 -0.001 0.000 0.275 104 S C -1.153 173.560 174.600 0.188 0.000 1.175 104 S CA -0.326 58.003 58.200 0.215 0.000 0.818 104 S CB 2.097 65.488 63.200 0.318 0.000 1.157 104 S HN 0.925 nan 8.310 nan 0.000 0.482 105 A N -0.020 122.879 122.820 0.133 0.000 2.589 105 A HA 0.761 5.081 4.320 -0.001 0.000 0.296 105 A C -1.951 175.646 177.584 0.022 0.000 1.062 105 A CA -0.568 51.404 52.037 -0.107 0.000 0.686 105 A CB 1.500 20.217 19.000 -0.471 0.000 1.282 105 A HN 1.653 nan 8.150 nan 0.000 0.404 106 L N 1.954 123.208 121.223 0.052 0.000 2.409 106 L HA 0.867 5.206 4.340 -0.001 0.000 0.272 106 L C -1.504 175.451 176.870 0.142 0.000 0.980 106 L CA -0.601 54.326 54.840 0.145 0.000 0.826 106 L CB 1.823 44.085 42.059 0.337 0.000 1.268 106 L HN 0.997 nan 8.230 nan 0.000 0.407 107 V N 6.121 126.087 119.914 0.087 0.000 2.709 107 V HA 0.549 4.668 4.120 -0.001 0.000 0.308 107 V C -0.621 175.558 176.094 0.142 0.000 1.062 107 V CA -0.653 61.718 62.300 0.120 0.000 0.901 107 V CB 2.144 34.014 31.823 0.080 0.000 1.003 107 V HN 0.768 nan 8.190 nan 0.000 0.425 108 L N 5.550 126.894 121.223 0.201 0.000 2.397 108 L HA 0.403 4.743 4.340 -0.001 0.000 0.271 108 L C 1.810 178.768 176.870 0.146 0.000 1.148 108 L CA 0.431 55.374 54.840 0.173 0.000 0.825 108 L CB 0.825 43.018 42.059 0.222 0.000 1.117 108 L HN 0.803 nan 8.230 nan 0.000 0.456 109 G N 0.886 109.747 108.800 0.102 0.000 2.535 109 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 109 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 109 G C 0.616 175.586 174.900 0.115 0.000 1.122 109 G CA 0.587 45.748 45.100 0.101 0.000 0.769 109 G HN 0.871 nan 8.290 nan 0.000 0.549 110 D N -0.993 119.464 120.400 0.095 0.000 2.593 110 D HA 0.064 4.703 4.640 -0.001 0.000 0.241 110 D C -0.052 176.247 176.300 -0.001 0.000 1.257 110 D CA -0.619 53.408 54.000 0.045 0.000 0.828 110 D CB -0.789 40.026 40.800 0.026 0.000 1.049 110 D HN 0.135 nan 8.370 nan 0.000 0.490 111 N N 0.693 119.425 118.700 0.052 0.000 2.421 111 N HA 0.440 5.179 4.740 -0.001 0.000 0.285 111 N C -1.215 174.240 175.510 -0.090 0.000 1.027 111 N CA -0.614 52.426 53.050 -0.016 0.000 0.918 111 N CB 2.212 40.801 38.487 0.170 0.000 1.152 111 N HN 0.108 nan 8.380 nan 0.000 0.485 112 L N 3.541 124.580 121.223 -0.306 0.000 2.406 112 L HA 0.458 4.797 4.340 -0.001 0.000 0.272 112 L C -1.675 175.034 176.870 -0.267 0.000 0.980 112 L CA -0.691 54.037 54.840 -0.187 0.000 0.831 112 L CB 0.912 42.808 42.059 -0.272 0.000 1.253 112 L HN 0.545 nan 8.230 nan 0.000 0.406 113 Y N 4.297 124.626 120.300 0.049 0.000 2.364 113 Y HA 0.513 5.062 4.550 -0.001 0.000 0.340 113 Y C -0.926 174.896 175.900 -0.130 0.000 0.975 113 Y CA -0.468 57.536 58.100 -0.159 0.000 1.089 113 Y CB 1.947 40.142 38.460 -0.441 0.000 1.192 113 Y HN 0.503 nan 8.280 nan 0.000 0.454 114 Y N 1.262 121.513 120.300 -0.081 0.000 2.504 114 Y HA 0.813 5.362 4.550 -0.001 0.000 0.344 114 Y C -0.493 175.488 175.900 0.135 0.000 1.023 114 Y CA -0.754 57.371 58.100 0.042 0.000 1.020 114 Y CB 2.258 40.854 38.460 0.227 0.000 1.282 114 Y HN 0.764 nan 8.280 nan 0.000 0.454 115 G N 2.677 110.964 108.800 -0.854 0.000 2.352 115 G HA2 0.167 4.126 3.960 -0.001 0.000 0.305 115 G HA3 0.167 4.126 3.960 -0.001 0.000 0.305 115 G C -2.261 172.541 174.900 -0.163 0.000 1.537 115 G CA -1.209 43.620 45.100 -0.451 0.000 0.959 115 G HN 1.013 nan 8.290 nan 0.000 0.668 116 H N 0.825 119.758 119.070 -0.230 0.000 2.964 116 H HA 0.410 4.965 4.556 -0.001 0.000 0.328 116 H C 1.026 176.424 175.328 0.117 0.000 1.030 116 H CA 1.826 57.835 56.048 -0.065 0.000 1.445 116 H CB 0.741 30.440 29.762 -0.104 0.000 1.449 116 H HN 0.682 nan 8.280 nan 0.000 0.581 117 D N 2.967 123.097 120.400 -0.449 0.000 3.079 117 D HA -0.271 4.369 4.640 -0.001 0.000 0.214 117 D C 1.019 177.428 176.300 0.181 0.000 1.145 117 D CA 0.919 54.794 54.000 -0.209 0.000 0.958 117 D CB -1.575 39.006 40.800 -0.365 0.000 1.117 117 D HN 0.507 nan 8.370 nan 0.000 0.416 118 F N 1.101 121.097 119.950 0.076 0.000 2.176 118 F HA -0.262 4.264 4.527 -0.001 0.000 0.301 118 F C 2.144 177.929 175.800 -0.025 0.000 1.071 118 F CA 2.677 60.671 58.000 -0.010 0.000 1.289 118 F CB -0.468 38.483 39.000 -0.082 0.000 1.028 118 F HN 0.524 nan 8.300 nan 0.000 0.494 119 H N -2.881 116.103 119.070 -0.144 0.000 2.482 119 H HA 0.049 4.604 4.556 -0.001 0.000 0.286 119 H C 1.684 176.878 175.328 -0.223 0.000 1.017 119 H CA 0.700 56.584 56.048 -0.274 0.000 1.322 119 H CB -0.290 29.367 29.762 -0.175 0.000 1.426 119 H HN 0.210 nan 8.280 nan 0.000 0.546 120 E N 1.619 121.823 120.200 0.008 0.000 2.051 120 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 120 E C 2.259 178.803 176.600 -0.093 0.000 0.991 120 E CA 0.733 57.081 56.400 -0.087 0.000 0.799 120 E CB -0.293 29.354 29.700 -0.088 0.000 0.748 120 E HN 0.255 nan 8.360 nan 0.000 0.449 121 L N 0.431 121.606 121.223 -0.081 0.000 2.021 121 L HA -0.217 4.123 4.340 -0.001 0.000 0.215 121 L C 2.018 178.756 176.870 -0.220 0.000 1.074 121 L CA 1.702 56.477 54.840 -0.109 0.000 0.760 121 L CB -0.474 41.507 42.059 -0.130 0.000 0.889 121 L HN 0.177 nan 8.230 nan 0.000 0.433 122 L N -1.005 119.966 121.223 -0.419 0.000 2.012 122 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 122 L C 2.541 179.229 176.870 -0.303 0.000 1.073 122 L CA 1.396 55.983 54.840 -0.421 0.000 0.748 122 L CB -1.418 40.333 42.059 -0.515 0.000 0.891 122 L HN 0.489 nan 8.230 nan 0.000 0.431 123 G N -0.971 107.706 108.800 -0.204 0.000 2.442 123 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.219 123 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.219 123 G C 1.712 176.508 174.900 -0.173 0.000 1.141 123 G CA 1.015 46.024 45.100 -0.152 0.000 0.763 123 G HN 0.372 nan 8.290 nan 0.000 0.554 124 S N 1.097 116.697 115.700 -0.168 0.000 2.348 124 S HA -0.039 4.431 4.470 -0.001 0.000 0.221 124 S C 2.822 177.278 174.600 -0.240 0.000 1.033 124 S CA 1.306 59.411 58.200 -0.157 0.000 1.010 124 S CB -0.485 62.645 63.200 -0.116 0.000 0.891 124 S HN 0.600 nan 8.310 nan 0.000 0.442 125 A N 0.935 123.528 122.820 -0.378 0.000 1.877 125 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 125 A C 2.282 179.504 177.584 -0.604 0.000 1.186 125 A CA 1.924 53.596 52.037 -0.609 0.000 0.620 125 A CB -1.113 17.270 19.000 -1.028 0.000 0.822 125 A HN 0.452 nan 8.150 nan 0.000 0.443 126 S N -0.848 114.495 115.700 -0.594 0.000 2.419 126 S HA -0.185 4.284 4.470 -0.001 0.000 0.233 126 S C 1.847 176.396 174.600 -0.086 0.000 1.016 126 S CA 1.622 59.695 58.200 -0.212 0.000 0.974 126 S CB -0.296 62.892 63.200 -0.019 0.000 0.786 126 S HN 0.682 nan 8.310 nan 0.000 0.492 127 Q N 0.097 119.824 119.800 -0.122 0.000 2.320 127 