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 1li1_1_B DATA FIRST_RESID 3 DATA SEQUENCE DHGFLVTRHS QTIDDPQcPS GTKILYHGYS LLYVQGNERA HGQDLGTAGS DATA SEQUENCE cLRKFSTMPF LFcNINNVcN FASRNDYSYW LSTPEPMPMS MAPITGENIR DATA SEQUENCE PFISRcAVcE APAMVMAVHS QTIQIPPcPS GWSSLWIGYS FVMHTSAGAE DATA SEQUENCE GSGQALASPG ScLEEFRSAP FIEcHGRGTc NYYANAYSFW LATIERSEMF DATA SEQUENCE KKPTPSTLKA GELRTHVSRc QVcMRRT 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.133 176.300 -0.279 0.000 2.045 3 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 3 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 4 H N 1.362 120.292 119.070 -0.233 0.000 2.533 4 H HA 0.353 4.909 4.556 0.000 0.000 0.271 4 H C 1.156 176.121 175.328 -0.605 0.000 1.000 4 H CA 0.949 56.748 56.048 -0.416 0.000 1.149 4 H CB 0.737 30.269 29.762 -0.384 0.000 1.375 4 H HN 0.717 nan 8.280 nan 0.000 0.582 5 G N 0.918 109.409 108.800 -0.515 0.000 2.309 5 G HA2 -0.202 3.758 3.960 0.000 0.000 0.183 5 G HA3 -0.202 3.758 3.960 0.000 0.000 0.183 5 G C -0.577 174.103 174.900 -0.366 0.000 1.063 5 G CA -0.670 44.220 45.100 -0.349 0.000 0.768 5 G HN 0.096 nan 8.290 nan 0.000 0.490 6 F N 0.106 120.087 119.950 0.052 0.000 2.396 6 F HA 0.732 5.259 4.527 0.000 0.000 0.343 6 F C 0.983 176.808 175.800 0.040 0.000 1.104 6 F CA -0.850 57.179 58.000 0.047 0.000 1.161 6 F CB 1.094 40.117 39.000 0.040 0.000 1.146 6 F HN 0.003 nan 8.300 nan 0.000 0.522 7 L N 3.310 124.663 121.223 0.218 0.000 2.342 7 L HA 0.777 5.117 4.340 0.000 0.000 0.271 7 L C -0.849 176.101 176.870 0.135 0.000 1.008 7 L CA -1.152 53.770 54.840 0.136 0.000 0.818 7 L CB 2.170 44.289 42.059 0.100 0.000 1.296 7 L HN 0.411 nan 8.230 nan 0.000 0.427 8 V N 1.351 121.328 119.914 0.105 0.000 2.638 8 V HA 0.568 4.688 4.120 0.000 0.000 0.306 8 V C -0.547 175.611 176.094 0.107 0.000 1.052 8 V CA 0.032 62.411 62.300 0.131 0.000 0.885 8 V CB 2.412 34.325 31.823 0.151 0.000 0.999 8 V HN 0.827 nan 8.190 nan 0.000 0.424 9 T N 7.267 121.905 114.554 0.140 0.000 2.823 9 T HA 0.615 4.965 4.350 0.000 0.000 0.279 9 T C -0.546 174.195 174.700 0.068 0.000 0.998 9 T CA -0.421 61.697 62.100 0.029 0.000 0.994 9 T CB 1.280 70.164 68.868 0.027 0.000 0.960 9 T HN 0.793 nan 8.240 nan 0.000 0.448 10 R N 1.385 121.780 120.500 -0.175 0.000 2.686 10 R HA 0.420 4.760 4.340 0.000 0.000 0.286 10 R C -1.265 174.757 176.300 -0.462 0.000 0.969 10 R CA -0.704 55.218 56.100 -0.296 0.000 0.898 10 R CB 1.047 31.148 30.300 -0.331 0.000 1.183 10 R HN 0.681 nan 8.270 nan 0.000 0.456 11 H N 1.587 120.583 119.070 -0.123 0.000 2.547 11 H HA 0.131 4.688 4.556 0.000 0.000 0.342 11 H C 0.576 175.855 175.328 -0.082 0.000 1.048 11 H CA -0.225 55.802 56.048 -0.036 0.000 1.204 11 H CB 2.410 32.198 29.762 0.044 0.000 1.493 11 H HN 0.795 nan 8.280 nan 0.000 0.511 12 S N 2.158 117.883 115.700 0.043 0.000 2.436 12 S HA -0.133 4.337 4.470 0.000 0.000 0.228 12 S C 0.745 175.367 174.600 0.036 0.000 1.014 12 S CA 0.508 58.709 58.200 0.002 0.000 0.950 12 S CB 0.057 63.254 63.200 -0.006 0.000 0.784 12 S HN 0.771 nan 8.310 nan 0.000 0.504 13 Q N 0.984 120.839 119.800 0.092 0.000 2.494 13 Q HA -0.157 4.183 4.340 0.000 0.000 0.266 13 Q C 0.063 176.097 176.000 0.056 0.000 1.053 13 Q CA 0.980 56.835 55.803 0.086 0.000 1.029 13 Q CB -2.568 26.207 28.738 0.062 0.000 1.423 13 Q HN 0.939 nan 8.270 nan 0.000 0.516 14 T N -3.836 110.745 114.554 0.045 0.000 2.754 14 T HA 0.649 4.999 4.350 0.000 0.000 0.296 14 T C 0.817 175.523 174.700 0.009 0.000 1.205 14 T CA -0.467 61.641 62.100 0.012 0.000 1.009 14 T CB 0.854 69.716 68.868 -0.010 0.000 1.368 14 T HN 0.313 nan 8.240 nan 0.000 0.509 15 I N -1.816 118.742 120.570 -0.020 0.000 3.291 15 I HA 0.266 4.436 4.170 0.000 0.000 0.279 15 I C -0.475 175.617 176.117 -0.042 0.000 1.294 15 I CA 0.149 61.434 61.300 -0.025 0.000 1.428 15 I CB -0.327 37.643 38.000 -0.049 0.000 1.070 15 I HN 0.327 nan 8.210 nan 0.000 0.478 16 D N 2.630 123.003 120.400 -0.046 0.000 2.210 16 D HA 0.194 4.834 4.640 0.000 0.000 0.249 16 D C -0.381 175.872 176.300 -0.079 0.000 1.062 16 D CA -0.198 53.761 54.000 -0.068 0.000 0.891 16 D CB 1.174 41.939 40.800 -0.058 0.000 1.186 16 D HN 0.088 nan 8.370 nan 0.000 0.432 17 D N 2.294 122.612 120.400 -0.137 0.000 2.455 17 D HA 0.110 4.750 4.640 0.000 0.000 0.241 17 D C -1.834 174.424 176.300 -0.070 0.000 1.138 17 D CA -0.635 53.271 54.000 -0.155 0.000 0.877 17 D CB 0.474 40.985 40.800 -0.481 0.000 1.187 17 D HN 0.133 nan 8.370 nan 0.000 0.451 18 P HA 0.116 nan 4.420 nan 0.000 0.279 18 P C -0.481 176.838 177.300 0.033 0.000 1.252 18 P CA -0.671 62.416 63.100 -0.022 0.000 0.811 18 P CB 1.089 32.744 31.700 -0.074 0.000 1.035 19 Q N 0.207 120.012 119.800 0.009 0.000 2.230 19 Q HA 0.249 4.589 4.340 0.000 0.000 0.248 19 Q C -0.122 175.895 176.000 0.027 0.000 0.915 19 Q CA -0.309 55.519 55.803 0.042 0.000 0.900 19 Q CB 1.016 29.771 28.738 0.028 0.000 1.229 19 Q HN 0.484 nan 8.270 nan 0.000 0.439 20 c N 4.247 122.870 118.600 0.039 0.000 2.662 20 c HA 0.207 4.777 4.570 0.000 0.000 0.420 20 c C -1.363 172.772 174.090 0.075 0.000 1.314 20 c CA -0.694 55.658 56.329 0.038 0.000 1.963 20 c CB -0.438 42.085 42.510 0.022 0.000 2.686 20 c HN 0.632 nan 8.230 nan 0.000 0.609 21 P HA 0.104 nan 4.420 nan 0.000 0.272 21 P C -0.518 176.848 177.300 0.109 0.000 1.240 21 P CA -0.055 63.144 63.100 0.165 0.000 0.791 21 P CB 0.305 32.187 31.700 0.303 0.000 0.978 22 S N -0.126 115.633 115.700 0.097 0.000 2.563 22 S HA 0.285 4.755 4.470 0.000 0.000 0.294 22 S C 1.522 176.154 174.600 0.053 0.000 1.279 22 S CA 1.010 59.249 58.200 0.065 0.000 1.069 22 S CB -0.775 62.459 63.200 0.058 0.000 0.828 22 S HN 0.968 nan 8.310 nan 0.000 0.497 23 G N 2.052 110.876 108.800 0.039 0.000 2.176 23 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 23 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 23 G C 0.190 175.111 174.900 0.035 0.000 0.979 23 G CA 0.280 45.397 45.100 0.029 0.000 0.641 23 G HN 1.206 nan 8.290 nan 0.000 0.530 24 T N -2.012 112.569 114.554 0.045 0.000 2.924 24 T HA 0.744 5.094 4.350 0.000 0.000 0.291 24 T C -0.468 174.253 174.700 0.034 0.000 1.045 24 T CA -0.114 62.014 62.100 0.047 0.000 1.015 24 T CB 2.392 71.298 68.868 0.063 0.000 1.103 24 T HN 0.884 nan 8.240 nan 0.000 0.496 25 K N 1.222 121.637 120.400 0.025 0.000 2.259 25 K HA 0.673 4.993 4.320 0.000 0.000 0.252 25 K C -0.776 175.817 176.600 -0.012 0.000 0.936 25 K CA -1.129 55.166 56.287 0.012 0.000 0.810 25 K CB 1.735 34.244 32.500 0.015 0.000 1.143 25 K HN 0.516 nan 8.250 nan 0.000 0.427 26 I N 3.620 124.173 120.570 -0.028 0.000 2.710 26 I HA -0.067 4.103 4.170 0.000 0.000 0.286 26 I C 0.248 176.324 176.117 -0.069 0.000 1.181 26 I CA -0.166 61.079 61.300 -0.090 0.000 1.430 26 I CB 0.248 38.191 38.000 -0.096 0.000 1.367 26 I HN 0.834 nan 8.210 nan 0.000 0.577 27 L N 7.114 128.272 121.223 -0.109 0.000 2.433 27 L HA 0.256 4.596 4.340 0.000 0.000 0.200 27 L C -0.618 176.305 176.870 0.089 0.000 1.059 27 L CA -0.189 54.655 54.840 0.007 0.000 0.835 27 L CB -0.084 42.003 42.059 0.047 0.000 1.076 27 L HN 0.747 nan 8.230 nan 0.000 0.481 28 Y N -2.626 117.575 120.300 -0.164 0.000 2.732 28 Y HA 0.515 5.065 4.550 0.000 0.000 0.342 28 Y C -1.299 174.431 175.900 -0.284 0.000 1.203 28 Y CA -1.606 56.401 58.100 -0.154 0.000 1.092 28 Y CB 0.550 38.992 38.460 -0.030 0.000 1.345 28 Y HN -0.054 nan 8.280 nan 0.000 0.458 29 H N 0.382 119.545 119.070 0.155 0.000 2.573 29 H HA 0.887 5.443 4.556 0.000 0.000 0.351 29 H C 0.158 175.576 175.328 0.149 0.000 1.163 29 H CA -0.182 55.879 56.048 0.022 0.000 1.205 29 H CB 2.150 31.892 29.762 -0.032 0.000 1.605 29 H HN 1.093 nan 8.280 nan 0.000 0.525 30 G N -0.098 108.798 108.800 0.160 0.000 2.753 30 G HA2 0.314 4.274 3.960 0.000 0.000 0.303 30 G HA3 0.314 4.274 3.960 0.000 0.000 0.303 30 G C -1.881 172.976 174.900 -0.071 0.000 1.242 30 G CA -0.650 44.523 