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 1icp_1_B DATA FIRST_RESID 10 DATA SEQUENCE QVDKIPLMSP CKMGKFELCH RVVLAPLTRQ RSYGYIPQPH AILHYSQRST DATA SEQUENCE NGGLLIGEAT VISETGIGYK DVPGIWTKEQ VEAWKPIVDA VHAKGGIFFC DATA SEQUENCE QIWHVGRVSN KDFQPNGEDP ISCTDRGLTP QIMSNGIDIA HFTRPRRLTT DATA SEQUENCE DEIPQIVNEF RVAARNAIEA GFDGVEIHGA HGYLIDQFMK DQVNDRSDKY DATA SEQUENCE GGSLENRCRF ALEIVEAVAN EIGSDRVGIR ISPFAHYNEA GDTNPTALGL DATA SEQUENCE YMVESLNKYD LAYCHVVEPR MKTXXXXXXX TESLVPMRKA YKGTFIVAGG DATA SEQUENCE YDREDGNRAL IEDRADLVAY GRLFISNPDL PKRFELNAPL NKYNRDTFYT DATA SEQUENCE SDPIVGYTDY PFLET 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 10 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 10 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 11 V N 0.781 120.695 119.914 -0.001 0.000 2.531 11 V HA 0.740 4.859 4.120 -0.002 0.000 0.301 11 V C -0.653 175.441 176.094 -0.000 0.000 1.034 11 V CA -0.904 61.396 62.300 -0.001 0.000 0.865 11 V CB 1.831 33.653 31.823 -0.002 0.000 0.995 11 V HN 0.804 nan 8.190 nan 0.000 0.424 12 D N 3.788 124.187 120.400 -0.001 0.000 2.424 12 D HA 0.246 4.885 4.640 -0.002 0.000 0.244 12 D C 0.150 176.450 176.300 0.001 0.000 1.134 12 D CA 0.369 54.369 54.000 -0.000 0.000 0.881 12 D CB 1.293 42.092 40.800 -0.002 0.000 1.191 12 D HN 0.604 nan 8.370 nan 0.000 0.445 13 K N 1.386 121.788 120.400 0.003 0.000 2.319 13 K HA 0.334 4.653 4.320 -0.002 0.000 0.265 13 K C 0.395 176.998 176.600 0.004 0.000 1.000 13 K CA -0.068 56.224 56.287 0.007 0.000 0.943 13 K CB 0.621 33.128 32.500 0.011 0.000 0.950 13 K HN 0.464 nan 8.250 nan 0.000 0.485 14 I N -1.327 119.247 120.570 0.005 0.000 2.828 14 I HA 0.330 4.499 4.170 -0.002 0.000 0.302 14 I C -2.396 173.725 176.117 0.008 0.000 1.101 14 I CA -2.916 58.383 61.300 -0.001 0.000 1.031 14 I CB 2.092 40.083 38.000 -0.015 0.000 1.231 14 I HN 0.251 nan 8.210 nan 0.000 0.427 15 P HA -0.154 nan 4.420 nan 0.000 0.216 15 P C 1.702 179.018 177.300 0.027 0.000 1.154 15 P CA 1.552 64.660 63.100 0.013 0.000 0.865 15 P CB 0.144 31.848 31.700 0.006 0.000 0.789 16 L N -2.243 118.993 121.223 0.022 0.000 2.265 16 L HA -0.134 4.204 4.340 -0.002 0.000 0.215 16 L C 2.010 178.940 176.870 0.101 0.000 1.117 16 L CA 1.021 55.897 54.840 0.060 0.000 0.782 16 L CB -0.530 41.550 42.059 0.036 0.000 0.914 16 L HN 0.056 nan 8.230 nan 0.000 0.441 17 M N -1.323 118.321 119.600 0.073 0.000 2.495 17 M HA 0.102 4.580 4.480 -0.002 0.000 0.237 17 M C 0.761 177.120 176.300 0.099 0.000 1.131 17 M CA 0.270 55.626 55.300 0.092 0.000 1.032 17 M CB -0.343 32.284 32.600 0.045 0.000 1.513 17 M HN -0.026 nan 8.290 nan 0.000 0.488 18 S N 2.343 118.088 115.700 0.074 0.000 2.549 18 S HA 0.213 4.682 4.470 -0.002 0.000 0.283 18 S C -2.165 172.471 174.600 0.060 0.000 1.320 18 S CA -0.801 57.433 58.200 0.057 0.000 1.058 18 S CB 0.238 63.461 63.200 0.039 0.000 0.882 18 S HN 0.138 nan 8.310 nan 0.000 0.498 19 P HA 0.244 nan 4.420 nan 0.000 0.269 19 P C -0.729 176.588 177.300 0.028 0.000 1.215 19 P CA -0.431 62.693 63.100 0.040 0.000 0.780 19 P CB 0.429 32.152 31.700 0.038 0.000 0.898 20 C N 2.797 122.108 119.300 0.019 0.000 2.782 20 C HA 0.575 5.034 4.460 -0.002 0.000 0.328 20 C C -0.862 174.149 174.990 0.035 0.000 1.145 20 C CA -0.679 58.351 59.018 0.020 0.000 1.358 20 C CB 0.889 28.629 27.740 0.001 0.000 1.841 20 C HN 0.492 nan 8.230 nan 0.000 0.477 21 K N 5.162 125.588 120.400 0.043 0.000 2.264 21 K HA 0.535 4.854 4.320 -0.002 0.000 0.277 21 K C -0.548 176.102 176.600 0.083 0.000 1.067 21 K CA 0.023 56.346 56.287 0.060 0.000 0.900 21 K CB 0.526 33.052 32.500 0.043 0.000 1.124 21 K HN 0.819 nan 8.250 nan 0.000 0.469 22 M N 5.741 125.420 119.600 0.130 0.000 2.158 22 M HA 0.283 4.762 4.480 -0.002 0.000 0.326 22 M C 0.280 176.729 176.300 0.248 0.000 1.014 22 M CA 0.352 55.760 55.300 0.179 0.000 0.961 22 M CB 0.124 32.826 32.600 0.171 0.000 1.327 22 M HN 0.911 nan 8.290 nan 0.000 0.393 23 G N 4.482 113.375 108.800 0.155 0.000 2.565 23 G HA2 -0.418 3.541 3.960 -0.002 0.000 0.295 23 G HA3 -0.418 3.541 3.960 -0.002 0.000 0.295 23 G C 0.269 175.166 174.900 -0.005 0.000 1.165 23 G CA 0.776 45.938 45.100 0.103 0.000 0.977 23 G HN 0.877 nan 8.290 nan 0.000 0.546 24 K N 0.328 120.623 120.400 -0.175 0.000 2.459 24 K HA 0.417 4.736 4.320 -0.002 0.000 0.193 24 K C 0.568 176.902 176.600 -0.442 0.000 1.030 24 K CA 0.633 56.698 56.287 -0.371 0.000 1.026 24 K CB 0.033 32.200 32.500 -0.555 0.000 0.809 24 K HN 0.319 nan 8.250 nan 0.000 0.504 25 F N 2.029 122.032 119.950 0.089 0.000 2.399 25 F HA 0.319 4.845 4.527 -0.002 0.000 0.334 25 F C 0.336 176.163 175.800 0.046 0.000 1.097 25 F CA -1.188 56.859 58.000 0.079 0.000 1.076 25 F CB 1.061 40.131 39.000 0.116 0.000 1.162 25 F HN -0.138 nan 8.300 nan 0.000 0.495 26 E N 4.173 124.500 120.200 0.212 0.000 2.092 26 E HA 0.359 4.708 4.350 -0.002 0.000 0.271 26 E C -0.672 175.988 176.600 0.100 0.000 0.919 26 E CA -0.294 56.177 56.400 0.118 0.000 0.760 26 E CB 1.502 31.249 29.700 0.078 0.000 1.106 26 E HN 0.533 nan 8.360 nan 0.000 0.408 27 L N 1.425 122.681 121.223 0.055 0.000 2.343 27 L HA 0.306 4.645 4.340 -0.002 0.000 0.275 27 L C 1.052 177.907 176.870 -0.025 0.000 1.056 27 L CA -0.705 54.123 54.840 -0.021 0.000 0.804 27 L CB 1.337 43.348 42.059 -0.081 0.000 1.203 27 L HN 0.581 nan 8.230 nan 0.000 0.440 28 C N -0.153 119.115 119.300 -0.054 0.000 2.673 28 C HA 0.138 4.597 4.460 -0.002 0.000 0.264 28 C C 0.586 175.639 174.990 0.106 0.000 1.304 28 C CA -0.105 58.937 59.018 0.039 0.000 1.727 28 C CB -1.395 26.410 27.740 0.107 0.000 1.932 28 C HN 0.941 nan 8.230 nan 0.000 0.563 29 H N -3.732 115.357 119.070 0.031 0.000 2.932 29 H HA 0.492 5.047 4.556 -0.002 0.000 0.307 29 H C 0.097 175.441 175.328 0.025 0.000 1.391 29 H CA -0.795 55.272 56.048 0.031 0.000 1.130 29 H CB 0.512 30.297 29.762 0.038 0.000 1.836 29 H HN -0.339 nan 8.280 nan 0.000 0.522 30 R N 0.629 121.236 120.500 0.179 0.000 2.362 30 R HA 0.244 4.583 4.340 -0.002 0.000 0.227 30 R C -0.322 176.081 176.300 0.172 0.000 0.905 30 R CA -0.098 56.054 56.100 0.086 0.000 1.067 30 R CB 0.258 30.591 30.300 0.054 0.000 1.078 30 R HN 0.361 nan 8.270 nan 0.000 0.516 31 V N 2.475 122.639 119.914 0.417 0.000 2.389 31 V HA 0.155 4.274 4.120 -0.002 0.000 0.264 31 V C 0.367 176.699 176.094 0.397 0.000 1.049 31 V CA -0.382 62.176 62.300 0.430 0.000 0.932 31 V CB 1.411 33.415 31.823 0.301 0.000 1.011 31 V HN -0.181 nan 8.190 nan 0.000 0.475 32 V N 6.118 126.213 119.914 0.302 0.000 2.547 32 V HA 0.408 4.527 4.120 -0.002 0.000 0.299 32 V C -0.116 176.166 176.094 0.313 0.000 1.040 32 V CA -0.833 61.569 62.300 0.171 0.000 0.913 32 V CB 1.895 33.651 31.823 -0.111 0.000 0.992 32 V HN 0.699 nan 8.190 nan 0.000 0.449 33 L N 4.798 126.083 121.223 0.102 0.000 2.325 33 L HA 0.671 5.010 4.340 -0.002 0.000 0.284 33 L C 0.637 177.497 176.870 -0.016 0.000 1.089 33 L CA 0.307 55.052 54.840 -0.158 0.000 0.836 33 L CB 0.221 41.888 42.059 -0.653 0.000 1.184 33 L HN 0.821 nan 8.230 nan 0.000 0.444 34 A N 6.906 129.764 122.820 0.064 0.000 2.406 34 A HA 0.535 4.854 4.320 -0.002 0.000 0.243 34 A C -2.324 175.276 177.584 0.028 0.000 1.082 34 A CA -1.021 51.053 52.037 0.063 0.000 0.786 34 A CB -0.693 18.341 19.000 0.057 0.000 1.029 34 A HN 0.703 nan 8.150 nan 0.000 0.495 35 P HA 0.384 nan 4.420 nan 0.000 0.276 35 P C -1.178 176.093 177.300 -0.048 0.000 1.243 35 P CA 0.440 63.536 63.100 -0.007 0.000 0.768 35 P CB 0.307 31.944 31.700 -0.105 0.000 0.856 36 L N 3.065 124.285 121.223 -0.006 0.000 2.415 36 L HA 0.304 4.643 4.340 -0.002 0.000 0.268 36 L C 0.171 177.024 176.870 -0.028 0.000 0.984 36 L CA -0.429 54.372 54.840 -0.066 0.000 0.853 36 L CB 1.704 43.697 42.059 -0.110 0.000 1.215 36 L HN 0.166 nan 8.230 nan 0.000 0.419 37 T N 3.150 117.677 114.554 -0.045 0.000 2.799 37 T HA 0.184 4.533 4.350 -0.002 0.000 0.296 37 T C 0.975 175.715 174.700 0.066 0.000 0.947 37 T CA -0.220 61.891 62.100 0.019 0.000 1.141 37 T CB 0.487 69.337 68.868 -0.030 0.000 0.891 37 T HN 0.409 nan 8.240 nan 0.000 0.533 38 R N 2.033 122.560 120.500 0.044 0.000 2.476 38 R HA 0.142 4.481 4.340 -0.002 0.000 0.276 38 R C 0.531 176.836 176.300 0.008 0.000 0.941 38 R CA -0.189 55.896 56.100 -0.026 0.000 1.088 38 R CB 0.022 30.240 30.300 -0.137 0.000 1.216 38 R HN 0.749 nan 8.270 nan 0.000 0.533 39 Q N 0.978 120.832 119.800 0.090 0.000 2.423 39 Q HA -0.225 4.114 4.340 -0.002 0.000 0.332 39 Q C -0.124 175.881 176.000 0.009 0.000 1.355 39 Q CA 0.760 56.627 55.803 0.106 0.000 0.947 39 Q CB -1.112 27.745 28.738 0.198 0.000 1.189 39 Q HN 0.283 nan 8.270 nan 0.000 0.418 40 R N -0.653 119.761 120.500 -0.143 0.000 2.629 40 R HA 0.168 4.507 4.340 -0.002 0.000 0.408 40 R C -0.369 175.590 176.300 -0.568 0.000 1.057 40 R CA -0.109 55.805 56.100 -0.311 0.000 1.119 40 R CB 1.073 31.091 30.300 -0.470 0.000 1.403 40 R HN -0.062 nan 8.270 nan 0.000 0.576 41 S N 1.576 117.062 115.700 -0.356 0.000 3.158 41 S HA 0.246 4.715 4.470 -0.002 0.000 0.215 41 S C -0.481 173.963 174.600 -0.261 0.000 1.359 41 S CA -0.610 57.372 58.200 -0.362 0.000 0.974 41 S CB -0.163 62.939 63.200 -0.163 0.000 1.336 41 S HN 0.197 nan 8.310 nan 0.000 0.488 42 Y N 0.726 120.996 120.300 -0.049 0.000 2.811 42 Y HA 0.206 4.755 4.550 -0.002 0.000 0.334 42 Y C 1.696 177.502 175.900 -0.156 0.000 1.247 42 Y CA 0.375 58.418 58.100 -0.096 0.000 1.526 42 Y CB 0.072 38.505 38.460 -0.046 0.000 1.284 42 Y HN 0.738 nan 8.280 nan 0.000 0.586 43 G N 1.865 110.593 108.800 -0.122 0.000 2.168 43 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.257 43 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.257 43 G C -0.140 174.654 174.900 -0.177 0.000 0.997 43 G CA 0.266 45.244 45.100 -0.202 0.000 0.708 43 G HN 0.915 nan 8.290 nan 0.000 0.520 44 Y N -3.147 117.189 120.300 0.061 0.000 4.490 44 Y HA -0.207 4.342 4.550 -0.002 0.000 0.233 44 Y C 1.024 176.861 175.900 -0.106 0.000 1.101 44 Y CA 0.759 58.871 58.100 0.020 0.000 2.010 44 Y CB -2.334 36.172 38.460 0.076 0.000 1.622 44 Y HN 0.561 nan 8.280 nan 0.000 0.675 45 I N 1.268 121.802 120.570 -0.059 0.000 2.433 45 I HA 0.371 4.540 4.170 -0.002 0.000 0.292 45 I C -2.243 173.703 176.117 -0.285 0.000 1.001 45 I CA -2.199 59.002 61.300 -0.165 0.000 1.119 45 I CB 2.038 39.962 38.000 -0.128 0.000 1.289 45 I HN -0.323 nan 8.210 nan 0.000 0.438 46 P HA 0.009 nan 4.420 nan 0.000 0.265 46 P C -0.985 176.040 177.300 -0.459 0.000 1.187 46 P CA 0.023 62.732 63.100 -0.652 0.000 0.766 46 P CB 0.437 31.442 31.700 -1.159 0.000 0.820 47 Q N 4.014 123.511 119.800 -0.504 0.000 2.297 47 Q HA 0.288 4.627 4.340 -0.002 0.000 0.269 47 Q C -1.764 173.954 176.000 -0.470 0.000 1.051 47 Q CA -2.011 53.470 55.803 -0.538 0.000 0.869 47 Q CB 0.198 28.394 28.738 -0.903 0.000 1.346 47 Q HN 0.203 nan 8.270 nan 0.000 0.457 48 P HA -0.184 nan 4.420 nan 0.000 0.216 48 P C 0.727 178.000 177.300 -0.045 0.000 1.150 48 P CA 1.699 64.730 63.100 -0.115 0.000 0.837 48 P CB 0.020 31.715 31.700 -0.009 0.000 0.786 49 H N -1.225 117.902 119.070 0.095 0.000 2.456 49 H HA 0.067 4.621 4.556 -0.002 0.000 0.296 49 H C 1.785 177.276 175.328 0.272 0.000 1.079 49 H CA 1.048 57.207 56.048 0.185 0.000 1.322 49 H CB -1.216 28.685 29.762 0.233 0.000 1.388 49 H HN 0.048 nan 8.280 nan 0.000 0.538 50 A N 1.414 124.327 122.820 0.154 0.000 2.015 50 A HA -0.031 4.288 4.320 -0.002 0.000 0.219 50 A C 2.299 180.076 177.584 0.321 0.000 1.163 50 A CA 1.199 53.429 52.037 0.323 0.000 0.646 50 A CB -0.702 18.452 19.000 0.257 0.000 0.806 50 A HN 0.459 nan 8.150 nan 0.000 0.448 51 I N -0.925 119.751 120.570 0.176 0.000 2.179 51 I HA -0.238 3.930 4.170 -0.002 0.000 0.242 51 I C 2.418 178.610 176.117 0.125 0.000 1.088 51 I CA 1.258 62.645 61.300 0.145 0.000 1.357 51 I CB -0.269 37.776 38.000 0.076 0.000 1.051 51 I HN 0.398 nan 8.210 nan 0.000 0.409 52 L N 0.381 121.673 121.223 0.115 0.000 2.056 52 L HA -0.231 4.108 4.340 -0.002 0.000 0.207 52 L C 2.602 179.477 176.870 0.009 0.000 1.078 52 L CA 1.997 56.882 54.840 0.075 0.000 0.749 52 L CB -0.863 41.254 42.059 0.097 0.000 0.901 52 L HN 0.246 nan 8.230 nan 0.000 0.433 53 H N -1.653 117.323 119.070 -0.156 0.000 2.290 53 H HA -0.237 4.318 4.556 -0.002 0.000 0.298 53 H C 1.907 177.022 175.328 -0.355 0.000 1.087 53 H CA 2.610 58.391 56.048 -0.444 0.000 1.291 53 H CB -0.375 28.807 29.762 -0.968 0.000 1.369 53 H HN 0.429 nan 8.280 nan 0.000 0.492 54 Y N -0.450 119.744 120.300 -0.176 0.000 2.314 54 Y HA -0.127 4.422 4.550 -0.002 0.000 0.293 54 Y C 3.173 178.910 175.900 -0.271 0.000 1.129 54 Y CA 1.254 59.188 58.100 -0.277 0.000 1.201 54 Y CB -0.611 37.746 38.460 -0.171 0.000 0.999 54 Y HN 0.288 nan 8.280 nan 0.000 0.541 55 S N -0.137 115.556 115.700 -0.013 0.000 2.368 55 S HA -0.249 4.220 4.470 -0.002 0.000 0.225 55 S C 1.932 176.527 174.600 -0.007 0.000 1.030 55 S CA 1.561 59.750 58.200 -0.019 0.000 0.999 55 S CB -0.242 62.965 63.200 0.013 0.000 0.844 55 S HN 0.552 nan 8.310 nan 0.000 0.459 56 Q N -0.112 119.686 119.800 -0.005 0.000 2.181 56 Q HA -0.042 4.297 4.340 -0.002 0.000 0.205 56 Q C 1.934 177.982 176.000 0.080 0.000 0.980 56 Q CA 1.244 57.140 55.803 0.155 0.000 0.862 56 Q CB -0.100 28.686 28.738 0.080 0.000 0.905 56 Q HN 0.499 nan 8.270 nan 0.000 0.429 57 R N -0.189 120.233 120.500 -0.129 0.000 2.359 57 R HA 0.171 4.510 4.340 -0.002 0.000 0.231 57 R C -0.018 176.249 176.300 -0.055 0.000 0.913 57 R CA -0.209 55.820 56.100 -0.119 0.000 1.075 57 R CB 0.765 30.794 30.300 -0.451 0.000 1.087 57 R HN -0.061 nan 8.270 nan 0.000 0.515 58 S N 0.885 116.561 115.700 -0.040 0.000 2.562 58 S HA 0.276 4.745 4.470 -0.002 0.000 0.275 58 S C 0.269 174.903 174.600 0.056 0.000 1.281 58 S CA -0.447 57.738 58.200 -0.026 0.000 1.045 58 S CB 1.550 64.711 63.200 -0.065 0.000 0.962 58 S HN 0.280 nan 8.310 nan 0.000 0.503 59 T N -0.359 114.252 114.554 0.095 0.000 2.896 59 T HA 0.468 4.817 4.350 -0.002 0.000 0.297 59 T C -0.627 174.148 174.700 0.124 0.000 1.108 59 T CA -1.096 61.085 62.100 0.135 0.000 1.004 59 T CB 0.968 69.976 68.868 0.233 0.000 1.159 59 T HN 0.370 nan 8.240 nan 0.000 0.499 60 N N 0.468 119.234 118.700 0.111 0.000 2.452 60 N HA 0.403 5.142 4.740 -0.002 0.000 0.266 60 N C 1.427 176.994 175.510 0.095 0.000 1.209 60 N CA 1.543 54.647 53.050 0.090 0.000 0.929 60 N CB -0.286 38.245 38.487 0.074 0.000 1.063 60 N HN 1.337 nan 8.380 nan 0.000 0.472 61 G N 1.978 110.814 108.800 0.060 0.000 2.160 61 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.251 61 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.251 61 G C 0.342 175.171 174.900 -0.120 0.000 1.008 61 G CA 0.102 45.209 45.100 0.011 0.000 0.724 61 G HN 0.885 nan 8.290 nan 0.000 0.514 62 G N -0.796 107.954 108.800 -0.083 0.000 2.367 62 G HA2 0.695 4.654 3.960 -0.002 0.000 0.314 62 G HA3 0.695 4.654 3.960 -0.002 0.000 0.314 62 G C -0.333 174.490 174.900 -0.129 0.000 1.130 62 G CA -0.582 44.389 45.100 -0.217 0.000 0.864 62 G HN 0.951 nan 8.290 nan 0.000 0.486 63 L N 2.157 123.274 121.223 -0.177 0.000 2.276 63 L HA 0.668 5.007 4.340 -0.002 0.000 0.286 63 L C -0.955 175.860 176.870 -0.092 0.000 1.061 63 L CA -0.567 54.179 54.840 -0.157 0.000 0.807 63 L CB 1.087 42.983 42.059 -0.272 0.000 1.177 63 L HN 0.263 nan 8.230 nan 0.000 0.429 64 L N 6.485 127.686 121.223 -0.036 0.000 2.341 64 L HA 0.549 4.888 4.340 -0.002 0.000 0.278 64 L C -0.525 176.478 176.870 0.222 0.000 1.005 64 L CA -0.066 54.773 54.840 -0.002 0.000 0.818 64 L CB 1.790 43.739 42.059 -0.182 0.000 1.259 64 L HN 0.480 nan 8.230 nan 0.000 0.418 65 I N 2.250 122.930 120.570 0.184 0.000 2.355 65 I HA 0.470 4.638 4.170 -0.002 0.000 0.288 65 I C 0.859 177.165 176.117 0.314 0.000 0.999 65 I CA -0.503 60.937 61.300 0.234 0.000 1.163 65 I CB 1.603 39.674 38.000 0.119 0.000 1.316 65 I HN 0.696 nan 8.210 nan 0.000 0.454 66 G N 4.885 113.885 108.800 0.333 0.000 2.636 66 G HA2 0.174 4.133 3.960 -0.002 0.000 0.246 66 G HA3 0.174 4.133 3.960 -0.002 0.000 0.246 66 G C 0.054 175.097 174.900 0.239 0.000 1.216 66 G CA -0.477 44.840 45.100 0.361 0.000 0.854 66 G HN 0.771 nan 8.290 nan 0.000 0.572 67 E N -0.108 120.325 120.200 0.388 0.000 2.438 67 E HA 0.312 4.661 4.350 -0.002 0.000 0.261 67 E C 0.449 177.109 176.600 0.101 0.000 1.103 67 E CA -0.146 56.383 56.400 0.214 0.000 0.959 67 E CB 0.468 30.343 29.700 0.292 0.000 0.958 67 E HN 0.538 nan 8.360 nan 0.000 0.447 68 A N 2.867 125.629 122.820 -0.097 0.000 2.566 68 A HA 0.095 4.414 4.320 -0.002 0.000 0.245 68 A C -0.142 177.592 177.584 0.250 0.000 1.056 68 A CA 0.310 52.239 52.037 -0.179 0.000 0.757 68 A CB -0.215 18.111 19.000 -1.123 0.000 0.979 68 A HN 0.559 nan 8.150 nan 0.000 0.508 69 T N 3.369 118.126 114.554 0.339 0.000 2.791 69 T HA 0.398 4.747 4.350 -0.002 0.000 0.288 69 T C 0.008 174.947 174.700 0.399 0.000 0.999 69 T CA -0.447 61.891 62.100 0.397 0.000 0.952 69 T CB 1.092 70.072 68.868 0.187 0.000 0.938 69 T HN 0.460 nan 8.240 nan 0.000 0.444 70 V N 5.476 125.629 119.914 0.397 0.000 2.540 70 V HA 0.042 4.161 4.120 -0.002 0.000 0.297 70 V C 1.850 178.066 176.094 0.203 0.000 1.024 70 V CA 0.206 62.609 62.300 0.171 0.000 1.105 70 V CB -0.093 31.787 31.823 0.094 0.000 0.938 70 V HN 0.919 nan 8.190 nan 0.000 0.482 71 I N 2.345 122.897 120.570 -0.030 0.000 3.059 71 I HA 0.187 4.355 4.170 -0.002 0.000 0.270 71 I C 0.850 176.928 176.117 -0.065 0.000 1.238 71 I CA 0.669 61.935 61.300 -0.056 0.000 1.478 71 I CB 0.172 37.959 38.000 -0.355 0.000 1.097 71 I HN 0.700 nan 8.210 nan 0.000 0.455 72 S N -0.595 114.876 115.700 -0.382 0.000 2.636 72 S HA 0.281 4.750 4.470 -0.002 0.000 0.266 72 S C 0.187 173.879 174.600 -1.514 0.000 1.147 72 S CA -0.731 56.915 58.200 -0.923 0.000 0.815 72 S CB 1.217 64.116 63.200 -0.502 0.000 1.119 72 S HN 0.249 nan 8.310 nan 0.000 0.470 73 E N 0.775 120.004 120.200 -1.619 0.000 2.160 73 E HA -0.130 4.218 4.350 -0.002 0.000 0.195 73 E C 1.585 177.795 176.600 -0.650 0.000 0.991 73 E CA 1.815 57.558 56.400 -1.095 0.000 0.810 73 E CB -0.437 28.898 29.700 -0.609 0.000 0.742 73 E HN 0.848 nan 8.360 nan 0.000 0.466 74 T N -2.605 111.643 114.554 -0.511 0.000 3.148 74 T HA 0.075 4.424 4.350 -0.002 0.000 0.253 74 T C 1.635 175.970 174.700 -0.608 0.000 1.134 74 T CA 0.508 62.407 62.100 -0.335 0.000 1.051 74 T CB 0.367 69.192 68.868 -0.073 0.000 0.959 74 T HN 0.135 nan 8.240 nan 0.000 0.525 75 G N 1.087 109.298 108.800 -0.982 0.000 3.141 75 G HA2 0.354 4.313 3.960 -0.002 0.000 0.218 75 G HA3 0.354 4.313 3.960 -0.002 0.000 0.218 75 G C 0.340 174.676 174.900 -0.941 0.000 1.170 75 G CA -0.513 43.746 45.100 -1.401 0.000 0.769 75 G HN 0.574 nan 8.290 nan 0.000 0.546 76 I N 0.970 121.117 120.570 -0.704 0.000 2.371 76 I HA 0.409 4.577 4.170 -0.002 0.000 0.290 76 I C 1.188 176.907 176.117 -0.663 0.000 1.028 76 I CA -0.094 60.825 61.300 -0.635 0.000 1.345 76 I CB 1.766 39.432 38.000 -0.556 0.000 1.407 76 I HN 0.034 nan 8.210 nan 0.000 0.501 77 G N 5.571 113.886 108.800 -0.809 0.000 3.581 77 G HA2 0.286 4.245 3.960 -0.002 0.000 0.248 77 G HA3 0.286 4.245 3.960 -0.002 0.000 0.248 77 G C -0.374 173.592 174.900 -1.557 0.000 1.037 77 G CA 0.130 44.612 45.100 -1.030 0.000 0.902 77 G HN 0.498 nan 8.290 nan 0.000 0.512 78 Y N 0.296 120.072 120.300 -0.874 0.000 2.581 78 Y HA 0.431 4.980 4.550 -0.002 0.000 0.337 78 Y C -0.164 175.687 175.900 -0.082 0.000 1.108 78 Y CA -1.567 56.308 58.100 -0.374 0.000 1.033 78 Y CB 1.508 39.988 38.460 0.034 0.000 1.318 78 Y HN 0.048 nan 8.280 nan 0.000 0.459 79 K N 0.516 121.147 120.400 0.386 0.000 2.154 79 K HA 0.371 4.690 4.320 -0.002 0.000 0.264 79 K C -0.682 176.092 176.600 0.289 0.000 1.008 79 K CA -0.356 56.181 56.287 0.417 0.000 0.937 79 K CB 0.681 33.403 32.500 0.371 0.000 1.002 79 K HN 0.693 nan 8.250 nan 0.000 0.469 80 D N -0.853 119.626 120.400 0.131 0.000 2.945 80 D HA -0.147 4.492 4.640 -0.002 0.000 0.225 80 D C -0.174 176.224 176.300 0.163 0.000 1.158 80 D CA 1.231 55.287 54.000 0.092 0.000 0.805 80 D CB -1.689 39.206 40.800 0.158 0.000 1.098 80 D HN 0.485 nan 8.370 nan 0.000 0.426 81 V N -2.381 117.735 119.914 0.337 0.000 2.532 81 V HA 0.701 4.820 4.120 -0.002 0.000 0.295 81 V C -2.097 174.228 176.094 0.384 0.000 1.041 81 V CA -1.655 60.866 62.300 0.368 0.000 0.926 81 V CB 1.817 33.946 31.823 0.509 0.000 0.992 81 V HN -0.194 nan 8.190 nan 0.000 0.457 82 P HA 0.412 nan 4.420 nan 0.000 0.274 82 P C 0.009 177.525 177.300 0.361 0.000 1.231 82 P CA 0.410 63.663 63.100 0.253 0.000 0.790 82 P CB 1.493 33.313 31.700 0.199 0.000 0.951 83 G N 0.653 109.597 108.800 0.240 0.000 2.685 83 G HA2 0.612 4.571 3.960 -0.002 0.000 0.298 83 G HA3 0.612 4.571 3.960 -0.002 0.000 0.298 83 G C -0.883 174.133 174.900 0.194 0.000 1.277 83 G CA -0.794 44.436 45.100 0.216 0.000 0.986 83 G HN 0.556 nan 8.290 nan 0.000 0.487 84 I N 0.124 120.814 120.570 0.199 0.000 3.064 84 I HA 0.239 4.408 4.170 -0.002 0.000 0.323 84 I C 0.427 176.626 176.117 0.136 0.000 1.501 84 I CA -0.607 60.789 61.300 0.161 0.000 0.890 84 I CB 0.107 38.182 38.000 0.125 0.000 1.602 84 I HN 0.721 nan 8.210 nan 0.000 0.586 85 W N 1.214 122.541 121.300 0.045 0.000 3.107 85 W HA 0.380 5.040 4.660 -0.001 0.000 0.293 85 W C 0.612 177.147 176.519 0.027 0.000 1.239 85 W CA 0.448 57.798 57.345 0.009 0.000 1.653 85 W CB -0.590 28.853 29.460 -0.029 0.000 1.068 85 W HN 0.154 nan 8.180 nan 0.000 0.615 86 T N -1.538 112.790 114.554 -0.376 0.000 2.940 86 T HA 0.347 4.695 4.350 -0.002 0.000 0.288 86 T C 0.901 175.540 174.700 -0.103 0.000 1.033 86 T CA -0.460 61.505 62.100 -0.225 0.000 1.033 86 T CB 2.417 71.070 68.868 -0.358 0.000 1.079 86 T HN -0.053 nan 8.240 nan 0.000 0.496 87 K N 0.941 121.316 120.400 -0.040 0.000 2.103 87 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 87 K C 2.008 178.594 176.600 -0.025 0.000 1.048 87 K CA 2.170 58.450 56.287 -0.012 0.000 0.930 87 K CB -0.530 31.971 32.500 0.002 0.000 0.716 87 K HN 0.834 nan 8.250 nan 0.000 0.444 88 E N 0.132 120.298 120.200 -0.057 0.000 2.077 88 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 88 E C 1.998 178.551 176.600 -0.078 0.000 0.989 88 E CA 1.469 57.831 56.400 -0.063 0.000 0.800 88 E CB -0.045 29.609 29.700 -0.075 0.000 0.746 88 E HN 0.536 nan 8.360 nan 0.000 0.452 89 Q N -0.130 119.599 119.800 -0.118 0.000 2.079 89 Q HA -0.117 4.221 4.340 -0.002 0.000 0.200 89 Q C 2.347 178.403 176.000 0.092 0.000 0.974 89 Q CA 1.465 57.214 55.803 -0.090 0.000 0.840 89 Q CB 0.093 28.738 28.738 -0.155 0.000 0.898 89 Q HN 0.191 nan 8.270 nan 0.000 0.430 90 V N 1.417 121.399 119.914 0.112 0.000 2.287 90 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 90 V C 2.142 178.326 176.094 0.149 0.000 1.053 90 V CA 1.766 64.177 62.300 0.185 0.000 1.027 90 V CB -0.433 31.449 31.823 0.099 0.000 0.646 90 V HN 0.338 nan 8.190 nan 0.000 0.447 91 E N 0.168 120.407 120.200 0.065 0.000 2.153 91 E HA -0.148 4.200 4.350 -0.002 0.000 0.194 91 E C 2.305 178.919 176.600 0.024 0.000 0.988 91 E CA 1.415 57.838 56.400 0.039 0.000 0.811 91 E CB -0.442 29.265 29.700 0.011 0.000 0.746 91 E HN 0.589 nan 8.360 nan 0.000 0.466 92 A N -0.235 122.574 122.820 -0.018 0.000 2.015 92 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 92 A C 1.955 179.480 177.584 -0.099 0.000 1.163 92 A CA 0.716 52.691 52.037 -0.103 0.000 0.646 92 A CB -0.887 17.988 19.000 -0.208 0.000 0.806 92 A HN 0.297 nan 8.150 nan 0.000 0.448 93 W N 0.291 121.575 121.300 -0.027 0.000 2.436 93 W HA -0.025 4.634 4.660 -0.002 0.000 0.284 93 W C 2.219 178.665 176.519 -0.122 0.000 1.225 93 W CA 1.096 58.415 57.345 -0.044 0.000 1.271 93 W CB 0.107 29.579 29.460 0.020 0.000 1.114 93 W HN 0.231 nan 8.180 nan 0.000 0.559 94 K N -0.170 120.313 120.400 0.138 0.000 2.034 94 K HA -0.230 4.089 4.320 -0.002 0.000 0.214 94 K C -0.621 175.992 176.600 0.021 0.000 1.051 94 K CA 1.954 58.265 56.287 0.040 0.000 0.931 94 K CB -1.769 30.754 32.500 0.038 0.000 0.715 94 K HN 0.079 nan 8.250 nan 0.000 0.446 95 P HA -0.121 nan 4.420 nan 0.000 0.218 95 P C 1.137 178.456 177.300 0.032 0.000 1.149 95 P CA 1.152 64.265 63.100 0.021 0.000 0.817 95 P CB 0.027 31.734 31.700 0.011 0.000 0.785 96 I N -1.512 119.096 120.570 0.063 0.000 2.233 96 I HA -0.177 3.992 4.170 -0.002 0.000 0.243 96 I C 2.185 178.342 176.117 0.067 0.000 1.093 96 I CA 1.163 62.536 61.300 0.123 0.000 1.380 96 I CB -0.875 37.276 38.000 0.251 0.000 1.067 96 I HN -0.194 nan 8.210 nan 0.000 0.413 97 V N 1.103 121.012 119.914 -0.008 0.000 2.287 97 V HA -0.309 3.809 4.120 -0.002 0.000 0.248 97 V C 2.112 178.064 176.094 -0.236 0.000 1.053 97 V CA 2.097 64.280 62.300 -0.195 0.000 1.027 97 V CB -0.733 30.809 31.823 -0.468 0.000 0.646 97 V HN 0.412 nan 8.190 nan 0.000 0.447 98 D N 0.468 120.822 