Q HA 0.197 4.537 4.340 -0.001 0.000 0.201 127 Q C 0.002 175.963 176.000 -0.064 0.000 0.910 127 Q CA 0.045 55.809 55.803 -0.066 0.000 0.946 127 Q CB 0.409 29.110 28.738 -0.063 0.000 1.062 127 Q HN 0.355 nan 8.270 nan 0.000 0.503 128 R N 0.524 120.970 120.500 -0.090 0.000 2.349 128 R HA 0.193 4.533 4.340 -0.001 0.000 0.299 128 R C 0.194 176.476 176.300 -0.030 0.000 1.027 128 R CA 0.038 56.097 56.100 -0.068 0.000 0.958 128 R CB 0.782 31.024 30.300 -0.097 0.000 1.047 128 R HN 0.192 nan 8.270 nan 0.000 0.468 129 Q N 0.511 120.303 119.800 -0.013 0.000 2.157 129 Q HA 0.112 4.451 4.340 -0.001 0.000 0.229 129 Q C -0.357 175.656 176.000 0.022 0.000 0.827 129 Q CA -0.019 55.790 55.803 0.010 0.000 1.055 129 Q CB 1.484 30.227 28.738 0.008 0.000 1.157 129 Q HN 0.532 nan 8.270 nan 0.000 0.482 130 T N -1.478 113.087 114.554 0.019 0.000 3.047 130 T HA 0.538 4.887 4.350 -0.001 0.000 0.340 130 T C -0.238 174.492 174.700 0.051 0.000 1.421 130 T CA 0.426 62.552 62.100 0.044 0.000 1.090 130 T CB 1.288 70.175 68.868 0.033 0.000 1.292 130 T HN 0.497 nan 8.240 nan 0.000 0.480 131 G N 2.002 110.875 108.800 0.123 0.000 2.632 131 G HA2 0.422 4.381 3.960 -0.001 0.000 0.224 131 G HA3 0.422 4.381 3.960 -0.001 0.000 0.224 131 G C -0.191 174.653 174.900 -0.093 0.000 1.341 131 G CA -0.218 44.963 45.100 0.134 0.000 0.880 131 G HN 1.917 nan 8.290 nan 0.000 0.566 132 A N -1.105 121.522 122.820 -0.321 0.000 2.454 132 A HA 0.951 5.271 4.320 -0.001 0.000 0.302 132 A C -0.071 177.320 177.584 -0.321 0.000 1.079 132 A CA 0.642 52.390 52.037 -0.483 0.000 0.731 132 A CB 1.835 20.280 19.000 -0.926 0.000 1.299 132 A HN 1.990 nan 8.150 nan 0.000 0.413 133 S N -0.160 115.344 115.700 -0.326 0.000 2.521 133 S HA 0.749 5.218 4.470 -0.001 0.000 0.295 133 S C -0.163 174.201 174.600 -0.394 0.000 1.098 133 S CA -0.329 57.655 58.200 -0.359 0.000 0.999 133 S CB 1.490 64.427 63.200 -0.438 0.000 1.034 133 S HN 1.708 nan 8.310 nan 0.000 0.483 134 V N -0.570 119.067 119.914 -0.462 0.000 3.156 134 V HA 0.854 4.973 4.120 -0.001 0.000 0.311 134 V C -1.555 174.101 176.094 -0.730 0.000 1.208 134 V CA -1.056 60.985 62.300 -0.431 0.000 1.063 134 V CB 1.196 32.961 31.823 -0.096 0.000 1.098 134 V HN 0.721 nan 8.190 nan 0.000 0.452 135 F N -0.060 119.828 119.950 -0.104 0.000 2.577 135 F HA 0.924 5.450 4.527 -0.001 0.000 0.318 135 F C 0.335 176.110 175.800 -0.042 0.000 1.065 135 F CA -0.246 57.704 58.000 -0.083 0.000 0.929 135 F CB 2.276 41.182 39.000 -0.157 0.000 1.237 135 F HN 0.918 nan 8.300 nan 0.000 0.468 136 A N 1.901 124.878 122.820 0.262 0.000 2.371 136 A HA 0.750 5.069 4.320 -0.001 0.000 0.311 136 A C -2.352 175.519 177.584 0.479 0.000 1.068 136 A CA -0.627 51.598 52.037 0.314 0.000 0.744 136 A CB 1.126 20.352 19.000 0.377 0.000 1.239 136 A HN 0.725 nan 8.150 nan 0.000 0.435 137 Y N 2.369 122.848 120.300 0.298 0.000 2.354 137 Y HA 0.340 4.890 4.550 -0.001 0.000 0.330 137 Y C -0.025 175.982 175.900 0.179 0.000 1.011 137 Y CA -0.566 57.701 58.100 0.279 0.000 1.099 137 Y CB 1.118 39.656 38.460 0.130 0.000 1.179 137 Y HN 0.850 nan 8.280 nan 0.000 0.442 138 H N 5.519 124.368 119.070 -0.368 0.000 2.964 138 H HA 0.437 4.992 4.556 -0.001 0.000 0.328 138 H C -0.755 174.357 175.328 -0.359 0.000 1.030 138 H CA 1.205 56.837 56.048 -0.694 0.000 1.445 138 H CB 0.526 29.854 29.762 -0.724 0.000 1.449 138 H HN 0.617 nan 8.280 nan 0.000 0.581 139 V N 3.143 122.903 119.914 -0.255 0.000 3.159 139 V HA 0.182 4.301 4.120 -0.001 0.000 0.308 139 V C 0.717 176.808 176.094 -0.005 0.000 1.190 139 V CA -0.993 61.321 62.300 0.023 0.000 1.037 139 V CB 1.627 33.538 31.823 0.146 0.000 1.060 139 V HN 0.607 nan 8.190 nan 0.000 0.437 140 L N 0.192 121.457 121.223 0.070 0.000 2.156 140 L HA 0.315 4.654 4.340 -0.001 0.000 0.208 140 L C 0.718 177.619 176.870 0.052 0.000 1.095 140 L CA 1.903 56.778 54.840 0.057 0.000 0.770 140 L CB -0.230 41.862 42.059 0.056 0.000 0.914 140 L HN 0.867 nan 8.230 nan 0.000 0.439 141 D N -0.285 120.173 120.400 0.096 0.000 2.502 141 D HA 0.216 4.855 4.640 -0.001 0.000 0.301 141 D C -1.845 174.557 176.300 0.170 0.000 1.202 141 D CA -1.126 52.931 54.000 0.095 0.000 0.878 141 D CB 0.967 41.807 40.800 0.067 0.000 1.062 141 D HN 0.156 nan 8.370 nan 0.000 0.499 142 P HA -0.179 nan 4.420 nan 0.000 0.219 142 P C 1.403 178.813 177.300 0.184 0.000 1.146 142 P CA 0.962 64.193 63.100 0.218 0.000 0.808 142 P CB 0.415 32.175 31.700 0.100 0.000 0.779 143 E N 1.330 121.580 120.200 0.083 0.000 2.233 143 E HA -0.219 4.131 4.350 -0.001 0.000 0.199 143 E C 1.701 178.286 176.600 -0.026 0.000 1.004 143 E CA 1.185 57.605 56.400 0.032 0.000 0.819 143 E CB -0.903 28.803 29.700 0.010 0.000 0.738 143 E HN 0.327 nan 8.360 nan 0.000 0.478 144 R N -0.639 119.788 120.500 -0.121 0.000 2.299 144 R HA 0.125 4.464 4.340 -0.001 0.000 0.197 144 R C 0.166 176.103 176.300 -0.603 0.000 0.971 144 R CA 0.363 56.218 56.100 -0.410 0.000 1.030 144 R CB 0.149 30.066 30.300 -0.639 0.000 0.932 144 R HN 0.215 nan 8.270 nan 0.000 0.477 145 Y N -1.348 119.018 120.300 0.111 0.000 2.662 145 Y HA 0.442 4.992 4.550 -0.001 0.000 0.335 145 Y C 0.939 176.918 175.900 0.133 0.000 1.066 145 Y CA -1.414 56.779 58.100 0.155 0.000 1.116 145 Y CB 0.638 39.237 38.460 0.233 0.000 1.308 145 Y HN -0.133 nan 8.280 nan 0.000 0.502 146 G N 0.617 109.628 108.800 0.352 0.000 2.340 146 G HA2 0.402 4.361 3.960 -0.001 0.000 0.245 146 G HA3 0.402 4.361 3.960 -0.001 0.000 0.245 146 G C -1.072 173.962 174.900 0.223 0.000 1.294 146 G CA -0.114 45.127 45.100 0.236 0.000 0.896 146 G HN 0.336 nan 8.290 nan 0.000 0.522 147 V N 2.804 122.809 119.914 0.153 0.000 2.555 147 V HA 0.569 4.688 4.120 -0.001 0.000 0.302 147 V C -0.064 176.067 176.094 0.062 0.000 1.038 147 V CA -0.829 61.549 62.300 0.130 0.000 0.887 147 V CB 1.710 33.601 31.823 0.113 0.000 0.991 147 V HN 0.658 nan 8.190 nan 0.000 0.434 148 V N 4.226 124.157 119.914 0.028 0.000 2.604 148 V HA 0.655 4.774 4.120 -0.001 0.000 0.305 148 V C -0.452 175.487 176.094 -0.257 0.000 1.043 148 V CA -0.253 61.962 62.300 -0.142 0.000 0.888 148 V CB 1.809 33.490 31.823 -0.236 0.000 0.995 148 V HN 1.048 nan 8.190 nan 0.000 0.429 149 E N 4.596 124.607 120.200 -0.315 0.000 2.202 149 E HA 0.574 4.924 4.350 -0.001 0.000 0.272 149 E C -1.705 174.627 176.600 -0.447 0.000 0.951 149 E CA -0.580 55.680 56.400 -0.234 0.000 0.813 149 E CB 1.576 31.232 29.700 -0.073 0.000 1.151 149 E HN 0.624 nan 8.360 nan 0.000 0.398 150 F N 1.556 121.511 119.950 0.008 0.000 2.579 150 F HA 0.272 4.798 4.527 -0.001 0.000 0.324 150 F C 0.294 176.094 175.800 -0.000 0.000 1.058 150 F CA -0.856 57.134 58.000 -0.018 0.000 0.944 150 F CB 1.186 40.147 39.000 -0.064 0.000 1.245 150 F HN 0.455 nan 8.300 nan 0.000 0.477 151 D N -0.449 120.063 120.400 0.187 0.000 2.466 151 D HA 0.122 4.761 4.640 -0.001 0.000 0.262 151 D C 0.610 176.971 176.300 0.101 0.000 1.177 151 D CA -0.540 53.527 54.000 0.111 0.000 1.035 151 D CB 0.370 41.212 40.800 0.071 0.000 1.105 151 D HN 0.414 nan 8.370 nan 0.000 0.551 152 Q N -0.363 119.476 119.800 0.065 0.000 2.443 152 Q HA -0.016 4.323 4.340 -0.001 0.000 0.213 152 Q C 1.497 177.514 176.000 0.028 0.000 0.982 152 Q CA 1.395 57.224 55.803 0.043 0.000 0.894 152 Q CB -0.550 28.208 28.738 0.033 0.000 0.947 152 Q HN 0.742 nan 8.270 nan 0.000 0.480 153 G N -0.290 108.532 108.800 0.035 0.000 3.233 153 G HA2 0.333 4.292 3.960 -0.001 0.000 0.234 153 G HA3 0.333 4.292 3.960 -0.001 0.000 0.234 153 G C 0.892 175.799 174.900 0.013 0.000 1.137 153 G CA 0.129 45.241 45.100 0.020 0.000 0.763 153 G HN 0.444 nan 8.290 nan 0.000 0.549 154 G N 0.287 109.099 108.800 0.020 0.000 2.148 154 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.254 154 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.254 154 G C 0.364 175.332 174.900 0.112 0.000 0.981 154 G CA 0.649 45.730 45.100 -0.032 0.000 0.670 154 G HN 0.881 nan 8.290 nan 0.000 0.528 155 K N 0.377 120.877 120.400 0.167 0.000 2.143 155 K HA 0.763 5.083 4.320 -0.001 0.000 0.272 155 K C 0.549 177.274 176.600 0.208 0.000 1.001 155 K CA -0.105 56.283 56.287 0.168 0.000 0.915 155 K CB 1.238 33.785 32.500 0.079 0.000 1.047 155 K HN 0.726 nan 8.250 nan 0.000 0.458 156 A N 4.952 127.839 122.820 0.112 0.000 2.409 156 A HA 0.271 4.590 4.320 -0.001 0.000 0.267 156 A C 0.772 178.302 177.584 -0.090 0.000 1.127 156 A CA -0.558 51.396 52.037 -0.139 0.000 0.795 156 A CB -0.515 18.373 19.000 -0.187 0.000 1.061 156 A HN 0.937 nan 8.150 nan 0.000 0.502 157 I N 0.148 120.646 120.570 -0.121 0.000 4.327 157 I HA 0.307 4.476 4.170 -0.001 0.000 0.331 157 I C 0.270 176.350 176.117 -0.061 0.000 1.348 157 I CA 0.384 61.649 61.300 -0.059 0.000 1.152 157 I CB 0.077 38.063 38.000 -0.022 0.000 1.151 157 I HN 0.545 nan 8.210 nan 0.000 0.410 158 S N 0.816 116.457 115.700 -0.097 0.000 2.595 158 S HA 0.704 5.173 4.470 -0.001 0.000 0.270 158 S C -1.323 173.237 174.600 -0.068 0.000 1.145 158 S CA -0.784 57.379 58.200 -0.061 0.000 0.825 158 S CB 2.029 65.208 63.200 -0.035 0.000 1.107 158 S HN 0.210 nan 8.310 nan 0.000 0.461 159 L N 1.018 122.225 121.223 -0.026 0.000 2.438 159 L HA 0.629 4.969 4.340 -0.001 0.000 0.270 159 L C -0.891 175.991 176.870 0.021 0.000 0.972 159 L CA -0.394 54.444 54.840 -0.002 0.000 0.831 159 L CB 2.104 44.172 42.059 0.017 0.000 1.273 159 L HN 0.810 nan 8.230 nan 0.000 0.405 160 E N 1.915 122.137 120.200 0.036 0.000 2.248 160 E HA 0.327 4.676 4.350 -0.001 0.000 0.267 160 E C -1.292 175.347 176.600 0.065 0.000 0.877 160 E CA -0.872 55.554 56.400 0.043 0.000 0.759 160 E CB 3.089 32.811 29.700 0.036 0.000 1.182 160 E HN 0.355 nan 8.360 nan 0.000 0.418 161 E N 2.351 122.589 120.200 0.064 0.000 2.289 161 E HA 0.076 4.426 4.350 -0.001 0.000 0.278 161 E C -0.839 175.799 176.600 0.062 0.000 1.032 161 E CA -0.251 56.196 56.400 0.078 0.000 0.854 161 E CB 0.476 30.217 29.700 0.068 0.000 1.046 161 E HN 0.366 nan 8.360 nan 0.000 0.409 162 K N 3.450 123.892 120.400 0.070 0.000 3.415 162 K HA -0.160 4.160 4.320 -0.001 0.000 0.271 162 K C -2.135 174.483 176.600 0.030 0.000 0.876 162 K CA 0.552 56.862 56.287 0.038 0.000 0.670 162 K CB -1.241 31.266 32.500 0.012 0.000 1.510 162 K HN 0.540 nan 8.250 nan 0.000 0.455 163 P HA -0.061 nan 4.420 nan 0.000 0.271 163 P C 1.006 178.320 177.300 0.023 0.000 1.216 163 P CA -0.004 63.114 63.100 0.031 0.000 0.776 163 P CB 0.734 32.457 31.700 0.038 0.000 0.881 164 L N 1.259 122.492 121.223 0.017 0.000 2.131 164 L HA -0.087 4.252 4.340 -0.001 0.000 0.210 164 L C 0.971 177.851 176.870 0.017 0.000 1.092 164 L CA 1.681 56.529 54.840 0.013 0.000 0.759 164 L CB -0.462 41.603 42.059 0.010 0.000 0.903 164 L HN 0.478 nan 8.230 nan 0.000 0.435 165 E N 0.075 120.288 120.200 0.021 0.000 2.795 165 E HA 0.264 4.614 4.350 -0.001 0.000 0.226 165 E C -2.280 174.338 176.600 0.030 0.000 1.088 165 E CA -1.822 54.593 56.400 0.024 0.000 0.812 165 E CB 1.003 30.715 29.700 0.021 0.000 1.328 165 E HN 0.064 nan 8.360 nan 0.000 0.410 166 P HA -0.050 nan 4.420 nan 0.000 0.265 166 P C 0.151 177.477 177.300 0.045 0.000 1.187 166 P CA 0.136 63.263 63.100 0.045 0.000 0.766 166 P CB 0.780 32.509 31.700 0.049 0.000 0.820 167 K N 0.319 120.748 120.400 0.048 0.000 2.444 167 K HA 0.127 4.446 4.320 -0.001 0.000 0.193 167 K C 0.751 177.398 176.600 0.077 0.000 1.024 167 K CA 0.264 56.583 56.287 0.053 0.000 1.077 167 K CB 0.145 32.670 32.500 0.041 0.000 0.833 167 K HN 0.623 nan 8.250 nan 0.000 0.517 168 S N -1.182 114.570 115.700 0.087 0.000 2.672 168 S HA 0.266 4.736 4.470 -0.001 0.000 0.271 168 S C -0.561 174.070 174.600 0.051 0.000 1.171 168 S CA -1.026 57.248 58.200 0.124 0.000 0.817 168 S CB 0.812 64.164 63.200 0.253 0.000 1.150 168 S HN -0.058 nan 8.310 nan 0.000 0.478 169 N N -0.112 118.557 118.700 -0.051 0.000 2.276 169 N HA 0.217 4.957 4.740 -0.001 0.000 0.212 169 N C -1.383 173.834 175.510 -0.488 0.000 1.127 169 N CA 0.209 53.045 53.050 -0.356 0.000 0.834 169 N CB -0.100 37.934 38.487 -0.756 0.000 1.014 169 N HN 0.532 nan 8.380 nan 0.000 0.491 170 Y N 0.937 121.226 120.300 -0.018 0.000 2.367 170 Y HA 0.458 5.008 4.550 -0.001 0.000 0.342 170 Y C 0.574 176.536 175.900 0.104 0.000 0.979 170 Y CA -0.793 57.359 58.100 0.087 0.000 1.161 170 Y CB 1.005 39.628 38.460 0.271 0.000 1.155 170 Y HN -0.060 nan 8.280 nan 0.000 0.503 171 A N 3.017 125.961 122.820 0.208 0.000 2.279 171 A HA 0.710 5.029 4.320 -0.001 0.000 0.303 171 A C -0.853 176.796 177.584 0.108 0.000 1.108 171 A CA -0.665 51.474 52.037 0.171 0.000 0.830 171 A CB 0.662 19.715 19.000 0.089 0.000 1.106 171 A HN 0.505 nan 8.150 nan 0.000 0.493 172 V N 2.389 122.350 119.914 0.080 0.000 2.350 172 V HA 0.360 4.480 4.120 -0.001 0.000 0.276 172 V C 0.979 176.988 176.094 -0.141 0.000 1.028 172 V CA 0.013 62.327 62.300 0.023 0.000 0.860 172 V CB 0.776 32.679 31.823 0.133 0.000 0.990 172 V HN 1.134 nan 8.190 nan 0.000 0.453 173 T N 1.907 116.180 114.554 -0.469 0.000 2.726 173 T HA 0.295 4.644 4.350 -0.001 0.000 0.294 173 T C 1.042 175.522 174.700 -0.366 0.000 1.013 173 T CA 0.103 61.700 62.100 -0.839 0.000 0.996 173 T CB 1.079 69.031 68.868 -1.527 0.000 1.016 173 T HN 0.809 nan 8.240 nan 0.000 0.529 174 G N 0.380 109.126 108.800 -0.091 0.000 3.581 174 G HA2 0.445 4.405 3.960 -0.001 0.000 0.255 174 G HA3 0.445 4.405 3.960 -0.001 0.000 0.255 174 G C -0.558 174.221 174.900 -0.203 0.000 1.121 174 G