45.100 0.122 0.000 0.810 30 G HN 0.410 nan 8.290 nan 0.000 0.515 31 Y N 0.356 120.885 120.300 0.381 0.000 2.409 31 Y HA 0.546 5.096 4.550 0.000 0.000 0.339 31 Y C 0.576 176.842 175.900 0.610 0.000 1.033 31 Y CA -0.574 57.792 58.100 0.443 0.000 1.094 31 Y CB 2.405 41.120 38.460 0.424 0.000 1.210 31 Y HN 0.265 nan 8.280 nan 0.000 0.456 32 S N 3.856 120.002 115.700 0.744 0.000 2.498 32 S HA 0.171 4.641 4.470 0.000 0.000 0.314 32 S C -0.534 174.388 174.600 0.536 0.000 1.141 32 S CA -0.425 58.152 58.200 0.628 0.000 1.087 32 S CB -0.474 63.028 63.200 0.504 0.000 1.178 32 S HN 0.436 nan 8.310 nan 0.000 0.533 33 L N 4.951 126.315 121.223 0.235 0.000 2.290 33 L HA 0.376 4.717 4.340 0.000 0.000 0.284 33 L C 0.588 177.350 176.870 -0.180 0.000 1.078 33 L CA -0.009 54.608 54.840 -0.372 0.000 0.815 33 L CB 0.769 42.534 42.059 -0.490 0.000 1.162 33 L HN 0.533 nan 8.230 nan 0.000 0.435 34 L N 6.118 127.216 121.223 -0.207 0.000 2.189 34 L HA 0.322 4.662 4.340 0.000 0.000 0.199 34 L C -0.416 176.475 176.870 0.035 0.000 1.074 34 L CA 0.981 55.777 54.840 -0.072 0.000 0.783 34 L CB -0.130 41.877 42.059 -0.086 0.000 0.955 34 L HN 0.787 nan 8.230 nan 0.000 0.460 35 Y N -2.688 117.478 120.300 -0.224 0.000 2.779 35 Y HA 0.556 5.106 4.550 0.000 0.000 0.340 35 Y C -1.127 174.770 175.900 -0.004 0.000 1.252 35 Y CA -1.558 56.449 58.100 -0.154 0.000 1.072 35 Y CB 0.190 38.568 38.460 -0.137 0.000 1.343 35 Y HN -0.081 nan 8.280 nan 0.000 0.450 36 V N -0.508 119.463 119.914 0.095 0.000 3.074 36 V HA 0.791 4.911 4.120 0.000 0.000 0.314 36 V C -1.219 174.994 176.094 0.197 0.000 1.117 36 V CA -0.934 61.420 62.300 0.091 0.000 1.014 36 V CB 1.891 33.686 31.823 -0.046 0.000 1.057 36 V HN 1.055 nan 8.190 nan 0.000 0.438 37 Q N 0.588 120.559 119.800 0.284 0.000 2.294 37 Q HA 0.672 5.012 4.340 0.000 0.000 0.264 37 Q C -0.616 175.599 176.000 0.359 0.000 0.992 37 Q CA -0.229 55.755 55.803 0.302 0.000 0.747 37 Q CB 1.662 30.598 28.738 0.330 0.000 1.262 37 Q HN 1.349 nan 8.270 nan 0.000 0.452 38 G N 2.681 111.589 108.800 0.180 0.000 2.530 38 G HA2 0.334 4.294 3.960 0.000 0.000 0.316 38 G HA3 0.334 4.294 3.960 0.000 0.000 0.316 38 G C -0.179 174.754 174.900 0.055 0.000 1.298 38 G CA -0.573 44.639 45.100 0.187 0.000 0.948 38 G HN 0.808 nan 8.290 nan 0.000 0.486 39 N N 1.485 120.180 118.700 -0.009 0.000 2.716 39 N HA -0.241 4.499 4.740 0.000 0.000 0.250 39 N C 0.745 176.256 175.510 0.002 0.000 1.033 39 N CA 1.518 54.520 53.050 -0.081 0.000 0.727 39 N CB -1.083 37.298 38.487 -0.177 0.000 0.950 39 N HN 0.933 nan 8.380 nan 0.000 0.541 40 E N -3.079 117.170 120.200 0.081 0.000 3.286 40 E HA -0.321 4.029 4.350 0.000 0.000 0.292 40 E C -0.072 176.561 176.600 0.056 0.000 0.928 40 E CA 0.954 57.406 56.400 0.088 0.000 0.982 40 E CB -1.051 28.683 29.700 0.056 0.000 1.500 40 E HN 0.672 nan 8.360 nan 0.000 0.441 41 R N 0.667 121.200 120.500 0.054 0.000 2.393 41 R HA 0.620 4.960 4.340 0.000 0.000 0.315 41 R C -0.546 175.800 176.300 0.076 0.000 0.952 41 R CA 0.111 56.232 56.100 0.034 0.000 0.842 41 R CB 1.232 31.531 30.300 -0.001 0.000 1.163 41 R HN 0.092 nan 8.270 nan 0.000 0.450 42 A N 2.914 125.782 122.820 0.079 0.000 2.340 42 A HA 0.294 4.614 4.320 0.000 0.000 0.268 42 A C -1.041 176.626 177.584 0.137 0.000 1.100 42 A CA -0.207 51.925 52.037 0.158 0.000 0.803 42 A CB 0.564 19.619 19.000 0.091 0.000 1.043 42 A HN 0.848 nan 8.150 nan 0.000 0.488 43 H N 0.285 119.394 119.070 0.065 0.000 3.096 43 H HA 0.547 5.103 4.556 0.000 0.000 0.335 43 H C -0.032 175.315 175.328 0.033 0.000 0.990 43 H CA 0.232 56.272 56.048 -0.014 0.000 1.393 43 H CB 0.865 30.591 29.762 -0.060 0.000 1.742 43 H HN 0.878 nan 8.280 nan 0.000 0.501 44 G N 2.513 111.065 108.800 -0.413 0.000 2.491 44 G HA2 0.441 4.401 3.960 0.000 0.000 0.327 44 G HA3 0.441 4.401 3.960 0.000 0.000 0.327 44 G C -1.060 173.573 174.900 -0.446 0.000 1.189 44 G CA -0.712 44.197 45.100 -0.318 0.000 0.956 44 G HN 0.532 nan 8.290 nan 0.000 0.491 45 Q N 0.925 120.594 119.800 -0.219 0.000 2.357 45 Q HA 0.161 4.501 4.340 0.000 0.000 0.266 45 Q C -0.734 175.241 176.000 -0.042 0.000 1.021 45 Q CA -0.564 55.163 55.803 -0.127 0.000 0.784 45 Q CB 1.940 30.643 28.738 -0.059 0.000 1.243 45 Q HN 0.744 nan 8.270 nan 0.000 0.465 46 D N 3.238 123.624 120.400 -0.023 0.000 2.531 46 D HA -0.076 4.565 4.640 0.000 0.000 0.239 46 D C 0.954 177.313 176.300 0.098 0.000 1.144 46 D CA 0.227 54.239 54.000 0.020 0.000 0.869 46 D CB 0.914 41.730 40.800 0.027 0.000 1.160 46 D HN 0.576 nan 8.370 nan 0.000 0.484 47 L N 3.498 124.794 121.223 0.121 0.000 2.447 47 L HA -0.107 4.234 4.340 0.000 0.000 0.225 47 L C 2.280 179.365 176.870 0.358 0.000 1.148 47 L CA 1.036 56.012 54.840 0.225 0.000 0.808 47 L CB -0.180 41.962 42.059 0.139 0.000 0.928 47 L HN 0.509 nan 8.230 nan 0.000 0.448 48 G N -0.988 107.962 108.800 0.249 0.000 3.042 48 G HA2 -0.012 3.949 3.960 0.000 0.000 0.212 48 G HA3 -0.012 3.949 3.960 0.000 0.000 0.212 48 G C 0.681 175.695 174.900 0.190 0.000 1.166 48 G CA 0.528 45.774 45.100 0.243 0.000 0.767 48 G HN 0.370 nan 8.290 nan 0.000 0.546 49 T N -3.712 110.946 114.554 0.174 0.000 2.940 49 T HA 0.633 4.983 4.350 0.000 0.000 0.288 49 T C 1.455 176.242 174.700 0.146 0.000 1.033 49 T CA 0.167 62.351 62.100 0.140 0.000 1.033 49 T CB 1.995 70.931 68.868 0.113 0.000 1.079 49 T HN 0.098 nan 8.240 nan 0.000 0.496 50 A N 1.181 124.079 122.820 0.129 0.000 2.070 50 A HA 0.178 4.499 4.320 0.000 0.000 0.220 50 A C 2.331 180.034 177.584 0.199 0.000 1.159 50 A CA 1.609 53.735 52.037 0.148 0.000 0.656 50 A CB -1.524 17.582 19.000 0.177 0.000 0.800 50 A HN 1.171 nan 8.150 nan 0.000 0.453 51 G N -0.044 108.853 108.800 0.162 0.000 2.498 51 G HA2 -0.129 3.832 3.960 0.000 0.000 0.219 51 G HA3 -0.129 3.832 3.960 0.000 0.000 0.219 51 G C 1.575 176.564 174.900 0.148 0.000 1.119 51 G CA 1.373 46.560 45.100 0.145 0.000 0.766 51 G HN 0.896 nan 8.290 nan 0.000 0.552 52 S N -2.015 113.794 115.700 0.182 0.000 2.605 52 S HA 0.204 4.674 4.470 0.000 0.000 0.217 52 S C 0.510 175.310 174.600 0.335 0.000 0.958 52 S CA -0.291 58.039 58.200 0.217 0.000 0.919 52 S CB -0.193 63.166 63.200 0.264 0.000 0.780 52 S HN 0.173 nan 8.310 nan 0.000 0.507 53 c N 2.519 121.303 118.600 0.307 0.000 2.437 53 c HA 0.617 5.187 4.570 0.000 0.000 0.307 53 c C -0.476 173.885 174.090 0.453 0.000 1.093 53 c CA -1.035 55.503 56.329 0.347 0.000 1.463 53 c CB -0.956 41.643 42.510 0.148 0.000 1.926 53 c HN 0.626 nan 8.230 nan 0.000 0.420 54 L N 6.378 127.895 121.223 0.491 0.000 2.309 54 L HA 0.489 4.829 4.340 0.000 0.000 0.282 54 L C 1.414 178.576 176.870 0.486 0.000 1.036 54 L CA -0.427 54.690 54.840 0.463 0.000 0.806 54 L CB 1.256 43.613 42.059 0.496 0.000 1.220 54 L HN 0.702 nan 8.230 nan 0.000 0.429 55 R N 1.287 121.978 120.500 0.319 0.000 2.096 55 R HA -0.051 4.289 4.340 0.000 0.000 0.235 55 R C -0.078 176.447 176.300 0.375 0.000 1.127 55 R CA 1.206 57.463 56.100 0.261 0.000 0.968 55 R CB 0.026 30.365 30.300 0.066 0.000 0.861 55 R HN 0.511 nan 8.270 nan 0.000 0.440 56 K N 0.281 120.899 120.400 0.364 0.000 2.324 56 K HA 0.203 4.523 4.320 0.000 0.000 0.253 56 K C -1.285 175.480 176.600 0.275 0.000 0.932 56 K CA -0.740 55.743 56.287 0.327 0.000 0.799 56 K CB 2.036 34.642 32.500 0.176 0.000 1.154 56 K HN -0.157 nan 8.250 nan 0.000 0.425 57 F N 1.415 121.260 119.950 -0.175 0.000 2.385 57 F HA 0.472 4.999 4.527 0.000 0.000 0.336 57 F C -0.171 175.435 175.800 -0.323 0.000 1.100 57 F CA 0.137 57.799 58.000 -0.563 0.000 1.116 57 F CB 1.460 39.657 39.000 -1.339 0.000 1.166 57 F HN 0.452 nan 8.300 nan 0.000 0.511 58 S N 2.303 117.117 115.700 -1.478 0.000 2.542 58 S HA 0.228 4.698 4.470 0.000 0.000 0.276 58 S C 0.359 174.331 174.600 -1.047 0.000 1.148 58 S CA -0.072 57.563 58.200 -0.942 0.000 0.886 58 S CB 1.105 64.154 63.200 -0.252 0.000 1.109 58 S HN 0.929 nan 8.310 nan 0.000 0.458 59 T N 