120.400 -0.076 0.000 2.149 98 D HA -0.157 4.481 4.640 -0.002 0.000 0.198 98 D C 2.197 178.502 176.300 0.008 0.000 0.990 98 D CA 1.692 55.702 54.000 0.016 0.000 0.839 98 D CB -0.340 40.484 40.800 0.039 0.000 0.948 98 D HN 0.477 nan 8.370 nan 0.000 0.460 99 A N 0.600 123.410 122.820 -0.017 0.000 1.930 99 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 99 A C 2.540 180.096 177.584 -0.047 0.000 1.175 99 A CA 1.010 53.041 52.037 -0.011 0.000 0.627 99 A CB -0.614 18.391 19.000 0.008 0.000 0.815 99 A HN 0.150 nan 8.150 nan 0.000 0.443 100 V N -0.365 119.463 119.914 -0.144 0.000 2.358 100 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 100 V C 2.424 178.471 176.094 -0.078 0.000 1.047 100 V CA 2.059 64.224 62.300 -0.225 0.000 1.035 100 V CB -1.024 30.473 31.823 -0.544 0.000 0.658 100 V HN 0.639 nan 8.190 nan 0.000 0.452 101 H N 0.343 119.400 119.070 -0.022 0.000 2.423 101 H HA 0.040 4.595 4.556 -0.002 0.000 0.297 101 H C 2.333 177.665 175.328 0.007 0.000 1.075 101 H CA 1.255 57.307 56.048 0.007 0.000 1.342 101 H CB -0.570 29.203 29.762 0.019 0.000 1.395 101 H HN 0.442 nan 8.280 nan 0.000 0.530 102 A N 0.935 123.826 122.820 0.118 0.000 2.019 102 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 102 A C 1.979 179.593 177.584 0.049 0.000 1.164 102 A CA 1.370 53.448 52.037 0.068 0.000 0.644 102 A CB -0.162 18.862 19.000 0.041 0.000 0.805 102 A HN 0.305 nan 8.150 nan 0.000 0.449 103 K N -1.627 118.801 120.400 0.045 0.000 2.397 103 K HA 0.296 4.614 4.320 -0.002 0.000 0.202 103 K C 0.792 177.424 176.600 0.054 0.000 1.022 103 K CA 0.381 56.689 56.287 0.036 0.000 1.141 103 K CB 0.228 32.740 32.500 0.020 0.000 0.857 103 K HN 0.575 nan 8.250 nan 0.000 0.514 104 G N 1.356 110.204 108.800 0.079 0.000 2.147 104 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.244 104 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.244 104 G C 0.309 175.271 174.900 0.104 0.000 1.005 104 G CA -0.087 45.068 45.100 0.091 0.000 0.713 104 G HN 0.461 nan 8.290 nan 0.000 0.515 105 G N -0.842 108.019 108.800 0.102 0.000 2.476 105 G HA2 0.595 4.554 3.960 -0.002 0.000 0.286 105 G HA3 0.595 4.554 3.960 -0.002 0.000 0.286 105 G C 0.017 175.004 174.900 0.145 0.000 1.177 105 G CA -0.747 44.392 45.100 0.065 0.000 0.870 105 G HN 0.356 nan 8.290 nan 0.000 0.528 106 I N 1.032 121.652 120.570 0.083 0.000 2.336 106 I HA 0.321 4.490 4.170 -0.002 0.000 0.292 106 I C -0.735 175.506 176.117 0.206 0.000 0.991 106 I CA -0.576 60.791 61.300 0.113 0.000 1.227 106 I CB 1.067 39.005 38.000 -0.103 0.000 1.366 106 I HN 0.375 nan 8.210 nan 0.000 0.466 107 F N 6.440 126.472 119.950 0.137 0.000 2.427 107 F HA 0.472 4.998 4.527 -0.002 0.000 0.348 107 F C -0.969 175.070 175.800 0.399 0.000 1.125 107 F CA -0.751 57.345 58.000 0.160 0.000 0.989 107 F CB 1.306 40.258 39.000 -0.081 0.000 1.165 107 F HN 0.261 nan 8.300 nan 0.000 0.442 108 F N 5.023 125.103 119.950 0.217 0.000 2.436 108 F HA 0.327 4.852 4.527 -0.002 0.000 0.340 108 F C 0.061 175.599 175.800 -0.437 0.000 1.113 108 F CA -0.954 57.001 58.000 -0.075 0.000 1.022 108 F CB 1.336 40.342 39.000 0.009 0.000 1.128 108 F HN 0.337 nan 8.300 nan 0.000 0.466 109 C N 5.193 123.976 119.300 -0.861 0.000 2.325 109 C HA 0.233 4.692 4.460 -0.002 0.000 0.347 109 C C 0.169 174.815 174.990 -0.573 0.000 1.263 109 C CA -0.434 57.791 59.018 -1.322 0.000 1.806 109 C CB -0.010 26.324 27.740 -2.344 0.000 2.405 109 C HN 0.802 nan 8.230 nan 0.000 0.537 110 Q N 5.852 125.445 119.800 -0.344 0.000 2.314 110 Q HA 0.467 4.806 4.340 -0.002 0.000 0.257 110 Q C -0.289 175.674 176.000 -0.061 0.000 0.975 110 Q CA -0.208 55.515 55.803 -0.133 0.000 0.933 110 Q CB 0.630 29.311 28.738 -0.096 0.000 1.195 110 Q HN 0.863 nan 8.270 nan 0.000 0.426 111 I N 1.504 122.094 120.570 0.033 0.000 2.353 111 I HA 0.645 4.814 4.170 -0.002 0.000 0.293 111 I C -1.017 175.346 176.117 0.410 0.000 0.992 111 I CA -0.783 60.604 61.300 0.145 0.000 1.268 111 I CB 0.698 38.750 38.000 0.086 0.000 1.387 111 I HN 0.645 nan 8.210 nan 0.000 0.478 112 W N 7.295 128.659 121.300 0.107 0.000 3.033 112 W HA 0.564 5.223 4.660 -0.001 0.000 0.336 112 W C -1.962 174.562 176.519 0.008 0.000 1.173 112 W CA -0.569 56.855 57.345 0.132 0.000 1.185 112 W CB 1.263 30.775 29.460 0.087 0.000 1.425 112 W HN 0.653 nan 8.180 nan 0.000 0.536 113 H N 4.646 123.676 119.070 -0.065 0.000 2.934 113 H HA 0.254 4.809 4.556 -0.002 0.000 0.340 113 H C 0.618 175.771 175.328 -0.291 0.000 1.008 113 H CA 0.151 56.008 56.048 -0.317 0.000 1.317 113 H CB 2.102 31.797 29.762 -0.112 0.000 1.670 113 H HN 0.521 nan 8.280 nan 0.000 0.516 114 V N 2.773 122.387 119.914 -0.500 0.000 2.970 114 V HA 0.183 4.302 4.120 -0.002 0.000 0.260 114 V C 1.437 177.701 176.094 0.284 0.000 1.100 114 V CA 1.333 63.612 62.300 -0.036 0.000 1.122 114 V CB -0.967 30.732 31.823 -0.207 0.000 0.721 114 V HN 0.998 nan 8.190 nan 0.000 0.483 115 G N 2.454 111.505 108.800 0.419 0.000 2.591 115 G HA2 -0.457 3.502 3.960 -0.002 0.000 0.298 115 G HA3 -0.457 3.502 3.960 -0.002 0.000 0.298 115 G C 0.994 175.975 174.900 0.136 0.000 1.195 115 G CA 1.326 46.597 45.100 0.285 0.000 0.989 115 G HN 1.004 nan 8.290 nan 0.000 0.551 116 R N 0.120 120.661 120.500 0.069 0.000 2.316 116 R HA 0.248 4.587 4.340 -0.002 0.000 0.202 116 R C 1.003 177.309 176.300 0.010 0.000 1.029 116 R CA 1.217 57.327 56.100 0.017 0.000 1.018 116 R CB -0.216 30.058 30.300 -0.043 0.000 0.888 116 R HN 0.464 nan 8.270 nan 0.000 0.471 117 V N 1.536 121.473 119.914 0.037 0.000 1.973 117 V HA 0.152 4.271 4.120 -0.002 0.000 0.255 117 V C 0.063 176.218 176.094 0.102 0.000 1.605 117 V CA -0.031 62.279 62.300 0.017 0.000 1.542 117 V CB -0.342 31.576 31.823 0.158 0.000 1.504 117 V HN 0.381 nan 8.190 nan 0.000 0.505 118 S N 1.768 117.595 115.700 0.211 0.000 2.757 118 S HA 0.547 5.015 4.470 -0.002 0.000 0.285 118 S C -1.542 173.217 174.600 0.265 0.000 1.196 118 S CA -0.730 57.558 58.200 0.147 0.000 0.856 118 S CB 2.076 65.277 63.200 0.001 0.000 1.212 118 S HN 0.569 nan 8.310 nan 0.000 0.516 119 N N 0.431 119.291 118.700 0.266 0.000 2.242 119 N HA 0.300 5.038 4.740 -0.002 0.000 0.292 119 N C 0.468 176.040 175.510 0.105 0.000 1.125 119 N CA -0.414 52.729 53.050 0.155 0.000 0.783 119 N CB 1.844 40.376 38.487 0.074 0.000 1.558 119 N HN 0.787 nan 8.380 nan 0.000 0.472 120 K N 0.976 121.397 120.400 0.034 0.000 2.211 120 K HA -0.121 4.198 4.320 -0.002 0.000 0.204 120 K C 0.046 176.631 176.600 -0.024 0.000 1.047 120 K CA 1.364 57.656 56.287 0.007 0.000 0.935 120 K CB 0.036 32.530 32.500 -0.009 0.000 0.728 120 K HN 0.368 nan 8.250 nan 0.000 0.452 121 D N 0.143 120.488 120.400 -0.092 0.000 2.350 121 D HA -0.073 4.566 4.640 -0.002 0.000 0.216 121 D C 1.066 177.246 176.300 -0.199 0.000 0.968 121 D CA 0.787 54.679 54.000 -0.180 0.000 0.894 121 D CB -0.072 40.550 40.800 -0.296 0.000 0.909 121 D HN 0.260 nan 8.370 nan 0.000 0.520 122 F N 0.554 120.487 119.950 -0.029 0.000 2.714 122 F HA 0.122 4.648 4.527 -0.002 0.000 0.294 122 F C 1.297 177.051 175.800 -0.077 0.000 1.120 122 F CA 0.098 58.078 58.000 -0.032 0.000 1.398 122 F CB 0.208 39.167 39.000 -0.069 0.000 1.120 122 F HN -0.270 nan 8.300 nan 0.000 0.589 123 Q N 0.956 120.808 119.800 0.087 0.000 2.260 123 Q HA 0.281 4.620 4.340 -0.002 0.000 0.242 123 Q C -2.329 173.665 176.000 -0.011 0.000 0.932 123 Q CA -2.285 53.519 55.803 0.002 0.000 0.891 123 Q CB 0.202 28.936 28.738 -0.006 0.000 1.222 123 Q HN -0.037 nan 8.270 nan 0.000 0.453 124 P HA 0.035 nan 4.420 nan 0.000 0.267 124 P C -0.384 176.905 177.300 -0.019 0.000 1.205 124 P CA 0.116 63.199 63.100 -0.028 0.000 0.765 124 P CB 0.364 32.030 31.700 -0.056 0.000 0.828 125 N N 2.416 121.111 118.700 -0.007 0.000 2.708 125 N HA -0.214 4.524 4.740 -0.002 0.000 0.251 125 N C 0.880 176.382 175.510 -0.013 0.000 1.123 125 N CA 1.622 54.666 53.050 -0.009 0.000 0.739 125 N CB -1.879 36.602 38.487 -0.010 0.000 1.113 125 N HN 0.889 nan 8.380 nan 0.000 0.561 126 G N -0.292 108.499 108.800 -0.014 0.000 2.198 126 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.260 126 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.260 126 G C 0.074 174.965 174.900 -0.015 0.000 1.025 126 G CA 0.946 46.035 45.100 -0.018 0.000 0.769 126 G HN 0.654 nan 8.290 nan 0.000 0.507 127 E N 0.286 120.477 120.200 -0.015 0.000 2.410 127 E HA 0.328 4.677 4.350 -0.002 0.000 0.255 127 E C 0.111 176.706 176.600 -0.009 0.000 1.194 127 E CA -0.310 56.081 56.400 -0.015 0.000 0.955 127 E CB 0.478 30.165 29.700 -0.022 0.000 0.988 127 E HN 0.287 nan 8.360 nan 0.000 0.461 128 D N 1.470 121.866 120.400 -0.008 0.000 2.304 128 D HA 0.175 4.814 4.640 -0.002 0.000 0.247 128 D C -2.226 174.076 176.300 0.003 0.000 1.089 128 D CA -1.450 52.551 54.000 0.001 0.000 0.910 128 D CB 0.524 41.322 40.800 -0.003 0.000 1.199 128 D HN 0.088 nan 8.370 nan 0.000 0.426 129 P HA 0.146 nan 4.420 nan 0.000 0.270 129 P C -0.331 176.979 177.300 0.016 0.000 1.223 129 P CA -0.166 62.949 63.100 0.025 0.000 0.785 129 P CB 0.507 32.233 31.700 0.044 0.000 0.923 130 I N -2.012 118.579 120.570 0.035 0.000 2.607 130 I HA 0.818 4.987 4.170 -0.002 0.000 0.305 130 I C -0.051 176.055 176.117 -0.019 0.000 0.995 130 I CA -0.528 60.769 61.300 -0.005 0.000 1.148 130 I CB 2.075 40.061 38.000 -0.023 0.000 1.323 130 I HN 0.234 nan 8.210 nan 0.000 0.461 131 S N 1.800 117.452 115.700 -0.081 0.000 2.703 131 S HA 0.287 4.756 4.470 -0.002 0.000 0.273 131 S C 0.435 174.836 174.600 -0.332 0.000 1.178 131 S CA -0.178 57.930 58.200 -0.153 0.000 0.838 131 S CB 0.962 64.078 63.200 -0.140 0.000 1.178 131 S HN 1.004 nan 8.310 nan 0.000 0.494 132 C N 0.517 119.407 119.300 -0.684 0.000 2.514 132 C HA 0.486 4.945 4.460 -0.002 0.000 0.271 132 C C 1.224 175.914 174.990 -0.500 0.000 1.399 132 C CA 0.727 59.112 59.018 -1.054 0.000 1.765 132 C CB -1.665 24.976 27.740 -1.831 0.000 1.893 132 C HN 0.740 nan 8.230 nan 0.000 0.531 133 T N 0.473 114.823 114.554 -0.340 0.000 2.888 133 T HA 0.488 4.836 4.350 -0.002 0.000 0.288 133 T C -0.253 174.360 174.700 -0.146 0.000 1.063 133 T CA 0.303 62.277 62.100 -0.210 0.000 1.010 133 T CB 1.676 70.433 68.868 -0.186 0.000 1.214 133 T HN 0.434 nan 8.240 nan 0.000 0.533 134 D N 0.049 120.387 120.400 -0.104 0.000 2.398 134 D HA 0.159 4.797 4.640 -0.002 0.000 0.210 134 D C 0.448 176.712 176.300 -0.060 0.000 1.094 134 D CA -0.224 53.733 54.000 -0.073 0.000 0.839 134 D CB 0.009 40.775 40.800 -0.056 0.000 0.963 134 D HN 0.257 nan 8.370 nan 0.000 0.506 135 R N 0.427 120.883 120.500 -0.072 0.000 2.340 135 R HA 0.583 4.922 4.340 -0.002 0.000 0.300 135 R C 0.673 176.937 176.300 -0.060 0.000 1.069 135 R CA -0.220 55.844 56.100 -0.061 0.000 0.984 135 R CB 1.339 31.596 30.300 -0.070 0.000 1.003 135 R HN 0.163 nan 8.270 nan 0.000 0.459 136 G N 2.445 111.224 108.800 -0.036 0.000 2.511 136 G HA2 0.452 4.411 3.960 -0.002 0.000 0.316 136 G HA3 0.452 4.411 3.960 -0.002 0.000 0.316 136 G C -0.357 174.512 174.900 -0.051 0.000 1.210 136 G CA -0.830 44.256 45.100 -0.025 0.000 0.969 136 G HN 0.329 nan 8.290 nan 0.000 0.492 137 L N 0.288 121.462 121.223 -0.082 0.000 2.399 137 L HA 0.382 4.721 4.340 -0.002 0.000 0.266 137 L C 1.248 178.118 176.870 -0.001 0.000 1.114 137 L CA -0.825 53.914 54.840 -0.168 0.000 0.804 137 L CB 1.470 43.191 42.059 -0.565 0.000 1.146 137 L HN 0.691 nan 8.230 nan 0.000 0.451 138 T N -0.700 113.845 114.554 -0.015 0.000 2.849 138 T HA 0.376 4.725 4.350 -0.002 0.000 0.284 138 T C -2.433 172.350 174.700 0.138 0.000 1.004 138 T CA -1.738 60.393 62.100 0.051 0.000 1.021 138 T CB 0.833 69.706 68.868 0.007 0.000 1.013 138 T HN 0.270 nan 8.240 nan 0.000 0.527 139 P HA 0.189 nan 4.420 nan 0.000 0.268 139 P C -0.582 176.766 177.300 0.080 0.000 1.208 139 P CA -0.117 62.971 63.100 -0.021 0.000 0.777 139 P CB 0.302 31.807 31.700 -0.326 0.000 0.875 140 Q N 0.873 120.754 119.800 0.135 0.000 2.423 140 Q HA 0.502 4.841 4.340 -0.002 0.000 0.278 140 Q C -0.584 175.453 176.000 0.060 0.000 1.097 140 Q CA -0.922 54.962 55.803 0.135 0.000 0.809 140 Q CB 2.091 30.994 28.738 0.275 0.000 1.391 140 Q HN 0.356 nan 8.270 nan 0.000 0.428 141 I N 2.393 122.998 120.570 0.058 0.000 2.416 141 I HA 0.114 4.283 4.170 -0.002 0.000 0.288 141 I C 0.425 176.589 176.117 0.078 0.000 1.051 141 I CA 0.004 61.335 61.300 0.051 0.000 1.375 141 I CB 0.526 38.556 38.000 0.052 