CA -0.357 44.736 45.100 -0.013 0.000 1.739 174 G HN 0.703 nan 8.290 nan 0.000 0.646 175 L N 0.388 121.192 121.223 -0.699 0.000 2.439 175 L HA 0.722 5.061 4.340 -0.001 0.000 0.270 175 L C -1.892 174.585 176.870 -0.655 0.000 0.972 175 L CA -1.585 53.005 54.840 -0.417 0.000 0.836 175 L CB 1.220 43.145 42.059 -0.224 0.000 1.255 175 L HN 0.156 nan 8.230 nan 0.000 0.404 176 Y N 4.372 124.604 120.300 -0.113 0.000 2.492 176 Y HA 0.665 5.214 4.550 -0.001 0.000 0.346 176 Y C -1.027 174.548 175.900 -0.541 0.000 0.997 176 Y CA -0.778 57.173 58.100 -0.248 0.000 1.025 176 Y CB 1.887 40.238 38.460 -0.183 0.000 1.263 176 Y HN 0.379 nan 8.280 nan 0.000 0.454 177 F N 2.473 122.166 119.950 -0.429 0.000 2.444 177 F HA 0.596 5.123 4.527 -0.001 0.000 0.342 177 F C -0.790 174.640 175.800 -0.616 0.000 1.121 177 F CA -1.242 56.537 58.000 -0.368 0.000 0.997 177 F CB 0.939 39.813 39.000 -0.210 0.000 1.130 177 F HN 0.366 nan 8.300 nan 0.000 0.454 178 Y N 1.029 121.386 120.300 0.095 0.000 2.545 178 Y HA 0.360 4.910 4.550 -0.001 0.000 0.348 178 Y C -0.073 175.846 175.900 0.031 0.000 1.002 178 Y CA -1.348 56.730 58.100 -0.036 0.000 1.039 178 Y CB 1.666 40.080 38.460 -0.077 0.000 1.271 178 Y HN 0.593 nan 8.280 nan 0.000 0.467 179 D N -0.447 120.085 120.400 0.219 0.000 2.496 179 D HA 0.100 4.740 4.640 -0.001 0.000 0.283 179 D C 0.347 176.739 176.300 0.153 0.000 1.214 179 D CA -0.324 53.773 54.000 0.162 0.000 1.089 179 D CB 0.325 41.214 40.800 0.148 0.000 1.141 179 D HN 0.584 nan 8.370 nan 0.000 0.580 180 Q N -1.334 118.529 119.800 0.104 0.000 2.436 180 Q HA -0.053 4.287 4.340 -0.001 0.000 0.209 180 Q C 1.685 177.708 176.000 0.039 0.000 0.965 180 Q CA 0.883 56.725 55.803 0.065 0.000 0.910 180 Q CB -0.116 28.646 28.738 0.041 0.000 0.980 180 Q HN 0.465 nan 8.270 nan 0.000 0.491 181 Q N -0.526 119.307 119.800 0.055 0.000 2.472 181 Q HA -0.026 4.314 4.340 -0.001 0.000 0.208 181 Q C 1.919 177.860 176.000 -0.099 0.000 0.958 181 Q CA 0.379 56.162 55.803 -0.034 0.000 0.932 181 Q CB 0.150 28.830 28.738 -0.097 0.000 1.007 181 Q HN 0.207 nan 8.270 nan 0.000 0.508 182 V N 0.034 119.899 119.914 -0.082 0.000 2.307 182 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 182 V C 2.031 177.930 176.094 -0.327 0.000 1.045 182 V CA 1.440 63.544 62.300 -0.325 0.000 1.024 182 V CB -0.122 31.273 31.823 -0.713 0.000 0.651 182 V HN 0.213 nan 8.190 nan 0.000 0.449 183 V N 0.614 120.428 119.914 -0.167 0.000 2.231 183 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 183 V C 2.417 178.473 176.094 -0.064 0.000 1.054 183 V CA 2.681 64.951 62.300 -0.050 0.000 1.015 183 V CB -0.876 30.960 31.823 0.022 0.000 0.638 183 V HN 0.617 nan 8.190 nan 0.000 0.444 184 D N -0.313 120.044 120.400 -0.071 0.000 2.104 184 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 184 D C 2.055 178.294 176.300 -0.102 0.000 0.994 184 D CA 1.505 55.462 54.000 -0.071 0.000 0.830 184 D CB -0.278 40.480 40.800 -0.069 0.000 0.959 184 D HN 0.425 nan 8.370 nan 0.000 0.452 185 I N 1.174 121.649 120.570 -0.158 0.000 2.264 185 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 185 I C 2.422 178.456 176.117 -0.139 0.000 1.111 185 I CA 1.129 62.320 61.300 -0.181 0.000 1.382 185 I CB -0.105 37.731 38.000 -0.274 0.000 1.060 185 I HN -0.066 nan 8.210 nan 0.000 0.418 186 A N 0.442 123.180 122.820 -0.138 0.000 1.968 186 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 186 A C 2.340 179.905 177.584 -0.032 0.000 1.169 186 A CA 1.083 53.075 52.037 -0.075 0.000 0.638 186 A CB -0.465 18.521 19.000 -0.023 0.000 0.812 186 A HN 0.300 nan 8.150 nan 0.000 0.446 187 R N 0.005 120.486 120.500 -0.033 0.000 2.127 187 R HA -0.123 4.217 4.340 -0.001 0.000 0.238 187 R C 0.398 176.684 176.300 -0.024 0.000 1.134 187 R CA 1.443 57.532 56.100 -0.018 0.000 0.975 187 R CB -0.239 30.050 30.300 -0.018 0.000 0.865 187 R HN 0.457 nan 8.270 nan 0.000 0.447 188 D N 0.151 120.528 120.400 -0.039 0.000 2.328 188 D HA 0.069 4.709 4.640 -0.001 0.000 0.221 188 D C 0.332 176.614 176.300 -0.031 0.000 1.072 188 D CA 0.263 54.242 54.000 -0.036 0.000 0.850 188 D CB 0.137 40.909 40.800 -0.046 0.000 0.922 188 D HN 0.134 nan 8.370 nan 0.000 0.516 189 L N 1.086 122.292 121.223 -0.028 0.000 2.453 189 L HA 0.231 4.570 4.340 -0.001 0.000 0.261 189 L C 0.839 177.702 176.870 -0.012 0.000 1.179 189 L CA -0.303 54.525 54.840 -0.021 0.000 0.813 189 L CB 0.634 42.683 42.059 -0.016 0.000 1.110 189 L HN -0.132 nan 8.230 nan 0.000 0.466 190 K N 1.157 121.552 120.400 -0.009 0.000 2.316 190 K HA 0.637 4.957 4.320 -0.001 0.000 0.251 190 K C -2.782 173.818 176.600 -0.000 0.000 0.934 190 K CA -2.115 54.169 56.287 -0.004 0.000 0.802 190 K CB 1.268 33.765 32.500 -0.005 0.000 1.171 190 K HN 0.123 nan 8.250 nan 0.000 0.426 191 P HA -0.104 nan 4.420 nan 0.000 0.267 191 P C -0.278 177.025 177.300 0.005 0.000 1.201 191 P CA -0.045 63.058 63.100 0.005 0.000 0.775 191 P CB 0.596 32.299 31.700 0.005 0.000 0.854 192 S N 2.647 118.352 115.700 0.008 0.000 2.634 192 S HA 0.293 4.763 4.470 -0.001 0.000 0.261 192 S C -1.641 172.963 174.600 0.007 0.000 1.271 192 S CA -0.855 57.350 58.200 0.008 0.000 0.985 192 S CB -0.027 63.180 63.200 0.012 0.000 0.968 192 S HN 0.215 nan 8.310 nan 0.000 0.568 193 P HA -0.059 nan 4.420 nan 0.000 0.214 193 P C 1.357 178.661 177.300 0.006 0.000 1.163 193 P CA 1.193 64.297 63.100 0.006 0.000 0.883 193 P CB -0.073 31.630 31.700 0.006 0.000 0.788 194 R N -1.113 119.391 120.500 0.007 0.000 2.407 194 R HA -0.084 4.255 4.340 -0.001 0.000 0.241 194 R C 0.974 177.278 176.300 0.007 0.000 1.180 194 R CA 1.037 57.141 56.100 0.007 0.000 1.048 194 R CB -1.267 29.039 30.300 0.009 0.000 0.847 194 R HN 0.295 nan 8.270 nan 0.000 0.488 195 G N 1.427 110.231 108.800 0.007 0.000 2.298 195 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.287 195 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.287 195 G C -0.523 174.383 174.900 0.010 0.000 1.075 195 G CA 0.453 45.558 45.100 0.007 0.000 0.960 195 G HN 0.451 nan 8.290 nan 0.000 0.502 196 E N -1.213 118.994 120.200 0.012 0.000 2.408 196 E HA 0.561 4.911 4.350 -0.001 0.000 0.275 196 E C -0.279 176.330 176.600 0.015 0.000 0.935 196 E CA -1.188 55.221 56.400 0.014 0.000 0.775 196 E CB 1.650 31.360 29.700 0.018 0.000 1.277 196 E HN 0.149 nan 8.360 nan 0.000 0.455 197 L N 2.525 123.758 121.223 0.017 0.000 2.268 197 L HA 0.213 4.552 4.340 -0.001 0.000 0.289 197 L C -0.005 176.879 176.870 0.024 0.000 1.064 197 L CA -0.409 54.442 54.840 0.018 0.000 0.824 197 L CB 0.209 42.281 42.059 0.022 0.000 1.202 197 L HN 0.271 nan 8.230 nan 0.000 0.433 198 E N 3.188 123.401 120.200 0.021 0.000 2.229 198 E HA 0.048 4.397 4.350 -0.001 