0.926 115.108 114.554 -0.620 0.000 3.035 59 T HA 0.120 4.470 4.350 0.000 0.000 0.268 59 T C 0.603 175.207 174.700 -0.160 0.000 1.109 59 T CA 0.836 62.764 62.100 -0.287 0.000 1.119 59 T CB -0.236 68.553 68.868 -0.132 0.000 0.900 59 T HN 0.420 nan 8.240 nan 0.000 0.503 60 M N 2.574 122.071 119.600 -0.172 0.000 1.962 60 M HA 0.386 4.866 4.480 0.000 0.000 0.227 60 M C -2.680 173.600 176.300 -0.034 0.000 0.890 60 M CA -2.987 52.177 55.300 -0.226 0.000 0.843 60 M CB 1.915 34.273 32.600 -0.403 0.000 1.894 60 M HN -0.218 nan 8.290 nan 0.000 0.359 61 P HA 0.154 nan 4.420 nan 0.000 0.253 61 P C -0.709 176.785 177.300 0.324 0.000 1.281 61 P CA 0.418 63.644 63.100 0.211 0.000 0.792 61 P CB -0.548 31.329 31.700 0.296 0.000 1.193 62 F N -0.449 119.641 119.950 0.232 0.000 2.685 62 F HA 0.714 5.241 4.527 0.000 0.000 0.315 62 F C -1.572 174.422 175.800 0.323 0.000 1.126 62 F CA -1.852 56.278 58.000 0.216 0.000 0.950 62 F CB 0.512 39.617 39.000 0.175 0.000 1.360 62 F HN -0.266 nan 8.300 nan 0.000 0.469 63 L N 0.371 121.878 121.223 0.474 0.000 2.322 63 L HA 0.933 5.273 4.340 0.000 0.000 0.252 63 L C -1.224 175.913 176.870 0.445 0.000 1.055 63 L CA -1.456 53.603 54.840 0.366 0.000 0.849 63 L CB 1.639 43.824 42.059 0.209 0.000 1.446 63 L HN 0.863 nan 8.230 nan 0.000 0.416 64 F N -1.823 118.261 119.950 0.223 0.000 2.588 64 F HA 0.925 5.452 4.527 0.000 0.000 0.314 64 F C -0.857 175.009 175.800 0.109 0.000 1.069 64 F CA -1.265 56.837 58.000 0.170 0.000 0.931 64 F CB 1.425 40.528 39.000 0.172 0.000 1.260 64 F HN 0.659 nan 8.300 nan 0.000 0.465 65 c N 2.642 121.378 118.600 0.227 0.000 2.563 65 c HA 0.667 5.237 4.570 0.000 0.000 0.314 65 c C -0.286 173.907 174.090 0.172 0.000 1.199 65 c CA -0.677 55.717 56.329 0.107 0.000 1.564 65 c CB 1.184 43.733 42.510 0.065 0.000 2.173 65 c HN 0.977 nan 8.230 nan 0.000 0.485 66 N N 0.550 119.324 118.700 0.123 0.000 2.530 66 N HA 0.369 5.109 4.740 0.000 0.000 0.283 66 N C 0.371 175.924 175.510 0.071 0.000 1.238 66 N CA -1.008 52.115 53.050 0.121 0.000 0.971 66 N CB 0.315 38.879 38.487 0.128 0.000 1.195 66 N HN 0.667 nan 8.380 nan 0.000 0.583 67 I N -0.844 119.762 120.570 0.061 0.000 2.756 67 I HA -0.090 4.080 4.170 0.000 0.000 0.262 67 I C 0.324 176.460 176.117 0.032 0.000 1.225 67 I CA 0.810 62.135 61.300 0.041 0.000 1.472 67 I CB -0.201 37.820 38.000 0.036 0.000 1.094 67 I HN 0.393 nan 8.210 nan 0.000 0.454 68 N N 1.752 120.471 118.700 0.033 0.000 2.314 68 N HA -0.054 4.686 4.740 0.000 0.000 0.200 68 N C 0.220 175.740 175.510 0.018 0.000 1.135 68 N CA 0.212 53.275 53.050 0.023 0.000 0.835 68 N CB -0.306 38.194 38.487 0.023 0.000 0.989 68 N HN 0.271 nan 8.380 nan 0.000 0.478 69 N N -0.088 118.624 118.700 0.021 0.000 2.758 69 N HA -0.172 4.568 4.740 0.000 0.000 0.248 69 N C -1.626 173.887 175.510 0.004 0.000 1.076 69 N CA 0.295 53.353 53.050 0.013 0.000 0.696 69 N CB -1.242 37.251 38.487 0.009 0.000 0.979 69 N HN -0.080 nan 8.380 nan 0.000 0.550 70 V N 0.612 120.528 119.914 0.003 0.000 2.540 70 V HA 0.536 4.657 4.120 0.000 0.000 0.302 70 V C 0.402 176.468 176.094 -0.045 0.000 1.035 70 V CA -0.744 61.545 62.300 -0.017 0.000 0.873 70 V CB 1.824 33.641 31.823 -0.010 0.000 0.992 70 V HN 0.365 nan 8.190 nan 0.000 0.428 71 c N 4.001 122.552 118.600 -0.082 0.000 2.454 71 c HA 0.597 5.167 4.570 0.000 0.000 0.336 71 c C 0.098 174.037 174.090 -0.252 0.000 1.189 71 c CA -0.897 55.334 56.329 -0.164 0.000 1.877 71 c CB 1.326 43.776 42.510 -0.100 0.000 2.348 71 c HN 0.867 nan 8.230 nan 0.000 0.508 72 N N 0.653 119.033 118.700 -0.534 0.000 2.258 72 N HA 0.538 5.279 4.740 0.000 0.000 0.299 72 N C -1.864 173.421 175.510 -0.375 0.000 1.047 72 N CA -0.285 52.473 53.050 -0.487 0.000 0.814 72 N CB 1.914 40.015 38.487 -0.644 0.000 1.413 72 N HN 0.667 nan 8.380 nan 0.000 0.478 73 F N 2.339 122.124 119.950 -0.274 0.000 2.449 73 F HA 0.495 5.022 4.527 0.000 0.000 0.342 73 F C 0.786 176.506 175.800 -0.133 0.000 1.127 73 F CA -0.462 57.426 58.000 -0.186 0.000 0.975 73 F CB 0.822 39.740 39.000 -0.136 0.000 1.146 73 F HN 0.702 nan 8.300 nan 0.000 0.444 74 A N 3.305 125.642 122.820 -0.805 0.000 2.910 74 A HA -0.290 4.030 4.320 0.000 0.000 0.267 74 A C 1.588 178.960 177.584 -0.353 0.000 1.310 74 A CA 1.567 53.162 52.037 -0.737 0.000 0.934 74 A CB -2.334 15.955 19.000 -1.185 0.000 1.057 74 A HN 0.758 nan 8.150 nan 0.000 0.742 75 S N -1.503 114.082 115.700 -0.191 0.000 2.470 75 S HA 0.080 4.550 4.470 0.000 0.000 0.225 75 S C 1.350 175.927 174.600 -0.039 0.000 1.006 75 S CA 0.963 59.106 58.200 -0.095 0.000 0.934 75 S CB 0.075 63.245 63.200 -0.049 0.000 0.778 75 S HN 0.762 nan 8.310 nan 0.000 0.517 76 R N 1.114 121.627 120.500 0.022 0.000 2.515 76 R HA 0.321 4.661 4.340 0.000 0.000 0.209 76 R C -0.758 175.502 176.300 -0.067 0.000 1.255 76 R CA -0.262 55.855 56.100 0.027 0.000 1.006 76 R CB 0.173 30.549 30.300 0.127 0.000 1.839 76 R HN 0.080 nan 8.270 nan 0.000 0.514 77 N N 0.477 119.130 118.700 -0.079 0.000 2.886 77 N HA 0.212 4.952 4.740 0.000 0.000 0.285 77 N C -1.770 173.615 175.510 -0.209 0.000 1.706 77 N CA -0.185 52.755 53.050 -0.183 0.000 0.904 77 N CB 0.847 39.233 38.487 -0.169 0.000 1.224 77 N HN 0.278 nan 8.380 nan 0.000 0.488 78 D N 0.166 120.470 120.400 -0.160 0.000 2.440 78 D HA 0.380 5.020 4.640 0.000 0.000 0.258 78 D C -0.403 175.839 176.300 -0.097 0.000 1.092 78 D CA -0.023 53.995 54.000 0.029 0.000 1.016 78 D CB 1.106 42.029 40.800 0.204 0.000 1.141 78 D HN 0.092 nan 8.370 nan 0.000 0.552 79 Y N -0.782 119.605 120.300 0.145 0.000 2.605 79 Y HA 0.462 5.013 4.550 0.000 0.000 0.343 79 Y C 0.200 176.104 175.900 0.005 0.000 1.036 79 Y CA -1.013 57.076 58.100 -0.018 0.000 1.065 79 Y CB 1.791 40.166 38.460 -0.142 0.000 1.288 79 Y HN 0.224 nan 8.280 nan 0.000 0.481 80 S N 0.018 115.694 115.700 -0.041 0.000 2.541 80 S HA 0.808 5.278 4.470 0.000 0.000 0.280 80 S C -1.957 172.443 174.600 -0.333 0.000 1.112 80 S CA -0.803 57.374 58.200 -0.039 0.000 0.925 80 S CB 1.302 64.626 63.200 0.206 0.000 1.067 80 S HN 0.486 nan 8.310 nan 0.000 0.479 81 Y N 0.201 120.265 120.300 -0.393 0.000 2.425 81 Y HA 0.705 5.255 4.550 0.000 0.000 0.344 81 Y C -1.102 174.570 175.900 -0.381 0.000 0.969 81 Y CA -0.643 57.309 58.100 -0.246 0.000 1.052 81 Y CB 1.581 39.724 38.460 -0.527 0.000 1.215 81 Y HN 0.806 nan 8.280 nan 0.000 0.451 82 W N 2.959 124.424 121.300 0.275 0.000 2.936 82 W HA 0.663 5.323 4.660 0.000 0.000 0.338 82 W C -1.122 175.554 176.519 0.262 0.000 1.121 82 W CA -0.967 56.535 57.345 0.261 0.000 1.209 82 W CB 1.058 30.698 29.460 0.300 0.000 1.420 82 W HN 0.239 nan 8.180 nan 0.000 0.516 83 L N 3.007 124.468 121.223 0.398 0.000 2.483 83 L HA 0.225 4.565 4.340 0.000 0.000 0.276 83 L C 0.930 177.993 176.870 0.321 0.000 1.213 83 L CA 0.371 55.387 54.840 0.293 0.000 0.843 83 L CB 0.379 42.528 42.059 0.150 0.000 1.107 83 L HN 0.633 nan 8.230 nan 0.000 0.487 84 S N 0.386 116.247 115.700 0.269 0.000 2.739 84 S HA 0.704 5.174 4.470 0.000 0.000 0.306 84 S C -0.189 174.525 174.600 0.190 0.000 1.115 84 S CA -0.529 57.824 58.200 0.255 0.000 0.985 84 S CB 1.945 65.335 63.200 0.316 0.000 1.133 84 S HN 0.676 nan 8.310 nan 0.000 0.541 85 T N -2.514 112.140 114.554 0.167 0.000 2.893 85 T HA 0.583 4.934 4.350 0.000 0.000 0.279 85 T C -2.373 172.364 174.700 0.061 0.000 0.991 85 T CA -1.820 60.326 62.100 0.077 0.000 0.950 85 T CB 0.261 69.131 68.868 0.004 0.000 1.223 85 T HN 0.373 nan 8.240 nan 0.000 0.585 86 P HA 0.183 nan 4.420 nan 0.000 0.245 86 P C 0.014 177.285 177.300 -0.048 0.000 1.212 86 P CA 0.093 63.178 63.100 -0.024 0.000 0.774 86 P CB -0.089 31.589 31.700 -0.037 0.000 0.999 87 E N 2.698 122.839 120.200 -0.098 0.000 2.694 87 E HA -0.034 4.316 4.350 0.000 0.000 0.250 87 E C -1.806 174.762 176.600 -0.054 0.000 0.963 87 E CA -1.679 54.581 56.400 -0.232 0.000 0.949 87 E CB -0.358 28.924 29.700 -0.696 0.000 0.911 87 E HN 