0.000 1.407 141 I HN 0.480 nan 8.210 nan 0.000 0.516 142 M N 3.830 123.474 119.600 0.073 0.000 2.167 142 M HA 0.020 4.499 4.480 -0.002 0.000 0.300 142 M C 1.718 178.069 176.300 0.084 0.000 1.171 142 M CA 0.061 55.419 55.300 0.096 0.000 1.171 142 M CB 0.514 33.171 32.600 0.095 0.000 1.396 142 M HN 0.736 nan 8.290 nan 0.000 0.466 143 S N 0.453 116.189 115.700 0.061 0.000 2.383 143 S HA -0.213 4.255 4.470 -0.002 0.000 0.229 143 S C 1.174 175.850 174.600 0.127 0.000 1.030 143 S CA 1.867 60.097 58.200 0.050 0.000 1.002 143 S CB -1.176 61.980 63.200 -0.074 0.000 0.829 143 S HN 0.869 nan 8.310 nan 0.000 0.467 144 N N 1.515 120.283 118.700 0.113 0.000 2.573 144 N HA 0.065 4.803 4.740 -0.002 0.000 0.187 144 N C 1.443 177.001 175.510 0.081 0.000 1.107 144 N CA 0.481 53.592 53.050 0.101 0.000 0.918 144 N CB -0.564 37.976 38.487 0.088 0.000 0.966 144 N HN 0.595 nan 8.380 nan 0.000 0.448 145 G N 1.056 109.904 108.800 0.079 0.000 2.205 145 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.269 145 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.269 145 G C 0.708 175.639 174.900 0.052 0.000 0.977 145 G CA 0.805 45.944 45.100 0.066 0.000 0.652 145 G HN 0.519 nan 8.290 nan 0.000 0.539 146 I N -0.457 120.143 120.570 0.051 0.000 3.718 146 I HA 0.204 4.373 4.170 -0.002 0.000 0.297 146 I C 0.426 176.567 176.117 0.040 0.000 1.220 146 I CA 0.019 61.344 61.300 0.041 0.000 1.381 146 I CB 0.121 38.144 38.000 0.038 0.000 1.238 146 I HN -0.014 nan 8.210 nan 0.000 0.448 147 D N 1.435 121.862 120.400 0.045 0.000 2.268 147 D HA 0.478 5.117 4.640 -0.002 0.000 0.249 147 D C -0.343 175.979 176.300 0.036 0.000 1.008 147 D CA -0.206 53.819 54.000 0.042 0.000 0.939 147 D CB 2.660 43.486 40.800 0.043 0.000 1.170 147 D HN -0.062 nan 8.370 nan 0.000 0.468 148 I N 1.073 121.663 120.570 0.033 0.000 2.359 148 I HA 0.362 4.531 4.170 -0.002 0.000 0.294 148 I C 0.187 176.280 176.117 -0.041 0.000 0.987 148 I CA -0.732 60.562 61.300 -0.010 0.000 1.225 148 I CB 1.567 39.562 38.000 -0.008 0.000 1.366 148 I HN 0.265 nan 8.210 nan 0.000 0.466 149 A N 5.735 128.469 122.820 -0.142 0.000 2.301 149 A HA 0.575 4.894 4.320 -0.002 0.000 0.298 149 A C -0.906 176.328 177.584 -0.582 0.000 1.185 149 A CA -0.255 51.606 52.037 -0.293 0.000 0.830 149 A CB 0.095 18.894 19.000 -0.335 0.000 1.112 149 A HN 0.743 nan 8.150 nan 0.000 0.508 150 H N 0.180 118.958 119.070 -0.486 0.000 2.529 150 H HA 0.643 5.197 4.556 -0.002 0.000 0.348 150 H C -1.242 173.741 175.328 -0.575 0.000 1.152 150 H CA -0.054 55.770 56.048 -0.372 0.000 1.202 150 H CB 1.336 31.004 29.762 -0.158 0.000 1.562 150 H HN 0.565 nan 8.280 nan 0.000 0.515 151 F N 0.273 120.277 119.950 0.090 0.000 2.508 151 F HA 0.346 4.872 4.527 -0.002 0.000 0.325 151 F C 0.416 176.243 175.800 0.045 0.000 1.090 151 F CA -0.895 57.136 58.000 0.051 0.000 0.945 151 F CB 1.725 40.729 39.000 0.008 0.000 1.156 151 F HN 0.354 nan 8.300 nan 0.000 0.463 152 T N 2.882 117.555 114.554 0.198 0.000 2.869 152 T HA 0.273 4.622 4.350 -0.002 0.000 0.295 152 T C 0.370 175.130 174.700 0.101 0.000 0.987 152 T CA -0.676 61.491 62.100 0.111 0.000 1.109 152 T CB 0.372 69.282 68.868 0.069 0.000 0.932 152 T HN 0.380 nan 8.240 nan 0.000 0.518 153 R N 3.784 124.322 120.500 0.062 0.000 2.570 153 R HA 0.148 4.487 4.340 -0.002 0.000 0.277 153 R C -2.015 174.294 176.300 0.015 0.000 1.039 153 R CA -1.078 55.040 56.100 0.031 0.000 1.065 153 R CB 0.110 30.418 30.300 0.013 0.000 0.964 153 R HN 0.467 nan 8.270 nan 0.000 0.428 154 P HA 0.143 nan 4.420 nan 0.000 0.279 154 P C -1.120 176.162 177.300 -0.031 0.000 1.276 154 P CA -0.584 62.507 63.100 -0.015 0.000 0.801 154 P CB 0.840 32.521 31.700 -0.031 0.000 1.127 155 R N 0.720 121.199 120.500 -0.035 0.000 2.312 155 R HA 0.291 4.630 4.340 -0.002 0.000 0.311 155 R C 0.285 176.546 176.300 -0.065 0.000 1.004 155 R CA -0.733 55.342 56.100 -0.042 0.000 0.902 155 R CB 0.650 30.930 30.300 -0.032 0.000 1.073 155 R HN 0.403 nan 8.270 nan 0.000 0.457 156 R N 5.607 126.063 120.500 -0.072 0.000 2.248 156 R HA 0.141 4.480 4.340 -0.002 0.000 0.328 156 R C -0.446 175.805 176.300 -0.081 0.000 1.067 156 R CA -0.351 55.690 56.100 -0.099 0.000 0.924 156 R CB 0.350 30.593 30.300 -0.094 0.000 1.013 156 R HN 0.610 nan 8.270 nan 0.000 0.454 157 L N 3.873 125.040 121.223 -0.093 0.000 2.514 157 L HA 0.029 4.368 4.340 -0.002 0.000 0.280 157 L C 1.018 177.859 176.870 -0.049 0.000 1.223 157 L CA 0.282 55.081 54.840 -0.069 0.000 0.864 157 L CB 0.633 42.648 42.059 -0.073 0.000 1.118 157 L HN 0.761 nan 8.230 nan 0.000 0.494 158 T N -1.764 112.769 114.554 -0.034 0.000 2.882 158 T HA 0.139 4.488 4.350 -0.002 0.000 0.287 158 T C 1.181 175.884 174.700 0.005 0.000 1.014 158 T CA -0.530 61.565 62.100 -0.008 0.000 1.049 158 T CB 1.314 70.180 68.868 -0.003 0.000 1.001 158 T HN 0.652 nan 8.240 nan 0.000 0.525 159 T N 1.152 115.740 114.554 0.057 0.000 2.665 159 T HA -0.162 4.187 4.350 -0.002 0.000 0.268 159 T C 1.536 176.297 174.700 0.101 0.000 1.035 159 T CA 1.948 64.128 62.100 0.134 0.000 1.151 159 T CB -0.670 68.293 68.868 0.159 0.000 0.862 159 T HN 0.860 nan 8.240 nan 0.000 0.438 160 D N 0.547 120.984 120.400 0.062 0.000 2.182 160 D HA -0.087 4.551 4.640 -0.002 0.000 0.201 160 D C 2.222 178.536 176.300 0.024 0.000 0.986 160 D CA 0.963 54.991 54.000 0.046 0.000 0.847 160 D CB -0.004 40.814 40.800 0.031 0.000 0.942 160 D HN 0.481 nan 8.370 nan 0.000 0.467 161 E N -0.485 119.713 120.200 -0.003 0.000 2.072 161 E HA -0.083 4.266 4.350 -0.002 0.000 0.190 161 E C 2.304 178.876 176.600 -0.046 0.000 0.982 161 E CA 0.322 56.707 56.400 -0.025 0.000 0.803 161 E CB 0.035 29.711 29.700 -0.040 0.000 0.755 161 E HN 0.382 nan 8.360 nan 0.000 0.453 162 I N 1.269 121.774 120.570 -0.108 0.000 2.147 162 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 162 I C -0.814 175.282 176.117 -0.034 0.000 1.059 162 I CA 1.429 62.611 61.300 -0.197 0.000 1.320 162 I CB -1.430 36.229 38.000 -0.569 0.000 1.021 162 I HN 0.114 nan 8.210 nan 0.000 0.415 163 P HA -0.181 nan 4.420 nan 0.000 0.219 163 P C 1.433 178.761 177.300 0.046 0.000 1.146 163 P CA 1.361 64.496 63.100 0.059 0.000 0.808 163 P CB -0.040 31.699 31.700 0.066 0.000 0.779 164 Q N -1.239 118.576 119.800 0.026 0.000 2.167 164 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 164 Q C 1.791 177.809 176.000 0.030 0.000 0.970 164 Q CA 0.975 56.789 55.803 0.019 0.000 0.855 164 Q CB -0.346 28.392 28.738 -0.000 0.000 0.911 164 Q HN 0.251 nan 8.270 nan 0.000 0.438 165 I N -0.272 120.329 120.570 0.052 0.000 2.406 165 I HA -0.151 4.018 4.170 -0.002 0.000 0.249 165 I C 2.208 178.456 176.117 0.219 0.000 1.122 165 I CA 0.803 62.163 61.300 0.100 0.000 1.431 165 I CB -1.001 37.062 38.000 0.105 0.000 1.087 165 I HN 0.037 nan 8.210 nan 0.000 0.424 166 V N 1.575 121.604 119.914 0.193 0.000 2.332 166 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 166 V C 2.402 178.565 176.094 0.116 0.000 1.055 166 V CA 2.032 64.389 62.300 0.096 0.000 1.038 166 V CB -0.932 30.891 31.823 -0.001 0.000 0.651 166 V HN 0.532 nan 8.190 nan 0.000 0.450 167 N N -0.043 118.703 118.700 0.076 0.000 2.223 167 N HA -0.202 4.537 4.740 -0.002 0.000 0.185 167 N C 1.812 177.350 175.510 0.045 0.000 1.016 167 N CA 1.395 54.474 53.050 0.049 0.000 0.863 167 N CB 0.046 38.550 38.487 0.029 0.000 0.983 167 N HN 0.628 nan 8.380 nan 0.000 0.429 168 E N -0.408 119.811 120.200 0.032 0.000 2.118 168 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 168 E C 1.670 178.213 176.600 -0.095 0.000 0.992 168 E CA 0.981 57.348 56.400 -0.055 0.000 0.804 168 E CB -0.216 29.406 29.700 -0.130 0.000 0.741 168 E HN 0.430 nan 8.360 nan 0.000 0.458 169 F N 0.921 120.850 119.950 -0.035 0.000 2.146 169 F HA -0.092 4.434 4.527 -0.002 0.000 0.298 169 F C 2.656 178.417 175.800 -0.064 0.000 1.096 169 F CA 1.039 59.006 58.000 -0.054 0.000 1.275 169 F CB -0.150 38.782 39.000 -0.113 0.000 1.008 169 F HN -0.108 nan 8.300 nan 0.000 0.480 170 R N 0.487 121.057 120.500 0.117 0.000 2.083 170 R HA -0.153 4.185 4.340 -0.002 0.000 0.237 170 R C 2.087 178.397 176.300 0.016 0.000 1.137 170 R CA 1.890 58.013 56.100 0.038 0.000 0.951 170 R CB -0.635 29.676 30.300 0.019 0.000 0.851 170 R HN 0.158 nan 8.270 nan 0.000 0.434 171 V N 1.171 121.095 119.914 0.017 0.000 2.343 171 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 171 V C 2.528 178.627 176.094 0.008 0.000 1.051 171 V CA 1.888 64.196 62.300 0.014 0.000 1.036 171 V CB -0.782 31.055 31.823 0.022 0.000 0.654 171 V HN 0.565 nan 8.190 nan 0.000 0.451 172 A N 0.056 122.873 122.820 -0.005 0.000 1.902 172 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 172 A C 2.435 179.984 177.584 -0.058 0.000 1.181 172 A CA 2.110 54.134 52.037 -0.021 0.000 0.623 172 A CB -0.769 18.199 19.000 -0.054 0.000 0.818 172 A HN 0.572 nan 8.150 nan 0.000 0.443 173 A N -0.119 122.672 122.820 -0.050 0.000 1.902 173 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 173 A C 2.180 179.714 177.584 -0.082 0.000 1.181 173 A CA 2.169 54.151 52.037 -0.090 0.000 0.623 173 A CB -0.434 18.526 19.000 -0.067 0.000 0.818 173 A HN 0.474 nan 8.150 nan 0.000 0.443 174 R N 0.807 121.281 120.500 -0.043 0.000 2.081 174 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 174 R C 1.526 177.815 176.300 -0.019 0.000 1.131 174 R CA 2.070 58.154 56.100 -0.027 0.000 0.960 174 R CB -0.866 29.429 30.300 -0.009 0.000 0.856 174 R HN 0.525 nan 8.270 nan 0.000 0.436 175 N N 0.600 119.292 118.700 -0.014 0.000 2.166 175 N HA -0.094 4.644 4.740 -0.002 0.000 0.186 175 N C 1.485 176.992 175.510 -0.005 0.000 1.019 175 N CA 1.614 54.667 53.050 0.005 0.000 0.856 175 N CB -0.485 38.016 38.487 0.024 0.000 0.993 175 N HN 0.384 nan 8.380 nan 0.000 0.426 176 A N 1.294 124.068 122.820 -0.076 0.000 1.902 176 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 176 A C 2.059 179.684 177.584 0.069 0.000 1.181 176 A CA 0.892 52.873 52.037 -0.093 0.000 0.623 176 A CB -0.400 18.353 19.000 -0.413 0.000 0.818 176 A HN 0.107 nan 8.150 nan 0.000 0.443 177 I N 0.027 120.593 120.570 -0.006 0.000 2.286 177 I HA -0.191 3.977 4.170 -0.002 0.000 0.248 177 I C 2.373 178.510 176.117 0.033 0.000 1.115 177 I CA 1.571 62.880 61.300 0.015 0.000 1.392 177 I CB -1.389 36.603 38.000 -0.014 0.000 1.065 177 I HN 0.540 nan 8.210 nan 0.000 0.418 178 E N 1.093 121.310 120.200 0.029 0.000 2.110 178 E HA -0.185 4.163 4.350 -0.002 0.000 0.193 178 E C 2.145 178.770 176.600 0.042 0.000 0.988 178 E CA 1.285 57.705 56.400 0.033 0.000 0.804 178 E CB 0.122 29.841 29.700 0.032 0.000 0.745 178 E HN 0.430 nan 8.360 nan 0.000 0.458 179 A N -0.238 122.619 122.820 0.061 0.000 2.168 179 A HA 0.083 4.401 4.320 -0.002 0.000 0.215 179 A C 1.765 179.314 177.584 -0.057 0.000 1.152 179 A CA 1.347 53.411 52.037 0.045 0.000 0.716 179 A CB -0.323 18.747 19.000 0.116 0.000 0.794 179 A HN 0.491 nan 8.150 nan 0.000 0.465 180 G N -2.497 106.294 108.800 -0.014 0.000 2.195 180 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.224 180 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.224 180 G C 0.104 175.017 174.900 0.021 0.000 0.990 180 G CA -0.136 44.965 45.100 0.001 0.000 0.639 180 G HN 0.320 nan 8.290 nan 0.000 0.514 181 F N 1.992 121.880 119.950 -0.103 0.000 2.595 181 F HA 0.216 4.742 4.527 -0.002 0.000 0.359 181 F C 1.671 177.415 175.800 -0.093 0.000 1.147 181 F CA 0.792 58.678 58.000 -0.191 0.000 1.341 181 F CB 0.550 39.285 39.000 -0.443 0.000 1.104 181 F HN 0.013 nan 8.300 nan 0.000 0.603 182 D N 1.303 121.802 120.400 0.166 0.000 2.277 182 D HA 0.112 4.751 4.640 -0.002 0.000 0.208 182 D C 0.961 177.131 176.300 -0.217 0.000 0.962 182 D CA 1.023 55.097 54.000 0.122 0.000 0.865 182 D CB 0.294 41.210 40.800 0.194 0.000 0.939 182 D HN 0.661 nan 8.370 nan 0.000 0.510 183 G N -0.284 108.064 108.800 -0.753 0.000 2.430 183 G HA2 0.418 4.377 3.960 -0.002 0.000 0.300 183 G HA3 0.418 4.377 3.960 -0.002 0.000 0.300 183 G C -1.564 172.668 174.900 -1.113 0.000 1.330 183 G CA -0.221 44.120 45.100 -1.265 0.000 0.813 183 G HN 0.093 nan 8.290 nan 0.000 0.487 184 V N -2.667 116.793 119.914 -0.757 0.000 2.962 184 V HA 0.908 5.027 4.120 -0.002 0.000 0.313 184 V C -0.756 175.298 176.094 -0.066 0.000 1.099 184 V CA -0.902 61.170 62.300 -0.379 0.000 0.971 184 V CB 1.978 33.619 31.823 -0.304 0.000 1.028 184 V HN 0.991 