0.000 0.283 198 E C 0.877 177.486 176.600 0.016 0.000 1.030 198 E CA -0.426 55.989 56.400 0.026 0.000 0.836 198 E CB 2.374 32.091 29.700 0.029 0.000 1.068 198 E HN 0.460 nan 8.360 nan 0.000 0.401 199 I N 3.270 123.845 120.570 0.007 0.000 2.335 199 I HA -0.288 3.881 4.170 -0.001 0.000 0.251 199 I C 1.879 177.989 176.117 -0.013 0.000 1.129 199 I CA 1.765 63.038 61.300 -0.045 0.000 1.402 199 I CB -0.219 37.678 38.000 -0.171 0.000 1.069 199 I HN 0.484 nan 8.210 nan 0.000 0.424 200 T N 0.348 114.922 114.554 0.034 0.000 2.759 200 T HA -0.184 4.166 4.350 -0.001 0.000 0.269 200 T C 1.530 176.259 174.700 0.048 0.000 1.042 200 T CA 1.744 63.882 62.100 0.063 0.000 1.140 200 T CB -0.378 68.536 68.868 0.076 0.000 0.864 200 T HN 0.385 nan 8.240 nan 0.000 0.455 201 D N 0.689 121.105 120.400 0.027 0.000 2.144 201 D HA -0.042 4.597 4.640 -0.001 0.000 0.199 201 D C 2.246 178.550 176.300 0.008 0.000 0.984 201 D CA 0.533 54.541 54.000 0.014 0.000 0.834 201 D CB -0.573 40.227 40.800 0.001 0.000 0.955 201 D HN 0.211 nan 8.370 nan 0.000 0.465 202 V N 1.644 121.555 119.914 -0.004 0.000 2.343 202 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 202 V C 2.008 178.172 176.094 0.117 0.000 1.051 202 V CA 1.515 63.802 62.300 -0.022 0.000 1.036 202 V CB -0.403 31.340 31.823 -0.134 0.000 0.654 202 V HN 0.166 nan 8.190 nan 0.000 0.451 203 N N -0.083 118.700 118.700 0.139 0.000 2.216 203 N HA -0.117 4.622 4.740 -0.001 0.000 0.183 203 N C 1.960 177.571 175.510 0.169 0.000 1.017 203 N CA 1.051 54.228 53.050 0.211 0.000 0.861 203 N CB -0.442 38.147 38.487 0.170 0.000 0.986 203 N HN 0.396 nan 8.380 nan 0.000 0.428 204 R N 0.829 121.387 120.500 0.097 0.000 2.105 204 R HA -0.055 4.285 4.340 -0.001 0.000 0.239 204 R C 1.914 178.243 176.300 0.048 0.000 1.135 204 R CA 1.297 57.433 56.100 0.059 0.000 0.967 204 R CB -0.135 30.184 30.300 0.032 0.000 0.861 204 R HN 0.187 nan 8.270 nan 0.000 0.442 205 A N 0.048 122.886 122.820 0.030 0.000 1.858 205 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 205 A C 1.925 179.481 177.584 -0.048 0.000 1.190 205 A CA 1.327 53.335 52.037 -0.049 0.000 0.617 205 A CB -0.963 17.956 19.000 -0.135 0.000 0.827 205 A HN 0.453 nan 8.150 nan 0.000 0.443 206 Y N -0.852 119.442 120.300 -0.010 0.000 2.193 206 Y HA -0.211 4.339 4.550 -0.001 0.000 0.285 206 Y C 2.276 178.176 175.900 0.001 0.000 1.166 206 Y CA 1.525 59.628 58.100 0.005 0.000 1.181 206 Y CB -0.331 38.155 38.460 0.044 0.000 0.976 206 Y HN 0.365 nan 8.280 nan 0.000 0.520 207 L N 0.474 121.788 121.223 0.151 0.000 2.017 207 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 207 L C 1.931 178.823 176.870 0.037 0.000 1.073 207 L CA 1.880 56.766 54.840 0.075 0.000 0.745 207 L CB -0.619 41.468 42.059 0.046 0.000 0.894 207 L HN 0.163 nan 8.230 nan 0.000 0.432 208 E N -0.819 119.393 120.200 0.019 0.000 2.333 208 E HA -0.188 4.162 4.350 -0.001 0.000 0.198 208 E C 1.857 178.453 176.600 -0.007 0.000 1.007 208 E CA 0.666 57.065 56.400 -0.001 0.000 0.845 208 E CB 0.006 29.698 29.700 -0.013 0.000 0.766 208 E HN 0.484 nan 8.360 nan 0.000 0.507 209 R N -1.001 119.497 120.500 -0.003 0.000 2.334 209 R HA 0.118 4.458 4.340 -0.001 0.000 0.216 209 R C 0.989 177.298 176.300 0.015 0.000 0.905 209 R CA 0.480 56.575 56.100 -0.007 0.000 1.064 209 R CB 0.858 31.140 30.300 -0.031 0.000 1.046 209 R HN 0.168 nan 8.270 nan 0.000 0.508 210 G N 1.247 110.065 108.800 0.029 0.000 2.136 210 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.242 210 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.242 210 G C 0.369 175.297 174.900 0.047 0.000 0.989 210 G CA 0.037 45.155 45.100 0.030 0.000 0.682 210 G HN 0.412 nan 8.290 nan 0.000 0.522 211 Q N -1.217 118.636 119.800 0.089 0.000 2.155 211 Q HA 0.425 4.764 4.340 -0.001 0.000 0.220 211 Q C 0.259 176.338 176.000 0.132 0.000 0.819 211 Q CA -0.394 55.486 55.803 0.129 0.000 1.032 211 Q CB 0.989 29.851 28.738 0.207 0.000 1.151 211 Q HN 0.435 nan 8.270 nan 0.000 0.487 212 L N 0.607 121.883 121.223 0.088 0.000 2.275 212 L HA 0.434 4.774 4.340 -0.001 0.000 0.288 212 L C -0.614 176.235 176.870 -0.034 0.000 1.046 212 L CA 0.026 54.879 54.840 0.020 0.000 0.805 212 L CB 1.840 43.928 42.059 0.048 0.000 1.193 212 L HN -0.185 nan 8.230 nan 0.000 0.426 213 S N 3.694 119.335 115.700 -0.097 0.000 2.451 213 S HA 0.746 5.216 4.470 -0.001 0.000 0.301 213 S C -0.960 173.545 174.600 -0.158 0.000 1.116 213 S CA -0.545 57.587 58.200 -0.114 0.000 1.093 213 S CB 0.987 64.100 63.200 -0.146 0.000 1.017 213 S HN 0.452 nan 8.310 nan 0.000 0.482 214 V N 5.989 125.843 119.914 -0.099 0.000 2.357 214 V HA 0.401 4.521 4.120 -0.001 0.000 0.281 214 V C -0.494 175.572 176.094 -0.047 0.000 1.015 214 V CA -0.763 61.487 62.300 -0.082 0.000 0.827 214 V CB 1.390 33.234 31.823 0.034 0.000 1.018 214 V HN 0.790 nan 8.190 nan 0.000 0.432 215 E N 4.015 124.120 120.200 -0.159 0.000 2.266 215 E HA 0.448 4.797 4.350 -0.001 0.000 0.277 215 E C -0.099 176.564 176.600 0.104 0.000 1.018 215 E CA -0.647 55.732 56.400 -0.035 0.000 0.840 215 E CB 2.266 31.954 29.700 -0.020 0.000 1.082 215 E HN 0.304 nan 8.360 nan 0.000 0.395 219 R N -0.555 120.008 120.500 0.105 0.000 2.316 219 R HA 0.094 4.433 4.340 -0.001 0.000 0.202 219 R C 1.730 178.091 176.300 0.102 0.000 1.029 219 R CA 1.269 57.388 56.100 0.031 0.000 1.018 219 R CB -0.058 30.207 30.300 -0.060 0.000 0.888 219 R HN 0.612 nan 8.270 nan 0.000 0.471 220 G N 0.266 109.106 108.800 0.066 0.000 2.572 220 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.216 220 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.216 220 G C -0.073 174.781 174.900 -0.077 0.000 1.133 220 G CA 0.014 45.096 45.100 -0.030 0.000 0.791 220 G HN 0.238 nan 8.290 nan 0.000 0.538 221 Y N -0.205 120.227 120.300 0.219 0.000 2.374 221 Y HA 0.565 5.115 4.550 -0.001 0.000 0.322 221 Y C 0.445 176.538 175.900 0.320 0.000 1.275 221 Y CA -0.753 57.471 58.100 0.206 0.000 1.307 221 Y CB 1.593 40.147 38.460 0.157 0.000 1.282 221 Y HN 0.069 nan 8.280 nan 0.000 0.509 222 A N 1.646 124.713 122.820 0.412 0.000 2.304 222 A HA 0.463 4.782 4.320 -0.001 0.000 0.314 222 A C -2.069 175.516 177.584 0.001 0.000 1.187 222 A CA -0.457 51.712 52.037 0.220 0.000 0.810 222 A CB 0.123 19.203 19.000 0.134 0.000 1.183 222 A HN 0.755 nan 8.150 nan 0.000 0.487 223 W N 5.030 126.050 121.300 -0.467 0.000 2.362 223 W HA 0.657 5.316 4.660 -0.001 0.000 0.316 223 W C -1.914 174.312 176.519 -0.488 0.000 1.024 223 W CA -0.945 55.974 57.345 -0.711 0.000 1.270 223 W CB 0.845 29.592 29.460 -1.188 0.000 1.273 223 W HN 0.548 nan 8.180 nan 0.000 0.424 224 L N 5.941 126.679 121.223 -0.807 0.000 2.342 224 L HA 0.507 4.846 4.340 -0.001 0.000 0.271 224 L C -0.408 175.983 176.870 -0.798 0.000 1.008 224 L CA -1.130 53.250 54.840 -0.767 0.000 0.818 224 L CB 1.998 43.740 42.059 -0.527 0.000 1.296 224 L HN 0.450 nan 8.230 nan 0.000 0.427 225 D N -1.369 118.646 120.400 -0.641 0.000 2.350 225 D HA 0.323 4.962 4.640 -0.001 0.000 0.245 225 D C 0.065 176.208 176.300 -0.262 0.000 1.036 225 D CA -0.584 53.165 54.000 -0.419 0.000 0.848 225 D CB 1.898 42.506 40.800 -0.320 0.000 1.307 225 D HN 0.499 nan 8.370 nan 0.000 0.469 226 T N -0.714 113.729 114.554 -0.185 0.000 3.218 226 T HA 0.443 4.792 4.350 -0.001 0.000 0.241 226 T C 1.155 175.796 174.700 -0.098 0.000 0.929 226 T CA -0.343 61.672 62.100 -0.141 0.000 0.979 226 T CB -0.065 68.725 68.868 -0.131 0.000 1.129 226 T HN 0.496 nan 8.240 nan 0.000 0.559 227 G N 1.466 110.204 108.800 -0.105 0.000 2.595 227 G HA2 0.221 4.180 3.960 -0.001 0.000 0.213 227 G HA3 0.221 4.180 3.960 -0.001 0.000 0.213 227 G C 0.771 175.589 174.900 -0.137 0.000 1.141 227 G CA 0.497 45.541 45.100 -0.094 0.000 0.806 227 G HN 0.752 nan 8.290 nan 0.000 0.530 228 T N -3.526 110.940 114.554 -0.146 0.000 2.952 228 T HA 0.378 4.727 4.350 -0.001 0.000 0.286 228 T C 1.107 175.715 174.700 -0.154 0.000 1.024 228 T CA -0.602 61.373 62.100 -0.208 0.000 1.029 228 T CB 1.422 70.199 68.868 -0.151 0.000 1.094 228 T HN 0.117 nan 8.240 nan 0.000 0.515 229 H N 0.694 119.745 119.070 -0.031 0.000 2.387 229 H HA -0.079 4.476 4.556 -0.001 0.000 0.299 229 H C 1.443 176.754 175.328 -0.029 0.000 1.099 229 H CA 1.944 57.978 56.048 -0.024 0.000 1.315 229 H CB -0.198 29.555 29.762 -0.015 0.000 1.380 229 H HN 0.658 nan 8.280 nan 0.000 0.513 230 D N 0.182 120.631 120.400 0.081 0.000 2.103 230 D HA -0.106 4.534 4.640 -0.001 0.000 0.199 230 D C 2.392 178.682 176.300 -0.015 0.000 0.978 230 D CA 1.585 55.601 54.000 0.027 0.000 0.829 230 D CB -0.282 40.523 40.800 0.009 0.000 0.981 230 D HN 0.409 nan 8.370 nan 0.000 0.464 231 S N 0.632 116.303 115.700 -0.047 0.000 2.402 231 S HA -0.119 4.351 4.470 -0.001 0.000 0.229 231 S C 2.004 176.553 174.600 -0.084 0.000 1.021 231 S CA 0.409 58.557 58.200 -0.086 0.000 0.974 231 S CB -0.486 62.642 63.200 -0.120 0.000 0.800 231 S HN 0.155 nan 8.310 nan 0.000 0.484 232 L N 1.130 122.320 121.223 -0.054 0.000 2.017 232 L HA 0.113 4.453 4.340 -0.001 0.000 0.208 232 L C 2.253 179.109 176.870 -0.023 0.000 1.073 232 L CA 1.569 56.384 54.840 -0.041 0.000 0.745 232 L CB -1.186 40.872 42.059 -0.001 0.000 0.894 232 L HN 0.388 nan 8.230 nan 0.000 0.432 233 L N -0.273 120.950 121.223 -0.000 0.000 2.083 233 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 233 L C 2.450 179.315 176.870 -0.009 0.000 1.083 233 L CA 1.744 56.588 54.840 0.006 0.000 0.752 233 L CB -0.691 41.377 42.059 0.016 0.000 0.899 233 L HN 0.419 nan 8.230 nan 0.000 0.433 234 E N -1.015 119.168 120.200 -0.027 0.000 2.106 234 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 234 E C 2.161 178.746 176.600 -0.025 0.000 0.984 234 E CA 0.925 57.308 56.400 -0.029 0.000 0.806 234 E CB -0.170 29.498 29.700 -0.054 0.000 0.750 234 E HN 0.623 nan 8.360 nan 0.000 0.458 235 A N 0.993 123.771 122.820 -0.069 0.000 1.898 235 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 235 A C 2.414 179.990 177.584 -0.013 0.000 1.181 235 A CA 1.615 53.601 52.037 -0.086 0.000 0.620 235 A CB -1.136 17.759 19.000 -0.174 0.000 0.819 235 A HN 0.370 nan 8.150 nan 0.000 0.442 236 G N -0.715 108.077 108.800 -0.012 0.000 2.469 236 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.219 236 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.219 236 G C 1.625 176.505 174.900 -0.033 0.000 1.150 236 G CA 1.449 46.570 45.100 0.035 0.000 0.763 236 G HN 0.593 nan 8.290 nan 0.000 0.561 237 Q N -0.686 119.095 119.800 -0.032 0.000 2.172 237 Q HA 0.047 4.387 4.340 -0.001 0.000 0.200 237 Q C 2.003 177.949 176.000 -0.090 0.000 0.964 237 Q CA 0.890 56.644 55.803 -0.082 0.000 0.855 237 Q CB -0.423 28.294 28.738 -0.035 0.000 0.918 237 Q HN 0.446 nan 8.270 nan 0.000 0.444 238 F N -0.191 119.656 119.950 -0.172 0.000 2.113 238 F HA -0.138 4.388 4.527 -0.001 0.000 0.297 238 F C 1.599 177.259 175.800 -0.234 0.000 1.103 238 F CA 1.132 59.021 58.000 -0.185 0.000 1.248 238 F CB -0.094 38.807 39.000 -0.164 0.000 0.999 238 F HN 0.093 nan 8.300 nan 0.000 0.475 239 I N 0.748 121.287 120.570 -0.052 0.000 2.142 239 I HA -0.270 3.899 4.170 -0.001 0.000 0.240 239 I C 2.786 178.689 176.117 -0.358 0.000 1.078 239 I CA 1.539 62.757 61.300 -0.136 0.000 1.343 239 I CB -2.047 36.001 38.000 0.081 0.000 1.046 239 I HN 0.225 nan 8.210 nan 0.000 0.405 240 A N 0.324 122.760 122.820 -0.639 0.000 1.948 240 A HA -0.254 4.066 4.320 -0.001 0.000 0.220 240 A C 2.428 179.703 177.584 -0.513 0.000 1.177 240 A CA 2.633 54.044 52.037 -1.044 0.000 0.636 240 A CB -1.164 17.016 19.000 -1.366 0.000 0.815 240 A HN 0.441 nan 8.150 nan 0.000 0.449 241 T N 0.102 114.412 114.554 -0.408 0.000 2.746 241 T HA -0.071 4.278 4.350 -0.001 0.000 0.267 241 T C 1.794 176.304 174.700 -0.317 0.000 1.039 241 T CA 1.471 63.377 62.100 -0.324 0.000 1.142 241 T CB -0.325 68.351 68.868 -0.321 0.000 0.866 241 T HN 0.392 nan 8.240 nan 0.000 0.444 242 L N 0.455 121.433 121.223 -0.409 0.000 2.056 242 L HA -0.053 4.286 4.340 -0.001 0.000 0.207 242 L C 2.733 179.487 176.870 -0.194 0.000 1.078 242 L CA 1.373 56.009 54.840 -0.340 0.000 0.749 242 L CB -0.445 41.325 42.059 -0.481 0.000 0.901 242 L HN 0.313 nan 8.230 nan 0.000 0.433 243 E N -0.119 119.976 120.200 -0.176 0.000 2.072 243 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 243 E C 1.819 178.383 176.600 -0.060 0.000 0.985 243 E CA 0.859 57.210 56.400 -0.082 0.000 0.801 243 E CB -0.079 29.618 29.700 -0.005 0.000 0.750 243 E HN 0.459 nan 8.360 nan 0.000 0.452 244 N N 0.828 119.478 118.700 -0.082 0.000 2.396 244 N HA -0.123 4.617 4.740 -0.001 0.000 0.180 244 N C 1.832 177.314 175.510 -0.045 0.000 1.028 244 N CA 0.672 53.695 53.050 -0.045 0.000 0.893 244 N CB 0.031 38.485 38.487 -0.055 0.000 0.967 244 N HN 0.016 nan 8.380 nan 0.000 0.440 245 R N 1.311 121.769 120.500 -0.069 0.000 2.161 245 R HA 0.099 4.439 4.340 -0.001 0.000 0.213 245 R C 1.646 177.931 176.300 -0.024 0.000 1.055 245 R CA 1.165 57.233 56.100 -0.052 0.000 0.996 245 R CB 0.081 30.337 30.300 -0.074 0.000 0.901 245 R HN 0.221 nan 8.270 nan 0.000 0.456 246 Q N -1.369 118.421 119.800 -0.018 0.000 2.396 246 Q HA 0.245 4.584 4.340 -0.001 0.000 0.220 246 Q C 0.655 176.676 176.000 0.036 0.000 0.900 246 Q CA 0.517 56.329 55.803 0.015 0.000 0.925 246 Q CB 0.833 29.588 28.738 0.029 0.000 1.065 246 Q HN 0.500 nan 8.270 nan 0.000 0.535 247 G N 1.349 110.166 108.800 0.028 