0.214 nan 8.360 nan 0.000 0.500 88 P HA -0.054 nan 4.420 nan 0.000 0.268 88 P C -0.344 177.086 177.300 0.216 0.000 1.205 88 P CA 0.177 63.302 63.100 0.040 0.000 0.771 88 P CB 0.427 32.125 31.700 -0.004 0.000 0.858 89 M N 3.165 122.864 119.600 0.164 0.000 2.238 89 M HA 0.226 4.706 4.480 0.000 0.000 0.350 89 M C -1.986 174.395 176.300 0.135 0.000 1.321 89 M CA -1.567 53.858 55.300 0.208 0.000 1.097 89 M CB -0.951 31.659 32.600 0.016 0.000 1.713 89 M HN 0.167 nan 8.290 nan 0.000 0.455 90 P HA -0.051 nan 4.420 nan 0.000 0.263 90 P C 0.489 177.811 177.300 0.036 0.000 1.168 90 P CA 0.156 63.312 63.100 0.092 0.000 0.759 90 P CB 0.434 32.175 31.700 0.068 0.000 0.782 91 M N 3.285 122.901 119.600 0.027 0.000 2.202 91 M HA -0.183 4.297 4.480 0.000 0.000 0.262 91 M C 1.824 178.126 176.300 0.004 0.000 1.063 91 M CA 2.025 57.331 55.300 0.010 0.000 1.097 91 M CB -0.953 31.651 32.600 0.008 0.000 1.382 91 M HN 0.440 nan 8.290 nan 0.000 0.413 92 S N -1.091 114.612 115.700 0.005 0.000 2.447 92 S HA -0.110 4.361 4.470 0.000 0.000 0.233 92 S C 1.382 175.978 174.600 -0.007 0.000 1.006 92 S CA 1.085 59.285 58.200 0.000 0.000 0.957 92 S CB -0.542 62.659 63.200 0.002 0.000 0.773 92 S HN 0.652 nan 8.310 nan 0.000 0.507 93 M N -0.861 118.730 119.600 -0.015 0.000 2.908 93 M HA -0.192 4.288 4.480 0.000 0.000 0.191 93 M C 0.376 176.647 176.300 -0.048 0.000 0.619 93 M CA 0.568 55.847 55.300 -0.035 0.000 0.709 93 M CB -2.438 30.146 32.600 -0.027 0.000 2.554 93 M HN 0.585 nan 8.290 nan 0.000 0.356 94 A N 0.249 123.048 122.820 -0.035 0.000 2.302 94 A HA 0.709 5.029 4.320 0.000 0.000 0.285 94 A C -2.111 175.439 177.584 -0.057 0.000 1.105 94 A CA -1.102 50.918 52.037 -0.028 0.000 0.816 94 A CB 0.117 19.110 19.000 -0.011 0.000 1.067 94 A HN 0.080 nan 8.150 nan 0.000 0.489 95 P HA 0.150 nan 4.420 nan 0.000 0.265 95 P C -0.829 176.425 177.300 -0.077 0.000 1.187 95 P CA 0.560 63.632 63.100 -0.047 0.000 0.766 95 P CB 0.248 31.974 31.700 0.044 0.000 0.820 96 I N 1.831 122.315 120.570 -0.144 0.000 2.428 96 I HA 0.416 4.586 4.170 0.000 0.000 0.296 96 I C 0.844 176.905 176.117 -0.094 0.000 0.985 96 I CA -0.141 61.070 61.300 -0.147 0.000 1.260 96 I CB 1.466 39.273 38.000 -0.322 0.000 1.389 96 I HN 0.350 nan 8.210 nan 0.000 0.484 97 T N 1.260 115.784 114.554 -0.050 0.000 2.901 97 T HA 0.758 5.108 4.350 0.000 0.000 0.293 97 T C 0.421 175.109 174.700 -0.020 0.000 1.084 97 T CA -0.181 61.901 62.100 -0.030 0.000 1.008 97 T CB 1.517 70.374 68.868 -0.018 0.000 1.170 97 T HN 1.076 nan 8.240 nan 0.000 0.509 98 G N 1.564 110.357 108.800 -0.011 0.000 2.627 98 G HA2 -0.378 3.582 3.960 0.000 0.000 0.312 98 G HA3 -0.378 3.582 3.960 0.000 0.000 0.312 98 G C 0.777 175.663 174.900 -0.025 0.000 1.299 98 G CA 1.148 46.243 45.100 -0.008 0.000 0.989 98 G HN 1.192 nan 8.290 nan 0.000 0.547 99 E N 1.046 121.233 120.200 -0.022 0.000 2.267 99 E HA -0.077 4.273 4.350 0.000 0.000 0.197 99 E C 2.236 178.819 176.600 -0.029 0.000 0.998 99 E CA 1.964 58.343 56.400 -0.034 0.000 0.830 99 E CB -0.579 29.108 29.700 -0.021 0.000 0.751 99 E HN 0.599 nan 8.360 nan 0.000 0.491 100 N N -0.667 118.032 118.700 -0.001 0.000 2.520 100 N HA -0.029 4.711 4.740 0.000 0.000 0.185 100 N C 1.303 176.882 175.510 0.116 0.000 1.068 100 N CA 0.796 53.876 53.050 0.050 0.000 0.911 100 N CB 0.012 38.534 38.487 0.058 0.000 0.961 100 N HN 0.258 nan 8.380 nan 0.000 0.446 101 I N 0.326 120.901 120.570 0.008 0.000 2.500 101 I HA -0.149 4.021 4.170 0.000 0.000 0.252 101 I C 2.496 178.565 176.117 -0.080 0.000 1.142 101 I CA 0.443 61.725 61.300 -0.030 0.000 1.451 101 I CB -0.133 37.745 38.000 -0.204 0.000 1.093 101 I HN 0.124 nan 8.210 nan 0.000 0.430 102 R N 1.738 122.124 120.500 -0.190 0.000 2.112 102 R HA -0.193 4.147 4.340 0.000 0.000 0.242 102 R C -0.547 175.669 176.300 -0.140 0.000 1.137 102 R CA 2.210 58.170 56.100 -0.233 0.000 0.944 102 R CB -1.356 28.851 30.300 -0.156 0.000 0.857 102 R HN 0.243 nan 8.270 nan 0.000 0.435 103 P HA -0.142 nan 4.420 nan 0.000 0.228 103 P C 0.469 177.563 177.300 -0.342 0.000 1.151 103 P CA 1.253 64.204 63.100 -0.249 0.000 0.770 103 P CB -0.117 31.378 31.700 -0.341 0.000 0.786 104 F N -0.536 119.354 119.950 -0.101 0.000 2.754 104 F HA 0.139 4.666 4.527 0.000 0.000 0.297 104 F C 1.369 177.141 175.800 -0.048 0.000 1.122 104 F CA -0.022 57.943 58.000 -0.058 0.000 1.400 104 F CB 0.066 39.012 39.000 -0.090 0.000 1.117 104 F HN -0.237 nan 8.300 nan 0.000 0.587 105 I N 0.344 120.936 120.570 0.037 0.000 2.325 105 I HA 0.112 4.282 4.170 0.000 0.000 0.291 105 I C 0.713 176.933 176.117 0.172 0.000 1.019 105 I CA -0.575 60.762 61.300 0.062 0.000 1.302 105 I CB 0.676 38.546 38.000 -0.216 0.000 1.401 105 I HN -0.151 nan 8.210 nan 0.000 0.485 106 S N 7.298 123.145 115.700 0.245 0.000 2.572 106 S HA 0.272 4.742 4.470 0.000 0.000 0.279 106 S C 0.295 175.053 174.600 0.263 0.000 1.341 106 S CA -0.324 58.012 58.200 0.227 0.000 1.043 106 S CB 0.565 63.910 63.200 0.243 0.000 0.887 106 S HN 0.455 nan 8.310 nan 0.000 0.516 107 R N 1.195 121.786 120.500 0.153 0.000 2.674 107 R HA 0.661 5.002 4.340 0.000 0.000 0.266 107 R C -0.242 176.122 176.300 0.106 0.000 1.016 107 R CA -0.529 55.613 56.100 0.070 0.000 1.062 107 R CB 0.767 31.039 30.300 -0.046 0.000 1.142 107 R HN 0.900 nan 8.270 nan 0.000 0.517 108 c N -1.947 116.685 118.600 0.053 0.000 3.236 108 c HA 0.964 5.535 4.570 0.000 0.000 0.312 108 c C -0.579 173.471 174.090 -0.066 0.000 1.374 108 c CA -1.206 55.083 56.329 -0.066 0.000 1.455 108 c CB 1.487 43.907 42.510 -0.151 0.000 1.834 108 c HN 0.838 nan 8.230 nan 0.000 0.460 109 A N 0.505 123.208 122.820 -0.195 0.000 2.414 109 A HA 0.825 5.146 4.320 0.000 0.000 0.306 109 A C -1.240 176.117 177.584 -0.378 0.000 1.054 109 A CA -0.447 51.411 52.037 -0.298 0.000 0.724 109 A CB 1.371 20.261 19.000 -0.184 0.000 1.267 109 A HN 1.378 nan 8.150 nan 0.000 0.418 110 V N 1.177 120.756 119.914 -0.560 0.000 2.417 110 V HA 0.491 4.611 4.120 0.000 0.000 0.291 110 V C -0.411 175.500 176.094 -0.306 0.000 1.024 110 V CA -0.383 61.640 62.300 -0.461 0.000 0.861 110 V CB 0.948 32.297 31.823 -0.789 0.000 0.985 110 V HN 1.042 nan 8.190 nan 0.000 0.436 111 c N 3.373 121.892 118.600 -0.135 0.000 2.634 111 c HA 0.564 5.134 4.570 0.000 0.000 0.313 111 c C 0.044 174.136 174.090 0.004 0.000 1.198 111 c CA -1.043 55.249 56.329 -0.063 0.000 1.605 111 c CB 1.488 43.987 42.510 -0.019 0.000 2.196 111 c HN 0.919 nan 8.230 nan 0.000 0.486 112 E N 1.150 121.360 120.200 0.018 0.000 2.227 112 E HA 0.597 4.947 4.350 0.000 0.000 0.282 112 E C -0.453 176.192 176.600 0.075 0.000 1.015 112 E CA -0.079 56.351 56.400 0.051 0.000 0.823 112 E CB 1.011 30.732 29.700 0.035 0.000 1.081 112 E HN 0.864 nan 8.360 nan 0.000 0.396 113 A N 4.932 127.829 122.820 0.127 0.000 2.356 113 A HA 0.510 4.830 4.320 0.000 0.000 0.323 113 A C -2.054 175.652 177.584 0.203 0.000 1.119 113 A CA -1.386 50.731 52.037 0.133 0.000 0.790 113 A CB 1.174 20.245 19.000 0.119 0.000 1.273 113 A HN 0.635 nan 8.150 nan 0.000 0.452 114 P HA 0.171 nan 4.420 nan 0.000 0.236 114 P C 0.308 177.709 177.300 0.169 0.000 1.177 114 P CA 1.482 64.672 63.100 0.150 0.000 0.773 114 P CB 0.392 32.120 31.700 0.048 0.000 0.878 115 A N -1.109 121.676 122.820 -0.060 0.000 2.557 115 A HA 0.632 4.952 4.320 0.000 0.000 0.292 115 A C -0.327 176.768 177.584 -0.816 0.000 1.139 115 A CA -0.711 50.956 52.037 -0.617 0.000 0.665 115 A CB 0.475 19.198 19.000 -0.462 0.000 1.285 115 A HN -0.226 nan 8.150 nan 0.000 0.433 116 M N 1.052 120.041 119.600 -1.018 0.000 2.250 116 M HA 0.363 4.843 4.480 0.000 0.000 0.325 116 M C 0.182 176.403 176.300 -0.133 0.000 1.084 116 M CA 0.200 55.195 55.300 -0.508 0.000 1.161 116 M CB 0.248 32.671 32.600 -0.296 0.000 1.481 116 M HN 0.986 nan 8.290 nan 0.000 0.449 117 V N 1.322 121.274 119.914 0.063 0.000 3.001 117 V HA 0.926 5.046 4.120 0.000 0.000 0.314 117 V