nan 8.190 nan 0.000 0.430 185 E N 2.642 122.847 120.200 0.009 0.000 2.165 185 E HA 0.545 4.893 4.350 -0.002 0.000 0.266 185 E C -1.073 175.531 176.600 0.007 0.000 0.889 185 E CA -0.884 55.551 56.400 0.057 0.000 0.756 185 E CB 1.698 31.508 29.700 0.184 0.000 1.131 185 E HN 0.798 nan 8.360 nan 0.000 0.411 186 I N 4.171 124.728 120.570 -0.021 0.000 2.452 186 I HA -0.015 4.154 4.170 -0.002 0.000 0.287 186 I C 0.415 176.580 176.117 0.081 0.000 1.079 186 I CA -0.178 61.132 61.300 0.017 0.000 1.387 186 I CB 0.300 38.230 38.000 -0.116 0.000 1.404 186 I HN 0.488 nan 8.210 nan 0.000 0.522 187 H N 6.579 125.712 119.070 0.106 0.000 3.205 187 H HA 0.213 4.768 4.556 -0.002 0.000 0.262 187 H C 0.720 176.130 175.328 0.136 0.000 1.333 187 H CA -0.735 55.382 56.048 0.115 0.000 1.499 187 H CB 0.401 30.278 29.762 0.192 0.000 1.609 187 H HN 0.722 nan 8.280 nan 0.000 0.498 188 G N 2.966 111.932 108.800 0.277 0.000 3.820 188 G HA2 0.485 4.444 3.960 -0.002 0.000 0.293 188 G HA3 0.485 4.444 3.960 -0.002 0.000 0.293 188 G C 0.149 175.153 174.900 0.172 0.000 1.152 188 G CA 0.336 45.540 45.100 0.173 0.000 0.921 188 G HN 0.697 nan 8.290 nan 0.000 0.544 189 A N -0.828 122.184 122.820 0.320 0.000 2.414 189 A HA 0.701 5.020 4.320 -0.002 0.000 0.278 189 A C 0.440 178.144 177.584 0.200 0.000 1.228 189 A CA -0.712 51.360 52.037 0.060 0.000 0.857 189 A CB 0.276 19.050 19.000 -0.378 0.000 1.389 189 A HN 0.637 nan 8.150 nan 0.000 0.452 190 H N -0.988 118.211 119.070 0.215 0.000 2.690 190 H HA -0.177 4.377 4.556 -0.002 0.000 0.309 190 H C 1.253 176.528 175.328 -0.089 0.000 1.138 190 H CA 1.369 57.495 56.048 0.131 0.000 1.142 190 H CB -1.480 28.378 29.762 0.161 0.000 1.410 190 H HN 2.232 nan 8.280 nan 0.000 0.409 191 G N -2.188 106.632 108.800 0.034 0.000 2.155 191 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.257 191 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.257 191 G C 0.114 174.905 174.900 -0.182 0.000 0.983 191 G CA 0.633 45.679 45.100 -0.090 0.000 0.676 191 G HN 0.547 nan 8.290 nan 0.000 0.528 192 Y N -1.358 119.077 120.300 0.225 0.000 2.314 192 Y HA 0.546 5.095 4.550 -0.002 0.000 0.359 192 Y C 1.842 177.880 175.900 0.229 0.000 1.360 192 Y CA -0.489 57.751 58.100 0.233 0.000 1.697 192 Y CB -0.335 38.288 38.460 0.271 0.000 1.630 192 Y HN 0.024 nan 8.280 nan 0.000 0.583 193 L N 0.619 122.126 121.223 0.473 0.000 1.997 193 L HA -0.268 4.071 4.340 -0.002 0.000 0.216 193 L C 1.853 179.031 176.870 0.514 0.000 1.074 193 L CA 1.894 56.991 54.840 0.428 0.000 0.763 193 L CB -0.926 41.396 42.059 0.438 0.000 0.890 193 L HN 0.695 nan 8.230 nan 0.000 0.434 194 I N -0.957 119.899 120.570 0.478 0.000 2.252 194 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 194 I C 2.158 178.483 176.117 0.347 0.000 1.102 194 I CA 1.560 63.103 61.300 0.405 0.000 1.385 194 I CB -0.525 37.537 38.000 0.103 0.000 1.064 194 I HN 0.319 nan 8.210 nan 0.000 0.414 195 D N 0.643 121.199 120.400 0.260 0.000 2.178 195 D HA -0.188 4.450 4.640 -0.002 0.000 0.202 195 D C 2.228 178.619 176.300 0.153 0.000 0.974 195 D CA 1.244 55.350 54.000 0.177 0.000 0.841 195 D CB 0.066 40.948 40.800 0.137 0.000 0.953 195 D HN 0.295 nan 8.370 nan 0.000 0.478 196 Q N -1.169 118.728 119.800 0.162 0.000 2.096 196 Q HA -0.150 4.189 4.340 -0.002 0.000 0.204 196 Q C 1.925 177.927 176.000 0.002 0.000 0.982 196 Q CA 1.230 57.058 55.803 0.041 0.000 0.850 196 Q CB -0.172 28.565 28.738 -0.002 0.000 0.901 196 Q HN 0.365 nan 8.270 nan 0.000 0.422 197 F N -0.255 119.716 119.950 0.035 0.000 2.163 197 F HA -0.111 4.415 4.527 -0.002 0.000 0.297 197 F C 2.182 178.018 175.800 0.060 0.000 1.094 197 F CA 1.009 59.027 58.000 0.031 0.000 1.290 197 F CB -0.078 38.968 39.000 0.078 0.000 1.017 197 F HN 0.060 nan 8.300 nan 0.000 0.483 198 M N -0.581 119.177 119.600 0.264 0.000 2.132 198 M HA -0.122 4.357 4.480 -0.002 0.000 0.263 198 M C 0.451 176.795 176.300 0.074 0.000 1.065 198 M CA 1.181 56.575 55.300 0.157 0.000 1.122 198 M CB -0.228 32.450 32.600 0.131 0.000 1.365 198 M HN -0.295 nan 8.290 nan 0.000 0.411 199 K N 2.448 122.876 120.400 0.046 0.000 2.378 199 K HA -0.017 4.302 4.320 -0.002 0.000 0.288 199 K C 0.245 176.829 176.600 -0.027 0.000 1.057 199 K CA 0.169 56.455 56.287 -0.001 0.000 0.971 199 K CB 0.424 32.915 32.500 -0.014 0.000 0.975 199 K HN 0.268 nan 8.250 nan 0.000 0.475 200 D N 2.219 122.601 120.400 -0.031 0.000 2.350 200 D HA -0.167 4.472 4.640 -0.002 0.000 0.216 200 D C 0.719 176.985 176.300 -0.057 0.000 0.968 200 D CA 1.127 55.102 54.000 -0.040 0.000 0.894 200 D CB 0.167 40.947 40.800 -0.033 0.000 0.909 200 D HN 0.485 nan 8.370 nan 0.000 0.520 201 Q N -0.343 119.414 119.800 -0.072 0.000 2.360 201 Q HA 0.143 4.482 4.340 -0.002 0.000 0.202 201 Q C 1.202 177.146 176.000 -0.095 0.000 0.915 201 Q CA 0.094 55.845 55.803 -0.087 0.000 0.943 201 Q CB 0.981 29.649 28.738 -0.116 0.000 1.064 201 Q HN 0.274 nan 8.270 nan 0.000 0.511 202 V N -0.428 119.429 119.914 -0.096 0.000 2.996 202 V HA 0.019 4.138 4.120 -0.002 0.000 0.235 202 V C 0.733 176.743 176.094 -0.141 0.000 1.205 202 V CA -0.061 62.169 62.300 -0.117 0.000 1.225 202 V CB 0.100 31.852 31.823 -0.118 0.000 0.995 202 V HN 0.266 nan 8.190 nan 0.000 0.484 203 N N 2.974 121.594 118.700 -0.133 0.000 2.438 203 N HA 0.003 4.741 4.740 -0.002 0.000 0.267 203 N C -0.599 174.845 175.510 -0.109 0.000 1.222 203 N CA 0.511 53.467 53.050 -0.155 0.000 0.930 203 N CB 1.014 39.443 38.487 -0.097 0.000 1.083 203 N HN 0.590 nan 8.380 nan 0.000 0.476 204 D N 1.892 122.219 120.400 -0.121 0.000 2.650 204 D HA 0.128 4.767 4.640 -0.002 0.000 0.265 204 D C 0.009 176.269 176.300 -0.067 0.000 1.339 204 D CA -0.335 53.617 54.000 -0.081 0.000 0.816 204 D CB -0.007 40.744 40.800 -0.081 0.000 1.091 204 D HN 0.306 nan 8.370 nan 0.000 0.483 205 R N 0.109 120.572 120.500 -0.061 0.000 2.582 205 R HA 0.404 4.742 4.340 -0.002 0.000 0.271 205 R C 0.953 177.253 176.300 0.000 0.000 1.078 205 R CA 0.099 56.185 56.100 -0.024 0.000 1.127 205 R CB 0.808 31.117 30.300 0.015 0.000 1.038 205 R HN 0.168 nan 8.270 nan 0.000 0.500 206 S N -1.156 114.550 115.700 0.010 0.000 2.559 206 S HA 0.000 4.469 4.470 -0.002 0.000 0.226 206 S C 0.252 174.865 174.600 0.022 0.000 1.000 206 S CA -0.441 57.764 58.200 0.009 0.000 0.948 206 S CB -0.055 63.145 63.200 0.001 0.000 0.870 206 S HN 0.694 nan 8.310 nan 0.000 0.497 207 D N 2.397 122.827 120.400 0.049 0.000 2.539 207 D HA 0.180 4.818 4.640 -0.002 0.000 0.280 207 D C 1.039 177.361 176.300 0.037 0.000 1.208 207 D CA -0.765 53.270 54.000 0.059 0.000 1.088 207 D CB 0.391 41.259 40.800 0.114 0.000 1.149 207 D HN 0.227 nan 8.370 nan 0.000 0.596 208 K N -1.308 119.079 120.400 -0.022 0.000 2.515 208 K HA -0.109 4.210 4.320 -0.002 0.000 0.196 208 K C 0.550 177.011 176.600 -0.232 0.000 1.038 208 K CA 0.911 57.105 56.287 -0.155 0.000 0.967 208 K CB -0.484 31.859 32.500 -0.261 0.000 0.780 208 K HN 0.308 nan 8.250 nan 0.000 0.483 209 Y N 1.062 121.412 120.300 0.082 0.000 2.524 209 Y HA 0.333 4.881 4.550 -0.002 0.000 0.266 209 Y C 0.903 176.890 175.900 0.145 0.000 1.180 209 Y CA -0.309 57.880 58.100 0.148 0.000 1.244 209 Y CB 1.159 39.760 38.460 0.236 0.000 1.125 209 Y HN 0.209 nan 8.280 nan 0.000 0.524 210 G N -2.044 106.851 108.800 0.158 0.000 2.694 210 G HA2 0.535 4.494 3.960 -0.002 0.000 0.290 210 G HA3 0.535 4.494 3.960 -0.002 0.000 0.290 210 G C 0.157 175.073 174.900 0.026 0.000 1.386 210 G CA -0.192 44.959 45.100 0.085 0.000 0.872 210 G HN 0.341 nan 8.290 nan 0.000 0.475 211 G N -0.035 108.767 108.800 0.003 0.000 3.138 211 G HA2 0.041 4.000 3.960 -0.002 0.000 0.247 211 G HA3 0.041 4.000 3.960 -0.002 0.000 0.247 211 G C 1.099 175.980 174.900 -0.032 0.000 1.642 211 G CA 0.761 45.851 45.100 -0.016 0.000 1.087 211 G HN 2.300 nan 8.290 nan 0.000 0.558 212 S N 0.924 116.596 115.700 -0.047 0.000 2.598 212 S HA 0.536 5.005 4.470 -0.002 0.000 0.256 212 S C 1.659 176.184 174.600 -0.124 0.000 1.350 212 S CA 0.352 58.502 58.200 -0.083 0.000 0.984 212 S CB 1.075 64.220 63.200 -0.091 0.000 0.930 212 S HN 0.972 nan 8.310 nan 0.000 0.577 213 L N 0.347 121.441 121.223 -0.216 0.000 2.056 213 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 213 L C 3.027 179.607 176.870 -0.483 0.000 1.078 213 L CA 1.835 56.468 54.840 -0.344 0.000 0.749 213 L CB -0.531 41.234 42.059 -0.491 0.000 0.901 213 L HN 0.943 nan 8.230 nan 0.000 0.433 214 E N 0.063 119.959 120.200 -0.507 0.000 2.058 214 E HA -0.258 4.091 4.350 -0.002 0.000 0.194 214 E C 1.806 178.370 176.600 -0.060 0.000 0.997 214 E CA 1.549 57.781 56.400 -0.281 0.000 0.801 214 E CB 0.125 29.768 29.700 -0.095 0.000 0.746 214 E HN 0.460 nan 8.360 nan 0.000 0.450 215 N N 0.472 119.135 118.700 -0.062 0.000 2.142 215 N HA -0.105 4.634 4.740 -0.002 0.000 0.186 215 N C 1.747 177.311 175.510 0.090 0.000 1.023 215 N CA 0.926 53.971 53.050 -0.009 0.000 0.852 215 N CB -0.266 38.211 38.487 -0.017 0.000 0.998 215 N HN 0.147 nan 8.380 nan 0.000 0.424 216 R N -0.370 120.176 120.500 0.076 0.000 2.148 216 R HA 0.062 4.401 4.340 -0.002 0.000 0.227 216 R C 1.384 177.810 176.300 0.211 0.000 1.103 216 R CA 0.826 57.020 56.100 0.157 0.000 0.983 216 R CB -0.186 30.159 30.300 0.076 0.000 0.874 216 R HN 0.266 nan 8.270 nan 0.000 0.451 217 C N -0.570 118.828 119.300 0.164 0.000 2.696 217 C HA 0.176 4.635 4.460 -0.002 0.000 0.264 217 C C 2.312 177.424 174.990 0.204 0.000 1.288 217 C CA -0.590 58.554 59.018 0.211 0.000 1.717 217 C CB -0.720 27.209 27.740 0.316 0.000 1.893 217 C HN 0.452 nan 8.230 nan 0.000 0.577 218 R N 0.822 121.444 120.500 0.203 0.000 2.096 218 R HA -0.199 4.140 4.340 -0.002 0.000 0.240 218 R C 2.080 178.517 176.300 0.230 0.000 1.139 218 R CA 1.905 58.108 56.100 0.173 0.000 0.952 218 R CB -0.523 29.804 30.300 0.045 0.000 0.854 218 R HN 0.458 nan 8.270 nan 0.000 0.436 219 F N 1.087 121.104 119.950 0.112 0.000 2.069 219 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 219 F C 2.153 177.837 175.800 -0.194 0.000 1.113 219 F CA 1.589 59.493 58.000 -0.160 0.000 1.214 219 F CB -0.848 37.725 39.000 -0.711 0.000 0.978 219 F HN 0.145 nan 8.300 nan 0.000 0.474 220 A N 0.556 123.272 122.820 -0.173 0.000 1.883 220 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 220 A C 2.356 179.775 177.584 -0.274 0.000 1.186 220 A CA 2.005 53.864 52.037 -0.296 0.000 0.624 220 A CB -1.262 17.688 19.000 -0.082 0.000 0.822 220 A HN 0.504 nan 8.150 nan 0.000 0.444 221 L N -0.916 120.240 121.223 -0.112 0.000 2.156 221 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 221 L C 2.502 179.275 176.870 -0.163 0.000 1.095 221 L CA 1.240 56.023 54.840 -0.094 0.000 0.770 221 L CB -0.531 41.578 42.059 0.082 0.000 0.914 221 L HN 0.472 nan 8.230 nan 0.000 0.439 222 E N 0.320 120.441 120.200 -0.133 0.000 2.150 222 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 222 E C 2.281 178.733 176.600 -0.246 0.000 0.985 222 E CA 0.975 57.302 56.400 -0.122 0.000 0.814 222 E CB 0.002 29.693 29.700 -0.015 0.000 0.752 222 E HN 0.506 nan 8.360 nan 0.000 0.466 223 I N 0.589 120.907 120.570 -0.420 0.000 2.202 223 I HA -0.246 3.923 4.170 -0.002 0.000 0.242 223 I C 2.353 178.242 176.117 -0.379 0.000 1.091 223 I CA 0.734 61.738 61.300 -0.493 0.000 1.368 223 I CB -0.202 37.276 38.000 -0.871 0.000 1.058 223 I HN -0.026 nan 8.210 nan 0.000 0.410 224 V N 0.832 120.499 119.914 -0.412 0.000 2.287 224 V HA -0.302 3.816 4.120 -0.002 0.000 0.248 224 V C 2.395 178.212 176.094 -0.462 0.000 1.053 224 V CA 1.976 64.011 62.300 -0.442 0.000 1.027 224 V CB -0.705 30.781 31.823 -0.563 0.000 0.646 224 V HN 0.449 nan 8.190 nan 0.000 0.447 225 E N 0.133 120.053 120.200 -0.467 0.000 2.051 225 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 225 E C 2.370 178.877 176.600 -0.154 0.000 0.991 225 E CA 1.322 57.546 56.400 -0.294 0.000 0.799 225 E CB -0.334 29.290 29.700 -0.126 0.000 0.748 225 E HN 0.603 nan 8.360 nan 0.000 0.449 226 A N 1.106 123.841 122.820 -0.141 0.000 1.877 226 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 226 A C 2.536 180.071 177.584 -0.082 0.000 1.186 226 A CA 1.323 53.309 52.037 -0.086 0.000 0.620 226 A CB -0.724 18.232 19.000 -0.073 0.000 0.822 226 A HN 0.109 nan 8.150 nan 0.000 0.443 227 V N -0.197 119.649 119.914 -0.115 0.000 2.307 227 V HA -0.220 3.898 4.120 -0.002 0.000 0.245 227 V C 3.075 179.112 176.094 -0.094 