0.000 2.153 247 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.252 247 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.252 247 G C -0.096 174.874 174.900 0.117 0.000 0.994 247 G CA 0.332 45.467 45.100 0.059 0.000 0.698 247 G HN 0.193 nan 8.290 nan 0.000 0.521 248 L N -0.973 120.295 121.223 0.075 0.000 2.323 248 L HA 0.646 4.985 4.340 -0.001 0.000 0.265 248 L C 0.418 177.226 176.870 -0.104 0.000 1.012 248 L CA -1.250 53.668 54.840 0.130 0.000 0.820 248 L CB 1.724 43.872 42.059 0.150 0.000 1.334 248 L HN -0.084 nan 8.230 nan 0.000 0.427 249 K N 0.640 120.891 120.400 -0.248 0.000 2.123 249 K HA 0.608 4.927 4.320 -0.001 0.000 0.248 249 K C -1.078 175.509 176.600 -0.022 0.000 0.969 249 K CA -0.777 55.344 56.287 -0.277 0.000 0.882 249 K CB 2.549 34.698 32.500 -0.584 0.000 1.080 249 K HN 0.190 nan 8.250 nan 0.000 0.441 250 V N 1.167 121.105 119.914 0.041 0.000 2.532 250 V HA 0.281 4.400 4.120 -0.001 0.000 0.295 250 V C 0.278 176.397 176.094 0.042 0.000 1.041 250 V CA -0.396 61.981 62.300 0.129 0.000 0.926 250 V CB 1.032 33.002 31.823 0.245 0.000 0.992 250 V HN 1.010 nan 8.190 nan 0.000 0.457 251 A N 2.789 125.627 122.820 0.031 0.000 2.610 251 A HA -0.213 4.106 4.320 -0.001 0.000 0.299 251 A C 0.410 177.943 177.584 -0.085 0.000 1.487 251 A CA 0.739 52.727 52.037 -0.082 0.000 0.743 251 A CB -1.785 17.035 19.000 -0.300 0.000 1.070 251 A HN 1.495 nan 8.150 nan 0.000 0.439 252 C N 1.175 120.462 119.300 -0.022 0.000 2.223 252 C HA 0.662 5.121 4.460 -0.001 0.000 0.324 252 C C -0.252 174.658 174.990 -0.133 0.000 1.196 252 C CA -1.510 57.516 59.018 0.013 0.000 1.628 252 C CB 0.073 27.834 27.740 0.035 0.000 2.229 252 C HN 0.518 nan 8.230 nan 0.000 0.486 253 P HA -0.115 nan 4.420 nan 0.000 0.216 253 P C 1.187 178.127 177.300 -0.601 0.000 1.150 253 P CA 1.586 64.341 63.100 -0.575 0.000 0.837 253 P CB 0.218 31.207 31.700 -1.186 0.000 0.786 254 E N -0.235 119.578 120.200 -0.645 0.000 2.085 254 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 254 E C 2.080 178.586 176.600 -0.158 0.000 0.994 254 E CA 1.323 57.473 56.400 -0.417 0.000 0.801 254 E CB -0.564 29.003 29.700 -0.222 0.000 0.743 254 E HN 0.448 nan 8.360 nan 0.000 0.453 255 E N 0.545 120.683 120.200 -0.103 0.000 2.072 255 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 255 E C 1.989 178.571 176.600 -0.031 0.000 0.985 255 E CA 0.928 57.319 56.400 -0.015 0.000 0.801 255 E CB -0.063 29.649 29.700 0.019 0.000 0.750 255 E HN 0.246 nan 8.360 nan 0.000 0.452 256 I N 1.073 121.582 120.570 -0.102 0.000 2.202 256 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 256 I C 2.630 178.605 176.117 -0.236 0.000 1.091 256 I CA 0.979 62.182 61.300 -0.161 0.000 1.368 256 I CB -0.389 37.516 38.000 -0.158 0.000 1.058 256 I HN 0.225 nan 8.210 nan 0.000 0.410 257 A N 0.348 123.076 122.820 -0.152 0.000 1.892 257 A HA -0.317 4.002 4.320 -0.001 0.000 0.218 257 A C 2.318 179.871 177.584 -0.051 0.000 1.188 257 A CA 1.957 53.956 52.037 -0.064 0.000 0.631 257 A CB -1.152 17.944 19.000 0.160 0.000 0.822 257 A HN 0.549 nan 8.150 nan 0.000 0.447 258 Y N 0.675 120.903 120.300 -0.119 0.000 2.181 258 Y HA -0.171 4.379 4.550 -0.001 0.000 0.288 258 Y C 2.385 178.206 175.900 -0.132 0.000 1.146 258 Y CA 1.965 60.011 58.100 -0.090 0.000 1.164 258 Y CB -0.410 37.999 38.460 -0.086 0.000 0.982 258 Y HN 0.302 nan 8.280 nan 0.000 0.515 259 R N -0.226 120.105 120.500 -0.281 0.000 2.148 259 R HA -0.089 4.250 4.340 -0.001 0.000 0.223 259 R C 1.938 178.020 176.300 -0.363 0.000 1.088 259 R CA 1.292 57.173 56.100 -0.365 0.000 0.985 259 R CB -0.175 29.989 30.300 -0.225 0.000 0.880 259 R HN 0.454 nan 8.270 nan 0.000 0.451 260 Q N 0.872 120.389 119.800 -0.472 0.000 2.444 260 Q HA 0.009 4.349 4.340 -0.001 0.000 0.206 260 Q C -0.141 175.608 176.000 -0.417 0.000 0.948 260 Q CA 0.349 55.789 55.803 -0.605 0.000 0.946 260 Q CB 0.456 28.379 28.738 -1.360 0.000 1.027 260 Q HN 0.261 nan 8.270 nan 0.000 0.513 261 K N -1.118 119.125 120.400 -0.262 0.000 3.230 261 K HA -0.166 4.154 4.320 -0.001 0.000 0.285 261 K C -0.039 176.660 176.600 0.166 0.000 1.196 261 K CA 0.752 57.008 56.287 -0.051 0.000 0.838 261 K CB -1.863 30.627 32.500 -0.017 0.000 1.262 261 K HN 0.305 nan 8.250 nan 0.000 0.492 262 W N 0.979 122.302 121.300 0.039 0.000 2.770 262 W HA 0.246 4.905 4.660 -0.001 0.000 0.256 262 W C 1.457 178.030 176.519 0.090 0.000 1.291 262 W CA 0.406 57.788 57.345 0.063 0.000 1.396 262 W CB -0.183 29.320 29.460 0.072 0.000 1.114 262 W HN 0.318 nan 8.180 nan 0.000 0.637 263 I N -1.315 119.440 120.570 0.308 0.000 3.074 263 I HA 0.512 4.682 4.170 -0.001 0.000 0.310 263 I C -0.672 175.592 176.117 0.246 0.000 1.153 263 I CA -1.233 60.218 61.300 0.251 0.000 0.993 263 I CB 2.161 40.311 38.000 0.250 0.000 1.237 263 I HN -0.276 nan 8.210 nan 0.000 0.443 264 D N 2.751 123.274 120.400 0.205 0.000 2.449 264 D HA 0.581 5.220 4.640 -0.001 0.000 0.250 264 D C 1.012 177.421 176.300 0.181 0.000 1.050 264 D CA -0.347 53.784 54.000 0.219 0.000 1.024 264 D CB 1.498 42.381 40.800 0.139 0.000 1.218 264 D HN 0.712 nan 8.370 nan 0.000 0.566 265 A N 0.155 123.087 122.820 0.186 0.000 1.958 265 A HA -0.073 4.246 4.320 -0.001 0.000 0.221 265 A C 2.127 179.691 177.584 -0.034 0.000 1.178 265 A CA 2.759 54.797 52.037 0.002 0.000 0.642 265 A CB -1.433 17.596 19.000 0.048 0.000 0.816 265 A HN 0.715 nan 8.150 nan 0.000 0.453 266 A N -1.457 121.375 122.820 0.021 0.000 1.898 266 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 266 A C 2.141 179.736 177.584 0.019 0.000 1.181 266 A CA 1.983 54.030 52.037 0.016 0.000 0.620 266 A CB -0.473 18.546 19.000 0.031 0.000 0.819 266 A HN 0.506 nan 8.150 nan 0.000 0.442 267 Q N -0.917 118.909 119.800 0.044 0.000 2.119 267 Q HA -0.091 4.249 4.340 -0.001 0.000 0.201 267 Q C 1.870 177.896 176.000 0.043 0.000 0.972 267 Q CA 1.311 57.153 55.803 0.064 0.000 0.847 267 Q CB -0.418 28.382 28.738 0.103 0.000 0.903 267 Q HN 0.519 nan 8.270 nan 0.000 0.433 268 L N 0.684 121.895 121.223 -0.020 0.000 2.042 268 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 268 L C 2.028 178.857 176.870 -0.068 0.000 1.076 268 L CA 2.133 56.915 54.840 -0.097 0.000 0.749 268 L CB -0.710 41.138 42.059 -0.353 0.000 0.893 268 L HN 0.349 nan 8.230 nan 0.000 0.432 269 E N -0.736 119.424 120.200 -0.067 0.000 2.051 269 E HA -0.268 4.082 4.350 -0.001 0.000 0.192 269 E C 2.251 178.853 176.600 0.004 0.000 0.991 269 E CA 1.264 57.641 56.400 -0.040 0.000 0.799 269 E CB -0.061 29.618 29.700 -0.035 0.000 0.748 269 E HN 0.419 nan 8.360 nan 0.000 0.449 270 K N 0.151 120.564 120.400 0.021 0.000 2.074 270 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 270 