C -0.674 175.504 176.094 0.140 0.000 1.099 117 V CA -1.039 61.345 62.300 0.140 0.000 0.989 117 V CB 2.261 34.095 31.823 0.018 0.000 1.040 117 V HN 1.062 nan 8.190 nan 0.000 0.434 118 M N 2.086 121.708 119.600 0.036 0.000 2.773 118 M HA 0.977 5.457 4.480 0.000 0.000 0.270 118 M C -1.220 174.962 176.300 -0.197 0.000 1.238 118 M CA -0.610 54.627 55.300 -0.105 0.000 0.832 118 M CB 1.850 34.288 32.600 -0.270 0.000 1.672 118 M HN 1.299 nan 8.290 nan 0.000 0.480 119 A N 1.327 124.030 122.820 -0.195 0.000 2.355 119 A HA 0.906 5.226 4.320 0.000 0.000 0.324 119 A C -0.702 176.699 177.584 -0.306 0.000 1.117 119 A CA -0.593 51.285 52.037 -0.266 0.000 0.785 119 A CB 1.602 20.486 19.000 -0.194 0.000 1.254 119 A HN 1.478 nan 8.150 nan 0.000 0.453 120 V N -0.363 119.312 119.914 -0.398 0.000 2.823 120 V HA 0.722 4.842 4.120 0.000 0.000 0.312 120 V C -0.764 175.048 176.094 -0.470 0.000 1.072 120 V CA -0.756 61.356 62.300 -0.312 0.000 0.937 120 V CB 1.763 33.451 31.823 -0.226 0.000 1.013 120 V HN 0.898 nan 8.190 nan 0.000 0.430 121 H N 2.134 121.182 119.070 -0.037 0.000 2.600 121 H HA 0.445 5.001 4.556 0.000 0.000 0.357 121 H C 0.542 175.864 175.328 -0.010 0.000 1.106 121 H CA 0.126 56.173 56.048 -0.002 0.000 1.193 121 H CB 2.472 32.250 29.762 0.027 0.000 1.594 121 H HN 0.888 nan 8.280 nan 0.000 0.526 122 S N 1.506 117.261 115.700 0.091 0.000 2.470 122 S HA -0.082 4.389 4.470 0.000 0.000 0.222 122 S C 0.679 175.312 174.600 0.054 0.000 1.024 122 S CA 0.145 58.371 58.200 0.044 0.000 0.931 122 S CB 0.186 63.392 63.200 0.010 0.000 0.791 122 S HN 0.743 nan 8.310 nan 0.000 0.513 123 Q N 1.192 121.044 119.800 0.087 0.000 2.494 123 Q HA -0.158 4.182 4.340 0.000 0.000 0.266 123 Q C 0.026 176.048 176.000 0.037 0.000 1.053 123 Q CA 0.997 56.840 55.803 0.067 0.000 1.029 123 Q CB -2.452 26.311 28.738 0.042 0.000 1.423 123 Q HN 0.924 nan 8.270 nan 0.000 0.516 124 T N -3.808 110.763 114.554 0.029 0.000 2.778 124 T HA 0.660 5.010 4.350 0.000 0.000 0.293 124 T C 0.799 175.494 174.700 -0.009 0.000 1.144 124 T CA -0.482 61.619 62.100 0.001 0.000 1.010 124 T CB 0.966 69.829 68.868 -0.008 0.000 1.325 124 T HN 0.336 nan 8.240 nan 0.000 0.515 125 I N -1.642 118.908 120.570 -0.033 0.000 3.444 125 I HA 0.204 4.374 4.170 0.000 0.000 0.287 125 I C 0.567 176.657 176.117 -0.045 0.000 1.302 125 I CA -0.173 61.100 61.300 -0.046 0.000 1.368 125 I CB -0.360 37.598 38.000 -0.071 0.000 1.048 125 I HN 0.434 nan 8.210 nan 0.000 0.487 126 Q N 1.435 121.214 119.800 -0.036 0.000 2.205 126 Q HA 0.449 4.789 4.340 0.000 0.000 0.249 126 Q C -0.417 175.558 176.000 -0.041 0.000 0.948 126 Q CA -1.062 54.719 55.803 -0.036 0.000 0.895 126 Q CB 2.528 31.250 28.738 -0.027 0.000 1.249 126 Q HN 0.185 nan 8.270 nan 0.000 0.458 127 I N 3.796 124.340 120.570 -0.045 0.000 2.471 127 I HA 0.133 4.303 4.170 0.000 0.000 0.286 127 I C -1.850 174.240 176.117 -0.044 0.000 1.079 127 I CA -2.288 58.982 61.300 -0.051 0.000 1.398 127 I CB -0.125 37.847 38.000 -0.046 0.000 1.403 127 I HN 0.304 nan 8.210 nan 0.000 0.530 128 P HA 0.245 nan 4.420 nan 0.000 0.276 128 P C -2.633 174.629 177.300 -0.063 0.000 1.230 128 P CA -1.279 61.789 63.100 -0.054 0.000 0.776 128 P CB 0.284 31.945 31.700 -0.065 0.000 0.888 129 P HA 0.087 nan 4.420 nan 0.000 0.274 129 P C -0.152 177.107 177.300 -0.068 0.000 1.231 129 P CA -0.256 62.816 63.100 -0.047 0.000 0.790 129 P CB 0.683 32.364 31.700 -0.032 0.000 0.951 130 c N 3.571 122.140 118.600 -0.052 0.000 2.662 130 c HA 0.195 4.765 4.570 0.000 0.000 0.420 130 c C -1.530 172.523 174.090 -0.063 0.000 1.314 130 c CA -0.488 55.804 56.329 -0.061 0.000 1.963 130 c CB -1.034 41.485 42.510 0.016 0.000 2.686 130 c HN 0.558 nan 8.230 nan 0.000 0.609 131 P HA 0.040 nan 4.420 nan 0.000 0.270 131 P C -0.379 176.945 177.300 0.041 0.000 1.227 131 P CA 0.111 63.107 63.100 -0.173 0.000 0.788 131 P CB 0.348 31.744 31.700 -0.506 0.000 0.926 132 S N 0.961 116.699 115.700 0.063 0.000 2.629 132 S HA 0.267 4.737 4.470 0.000 0.000 0.302 132 S C 1.328 176.097 174.600 0.281 0.000 1.244 132 S CA 0.941 59.218 58.200 0.127 0.000 1.098 132 S CB -1.692 61.556 63.200 0.079 0.000 0.858 132 S HN 0.874 nan 8.310 nan 0.000 0.502 133 G N 3.975 112.900 108.800 0.209 0.000 2.175 133 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 133 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 133 G C -0.353 174.573 174.900 0.045 0.000 0.982 133 G CA 0.094 45.270 45.100 0.127 0.000 0.641 133 G HN 0.635 nan 8.290 nan 0.000 0.527 134 W N 1.071 122.340 121.300 -0.052 0.000 2.689 134 W HA 0.738 5.399 4.660 0.000 0.000 0.340 134 W C 0.505 176.988 176.519 -0.061 0.000 1.060 134 W CA -0.321 56.984 57.345 -0.066 0.000 1.218 134 W CB 1.747 31.159 29.460 -0.080 0.000 1.410 134 W HN 0.589 nan 8.180 nan 0.000 0.528 135 S N 0.296 116.072 115.700 0.127 0.000 2.568 135 S HA 0.649 5.119 4.470 0.000 0.000 0.302 135 S C -0.331 174.298 174.600 0.049 0.000 1.082 135 S CA -0.863 57.376 58.200 0.064 0.000 1.009 135 S CB 1.689 64.902 63.200 0.021 0.000 1.069 135 S HN 0.396 nan 8.310 nan 0.000 0.500 136 S N 0.856 116.572 115.700 0.027 0.000 2.549 136 S HA 0.309 4.779 4.470 0.000 0.000 0.283 136 S C 0.650 175.259 174.600 0.015 0.000 1.320 136 S CA -0.653 57.549 58.200 0.003 0.000 1.058 136 S CB -0.422 62.786 63.200 0.014 0.000 0.882 136 S HN 0.684 nan 8.310 nan 0.000 0.498 137 L N 3.054 124.261 121.223 -0.027 0.000 2.445 137 L HA 0.417 4.757 4.340 0.000 0.000 0.207 137 L C 0.023 177.059 176.870 0.277 0.000 1.053 137 L CA -0.076 54.806 54.840 0.070 0.000 0.841 137 L CB 0.153 42.181 42.059 -0.052 0.000 1.074 137 L HN 0.885 nan 8.230 nan 0.000 0.479 138 W N 0.352 121.674 121.300 0.036 0.000 2.982 138 W HA 0.541 5.201 4.660 0.000 0.000 0.344 138 W C -1.688 174.844 176.519 0.021 0.000 1.215 138 W CA -1.701 55.665 57.345 0.035 0.000 1.182 138 W CB -0.007 29.485 29.460 0.054 0.000 1.437 138 W HN -0.065 nan 8.180 nan 0.000 0.570 139 I N 0.742 121.537 120.570 0.376 0.000 2.797 139 I HA 1.099 5.269 4.170 0.000 0.000 0.307 139 I C 0.162 176.458 176.117 0.299 0.000 1.033 139 I CA -0.709 60.713 61.300 0.204 0.000 1.071 139 I CB 1.949 39.987 38.000 0.064 0.000 1.255 139 I HN 1.018 nan 8.210 nan 0.000 0.445 140 G N 2.382 111.267 108.800 0.143 0.000 2.588 140 G HA2 0.496 4.456 3.960 0.000 0.000 0.281 140 G HA3 0.496 4.456 3.960 0.000 0.000 0.281 140 G C -2.236 172.587 174.900 -0.127 0.000 1.223 140 G CA -0.633 44.560 45.100 0.155 0.000 0.871 140 G HN 0.586 nan 8.290 nan 0.000 0.492 141 Y N 0.435 120.969 120.300 0.391 0.000 2.409 141 Y HA 0.555 5.105 4.550 0.000 0.000 0.343 141 Y C 0.410 176.716 175.900 0.676 0.000 0.973 141 Y CA -0.683 57.699 58.100 0.471 0.000 1.064 141 Y CB 2.551 41.285 38.460 0.457 0.000 1.207 141 Y HN 0.303 nan 8.280 nan 0.000 0.452 142 S N 3.916 120.081 115.700 0.775 0.000 2.437 142 S HA 0.097 4.568 4.470 0.000 0.000 0.304 142 S C -0.810 174.213 174.600 0.705 0.000 1.167 142 S CA -0.187 58.429 58.200 0.693 0.000 1.106 142 S CB -0.706 62.791 63.200 0.494 0.000 1.099 142 S HN 0.409 nan 8.310 nan 0.000 0.524 143 F N 4.704 124.807 119.950 0.254 0.000 2.391 143 F HA 0.412 4.939 4.527 0.000 0.000 0.359 143 F C 0.613 176.314 175.800 -0.165 0.000 1.122 143 F CA -1.001 56.833 58.000 -0.276 0.000 1.120 143 F CB 0.540 39.308 39.000 -0.387 0.000 1.142 143 F HN 0.299 nan 8.300 nan 0.000 0.483 144 V N 5.947 125.613 119.914 -0.414 0.000 2.521 144 V HA 0.131 4.251 4.120 0.000 0.000 0.239 144 V C 0.600 176.327 176.094 -0.610 0.000 1.053 144 V CA 1.376 63.434 62.300 -0.404 0.000 1.073 144 V CB -0.410 31.291 31.823 -0.203 0.000 0.746 144 V HN 0.790 nan 8.190 nan 0.000 0.476 145 M N -0.295 118.911 119.600 -0.657 0.000 3.419 145 M HA 0.595 5.075 4.480 0.000 0.000 0.287 145 M C -1.523 174.529 176.300 -0.413 0.000 1.333 145 M CA -0.796 54.074 55.300 -0.717 0.000 0.843 145 M CB 2.329 34.520 32.600 -0.682 0.000 1.686 145 