0.000 1.045 227 V CA 1.928 64.171 62.300 -0.095 0.000 1.024 227 V CB -1.269 30.486 31.823 -0.113 0.000 0.651 227 V HN 0.619 nan 8.190 nan 0.000 0.449 228 A N 0.363 123.110 122.820 -0.121 0.000 1.908 228 A HA -0.294 4.025 4.320 -0.002 0.000 0.218 228 A C 2.215 179.772 177.584 -0.045 0.000 1.181 228 A CA 2.146 54.133 52.037 -0.083 0.000 0.627 228 A CB -0.853 18.090 19.000 -0.096 0.000 0.818 228 A HN 0.614 nan 8.150 nan 0.000 0.445 229 N N -0.312 118.362 118.700 -0.044 0.000 2.166 229 N HA -0.213 4.526 4.740 -0.002 0.000 0.186 229 N C 1.773 177.271 175.510 -0.021 0.000 1.019 229 N CA 1.817 54.855 53.050 -0.020 0.000 0.856 229 N CB -0.114 38.364 38.487 -0.015 0.000 0.993 229 N HN 0.533 nan 8.380 nan 0.000 0.426 230 E N 1.062 121.243 120.200 -0.030 0.000 2.072 230 E HA -0.077 4.272 4.350 -0.002 0.000 0.191 230 E C 1.902 178.485 176.600 -0.028 0.000 0.985 230 E CA 1.429 57.814 56.400 -0.025 0.000 0.801 230 E CB -0.189 29.495 29.700 -0.026 0.000 0.750 230 E HN 0.682 nan 8.360 nan 0.000 0.452 231 I N -4.256 116.291 120.570 -0.038 0.000 4.154 231 I HA 0.505 4.674 4.170 -0.002 0.000 0.334 231 I C 0.442 176.539 176.117 -0.033 0.000 1.371 231 I CA 0.124 61.400 61.300 -0.040 0.000 1.110 231 I CB 0.877 38.840 38.000 -0.062 0.000 1.085 231 I HN 0.109 nan 8.210 nan 0.000 0.398 232 G N 2.294 111.078 108.800 -0.026 0.000 3.225 232 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.686 232 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.686 232 G C 0.396 175.292 174.900 -0.007 0.000 1.105 232 G CA -0.071 45.020 45.100 -0.014 0.000 0.831 232 G HN 0.508 nan 8.290 nan 0.000 0.578 233 S N 0.520 116.226 115.700 0.011 0.000 2.419 233 S HA -0.147 4.322 4.470 -0.002 0.000 0.233 233 S C 1.754 176.387 174.600 0.056 0.000 1.016 233 S CA 2.027 60.245 58.200 0.029 0.000 0.974 233 S CB -0.142 63.098 63.200 0.066 0.000 0.786 233 S HN 1.211 nan 8.310 nan 0.000 0.492 234 D N 1.027 121.460 120.400 0.056 0.000 2.378 234 D HA -0.067 4.572 4.640 -0.002 0.000 0.227 234 D C 1.386 177.805 176.300 0.197 0.000 1.012 234 D CA 0.351 54.408 54.000 0.095 0.000 0.905 234 D CB -0.449 40.362 40.800 0.018 0.000 0.895 234 D HN 0.485 nan 8.370 nan 0.000 0.532 235 R N -0.022 120.558 120.500 0.133 0.000 2.546 235 R HA 0.301 4.640 4.340 -0.002 0.000 0.320 235 R C -0.604 175.671 176.300 -0.041 0.000 1.021 235 R CA -0.179 55.992 56.100 0.119 0.000 1.088 235 R CB 1.487 31.785 30.300 -0.003 0.000 1.278 235 R HN 0.025 nan 8.270 nan 0.000 0.557 236 V N 0.043 119.991 119.914 0.056 0.000 2.604 236 V HA 0.686 4.804 4.120 -0.002 0.000 0.305 236 V C 0.269 176.295 176.094 -0.114 0.000 1.043 236 V CA -0.885 61.392 62.300 -0.039 0.000 0.888 236 V CB 1.895 33.668 31.823 -0.084 0.000 0.995 236 V HN 0.292 nan 8.190 nan 0.000 0.429 237 G N 2.820 111.446 108.800 -0.290 0.000 2.658 237 G HA2 0.856 4.815 3.960 -0.002 0.000 0.292 237 G HA3 0.856 4.815 3.960 -0.002 0.000 0.292 237 G C -1.717 172.950 174.900 -0.389 0.000 1.320 237 G CA -0.661 43.943 45.100 -0.828 0.000 0.933 237 G HN 0.755 nan 8.290 nan 0.000 0.476 238 I N -0.473 119.939 120.570 -0.263 0.000 2.752 238 I HA 0.662 4.830 4.170 -0.002 0.000 0.295 238 I C -0.964 175.146 176.117 -0.011 0.000 1.219 238 I CA -1.102 60.136 61.300 -0.104 0.000 1.030 238 I CB 2.237 40.163 38.000 -0.123 0.000 1.259 238 I HN 0.525 nan 8.210 nan 0.000 0.423 239 R N 7.787 128.263 120.500 -0.039 0.000 2.494 239 R HA 0.755 5.094 4.340 -0.002 0.000 0.305 239 R C -1.338 174.888 176.300 -0.124 0.000 0.959 239 R CA -0.591 55.438 56.100 -0.119 0.000 0.864 239 R CB 1.526 31.644 30.300 -0.302 0.000 1.159 239 R HN 0.703 nan 8.270 nan 0.000 0.446 240 I N -0.165 120.320 120.570 -0.141 0.000 2.969 240 I HA 0.558 4.727 4.170 -0.002 0.000 0.307 240 I C -0.772 175.265 176.117 -0.132 0.000 1.149 240 I CA -0.871 60.367 61.300 -0.103 0.000 1.008 240 I CB 2.714 40.681 38.000 -0.055 0.000 1.232 240 I HN 0.624 nan 8.210 nan 0.000 0.435 241 S N 1.459 117.094 115.700 -0.108 0.000 2.317 241 S HA 0.462 4.930 4.470 -0.002 0.000 0.144 241 S C -2.425 172.156 174.600 -0.032 0.000 1.660 241 S CA -0.965 57.196 58.200 -0.066 0.000 1.273 241 S CB 0.624 63.733 63.200 -0.152 0.000 1.330 241 S HN 0.591 nan 8.310 nan 0.000 0.395 242 P HA -0.059 nan 4.420 nan 0.000 0.216 242 P C 0.593 177.685 177.300 -0.347 0.000 1.150 242 P CA 1.157 64.076 63.100 -0.301 0.000 0.843 242 P CB -0.168 31.207 31.700 -0.541 0.000 0.787 243 F N -1.278 118.726 119.950 0.090 0.000 2.797 243 F HA 0.272 4.798 4.527 -0.002 0.000 0.302 243 F C 1.463 177.318 175.800 0.092 0.000 1.130 243 F CA -0.414 57.638 58.000 0.086 0.000 1.387 243 F CB -0.574 38.454 39.000 0.048 0.000 1.107 243 F HN -0.185 nan 8.300 nan 0.000 0.577 244 A N -0.395 122.575 122.820 0.250 0.000 2.340 244 A HA 0.269 4.588 4.320 -0.002 0.000 0.268 244 A C 0.376 178.191 177.584 0.385 0.000 1.100 244 A CA -0.200 51.998 52.037 0.268 0.000 0.803 244 A CB 0.060 19.231 19.000 0.286 0.000 1.043 244 A HN 0.545 nan 8.150 nan 0.000 0.488 245 H N 0.103 119.275 119.070 0.171 0.000 2.755 245 H HA 0.088 4.643 4.556 -0.001 0.000 0.273 245 H C -0.708 174.687 175.328 0.112 0.000 1.055 245 H CA -0.399 55.716 56.048 0.111 0.000 1.191 245 H CB 0.243 30.054 29.762 0.081 0.000 1.536 245 H HN 0.754 nan 8.280 nan 0.000 0.529 246 Y N 2.842 123.238 120.300 0.160 0.000 2.987 246 Y HA -0.254 4.295 4.550 -0.002 0.000 0.339 246 Y C 0.709 176.597 175.900 -0.021 0.000 1.272 246 Y CA 0.377 58.521 58.100 0.073 0.000 1.562 246 Y CB 0.022 38.540 38.460 0.097 0.000 1.253 246 Y HN 0.328 nan 8.280 nan 0.000 0.604 247 N N 3.897 122.349 118.700 -0.414 0.000 2.740 247 N HA -0.263 4.476 4.740 -0.002 0.000 0.248 247 N C -0.408 174.968 175.510 -0.223 0.000 1.062 247 N CA 1.355 54.192 53.050 -0.355 0.000 0.704 247 N CB -1.165 37.118 38.487 -0.339 0.000 0.968 247 N HN 0.889 nan 8.380 nan 0.000 0.547 248 E N -2.785 117.314 120.200 -0.167 0.000 2.328 248 E HA -0.261 4.088 4.350 -0.002 0.000 0.233 248 E C -0.131 176.391 176.600 -0.129 0.000 1.219 248 E CA 0.892 57.212 56.400 -0.134 0.000 0.717 248 E CB -1.303 28.307 29.700 -0.149 0.000 1.210 248 E HN 0.599 nan 8.360 nan 0.000 0.381 249 A N 0.925 123.690 122.820 -0.093 0.000 3.105 249 A HA 0.582 4.900 4.320 -0.002 0.000 0.336 249 A C 0.483 178.020 177.584 -0.077 0.000 1.042 249 A CA 0.150 52.140 52.037 -0.078 0.000 0.851 249 A CB 0.784 19.762 19.000 -0.037 0.000 1.068 249 A HN 0.279 nan 8.150 nan 0.000 0.477 250 G N -0.332 108.326 108.800 -0.237 0.000 2.521 250 G HA2 0.558 4.517 3.960 -0.002 0.000 0.323 250 G HA3 0.558 4.517 3.960 -0.002 0.000 0.323 250 G C -1.129 173.675 174.900 -0.160 0.000 1.211 250 G CA -0.326 44.566 45.100 -0.346 0.000 0.979 250 G HN 0.392 nan 8.290 nan 0.000 0.490 251 D N -1.407 118.962 120.400 -0.052 0.000 2.738 251 D HA 0.258 4.897 4.640 -0.002 0.000 0.237 251 D C 1.349 177.660 176.300 0.018 0.000 1.123 251 D CA -0.218 53.769 54.000 -0.022 0.000 0.856 251 D CB 2.150 42.941 40.800 -0.015 0.000 1.552 251 D HN 0.367 nan 8.370 nan 0.000 0.480 252 T N 0.228 114.786 114.554 0.005 0.000 3.035 252 T HA -0.050 4.299 4.350 -0.002 0.000 0.268 252 T C 0.790 175.517 174.700 0.045 0.000 1.109 252 T CA 0.474 62.591 62.100 0.028 0.000 1.119 252 T CB 0.081 68.955 68.868 0.010 0.000 0.900 252 T HN 0.261 nan 8.240 nan 0.000 0.503 253 N N 1.216 119.935 118.700 0.031 0.000 2.711 253 N HA 0.316 5.055 4.740 -0.002 0.000 0.263 253 N C -2.617 172.897 175.510 0.008 0.000 1.667 253 N CA -1.810 51.262 53.050 0.038 0.000 0.785 253 N CB 1.583 40.086 38.487 0.026 0.000 1.231 253 N HN 0.035 nan 8.380 nan 0.000 0.503 254 P HA -0.098 nan 4.420 nan 0.000 0.216 254 P C 1.192 178.315 177.300 -0.295 0.000 1.153 254 P CA 1.548 64.508 63.100 -0.232 0.000 0.858 254 P CB 0.378 31.920 31.700 -0.264 0.000 0.789 255 T N -0.685 113.875 114.554 0.010 0.000 2.708 255 T HA -0.137 4.212 4.350 -0.002 0.000 0.266 255 T C 1.915 176.658 174.700 0.072 0.000 1.037 255 T CA 1.698 63.879 62.100 0.134 0.000 1.146 255 T CB -0.971 68.036 68.868 0.232 0.000 0.865 255 T HN 0.067 nan 8.240 nan 0.000 0.435 256 A N 1.197 124.052 122.820 0.059 0.000 1.930 256 A HA 0.036 4.355 4.320 -0.002 0.000 0.217 256 A C 2.241 179.871 177.584 0.077 0.000 1.175 256 A CA 1.182 53.261 52.037 0.070 0.000 0.627 256 A CB -0.744 18.287 19.000 0.051 0.000 0.815 256 A HN 0.407 nan 8.150 nan 0.000 0.443 257 L N 0.193 121.428 121.223 0.020 0.000 2.017 257 L HA -0.016 4.323 4.340 -0.002 0.000 0.208 257 L C 2.359 179.261 176.870 0.054 0.000 1.073 257 L CA 2.528 57.386 54.840 0.030 0.000 0.745 257 L CB -1.155 40.883 42.059 -0.036 0.000 0.894 257 L HN 0.272 nan 8.230 nan 0.000 0.432 258 G N -0.451 108.331 108.800 -0.031 0.000 2.418 258 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 258 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 258 G C 1.581 176.533 174.900 0.087 0.000 1.158 258 G CA 0.956 46.058 45.100 0.003 0.000 0.771 258 G HN 0.416 nan 8.290 nan 0.000 0.545 259 L N -0.550 120.736 121.223 0.105 0.000 2.017 259 L HA 0.002 4.341 4.340 -0.002 0.000 0.208 259 L C 2.507 179.446 176.870 0.115 0.000 1.073 259 L CA 1.772 56.681 54.840 0.114 0.000 0.745 259 L CB -0.825 41.301 42.059 0.112 0.000 0.894 259 L HN 0.335 nan 8.230 nan 0.000 0.432 260 Y N -1.000 119.327 120.300 0.045 0.000 2.165 260 Y HA -0.295 4.254 4.550 -0.002 0.000 0.286 260 Y C 2.401 178.337 175.900 0.060 0.000 1.155 260 Y CA 2.039 60.167 58.100 0.046 0.000 1.164 260 Y CB -0.105 38.375 38.460 0.034 0.000 0.978 260 Y HN 0.165 nan 8.280 nan 0.000 0.513 261 M N -0.307 119.356 119.600 0.105 0.000 2.086 261 M HA -0.161 4.318 4.480 -0.002 0.000 0.261 261 M C 2.393 178.702 176.300 0.015 0.000 1.067 261 M CA 1.962 57.290 55.300 0.047 0.000 1.116 261 M CB -1.565 31.084 32.600 0.082 0.000 1.348 261 M HN 0.372 nan 8.290 nan 0.000 0.407 262 V N -1.769 118.182 119.914 0.062 0.000 2.427 262 V HA -0.192 3.927 4.120 -0.002 0.000 0.248 262 V C 1.885 178.084 176.094 0.175 0.000 1.051 262 V CA 1.660 64.050 62.300 0.151 0.000 1.048 262 V CB -1.222 30.731 31.823 0.216 0.000 0.666 262 V HN 0.439 nan 8.190 nan 0.000 0.456 263 E N 1.205 121.426 120.200 0.034 0.000 2.077 263 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 263 E C 2.442 178.983 176.600 -0.099 0.000 0.989 263 E CA 1.628 58.009 56.400 -0.033 0.000 0.800 263 E CB -0.270 29.377 29.700 -0.089 0.000 0.746 263 E HN 0.668 nan 8.360 nan 0.000 0.452 264 S N 1.051 116.626 115.700 -0.208 0.000 2.402 264 S HA -0.065 4.404 4.470 -0.002 0.000 0.229 264 S C 1.994 176.591 174.600 -0.005 0.000 1.021 264 S CA 0.669 58.751 58.200 -0.197 0.000 0.974 264 S CB -0.095 62.924 63.200 -0.301 0.000 0.800 264 S HN 0.188 nan 8.310 nan 0.000 0.484 265 L N 1.682 122.982 121.223 0.129 0.000 2.291 265 L HA -0.043 4.296 4.340 -0.002 0.000 0.214 265 L C 1.915 178.950 176.870 0.275 0.000 1.120 265 L CA 0.506 55.539 54.840 0.321 0.000 0.799 265 L CB -0.597 41.650 42.059 0.313 0.000 0.925 265 L HN 0.247 nan 8.230 nan 0.000 0.446 266 N N 1.308 120.087 118.700 0.132 0.000 2.272 266 N HA -0.189 4.550 4.740 -0.002 0.000 0.185 266 N C 1.637 177.085 175.510 -0.104 0.000 1.014 266 N CA 1.238 54.282 53.050 -0.010 0.000 0.870 266 N CB -0.131 38.314 38.487 -0.071 0.000 0.975 266 N HN 0.556 nan 8.380 nan 0.000 0.433 267 K N -0.615 119.636 120.400 -0.247 0.000 2.439 267 K HA -0.056 4.263 4.320 -0.002 0.000 0.197 267 K C 0.875 177.217 176.600 -0.430 0.000 1.041 267 K CA 0.915 56.966 56.287 -0.392 0.000 0.970 267 K CB -0.202 31.969 32.500 -0.548 0.000 0.773 267 K HN 0.265 nan 8.250 nan 0.000 0.479 268 Y N 0.821 121.126 120.300 0.008 0.000 2.497 268 Y HA 0.073 4.621 4.550 -0.002 0.000 0.265 268 Y C 0.039 175.948 175.900 0.015 0.000 1.111 268 Y CA -0.212 57.894 58.100 0.010 0.000 1.288 268 Y CB 0.468 38.935 38.460 0.012 0.000 1.082 268 Y HN 0.106 nan 8.280 nan 0.000 0.536 269 D N 1.107 121.587 120.400 0.134 0.000 2.716 269 D HA -0.183 4.456 4.640 -0.002 0.000 0.239 269 D C -0.427 175.949 176.300 0.127 0.000 1.125 269 D CA 0.334 54.388 54.000 0.090 0.000 0.681 269 D CB -1.077 39.756 40.800 0.055 0.000 1.070 269 D HN 0.247 nan 8.370 nan 0.000 0.432 270 L N -0.346 120.984 121.223 0.179 0.000 2.476 270 L HA 0.362 4.700 4.340 -0.002 0.000 0.255 270 L C 2.237 179.210 176.870 0.171 0.000 1.218 270 L CA 0.108 55.040 54.840 0.153 0.000 0.819 270 L CB 0.202 42.350 42.059 0.149 0.000 1.119 