K C 2.194 178.834 176.600 0.066 0.000 1.048 270 K CA 1.265 57.578 56.287 0.042 0.000 0.926 270 K CB -0.133 32.397 32.500 0.051 0.000 0.713 270 K HN 0.212 nan 8.250 nan 0.000 0.444 271 L N -0.181 121.094 121.223 0.087 0.000 2.083 271 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 271 L C 2.484 179.432 176.870 0.131 0.000 1.083 271 L CA 1.112 56.037 54.840 0.141 0.000 0.752 271 L CB -0.439 41.730 42.059 0.183 0.000 0.899 271 L HN 0.217 nan 8.230 nan 0.000 0.433 272 A N -0.081 122.789 122.820 0.084 0.000 1.929 272 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 272 A C 2.572 180.199 177.584 0.073 0.000 1.176 272 A CA 1.334 53.420 52.037 0.081 0.000 0.628 272 A CB -0.623 18.394 19.000 0.028 0.000 0.816 272 A HN 0.362 nan 8.150 nan 0.000 0.444 273 A N 0.803 123.655 122.820 0.053 0.000 1.881 273 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 273 A C 0.242 177.857 177.584 0.051 0.000 1.215 273 A CA 2.225 54.288 52.037 0.044 0.000 0.648 273 A CB -1.980 17.042 19.000 0.035 0.000 0.832 273 A HN 0.474 nan 8.150 nan 0.000 0.455 274 P HA -0.039 nan 4.420 nan 0.000 0.225 274 P C 0.841 178.179 177.300 0.064 0.000 1.148 274 P CA 0.826 63.960 63.100 0.056 0.000 0.779 274 P CB -0.085 31.652 31.700 0.061 0.000 0.780 275 L N -2.046 119.229 121.223 0.087 0.000 2.640 275 L HA 0.303 4.642 4.340 -0.001 0.000 0.230 275 L C 2.088 179.014 176.870 0.094 0.000 1.123 275 L CA 0.060 54.962 54.840 0.103 0.000 0.900 275 L CB -0.539 41.621 42.059 0.169 0.000 1.146 275 L HN -0.123 nan 8.230 nan 0.000 0.484 276 A N 0.287 123.149 122.820 0.070 0.000 2.076 276 A HA -0.162 4.157 4.320 -0.001 0.000 0.220 276 A C 2.083 179.697 177.584 0.050 0.000 1.160 276 A CA 1.324 53.395 52.037 0.057 0.000 0.653 276 A CB -0.177 18.846 19.000 0.040 0.000 0.801 276 A HN 0.138 nan 8.150 nan 0.000 0.455 277 K N 0.295 120.723 120.400 0.046 0.000 2.439 277 K HA -0.029 4.290 4.320 -0.001 0.000 0.197 277 K C 0.283 176.908 176.600 0.042 0.000 1.041 277 K CA 0.876 57.185 56.287 0.037 0.000 0.970 277 K CB -0.643 31.874 32.500 0.029 0.000 0.773 277 K HN 0.935 nan 8.250 nan 0.000 0.479 278 N N -3.285 115.452 118.700 0.061 0.000 2.577 278 N HA 0.304 5.043 4.740 -0.001 0.000 0.285 278 N C 1.144 176.711 175.510 0.094 0.000 1.309 278 N CA -0.370 52.721 53.050 0.068 0.000 0.798 278 N CB 0.581 39.107 38.487 0.064 0.000 1.463 278 N HN -0.193 nan 8.380 nan 0.000 0.518 279 G N -0.704 108.149 108.800 0.088 0.000 2.442 279 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.219 279 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.219 279 G C 0.916 175.899 174.900 0.138 0.000 1.141 279 G CA 0.814 45.969 45.100 0.093 0.000 0.763 279 G HN 0.613 nan 8.290 nan 0.000 0.554 280 Y N 1.572 121.902 120.300 0.050 0.000 2.097 280 Y HA -0.110 4.440 4.550 -0.001 0.000 0.282 280 Y C 2.910 178.890 175.900 0.132 0.000 1.152 280 Y CA 1.973 60.125 58.100 0.086 0.000 1.136 280 Y CB -0.439 38.057 38.460 0.061 0.000 0.975 280 Y HN 0.158 nan 8.280 nan 0.000 0.498 281 G N -1.058 107.917 108.800 0.292 0.000 2.408 281 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.217 281 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.217 281 G C 1.403 176.360 174.900 0.094 0.000 1.150 281 G CA 0.852 46.063 45.100 0.186 0.000 0.776 281 G HN 0.462 nan 8.290 nan 0.000 0.542 282 Q N -0.982 118.874 119.800 0.093 0.000 2.096 282 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 282 Q C 2.206 178.233 176.000 0.045 0.000 0.982 282 Q CA 1.609 57.447 55.803 0.057 0.000 0.850 282 Q CB -0.337 28.438 28.738 0.061 0.000 0.901 282 Q HN 0.643 nan 8.270 nan 0.000 0.422 283 Y N 1.052 121.305 120.300 -0.077 0.000 2.145 283 Y HA -0.202 4.348 4.550 -0.001 0.000 0.286 283 Y C 1.760 177.576 175.900 -0.140 0.000 1.145 283 Y CA 1.344 59.365 58.100 -0.131 0.000 1.148 283 Y CB -0.211 38.110 38.460 -0.230 0.000 0.981 283 Y HN 0.011 nan 8.280 nan 0.000 0.507 284 L N 0.124 121.267 121.223 -0.134 0.000 2.042 284 L HA -0.284 4.055 4.340 -0.001 0.000 0.210 284 L C 2.483 179.219 176.870 -0.223 0.000 1.076 284 L CA 1.827 56.541 54.840 -0.208 0.000 0.749 284 L CB -0.602 41.425 42.059 -0.053 0.000 0.893 284 L HN 0.203 nan 8.230 nan 0.000 0.432 285 K N -0.080 120.240 120.400 -0.135 0.000 2.025 285 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 285 K C 2.225 178.736 176.600 -0.148 0.000 1.049 285 K CA 1.259 57.475 56.287 -0.118 0.000 0.933 285 K CB -0.181 32.284 32.500 -0.058 0.000 0.714 285 K HN 0.165 nan 8.250 nan 0.000 0.438 286 R N 1.376 121.781 120.500 -0.159 0.000 2.159 286 R HA -0.091 4.248 4.340 -0.001 0.000 0.237 286 R C 2.009 178.192 176.300 -0.196 0.000 1.131 286 R CA 0.935 56.945 56.100 -0.151 0.000 0.982 286 R CB -0.184 30.041 30.300 -0.125 0.000 0.868 286 R HN 0.152 nan 8.270 nan 0.000 0.453 287 L N 0.495 121.542 121.223 -0.294 0.000 2.275 287 L HA -0.125 4.215 4.340 -0.001 0.000 0.215 287 L C 1.809 178.584 176.870 -0.159 0.000 1.119 287 L CA 0.742 55.419 54.840 -0.271 0.000 0.790 287 L CB -0.115 41.729 42.059 -0.358 0.000 0.919 287 L HN 0.309 nan 8.230 nan 0.000 0.443 288 L N -0.865 120.249 121.223 -0.182 0.000 2.478 288 L HA -0.064 4.275 4.340 -0.001 0.000 0.223 288 L C 2.004 178.839 176.870 -0.057 0.000 1.140 288 L CA 1.153 55.914 54.840 -0.131 0.000 0.842 288 L CB -0.322 41.644 42.059 -0.155 0.000 0.953 288 L HN 0.310 nan 8.230 nan 0.000 0.452 289 T N -4.241 110.272 114.554 -0.069 0.000 3.145 289 T HA 0.169 4.518 4.350 -0.001 0.000 0.281 289 T C 0.179 174.846 174.700 -0.054 0.000 1.003 289 T CA -0.465 61.605 62.100 -0.049 0.000 0.901 289 T CB 0.178 69.018 68.868 -0.047 0.000 1.112 289 T HN 0.262 nan 8.240 nan 0.000 0.535 290 E N 0.694 120.852 120.200 -0.069 0.000 2.292 290 E HA 0.424 4.773 4.350 -0.001 0.000 0.272 290 E C -1.398 175.133 176.600 -0.115 0.000 0.881 290 E CA -0.598 55.752 56.400 -0.084 0.000 0.754 290 E CB 2.041 31.692 29.700 -0.082 0.000 1.201 290 E HN 0.033 nan 8.360 nan 0.000 0.425 291 T N 2.603 117.056 114.554 -0.168 0.000 2.817 291 T HA 0.325 4.674 4.350 -0.001 0.000 0.293 291 T C -0.731 173.729 174.700 -0.401 0.000 0.964 291 T CA -0.271 61.655 62.100 -0.291 0.000 1.085 291 T CB 0.797 69.435 68.868 -0.383 0.000 0.921 291 T HN 0.247 nan 8.240 nan 0.000 0.502 292 V N 5.456 125.160 119.914 -0.350 0.000 2.376 292 V HA 0.366 4.486 4.120 -0.001 0.000 0.287 292 V C -0.640 175.320 176.094 -0.223 0.000 1.015 292 V CA -1.030 61.120 62.300 -0.250 0.000 0.834 292 V CB 0.529 32.295 31.823 -0.093 0.000 1.001 292 V HN 0.818 nan 8.190 nan 0.000 0.428 293 Y N 0.000 120.311 120.300 0.018 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 293 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758