M HN 0.308 nan 8.290 nan 0.000 0.491 146 H N -1.341 117.552 119.070 -0.293 0.000 3.003 146 H HA 0.770 5.327 4.556 0.000 0.000 0.327 146 H C -1.997 173.289 175.328 -0.070 0.000 1.353 146 H CA -0.341 55.733 56.048 0.043 0.000 1.142 146 H CB 1.769 31.418 29.762 -0.189 0.000 1.864 146 H HN 1.005 nan 8.280 nan 0.000 0.529 147 T N -1.615 113.160 114.554 0.369 0.000 2.883 147 T HA 0.622 4.972 4.350 0.000 0.000 0.301 147 T C -0.391 174.531 174.700 0.371 0.000 1.158 147 T CA -0.324 61.909 62.100 0.221 0.000 1.007 147 T CB 2.686 71.712 68.868 0.263 0.000 1.186 147 T HN 0.697 nan 8.240 nan 0.000 0.499 148 S N -0.155 115.692 115.700 0.244 0.000 4.143 148 S HA 0.754 5.225 4.470 0.000 0.000 0.215 148 S C -0.146 174.552 174.600 0.163 0.000 1.163 148 S CA 0.032 58.412 58.200 0.299 0.000 1.458 148 S CB -0.112 63.376 63.200 0.479 0.000 1.636 148 S HN 1.464 nan 8.310 nan 0.000 0.716 149 A N 0.475 123.379 122.820 0.140 0.000 2.567 149 A HA 0.446 4.766 4.320 0.000 0.000 0.240 149 A C 1.381 178.942 177.584 -0.037 0.000 1.053 149 A CA 0.925 52.954 52.037 -0.013 0.000 0.755 149 A CB -1.465 17.385 19.000 -0.250 0.000 0.978 149 A HN 2.061 nan 8.150 nan 0.000 0.507 150 G N 1.194 110.000 108.800 0.010 0.000 2.166 150 G HA2 0.078 4.039 3.960 0.000 0.000 0.260 150 G HA3 0.078 4.039 3.960 0.000 0.000 0.260 150 G C 1.133 176.051 174.900 0.031 0.000 0.986 150 G CA 1.209 46.323 45.100 0.022 0.000 0.683 150 G HN 2.718 nan 8.290 nan 0.000 0.527 151 A N -2.095 120.758 122.820 0.055 0.000 2.847 151 A HA -0.173 4.147 4.320 0.000 0.000 0.263 151 A C 0.770 178.364 177.584 0.017 0.000 1.391 151 A CA 2.353 54.436 52.037 0.077 0.000 0.866 151 A CB -1.284 17.767 19.000 0.084 0.000 1.057 151 A HN 1.002 nan 8.150 nan 0.000 0.673 152 E N -0.674 119.524 120.200 -0.003 0.000 2.349 152 E HA 0.626 4.977 4.350 0.000 0.000 0.262 152 E C 0.747 177.273 176.600 -0.124 0.000 1.088 152 E CA 0.786 57.157 56.400 -0.048 0.000 0.899 152 E CB 1.434 31.135 29.700 0.000 0.000 1.044 152 E HN 1.207 nan 8.360 nan 0.000 0.420 153 G N -0.245 108.366 108.800 -0.314 0.000 2.428 153 G HA2 0.459 4.419 3.960 0.000 0.000 0.305 153 G HA3 0.459 4.419 3.960 0.000 0.000 0.305 153 G C -1.073 173.304 174.900 -0.872 0.000 1.260 153 G CA 0.123 44.769 45.100 -0.757 0.000 0.853 153 G HN 0.655 nan 8.290 nan 0.000 0.480 154 S N -2.320 112.639 115.700 -1.236 0.000 2.727 154 S HA 0.940 5.410 4.470 0.000 0.000 0.278 154 S C -0.122 173.827 174.600 -1.085 0.000 1.186 154 S CA 0.304 57.971 58.200 -0.889 0.000 0.836 154 S CB 1.399 64.222 63.200 -0.628 0.000 1.186 154 S HN 2.390 nan 8.310 nan 0.000 0.499 155 G N -0.541 107.870 108.800 -0.648 0.000 2.749 155 G HA2 0.634 4.595 3.960 0.000 0.000 0.300 155 G HA3 0.634 4.595 3.960 0.000 0.000 0.300 155 G C -2.085 172.600 174.900 -0.359 0.000 1.352 155 G CA -0.682 44.066 45.100 -0.587 0.000 0.789 155 G HN 0.609 nan 8.290 nan 0.000 0.509 156 Q N -0.572 119.027 119.800 -0.334 0.000 2.301 156 Q HA 0.673 5.013 4.340 0.000 0.000 0.267 156 Q C -0.210 175.711 176.000 -0.132 0.000 1.035 156 Q CA -0.892 54.802 55.803 -0.181 0.000 0.856 156 Q CB 2.037 30.696 28.738 -0.133 0.000 1.337 156 Q HN 0.817 nan 8.270 nan 0.000 0.450 157 A N 2.295 125.079 122.820 -0.060 0.000 2.404 157 A HA 0.268 4.588 4.320 0.000 0.000 0.273 157 A C 0.875 178.461 177.584 0.003 0.000 1.144 157 A CA -0.252 51.762 52.037 -0.038 0.000 0.806 157 A CB -0.128 18.866 19.000 -0.010 0.000 1.080 157 A HN 0.816 nan 8.150 nan 0.000 0.509 158 L N 2.117 123.330 121.223 -0.018 0.000 2.456 158 L HA -0.152 4.188 4.340 0.000 0.000 0.224 158 L C 2.386 179.357 176.870 0.169 0.000 1.148 158 L CA 1.182 56.048 54.840 0.043 0.000 0.825 158 L CB -0.183 41.812 42.059 -0.107 0.000 0.937 158 L HN 0.837 nan 8.230 nan 0.000 0.450 159 A N -1.507 121.353 122.820 0.067 0.000 2.238 159 A HA 0.073 4.393 4.320 0.000 0.000 0.210 159 A C 1.220 178.816 177.584 0.019 0.000 1.179 159 A CA 0.141 52.194 52.037 0.027 0.000 0.827 159 A CB 0.048 19.041 19.000 -0.012 0.000 0.856 159 A HN 0.265 nan 8.150 nan 0.000 0.488 160 S N -0.318 115.417 115.700 0.058 0.000 2.585 160 S HA 0.441 4.911 4.470 0.000 0.000 0.277 160 S C -1.961 172.694 174.600 0.093 0.000 1.241 160 S CA -1.381 56.859 58.200 0.066 0.000 1.041 160 S CB 1.173 64.419 63.200 0.078 0.000 0.987 160 S HN 0.033 nan 8.310 nan 0.000 0.512 161 P HA 0.056 nan 4.420 nan 0.000 0.225 161 P C 1.344 178.840 177.300 0.325 0.000 1.148 161 P CA 0.867 64.039 63.100 0.120 0.000 0.779 161 P CB -0.189 31.555 31.700 0.073 0.000 0.780 162 G N 0.090 109.059 108.800 0.281 0.000 2.470 162 G HA2 -0.208 3.752 3.960 0.000 0.000 0.220 162 G HA3 -0.208 3.752 3.960 0.000 0.000 0.220 162 G C 1.387 176.474 174.900 0.312 0.000 1.121 162 G CA 0.934 46.216 45.100 0.304 0.000 0.766 162 G HN 0.424 nan 8.290 nan 0.000 0.553 163 S N -1.964 113.905 115.700 0.282 0.000 2.605 163 S HA 0.185 4.656 4.470 0.000 0.000 0.217 163 S C 0.542 175.432 174.600 0.483 0.000 0.958 163 S CA -0.233 58.157 58.200 0.317 0.000 0.919 163 S CB -0.216 63.137 63.200 0.256 0.000 0.780 163 S HN 0.165 nan 8.310 nan 0.000 0.507 164 c N 2.522 121.399 118.600 0.461 0.000 2.647 164 c HA 0.560 5.130 4.570 0.000 0.000 0.273 164 c C -0.254 174.200 174.090 0.606 0.000 1.088 164 c CA -1.101 55.524 56.329 0.494 0.000 1.529 164 c CB -1.302 41.386 42.510 0.296 0.000 1.810 164 c HN 0.634 nan 8.230 nan 0.000 0.422 165 L N 4.596 126.158 121.223 0.564 0.000 2.349 165 L HA 0.305 4.645 4.340 0.000 0.000 0.275 165 L C 1.361 178.509 176.870 0.462 0.000 1.115 165 L CA 0.172 55.279 54.840 0.446 0.000 0.820 165 L CB 1.099 43.361 42.059 0.338 0.000 1.135 165 L HN 0.648 nan 8.230 nan 0.000 0.445 166 E N 1.262 121.619 120.200 0.262 0.000 2.208 166 E HA -0.045 4.305 4.350 0.000 0.000 0.193 166 E C -0.220 176.567 176.600 0.313 0.000 0.988 166 E CA 0.713 57.249 56.400 0.226 0.000 0.828 166 E CB 0.316 29.991 29.700 -0.042 0.000 0.763 166 E HN 0.512 nan 8.360 nan 0.000 0.478 167 E N 0.698 121.043 120.200 0.242 0.000 2.155 167 E HA 0.134 4.485 4.350 0.000 0.000 0.264 167 E C -1.075 175.553 176.600 0.047 0.000 0.886 167 E CA -0.613 55.879 56.400 0.153 0.000 0.752 167 E CB 1.309 31.044 29.700 0.058 0.000 1.133 167 E HN -0.019 nan 8.360 nan 0.000 0.414 168 F N 4.154 123.876 119.950 -0.380 0.000 2.529 168 F HA 0.166 4.693 4.527 0.000 0.000 0.365 168 F C -0.122 175.456 175.800 -0.370 0.000 1.102 168 F CA 0.081 57.658 58.000 -0.705 0.000 1.271 168 F CB 0.451 38.628 39.000 -1.371 0.000 1.120 168 F HN 0.180 nan 8.300 nan 0.000 0.579 169 R N 4.276 124.004 120.500 -1.286 0.000 2.564 169 R HA 0.145 4.485 4.340 0.000 0.000 0.284 169 R C 0.482 176.231 176.300 -0.918 0.000 1.031 169 R CA -0.568 55.060 56.100 -0.788 0.000 0.904 169 R CB 1.522 31.654 30.300 -0.278 0.000 1.199 169 R HN 0.786 nan 8.270 nan 0.000 0.443 170 S N 1.403 116.742 115.700 -0.603 0.000 2.399 170 S HA -0.041 4.429 4.470 0.000 0.000 0.231 170 S C 0.691 175.254 174.600 -0.061 0.000 1.022 170 S CA 1.570 59.629 58.200 -0.235 0.000 0.983 170 S CB 0.213 63.381 63.200 -0.053 0.000 0.803 170 S HN 0.659 nan 8.310 nan 0.000 0.480 171 A N 1.568 124.318 122.820 -0.117 0.000 2.842 171 A HA 0.539 4.859 4.320 0.000 0.000 0.339 171 A C -1.812 175.778 177.584 0.010 0.000 1.177 171 A CA -1.136 50.858 52.037 -0.072 0.000 0.797 171 A CB 0.842 19.715 19.000 -0.211 0.000 1.094 171 A HN 0.344 nan 8.150 nan 0.000 0.474 172 P HA 0.078 nan 4.420 nan 0.000 0.241 172 P C -0.159 177.305 177.300 0.272 0.000 1.191 172 P CA 0.674 63.839 63.100 0.109 0.000 0.771 172 P CB -0.312 31.359 31.700 -0.049 0.000 0.929 173 F N -1.541 118.529 119.950 0.199 0.000 2.626 173 F HA 0.691 5.218 4.527 0.000 0.000 0.311 173 F C -1.152 174.745 175.800 0.162 0.000 1.088 173 F CA -2.212 55.903 58.000 0.191 0.000 0.949 173 F CB 0.834 39.924 39.000 0.150 0.000 1.322 173 F HN -0.318 nan 8.300 nan 0.000 0.461 174 I N 1.196 121.851 120.570 0.141 0.000 