270 L HN 0.090 nan 8.230 nan 0.000 0.485 271 A N 0.809 123.719 122.820 0.150 0.000 1.929 271 A HA -0.018 4.301 4.320 -0.002 0.000 0.216 271 A C 0.237 178.005 177.584 0.307 0.000 1.176 271 A CA 1.530 53.718 52.037 0.251 0.000 0.628 271 A CB -0.231 19.001 19.000 0.385 0.000 0.816 271 A HN 0.756 nan 8.150 nan 0.000 0.444 272 Y N -5.006 115.403 120.300 0.181 0.000 2.774 272 Y HA 0.515 5.064 4.550 -0.002 0.000 0.346 272 Y C -1.187 174.739 175.900 0.044 0.000 1.222 272 Y CA -1.975 56.210 58.100 0.141 0.000 1.088 272 Y CB 0.024 38.475 38.460 -0.015 0.000 1.354 272 Y HN 0.204 nan 8.280 nan 0.000 0.455 273 C N 2.836 122.268 119.300 0.221 0.000 2.369 273 C HA 0.656 5.115 4.460 -0.002 0.000 0.322 273 C C -1.357 173.580 174.990 -0.088 0.000 1.258 273 C CA -0.140 58.807 59.018 -0.119 0.000 1.487 273 C CB 0.006 27.280 27.740 -0.777 0.000 2.165 273 C HN 0.961 nan 8.230 nan 0.000 0.483 274 H N 4.314 123.318 119.070 -0.110 0.000 2.511 274 H HA 0.708 5.263 4.556 -0.002 0.000 0.328 274 H C -1.101 174.042 175.328 -0.307 0.000 1.044 274 H CA -0.235 55.659 56.048 -0.255 0.000 1.212 274 H CB 1.386 31.107 29.762 -0.067 0.000 1.428 274 H HN 0.549 nan 8.280 nan 0.000 0.483 275 V N 6.052 125.871 119.914 -0.157 0.000 2.604 275 V HA 0.270 4.388 4.120 -0.002 0.000 0.305 275 V C -0.076 176.001 176.094 -0.028 0.000 1.043 275 V CA -0.962 61.254 62.300 -0.139 0.000 0.888 275 V CB 2.000 33.739 31.823 -0.141 0.000 0.995 275 V HN 0.506 nan 8.190 nan 0.000 0.429 276 V N 3.569 123.473 119.914 -0.017 0.000 2.546 276 V HA 0.298 4.417 4.120 -0.002 0.000 0.284 276 V C 0.501 176.682 176.094 0.146 0.000 1.050 276 V CA -0.644 61.684 62.300 0.048 0.000 0.981 276 V CB 1.254 33.092 31.823 0.024 0.000 0.990 276 V HN 0.831 nan 8.190 nan 0.000 0.474 277 E N 4.581 124.868 120.200 0.144 0.000 2.404 277 E HA 0.200 4.548 4.350 -0.002 0.000 0.261 277 E C -2.254 174.400 176.600 0.090 0.000 1.074 277 E CA -1.456 55.015 56.400 0.119 0.000 0.917 277 E CB 0.396 30.142 29.700 0.077 0.000 0.965 277 E HN 0.462 nan 8.360 nan 0.000 0.433 278 P HA 0.030 nan 4.420 nan 0.000 0.268 278 P C 0.693 177.987 177.300 -0.009 0.000 1.208 278 P CA 0.017 63.103 63.100 -0.023 0.000 0.777 278 P CB 0.649 32.189 31.700 -0.266 0.000 0.875 279 R N 1.814 122.322 120.500 0.015 0.000 2.062 279 R HA 0.001 4.339 4.340 -0.002 0.000 0.231 279 R C 0.639 176.930 176.300 -0.016 0.000 1.136 279 R CA 1.180 57.288 56.100 0.013 0.000 0.948 279 R CB -0.223 30.095 30.300 0.030 0.000 0.845 279 R HN 0.466 nan 8.270 nan 0.000 0.430 280 M N 2.556 122.136 119.600 -0.033 0.000 2.251 280 M HA 0.064 4.543 4.480 -0.002 0.000 0.346 280 M C -0.357 175.907 176.300 -0.060 0.000 1.499 280 M CA 0.240 55.517 55.300 -0.039 0.000 1.128 280 M CB 1.130 33.706 32.600 -0.040 0.000 1.809 280 M HN -0.149 nan 8.290 nan 0.000 0.464 281 K N 1.779 122.146 120.400 -0.054 0.000 2.185 281 K HA 0.452 4.770 4.320 -0.002 0.000 0.271 281 K C 0.143 176.706 176.600 -0.062 0.000 1.013 281 K CA -0.156 56.089 56.287 -0.071 0.000 0.943 281 K CB 1.241 33.697 32.500 -0.073 0.000 0.998 281 K HN 0.628 nan 8.250 nan 0.000 0.468 291 E N 1.486 121.573 120.200 -0.188 0.000 2.223 291 E HA 0.534 4.883 4.350 -0.002 0.000 0.282 291 E C -0.316 175.981 176.600 -0.506 0.000 1.046 291 E CA -0.462 55.655 56.400 -0.472 0.000 0.857 291 E CB 1.216 30.485 29.700 -0.718 0.000 1.055 291 E HN 0.550 nan 8.360 nan 0.000 0.409 292 S N 3.073 118.539 115.700 -0.390 0.000 2.564 292 S HA 0.332 4.801 4.470 -0.002 0.000 0.274 292 S C 0.127 174.735 174.600 0.014 0.000 1.124 292 S CA -0.716 57.381 58.200 -0.172 0.000 0.869 292 S CB 0.855 64.022 63.200 -0.055 0.000 1.105 292 S HN 0.542 nan 8.310 nan 0.000 0.472 293 L N 3.518 124.800 121.223 0.099 0.000 2.607 293 L HA 0.194 4.532 4.340 -0.002 0.000 0.228 293 L C 1.712 178.669 176.870 0.145 0.000 1.123 293 L CA 0.069 55.063 54.840 0.258 0.000 0.890 293 L CB -0.181 42.100 42.059 0.370 0.000 1.103 293 L HN 0.520 nan 8.230 nan 0.000 0.468 294 V N 0.988 120.943 119.914 0.068 0.000 2.295 294 V HA -0.157 3.962 4.120 -0.002 0.000 0.246 294 V C -0.095 175.983 176.094 -0.027 0.000 1.049 294 V CA 1.984 64.284 62.300 0.000 0.000 1.024 294 V CB -1.381 30.446 31.823 0.006 0.000 0.648 294 V HN 0.355 nan 8.190 nan 0.000 0.447 295 P HA -0.139 nan 4.420 nan 0.000 0.216 295 P C 1.915 179.221 177.300 0.011 0.000 1.150 295 P CA 1.576 64.692 63.100 0.027 0.000 0.837 295 P CB -0.092 31.651 31.700 0.072 0.000 0.786 296 M N -1.815 117.808 119.600 0.038 0.000 2.132 296 M HA -0.119 4.360 4.480 -0.002 0.000 0.263 296 M C 2.400 178.574 176.300 -0.209 0.000 1.065 296 M CA 1.438 56.763 55.300 0.042 0.000 1.122 296 M CB -0.463 32.272 32.600 0.225 0.000 1.365 296 M HN -0.193 nan 8.290 nan 0.000 0.411 297 R N 1.340 121.497 120.500 -0.572 0.000 2.073 297 R HA -0.111 4.228 4.340 -0.002 0.000 0.234 297 R C 1.801 177.882 176.300 -0.365 0.000 1.134 297 R CA 1.727 57.227 56.100 -1.001 0.000 0.952 297 R CB -0.318 29.461 30.300 -0.869 0.000 0.850 297 R HN 0.369 nan 8.270 nan 0.000 0.433 298 K N -0.314 119.966 120.400 -0.200 0.000 2.097 298 K HA -0.069 4.250 4.320 -0.002 0.000 0.206 298 K C 2.009 178.575 176.600 -0.058 0.000 1.049 298 K CA 1.499 57.726 56.287 -0.099 0.000 0.933 298 K CB -0.107 32.358 32.500 -0.059 0.000 0.717 298 K HN 0.189 nan 8.250 nan 0.000 0.442 299 A N 0.380 123.184 122.820 -0.028 0.000 2.016 299 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 299 A C 0.682 178.300 177.584 0.057 0.000 1.162 299 A CA 0.329 52.375 52.037 0.016 0.000 0.662 299 A CB -0.303 18.723 19.000 0.043 0.000 0.812 299 A HN 0.339 nan 8.150 nan 0.000 0.450 300 Y N 0.822 121.086 120.300 -0.061 0.000 2.377 300 Y HA 0.216 4.765 4.550 -0.002 0.000 0.330 300 Y C 0.879 176.778 175.900 -0.002 0.000 1.108 300 Y CA -0.559 57.544 58.100 0.004 0.000 1.308 300 Y CB 0.785 39.304 38.460 0.098 0.000 1.216 300 Y HN -0.027 nan 8.280 nan 0.000 0.518 301 K N 4.237 124.277 120.400 -0.599 0.000 2.393 301 K HA 0.181 4.500 4.320 -0.002 0.000 0.193 301 K C 0.667 176.968 176.600 -0.498 0.000 1.026 301 K CA 0.465 56.494 56.287 -0.431 0.000 1.064 301 K CB 0.387 32.714 32.500 -0.289 0.000 0.833 301 K HN 0.870 nan 8.250 nan 0.000 0.521 302 G N 0.246 108.441 108.800 -1.007 0.000 2.736 302 G HA2 0.183 4.142 3.960 -0.002 0.000 0.229 302 G HA3 0.183 4.142 3.960 -0.002 0.000 0.229 302 G C -0.686 174.308 174.900 0.156 0.000 1.380 302 G CA -0.339 44.549 45.100 -0.353 0.000 1.040 302 G HN -0.041 nan 8.290 nan 0.000 0.568 303 T N 0.669 115.434 114.554 0.353 0.000 2.814 303 T HA 0.328 4.677 4.350 -0.002 0.000 0.297 303 T C -1.215 173.775 174.700 0.483 0.000 0.956 303 T CA 0.407 62.708 62.100 0.335 0.000 1.123 303 T CB 0.467 69.476 68.868 0.235 0.000 0.902 303 T HN 0.214 nan 8.240 nan 0.000 0.528 304 F N 4.529 124.581 119.950 0.171 0.000 2.402 304 F HA 0.551 5.077 4.527 -0.002 0.000 0.355 304 F C -0.483 175.277 175.800 -0.067 0.000 1.123 304 F CA -1.372 56.684 58.000 0.093 0.000 1.021 304 F CB 0.561 39.640 39.000 0.131 0.000 1.160 304 F HN 0.412 nan 8.300 nan 0.000 0.451 305 I N 7.164 127.442 120.570 -0.486 0.000 2.377 305 I HA 0.440 4.609 4.170 -0.002 0.000 0.293 305 I C -0.568 175.200 176.117 -0.581 0.000 0.987 305 I CA -1.087 59.856 61.300 -0.596 0.000 1.185 305 I CB 1.472 38.864 38.000 -1.014 0.000 1.341 305 I HN 0.352 nan 8.210 nan 0.000 0.455 306 V N 2.978 122.654 119.914 -0.396 0.000 2.881 306 V HA 1.032 5.151 4.120 -0.002 0.000 0.316 306 V C -0.257 175.716 176.094 -0.202 0.000 1.070 306 V CA -0.464 61.708 62.300 -0.213 0.000 0.976 306 V CB 1.649 33.443 31.823 -0.048 0.000 1.038 306 V HN 0.892 nan 8.190 nan 0.000 0.446 307 A N 1.185 124.032 122.820 0.045 0.000 2.604 307 A HA 0.985 5.304 4.320 -0.002 0.000 0.295 307 A C -0.022 177.688 177.584 0.210 0.000 1.067 307 A CA -0.311 51.779 52.037 0.089 0.000 0.683 307 A CB 1.395 20.481 19.000 0.143 0.000 1.281 307 A HN 2.806 nan 8.150 nan 0.000 0.407 308 G N -0.303 108.624 108.800 0.212 0.000 2.673 308 G HA2 0.552 4.511 3.960 -0.002 0.000 0.566 308 G HA3 0.552 4.511 3.960 -0.002 0.000 0.566 308 G C 1.098 176.020 174.900 0.038 0.000 1.170 308 G CA 0.846 46.018 45.100 0.120 0.000 1.242 308 G HN 2.844 nan 8.290 nan 0.000 0.568 309 G N -0.169 108.658 108.800 0.045 0.000 2.143 309 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.248 309 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.248 309 G C 0.439 175.303 174.900 -0.060 0.000 0.991 309 G CA 0.804 45.897 45.100 -0.011 0.000 0.689 309 G HN 1.494 nan 8.290 nan 0.000 0.522 310 Y N 1.551 121.865 120.300 0.023 0.000 2.304 310 Y HA 0.486 5.035 4.550 -0.002 0.000 0.327 310 Y C 0.974 177.059 175.900 0.309 0.000 1.209 310 Y CA 0.193 58.331 58.100 0.064 0.000 1.299 310 Y CB 1.000 39.353 38.460 -0.177 0.000 1.249 310 Y HN 0.424 nan 8.280 nan 0.000 0.519 311 D N -0.067 120.570 120.400 0.394 0.000 2.727 311 D HA 0.284 4.923 4.640 -0.002 0.000 0.264 311 D C 0.849 177.175 176.300 0.044 0.000 1.101 311 D CA -0.915 53.251 54.000 0.277 0.000 1.122 311 D CB 0.504 41.379 40.800 0.125 0.000 1.390 311 D HN 0.382 nan 8.370 nan 0.000 0.606 312 R N -0.212 120.071 120.500 -0.361 0.000 2.073 312 R HA -0.180 4.159 4.340 -0.002 0.000 0.234 312 R C 1.874 177.975 176.300 -0.332 0.000 1.134 312 R CA 1.869 57.466 56.100 -0.839 0.000 0.952 312 R CB -0.185 29.644 30.300 -0.785 0.000 0.850 312 R HN 0.674 nan 8.270 nan 0.000 0.433 313 E N 0.174 120.280 120.200 -0.156 0.000 2.023 313 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 313 E C 1.312 177.908 176.600 -0.006 0.000 1.003 313 E CA 1.972 58.330 56.400 -0.070 0.000 0.809 313 E CB -0.078 29.598 29.700 -0.041 0.000 0.755 313 E HN 0.352 nan 8.360 nan 0.000 0.449 314 D N -0.414 120.014 120.400 0.048 0.000 2.218 314 D HA -0.103 4.536 4.640 -0.002 0.000 0.204 314 D C 1.732 178.204 176.300 0.286 0.000 0.976 314 D CA 1.171 55.248 54.000 0.127 0.000 0.853 314 D CB -0.597 40.228 40.800 0.043 0.000 0.939 314 D HN 0.392 nan 8.370 nan 0.000 0.481 315 G N 0.828 109.779 108.800 0.253 0.000 2.404 315 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.215 315 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.215 315 G C 1.663 176.588 174.900 0.042 0.000 1.174 315 G CA 0.347 45.532 45.100 0.143 0.000 0.780 315 G HN 0.167 nan 8.290 nan 0.000 0.537 316 N N 0.393 119.090 118.700 -0.006 0.000 2.104 316 N HA -0.091 4.648 4.740 -0.002 0.000 0.190 316 N C 2.177 177.695 175.510 0.015 0.000 1.024 316 N CA 0.916 53.958 53.050 -0.014 0.000 0.853 316 N CB -0.340 38.121 38.487 -0.043 0.000 1.008 316 N HN 0.346 nan 8.380 nan 0.000 0.424 317 R N 0.808 121.328 120.500 0.033 0.000 2.073 317 R HA -0.045 4.294 4.340 -0.002 0.000 0.234 317 R C 2.099 178.436 176.300 0.061 0.000 1.134 317 R CA 1.452 57.577 56.100 0.041 0.000 0.952 317 R CB -0.233 30.093 30.300 0.043 0.000 0.850 317 R HN 0.174 nan 8.270 nan 0.000 0.433 318 A N 1.002 123.885 122.820 0.105 0.000 1.883 318 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 318 A C 2.195 179.812 177.584 0.055 0.000 1.186 318 A CA 1.436 53.540 52.037 0.112 0.000 0.624 318 A CB -0.606 18.493 19.000 0.166 0.000 0.822 318 A HN 0.345 nan 8.150 nan 0.000 0.444 319 L N -0.695 120.545 121.223 0.028 0.000 2.027 319 L HA -0.155 4.184 4.340 -0.002 0.000 0.206 319 L C 2.491 179.374 176.870 0.021 0.000 1.074 319 L CA 0.767 55.618 54.840 0.018 0.000 0.745 319 L CB -0.473 41.591 42.059 0.009 0.000 0.898 319 L HN 0.293 nan 8.230 nan 0.000 0.433 320 I N 0.420 121.002 120.570 0.020 0.000 2.208 320 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 320 I C 1.967 178.094 176.117 0.016 0.000 1.097 320 I CA 1.711 63.020 61.300 0.016 0.000 1.363 320 I CB -0.690 37.317 38.000 0.012 0.000 1.051 320 I HN 0.385 nan 8.210 nan 0.000 0.413 321 E N 0.109 120.322 120.200 0.023 0.000 2.416 321 E HA -0.099 4.250 4.350 -0.002 0.000 0.189 321 E C 0.061 176.672 176.600 0.019 0.000 1.091 321 E CA 0.039 56.451 56.400 0.020 0.000 0.889 321 E CB -0.097 29.618 29.700 0.025 0.000 1.015 321 E HN 0.268 nan 8.360 nan 0.000 0.479 322 D N 0.727 121.139 120.400 0.020 0.000 2.911 322 D HA -0.229 4.410 4.640 -0.002 0.000 0.227 322 D C 0.543 176.853 176.300 0.016 0.000 1.164 322 D CA 0.736 54.745 54.000 0.015 0.000 0.782 322 D CB -0.703 40.098 40.800 0.002 0.000 1.094 322 D HN 0.252 nan 8.370 nan 0.000 0.425 323 R N -0.699 119.827 120.500 0.043 0.000 2.276 