2.693 174 I HA 0.425 4.595 4.170 0.000 0.000 0.303 174 I C -1.089 175.112 176.117 0.139 0.000 1.025 174 I CA -0.702 60.458 61.300 -0.232 0.000 1.086 174 I CB 2.004 39.735 38.000 -0.449 0.000 1.268 174 I HN 0.932 nan 8.210 nan 0.000 0.440 175 E N 5.906 126.103 120.200 -0.005 0.000 2.156 175 E HA 0.432 4.783 4.350 0.000 0.000 0.279 175 E C -1.727 174.686 176.600 -0.311 0.000 0.965 175 E CA -0.595 55.760 56.400 -0.075 0.000 0.789 175 E CB 1.258 31.111 29.700 0.256 0.000 1.098 175 E HN 0.639 nan 8.360 nan 0.000 0.397 176 c N 3.207 121.543 118.600 -0.439 0.000 2.707 176 c HA 0.568 5.138 4.570 0.000 0.000 0.313 176 c C -0.773 172.959 174.090 -0.597 0.000 1.209 176 c CA -0.720 55.332 56.329 -0.462 0.000 1.635 176 c CB 0.838 43.302 42.510 -0.076 0.000 2.206 176 c HN 0.863 nan 8.230 nan 0.000 0.485 177 H N -0.629 118.373 119.070 -0.114 0.000 2.670 177 H HA 0.455 5.011 4.556 0.000 0.000 0.361 177 H C 1.128 176.323 175.328 -0.222 0.000 1.169 177 H CA -0.118 55.789 56.048 -0.235 0.000 1.198 177 H CB 1.028 30.633 29.762 -0.261 0.000 1.700 177 H HN 0.789 nan 8.280 nan 0.000 0.542 178 G N 0.354 109.056 108.800 -0.163 0.000 2.479 178 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 178 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 178 G C 1.520 176.291 174.900 -0.216 0.000 1.115 178 G CA 0.439 45.386 45.100 -0.254 0.000 0.757 178 G HN 0.577 nan 8.290 nan 0.000 0.560 179 R N 0.140 120.560 120.500 -0.134 0.000 2.189 179 R HA 0.054 4.394 4.340 0.000 0.000 0.223 179 R C 1.836 178.091 176.300 -0.075 0.000 1.092 179 R CA 1.041 57.079 56.100 -0.104 0.000 0.989 179 R CB -0.211 30.046 30.300 -0.073 0.000 0.876 179 R HN 0.445 nan 8.270 nan 0.000 0.457 180 G N 0.046 108.809 108.800 -0.062 0.000 2.168 180 G HA2 -0.228 3.732 3.960 0.000 0.000 0.197 180 G HA3 -0.228 3.732 3.960 0.000 0.000 0.197 180 G C 0.117 175.005 174.900 -0.019 0.000 0.997 180 G CA 0.261 45.335 45.100 -0.044 0.000 0.658 180 G HN 0.471 nan 8.290 nan 0.000 0.513 181 T N -1.592 112.969 114.554 0.012 0.000 2.928 181 T HA 0.713 5.063 4.350 0.000 0.000 0.284 181 T C 0.081 174.736 174.700 -0.075 0.000 1.008 181 T CA -0.226 61.891 62.100 0.028 0.000 1.057 181 T CB 2.699 71.659 68.868 0.154 0.000 1.018 181 T HN 0.752 nan 8.240 nan 0.000 0.493 182 c N 2.037 120.561 118.600 -0.127 0.000 2.994 182 c HA 0.936 5.506 4.570 0.000 0.000 0.305 182 c C -0.268 173.661 174.090 -0.269 0.000 1.251 182 c CA -0.677 55.507 56.329 -0.242 0.000 1.478 182 c CB 1.797 44.160 42.510 -0.244 0.000 1.922 182 c HN 1.131 nan 8.230 nan 0.000 0.472 183 N N -0.795 117.707 118.700 -0.330 0.000 3.355 183 N HA 0.388 5.129 4.740 0.000 0.000 0.238 183 N C -2.264 172.888 175.510 -0.597 0.000 1.466 183 N CA -0.555 52.199 53.050 -0.493 0.000 0.882 183 N CB 0.742 38.901 38.487 -0.545 0.000 1.406 183 N HN 0.603 nan 8.380 nan 0.000 0.500 184 Y N 0.822 120.810 120.300 -0.519 0.000 2.330 184 Y HA 0.490 5.040 4.550 0.000 0.000 0.336 184 Y C -0.495 175.073 175.900 -0.554 0.000 1.036 184 Y CA -0.021 57.855 58.100 -0.375 0.000 1.125 184 Y CB 0.893 39.199 38.460 -0.256 0.000 1.194 184 Y HN 0.328 nan 8.280 nan 0.000 0.469 185 Y N 0.012 120.379 120.300 0.111 0.000 2.509 185 Y HA 0.495 5.045 4.550 0.000 0.000 0.341 185 Y C 0.965 176.871 175.900 0.009 0.000 1.038 185 Y CA -0.940 57.201 58.100 0.068 0.000 1.089 185 Y CB 1.876 40.391 38.460 0.092 0.000 1.241 185 Y HN 0.694 nan 8.280 nan 0.000 0.468 186 A N 1.371 124.275 122.820 0.140 0.000 2.076 186 A HA -0.221 4.099 4.320 0.000 0.000 0.220 186 A C 1.522 179.036 177.584 -0.117 0.000 1.160 186 A CA 1.967 54.019 52.037 0.025 0.000 0.653 186 A CB -0.699 18.327 19.000 0.044 0.000 0.801 186 A HN 0.807 nan 8.150 nan 0.000 0.455 187 N N 0.147 118.774 118.700 -0.120 0.000 2.314 187 N HA 0.274 5.014 4.740 0.000 0.000 0.200 187 N C 0.221 175.459 175.510 -0.452 0.000 1.135 187 N CA 0.574 53.370 53.050 -0.423 0.000 0.835 187 N CB -0.440 37.952 38.487 -0.159 0.000 0.989 187 N HN 0.280 nan 8.380 nan 0.000 0.478 188 A N 0.943 123.662 122.820 -0.170 0.000 2.457 188 A HA 0.340 4.660 4.320 0.000 0.000 0.298 188 A C -1.141 176.483 177.584 0.067 0.000 1.288 188 A CA -0.322 51.744 52.037 0.048 0.000 0.956 188 A CB -0.520 18.435 19.000 -0.075 0.000 1.135 188 A HN 0.251 nan 8.150 nan 0.000 0.535 189 Y N 1.431 121.951 120.300 0.368 0.000 2.341 189 Y HA 0.480 5.030 4.550 0.000 0.000 0.337 189 Y C 0.821 176.939 175.900 0.362 0.000 1.014 189 Y CA -1.018 57.211 58.100 0.216 0.000 1.111 189 Y CB 1.926 40.421 38.460 0.059 0.000 1.194 189 Y HN 0.677 nan 8.280 nan 0.000 0.462 190 S N 2.730 118.686 115.700 0.425 0.000 2.454 190 S HA 0.775 5.245 4.470 0.000 0.000 0.306 190 S C -1.196 173.512 174.600 0.181 0.000 1.100 190 S CA -0.709 57.800 58.200 0.515 0.000 1.087 190 S CB 0.593 64.184 63.200 0.651 0.000 1.019 190 S HN 0.306 nan 8.310 nan 0.000 0.480 191 F N 1.726 121.730 119.950 0.090 0.000 2.458 191 F HA 0.665 5.192 4.527 0.000 0.000 0.336 191 F C -0.554 175.178 175.800 -0.114 0.000 1.114 191 F CA -0.753 57.278 58.000 0.053 0.000 0.987 191 F CB 1.157 40.124 39.000 -0.054 0.000 1.130 191 F HN 0.635 nan 8.300 nan 0.000 0.458 192 W N 3.403 124.925 121.300 0.370 0.000 2.864 192 W HA 0.686 5.346 4.660 0.000 0.000 0.343 192 W C -1.026 175.625 176.519 0.219 0.000 1.109 192 W CA -0.947 56.608 57.345 0.349 0.000 1.192 192 W CB 0.946 30.654 29.460 0.413 0.000 1.426 192 W HN 0.194 nan 8.180 nan 0.000 0.529 193 L N 2.910 124.368 121.223 0.391 0.000 2.456 193 L HA 0.408 4.749 4.340 0.000 0.000 0.272 193 L C 0.775 177.793 176.870 0.246 0.000 1.189 193 L CA -0.363 54.609 54.840 0.221 0.000 0.846 193 L CB 0.084 42.213 42.059 0.115 0.000 1.111 193 L HN 0.606 nan 8.230 nan 0.000 0.475 194 A N 1.931 124.850 122.820 0.164 0.000 2.264 194 A HA 0.585 4.905 4.320 0.000 0.000 0.304 194 A C 0.136 177.776 177.584 0.093 0.000 1.100 194 A CA -0.451 51.667 52.037 0.135 0.000 0.839 194 A CB 0.706 19.768 19.000 0.103 0.000 1.121 194 A HN 0.721 nan 8.150 nan 0.000 0.496 195 T N -0.144 114.454 114.554 0.074 0.000 2.856 195 T HA 0.608 4.958 4.350 0.000 0.000 0.292 195 T C -0.221 174.492 174.700 0.022 0.000 0.980 195 T CA -0.337 61.785 62.100 0.036 0.000 1.091 195 T CB 0.329 69.197 68.868 -0.000 0.000 0.936 195 T HN 0.346 nan 8.240 nan 0.000 0.503 196 I N 2.091 122.664 120.570 0.006 0.000 2.499 196 I HA 0.373 4.543 4.170 0.000 0.000 0.288 196 I C 0.159 176.266 176.117 -0.016 0.000 1.048 196 I CA -0.867 60.426 61.300 -0.011 0.000 1.062 196 I CB 1.911 39.892 38.000 -0.032 0.000 1.238 196 I HN 0.708 nan 8.210 nan 0.000 0.426 197 E N 4.152 124.343 120.200 -0.015 0.000 2.349 197 E HA 0.215 4.565 4.350 0.000 0.000 0.262 197 E C 0.959 177.552 176.600 -0.012 0.000 1.088 197 E CA -0.344 56.049 56.400 -0.011 0.000 0.899 197 E CB 1.708 31.405 29.700 -0.006 0.000 1.044 197 E HN 0.473 nan 8.360 nan 0.000 0.420 198 R N 1.142 121.642 120.500 0.000 0.000 2.091 198 R HA -0.163 4.177 4.340 0.000 0.000 0.238 198 R C 1.876 178.191 176.300 0.026 0.000 1.136 198 R CA 2.080 58.188 56.100 0.014 0.000 0.959 198 R CB -0.135 30.180 30.300 0.025 0.000 0.856 198 R HN 0.503 nan 8.270 nan 0.000 0.437 199 S N -0.577 115.137 115.700 0.023 0.000 2.515 199 S HA -0.044 4.426 4.470 0.000 0.000 0.231 199 S C 1.167 175.781 174.600 0.023 0.000 0.987 199 S CA 0.864 59.084 58.200 0.034 0.000 0.936 199 S CB 0.117 63.333 63.200 0.026 0.000 0.766 199 S HN 0.501 nan 8.310 nan 0.000 0.528 200 E N 0.527 120.723 120.200 -0.006 0.000 2.452 200 E HA 0.229 4.579 4.350 0.000 0.000 0.197 200 E C 1.733 178.279 176.600 -0.089 0.000 1.022 200 E CA 0.061 56.444 56.400 -0.027 0.000 0.890 200 E CB -0.154 29.532 29.700 -0.025 0.000 0.918 200 E HN 0.543 nan 8.360 nan 0.000 0.496 201 M N 0.060 119.572 119.600 -0.147 0.000 2.073 201 M HA -0.144 4.336 4.480 0.000 0.000 0.258 201 M C 0.582 176.501 176.300 -0.635 0.000 1.070 201 M CA 1.662 56.720 55.300 -0.405 0.000 1.103 201 M CB -0.171 32.138 32.600 -0.485 0.000 1.321 201 M HN 0.053 nan 8.290 nan 0.000 0.405 202 F N 0.812 120.764 119.950 0.004 0.000 2.975 202 F HA 0.385 4.912 4.527 0.000 0.000 0.311 202 F C -0.005 175.797 175.800 0.003 0.000 1.239 202 F CA -0.238 57.763 58.000 0.002 0.000 1.282 202 F CB -0.028 38.972 39.000 0.000 0.000 1.071 202 F HN -0.119 nan 8.300 nan 0.000 0.516 203 K N 0.363 120.792 120.400 0.049 0.000 2.477 203 K HA 0.295 4.615 4.320 0.000 0.000 0.255 203 K C -0.469 176.138 176.600 0.012 0.000 0.952 203 K CA -1.270 55.043 56.287 0.043 0.000 0.826 203 K CB 2.717 35.236 32.500 0.031 0.000 1.331 203 K HN -0.008 nan 8.250 nan 0.000 0.437 204 K N 2.729 123.140 120.400 0.019 0.000 2.484 204 K HA 0.068 4.388 4.320 0.000 0.000 0.280 204 K C -2.287 174.313 176.600 -0.000 0.000 1.013 204 K CA -0.803 55.489 56.287 0.009 0.000 1.029 204 K CB 0.207 32.715 32.500 0.013 0.000 0.902 204 K HN 0.147 nan 8.250 nan 0.000 0.481 205 P HA 0.014 nan 4.420 nan 0.000 0.268 205 P C -1.124 176.177 177.300 0.002 0.000 1.205 205 P CA -0.045 63.051 63.100 -0.006 0.000 0.771 205 P CB 0.756 32.452 31.700 -0.007 0.000 0.858 206 T N 4.818 119.375 114.554 0.005 0.000 2.723 206 T HA 0.312 4.663 4.350 0.000 0.000 0.297 206 T C -1.954 172.750 174.700 0.006 0.000 0.925 206 T CA -0.980 61.124 62.100 0.007 0.000 1.030 206 T CB -0.303 68.572 68.868 0.011 0.000 0.905 206 T HN 0.298 nan 8.240 nan 0.000 0.502 207 P HA 0.339 nan 4.420 nan 0.000 0.269 207 P C -0.712 176.581 177.300 -0.012 0.000 1.209 207 P CA -0.393 62.705 63.100 -0.004 0.000 0.776 207 P CB 0.513 32.210 31.700 -0.004 0.000 0.876 208 S N -0.222 115.464 115.700 -0.024 0.000 2.537 208 S HA 0.603 5.073 4.470 0.000 0.000 0.270 208 S C -1.009 173.553 174.600 -0.065 0.000 1.142 208 S CA -0.726 57.444 58.200 -0.049 0.000 0.870 208 S CB 1.332 64.491 63.200 -0.069 0.000 1.112 208 S HN 0.232 nan 8.310 nan 0.000 0.466 209 T N 3.318 117.830 114.554 -0.070 0.000 2.791 209 T HA 0.548 4.898 4.350 0.000 0.000 0.288 209 T C -0.531 174.109 174.700 -0.099 0.000 0.999 209 T CA -0.471 61.589 62.100 -0.067 0.000 0.952 209 T CB 0.415 69.260 68.868 -0.039 0.000 0.938 209 T HN 0.592 nan 8.240 nan 0.000 0.444 210 L N 3.200 124.349 121.223 -0.124 0.000 2.331 210 L HA 0.644 4.984 4.340 0.000 0.000 0.275 210 L C 0.373 177.187 176.870 -0.093 0.000 1.022 210 L CA -0.932 53.810 54.840 -0.163 0.000 0.812 210 L CB 1.440 43.336 42.059 -0.271 0.000 1.257 210 L HN 0.368 nan 8.230 nan 0.000 0.435 211 K N 0.878 121.230 120.400 -0.080 0.000 2.346 211 K HA 0.708 5.028 4.320 0.000 0.000 0.238 211 K C -0.561 176.016 176.600 -0.039 0.000 1.039 211 K CA -1.056 55.204 56.287 -0.045 0.000 0.861 211 K CB 1.780 34.260 32.500 -0.033 0.000 1.278 211 K HN 0.646 nan 8.250 nan 0.000 0.460 212 A N 0.378 123.184 122.820 -0.023 0.000 2.600 212 A HA 0.259 4.580 4.320 0.000 0.000 0.244 212 A C 1.128 178.699 177.584 -0.022 0.000 1.016 212 A CA 1.573 53.599 52.037 -0.018 0.000 0.778 212 A CB -1.271 17.719 19.000 -0.016 0.000 0.920 212 A HN 0.937 nan 8.150 nan 0.000 0.513 213 G N 1.468 110.254 108.800 -0.023 0.000 2.234 213 G HA2 -0.250 3.710 3.960 0.000 0.000 0.235 213 G HA3 -0.250 3.710 3.960 0.000 0.000 0.235 213 G C 0.362 175.249 174.900 -0.021 0.000 0.997 213 G CA 0.769 45.856 45.100 -0.022 0.000 0.623 213 G HN 1.601 nan 8.290 nan 0.000 0.514 214 E N 0.262 120.444 120.200 -0.030 0.000 2.758 214 E HA 0.471 4.821 4.350 0.000 0.000 0.215 214 E C 1.761 178.350 176.600 -0.019 0.000 0.985 214 E CA -0.308 56.097 56.400 0.008 0.000 1.102 214 E CB -0.062 29.640 29.700 0.005 0.000 1.042 214 E HN 0.423 nan 8.360 nan 0.000 0.480 215 L N 0.568 121.719 121.223 -0.120 0.000 2.013 215 L HA 0.099 4.439 4.340 0.000 0.000 0.204 215 L C 2.829 179.406 176.870 -0.489 0.000 1.081 215 L CA 0.883 55.564 54.840 -0.266 0.000 0.751 215 L CB -0.612 41.307 42.059 -0.233 0.000 0.901 215 L HN 0.122 nan 8.230 nan 0.000 0.440 216 R N 0.445 120.526 120.500 -0.698 0.000 2.154 216 R HA -0.194 4.146 4.340 0.000 0.000 0.248 216 R C 2.051 178.170 176.300 -0.301 0.000 1.155 216 R CA 2.071 57.693 56.100 -0.797 0.000 0.979 216 R CB -0.313 29.686 30.300 -0.501 0.000 0.869 216 R HN 0.566 nan 8.270 nan 0.000 0.452 217 T N -3.455 111.010 114.554 -0.148 0.000 3.148 217 T HA -0.012 4.338 4.350 0.000 0.000 0.253 217 T C 0.494 175.026 174.700 -0.281 0.000 1.134 217 T CA 0.727 62.743 62.100 -0.141 0.000 1.051 217 T CB -0.094 68.687 68.868 -0.144 0.000 0.959 217 T HN 0.397 nan 8.240 nan 0.000 0.525 218 H N -0.381 118.598 119.070 -0.152 0.000 2.674 218 H HA 0.548 5.104 4.556 0.000 0.000 0.274 218 H C -0.315 174.969 175.328 -0.073 0.000 1.121 218 H CA -0.439 55.552 56.048 -0.095 0.000 1.132 218 H CB 0.577 30.283 29.762 -0.092 0.000 1.606 218 H HN 0.216 nan 8.280 nan 0.000 0.558 219 V N 0.850 120.753 119.914 -0.018 0.000 2.483 219 V HA 0.203 4.323 4.120 0.000 0.000 0.295 219 V C 0.541 176.728 176.094 0.155 0.000 1.035 219 V CA -0.912 61.423 62.300 0.060 0.000 0.896 219 V CB 1.845 33.595 31.823 -0.120 0.000 0.986 219 V HN 0.337 nan 8.190 nan 0.000 0.447 220 S N 5.230 121.056 115.700 0.209 0.000 2.558 220 S HA 0.186 4.656 4.470 0.000 0.000 0.288 220 S C 0.185 174.904 174.600 0.198 0.000 1.318 220 S CA -0.277 58.035 58.200 0.187 0.000 1.056 220 S CB 0.117 63.446 63.200 0.214 0.000 0.853 220 S HN 0.604 nan 8.310 nan 0.000 0.505 221 R N 1.804 122.353 120.500 0.082 0.000 2.596 221 R HA 0.675 5.016 4.340 0.000 0.000 0.267 221 R C -0.057 176.265 176.300 0.036 0.000 1.026 221 R CA -0.597 55.488 56.100 -0.026 0.000 1.087 221 R CB 0.403 30.628 30.300 -0.124 0.000 1.132 221 R HN 0.889 nan 8.270 nan 0.000 0.531 222 c N -1.303 117.281 118.600 -0.027 0.000 3.291 222 c HA 0.708 5.279 4.570 0.000 0.000 0.316 222 c C -0.889 173.128 174.090 -0.122 0.000 1.391 222 c CA -0.922 55.338 56.329 -0.115 0.000 1.394 222 c CB 1.867 44.273 42.510 -0.173 0.000 1.744 222 c HN 0.799 nan 8.230 nan 0.000 0.461 223 Q N 0.601 120.278 119.800 -0.205 0.000 2.331 223 Q HA 0.715 5.055 4.340 0.000 0.000 0.272 223 Q C -1.780 174.036 176.000 -0.307 0.000 1.062 223 Q CA -0.437 55.253 55.803 -0.190 0.000 0.806 223 Q CB 2.385 31.041 28.738 -0.136 0.000 1.312 223 Q HN 0.788 nan 8.270 nan 0.000 0.431 224 V N 3.207 122.847 119.914 -0.457 0.000 2.394 224 V HA 0.519 4.639 4.120 0.000 0.000 0.282 224 V C -0.521 175.340 176.094 -0.388 0.000 1.031 224 V CA -0.377 61.555 62.300 -0.614 0.000 0.881 224 V CB 1.113 32.094 31.823 -1.403 0.000 0.982 224 V HN 0.887 nan 8.190 nan 0.000 0.451 225 c N 5.497 123.967 118.600 -0.216 0.000 2.707 225 c HA 0.743 5.313 4.570 0.000 0.000 0.313 225 c C -0.105 174.090 174.090 0.174 0.000 1.209 225 c CA -0.897 55.427 56.329 -0.008 0.000 1.635 225 c CB 1.577 44.118 42.510 0.052 0.000 2.206 225 c HN 0.926 nan 8.230 nan 0.000 0.485 226 M N 2.042 121.743 119.600 0.168 0.000 2.393 226 M HA 0.576 5.056 4.480 0.000 0.000 0.316 226 M C -0.318 175.874 176.300 -0.180 0.000 1.087 226 M CA -0.347 54.981 55.300 0.047 0.000 0.937 226 M CB 1.206 33.777 32.600 -0.049 0.000 1.668 226 M HN 0.739 nan 8.290 nan 0.000 0.438 227 R N 3.744 123.774 120.500 -0.785 0.000 2.489 227 R HA 0.222 4.562 4.340 0.000 0.000 0.287 227 R C -0.957 174.991 176.300 -0.586 0.000 1.053 227 R CA 0.531 55.867 56.100 -1.273 0.000 1.036 227 R CB 0.205 29.506 30.300 -1.665 0.000 0.966 227 R HN 0.693 nan 8.270 nan 0.000 0.432 228 R N 2.304 122.542 120.500 -0.436 0.000 2.543 228 R HA 0.255 4.595 4.340 0.000 0.000 0.277 228 R C 0.010 176.180 176.300 -0.216 0.000 1.074 228 R CA 0.387 56.347 56.100 -0.234 0.000 1.076 228 R CB 0.702 30.915 30.300 -0.145 0.000 0.993 228 R HN 0.884 nan 8.270 nan 0.000 0.459 229 T N 0.000 114.469 114.554 -0.142 0.000 3.816 229 T HA 0.000 4.350 4.350 0.000 0.000 0.228 229 T CA 0.000 62.038 62.100 -0.103 0.000 1.349 229 T CB 0.000 68.813 68.868 -0.092 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658