323 R HA 0.486 4.825 4.340 -0.002 0.000 0.196 323 R C 0.816 177.198 176.300 0.138 0.000 0.961 323 R CA 1.044 57.184 56.100 0.066 0.000 1.024 323 R CB 0.599 30.960 30.300 0.102 0.000 0.940 323 R HN 0.243 nan 8.270 nan 0.000 0.480 324 A N -0.317 122.580 122.820 0.128 0.000 2.567 324 A HA 0.245 4.564 4.320 -0.002 0.000 0.291 324 A C -1.120 176.521 177.584 0.096 0.000 1.048 324 A CA -0.850 51.308 52.037 0.202 0.000 0.661 324 A CB 0.944 20.029 19.000 0.142 0.000 1.288 324 A HN -0.019 nan 8.150 nan 0.000 0.424 325 D N -0.385 120.071 120.400 0.093 0.000 2.380 325 D HA 0.268 4.907 4.640 -0.002 0.000 0.212 325 D C 0.003 176.284 176.300 -0.031 0.000 1.021 325 D CA 1.026 55.048 54.000 0.038 0.000 0.884 325 D CB 0.535 41.374 40.800 0.065 0.000 1.001 325 D HN 0.398 nan 8.370 nan 0.000 0.506 326 L N 0.683 121.847 121.223 -0.097 0.000 2.409 326 L HA 0.444 4.783 4.340 -0.002 0.000 0.262 326 L C -1.022 175.687 176.870 -0.268 0.000 0.992 326 L CA -0.909 53.824 54.840 -0.178 0.000 0.817 326 L CB 3.323 45.221 42.059 -0.269 0.000 1.350 326 L HN -0.374 nan 8.230 nan 0.000 0.411 327 V N 1.585 121.346 119.914 -0.256 0.000 2.444 327 V HA 0.676 4.795 4.120 -0.002 0.000 0.294 327 V C 0.091 175.954 176.094 -0.385 0.000 1.022 327 V CA -0.570 61.458 62.300 -0.454 0.000 0.850 327 V CB 1.597 33.107 31.823 -0.522 0.000 0.992 327 V HN 0.824 nan 8.190 nan 0.000 0.426 328 A N 4.741 127.288 122.820 -0.456 0.000 2.301 328 A HA 0.828 5.147 4.320 -0.002 0.000 0.312 328 A C -1.252 176.148 177.584 -0.307 0.000 1.182 328 A CA -0.277 51.620 52.037 -0.233 0.000 0.826 328 A CB 0.433 19.337 19.000 -0.159 0.000 1.134 328 A HN 0.733 nan 8.150 nan 0.000 0.501 329 Y N 0.995 121.380 120.300 0.142 0.000 2.364 329 Y HA 0.523 5.072 4.550 -0.002 0.000 0.340 329 Y C 1.194 177.188 175.900 0.156 0.000 0.975 329 Y CA 0.347 58.547 58.100 0.166 0.000 1.089 329 Y CB 2.508 41.063 38.460 0.159 0.000 1.192 329 Y HN 0.773 nan 8.280 nan 0.000 0.454 330 G N 1.993 110.893 108.800 0.167 0.000 2.598 330 G HA2 0.025 3.983 3.960 -0.002 0.000 0.225 330 G HA3 0.025 3.983 3.960 -0.002 0.000 0.225 330 G C 1.255 176.086 174.900 -0.115 0.000 1.631 330 G CA -0.197 44.904 45.100 0.001 0.000 0.821 330 G HN 0.585 nan 8.290 nan 0.000 0.610 331 R N 0.046 120.380 120.500 -0.277 0.000 2.103 331 R HA 0.018 4.357 4.340 -0.002 0.000 0.242 331 R C 2.614 178.730 176.300 -0.306 0.000 1.142 331 R CA 1.160 56.901 56.100 -0.597 0.000 0.960 331 R CB -0.552 29.105 30.300 -1.071 0.000 0.858 331 R HN 0.271 nan 8.270 nan 0.000 0.439 332 L N -0.839 120.388 121.223 0.007 0.000 2.201 332 L HA -0.134 4.204 4.340 -0.002 0.000 0.212 332 L C 2.001 178.813 176.870 -0.098 0.000 1.105 332 L CA 0.652 55.540 54.840 0.079 0.000 0.775 332 L CB -0.222 41.884 42.059 0.079 0.000 0.913 332 L HN 0.122 nan 8.230 nan 0.000 0.440 333 F N 0.120 119.971 119.950 -0.166 0.000 2.367 333 F HA -0.041 4.485 4.527 -0.002 0.000 0.298 333 F C 2.194 177.822 175.800 -0.286 0.000 1.094 333 F CA 0.651 58.514 58.000 -0.228 0.000 1.409 333 F CB -0.143 38.773 39.000 -0.139 0.000 1.064 333 F HN -0.074 nan 8.300 nan 0.000 0.528 334 I N -0.627 119.885 120.570 -0.097 0.000 2.226 334 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 334 I C 2.281 178.069 176.117 -0.549 0.000 1.100 334 I CA 1.798 62.960 61.300 -0.229 0.000 1.374 334 I CB -0.484 37.311 38.000 -0.342 0.000 1.057 334 I HN 0.124 nan 8.210 nan 0.000 0.413 335 S N -0.859 114.451 115.700 -0.650 0.000 2.548 335 S HA 0.128 4.597 4.470 -0.002 0.000 0.215 335 S C 0.605 174.885 174.600 -0.535 0.000 0.976 335 S CA -0.237 57.270 58.200 -1.156 0.000 0.908 335 S CB -0.110 62.736 63.200 -0.590 0.000 0.781 335 S HN 0.333 nan 8.310 nan 0.000 0.519 336 N N 2.328 120.809 118.700 -0.365 0.000 2.623 336 N HA 0.277 5.016 4.740 -0.002 0.000 0.256 336 N C -2.687 172.620 175.510 -0.339 0.000 1.045 336 N CA -1.302 51.541 53.050 -0.345 0.000 0.863 336 N CB 2.124 40.376 38.487 -0.391 0.000 1.182 336 N HN 0.079 nan 8.380 nan 0.000 0.523 337 P HA -0.125 nan 4.420 nan 0.000 0.216 337 P C 0.228 177.368 177.300 -0.268 0.000 1.150 337 P CA 1.452 64.288 63.100 -0.439 0.000 0.837 337 P CB 0.133 31.219 31.700 -1.024 0.000 0.786 338 D N -0.874 119.297 120.400 -0.381 0.000 2.889 338 D HA 0.032 4.671 4.640 -0.002 0.000 0.243 338 D C 1.436 177.513 176.300 -0.372 0.000 1.270 338 D CA -0.434 53.459 54.000 -0.179 0.000 0.838 338 D CB -1.025 39.794 40.800 0.032 0.000 1.040 338 D HN 0.080 nan 8.370 nan 0.000 0.480 339 L N 0.019 120.862 121.223 -0.634 0.000 2.013 339 L HA -0.133 4.206 4.340 -0.002 0.000 0.212 339 L C -0.659 175.604 176.870 -1.012 0.000 1.073 339 L CA 1.965 56.165 54.840 -1.067 0.000 0.753 339 L CB -0.959 40.052 42.059 -1.748 0.000 0.890 339 L HN 0.110 nan 8.230 nan 0.000 0.432 340 P HA -0.201 nan 4.420 nan 0.000 0.215 340 P C 1.340 178.430 177.300 -0.350 0.000 1.157 340 P CA 1.349 64.135 63.100 -0.522 0.000 0.868 340 P CB 0.034 31.407 31.700 -0.544 0.000 0.788 341 K N 0.056 120.292 120.400 -0.274 0.000 2.063 341 K HA -0.122 4.197 4.320 -0.002 0.000 0.208 341 K C 2.152 178.665 176.600 -0.145 0.000 1.048 341 K CA 1.538 57.730 56.287 -0.159 0.000 0.928 341 K CB -0.506 31.940 32.500 -0.090 0.000 0.713 341 K HN -0.081 nan 8.250 nan 0.000 0.442 342 R N -0.958 119.407 120.500 -0.225 0.000 2.081 342 R HA -0.103 4.236 4.340 -0.002 0.000 0.235 342 R C 2.227 178.500 176.300 -0.044 0.000 1.131 342 R CA 1.513 57.509 56.100 -0.174 0.000 0.960 342 R CB -0.436 29.697 30.300 -0.278 0.000 0.856 342 R HN 0.161 nan 8.270 nan 0.000 0.436 343 F N 1.305 121.126 119.950 -0.215 0.000 2.134 343 F HA -0.164 4.361 4.527 -0.002 0.000 0.299 343 F C 2.459 178.178 175.800 -0.134 0.000 1.097 343 F CA 1.097 58.982 58.000 -0.191 0.000 1.264 343 F CB -0.974 37.876 39.000 -0.250 0.000 1.001 343 F HN 0.159 nan 8.300 nan 0.000 0.479 344 E N 0.458 120.695 120.200 0.061 0.000 2.097 344 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 344 E C 1.861 178.464 176.600 0.005 0.000 1.000 344 E CA 1.406 57.811 56.400 0.008 0.000 0.804 344 E CB -0.248 29.431 29.700 -0.036 0.000 0.740 344 E HN 0.410 nan 8.360 nan 0.000 0.454 345 L N 0.248 121.471 121.223 -0.001 0.000 2.592 345 L HA 0.115 4.453 4.340 -0.002 0.000 0.227 345 L C 0.650 177.523 176.870 0.006 0.000 1.127 345 L CA -0.085 54.753 54.840 -0.003 0.000 0.884 345 L CB -0.194 41.858 42.059 -0.012 0.000 1.065 345 L HN 0.179 nan 8.230 nan 0.000 0.457 346 N N 1.028 119.743 118.700 0.024 0.000 2.738 346 N HA -0.184 4.555 4.740 -0.002 0.000 0.249 346 N C -0.127 175.394 175.510 0.019 0.000 1.047 346 N CA 0.688 53.755 53.050 0.029 0.000 0.707 346 N CB -0.574 37.917 38.487 0.007 0.000 0.937 346 N HN 0.449 nan 8.380 nan 0.000 0.545 347 A N 0.072 122.899 122.820 0.013 0.000 2.271 347 A HA 0.725 5.044 4.320 -0.002 0.000 0.288 347 A C -1.873 175.708 177.584 -0.004 0.000 1.094 347 A CA -0.941 51.093 52.037 -0.005 0.000 0.828 347 A CB 0.285 19.272 19.000 -0.022 0.000 1.091 347 A HN 0.304 nan 8.150 nan 0.000 0.493 348 P HA 0.394 nan 4.420 nan 0.000 0.272 348 P C -1.057 176.223 177.300 -0.033 0.000 1.230 348 P CA -0.001 63.091 63.100 -0.013 0.000 0.788 348 P CB 0.360 32.052 31.700 -0.013 0.000 0.949 349 L N 1.779 122.981 121.223 -0.034 0.000 2.334 349 L HA 0.417 4.755 4.340 -0.002 0.000 0.276 349 L C 0.348 177.185 176.870 -0.054 0.000 1.014 349 L CA -1.044 53.758 54.840 -0.064 0.000 0.815 349 L CB 1.148 43.177 42.059 -0.050 0.000 1.268 349 L HN 0.265 nan 8.230 nan 0.000 0.428 350 N N 2.310 120.973 118.700 -0.062 0.000 2.513 350 N HA 0.130 4.869 4.740 -0.002 0.000 0.268 350 N C -0.329 175.165 175.510 -0.027 0.000 1.180 350 N CA -0.313 52.728 53.050 -0.014 0.000 0.948 350 N CB 0.841 39.347 38.487 0.031 0.000 1.083 350 N HN 0.349 nan 8.380 nan 0.000 0.455 351 K N 1.761 122.147 120.400 -0.023 0.000 2.219 351 K HA 0.120 4.439 4.320 -0.002 0.000 0.258 351 K C -0.093 176.515 176.600 0.013 0.000 1.008 351 K CA -0.117 56.096 56.287 -0.124 0.000 0.928 351 K CB 0.196 32.625 32.500 -0.118 0.000 0.983 351 K HN 0.485 nan 8.250 nan 0.000 0.484 352 Y N -1.170 119.196 120.300 0.109 0.000 2.387 352 Y HA 0.429 4.978 4.550 -0.002 0.000 0.330 352 Y C 0.034 176.053 175.900 0.197 0.000 1.133 352 Y CA -1.663 56.552 58.100 0.192 0.000 1.152 352 Y CB 0.650 39.241 38.460 0.218 0.000 1.215 352 Y HN 0.409 nan 8.280 nan 0.000 0.466 353 N N 2.560 121.542 118.700 0.470 0.000 2.546 353 N HA 0.170 4.909 4.740 -0.002 0.000 0.238 353 N C 0.771 176.108 175.510 -0.289 0.000 0.984 353 N CA -0.870 52.260 53.050 0.133 0.000 0.935 353 N CB 0.642 39.211 38.487 0.136 0.000 1.122 353 N HN 0.871 nan 8.380 nan 0.000 0.510 354 R N 1.887 121.995 120.500 -0.654 0.000 2.159 354 R HA -0.076 4.263 4.340 -0.002 0.000 0.237 354 R C -0.118 175.749 176.300 -0.721 0.000 1.131 354 R CA 1.067 56.276 56.100 -1.484 0.000 0.982 354 R CB -0.108 29.764 30.300 -0.713 0.000 0.868 354 R HN 0.337 nan 8.270 nan 0.000 0.453 355 D N 1.284 121.505 120.400 -0.298 0.000 2.310 355 D HA -0.081 4.557 4.640 -0.002 0.000 0.212 355 D C 1.054 177.336 176.300 -0.030 0.000 0.965 355 D CA 1.779 55.717 54.000 -0.103 0.000 0.879 355 D CB 0.182 40.955 40.800 -0.046 0.000 0.921 355 D HN 0.555 nan 8.370 nan 0.000 0.510 356 T N -2.930 111.608 114.554 -0.027 0.000 3.182 356 T HA 0.119 4.468 4.350 -0.002 0.000 0.277 356 T C 1.367 176.187 174.700 0.200 0.000 1.013 356 T CA -0.472 61.681 62.100 0.089 0.000 0.900 356 T CB -0.257 68.666 68.868 0.091 0.000 1.098 356 T HN -0.205 nan 8.240 nan 0.000 0.543 357 F N 1.742 121.654 119.950 -0.063 0.000 2.134 357 F HA 0.145 4.671 4.527 -0.002 0.000 0.299 357 F C 1.198 176.752 175.800 -0.410 0.000 1.097 357 F CA 0.264 58.073 58.000 -0.319 0.000 1.264 357 F CB -0.647 37.969 39.000 -0.640 0.000 1.001 357 F HN 0.323 nan 8.300 nan 0.000 0.479 358 Y N -0.601 119.844 120.300 0.243 0.000 2.584 358 Y HA 0.182 4.731 4.550 -0.002 0.000 0.254 358 Y C 1.162 177.117 175.900 0.092 0.000 1.177 358 Y CA -0.754 57.427 58.100 0.135 0.000 1.216 358 Y CB -0.994 37.550 38.460 0.140 0.000 1.172 358 Y HN -0.182 nan 8.280 nan 0.000 0.529 359 T N -1.904 112.762 114.554 0.186 0.000 2.766 359 T HA 0.117 4.466 4.350 -0.002 0.000 0.295 359 T C 1.270 176.013 174.700 0.072 0.000 1.024 359 T CA 0.042 62.214 62.100 0.120 0.000 1.018 359 T CB 1.428 70.346 68.868 0.083 0.000 1.002 359 T HN 0.266 nan 8.240 nan 0.000 0.532 360 S N -1.706 114.035 115.700 0.069 0.000 2.577 360 S HA 0.149 4.617 4.470 -0.002 0.000 0.219 360 S C 0.031 174.660 174.600 0.048 0.000 0.962 360 S CA -0.543 57.712 58.200 0.090 0.000 0.921 360 S CB -0.540 62.749 63.200 0.148 0.000 0.789 360 S HN 0.806 nan 8.310 nan 0.000 0.497 361 D N 2.648 123.036 120.400 -0.019 0.000 2.424 361 D HA 0.254 4.893 4.640 -0.002 0.000 0.244 361 D C -1.663 174.539 176.300 -0.163 0.000 1.134 361 D CA -1.776 52.192 54.000 -0.053 0.000 0.881 361 D CB 1.162 41.943 40.800 -0.031 0.000 1.191 361 D HN -0.008 nan 8.370 nan 0.000 0.445 362 P HA -0.040 nan 4.420 nan 0.000 0.222 362 P C 0.400 177.633 177.300 -0.111 0.000 1.147 362 P CA 1.101 63.896 63.100 -0.507 0.000 0.790 362 P CB 0.287 31.823 31.700 -0.273 0.000 0.780 363 I N -3.241 117.326 120.570 -0.005 0.000 3.650 363 I HA 0.023 4.192 4.170 -0.002 0.000 0.261 363 I C 0.148 176.313 176.117 0.081 0.000 1.154 363 I CA 0.047 61.398 61.300 0.086 0.000 1.418 363 I CB -0.099 37.931 38.000 0.051 0.000 1.539 363 I HN -0.460 nan 8.210 nan 0.000 0.449 364 V N 3.337 123.265 119.914 0.022 0.000 2.475 364 V HA 0.122 4.241 4.120 -0.002 0.000 0.292 364 V C 1.312 177.417 176.094 0.018 0.000 1.003 364 V CA 1.293 63.588 62.300 -0.008 0.000 1.120 364 V CB -0.506 31.306 31.823 -0.019 0.000 0.937 364 V HN 0.791 nan 8.190 nan 0.000 0.476 365 G N 3.580 112.347 108.800 -0.055 0.000 2.162 365 G HA2 -0.353 3.605 3.960 -0.002 0.000 0.260 365 G HA3 -0.353 3.605 3.960 -0.002 0.000 0.260 365 G C 0.299 175.381 174.900 0.304 0.000 0.976 365 G CA 0.834 45.945 45.100 0.017 0.000 0.655 365 G HN 0.859 nan 8.290 nan 0.000 0.533 366 Y N 0.318 120.662 120.300 0.072 0.000 2.817 366 Y HA 0.270 4.819 4.550 -0.002 0.000 0.257 366 Y C 2.470 178.507 175.900 0.228 0.000 1.055 366 Y CA 2.120 60.286 58.100 0.110 0.000 1.319 366 Y CB 0.280 38.730 38.460 -0.017 0.000 1.481 366 Y HN 0.472 nan 8.280 nan 0.000 0.471 367 T N -2.352 112.284 114.554 0.137 0.000 3.145 367 T HA 0.159 4.508 4.350 -0.002 0.000 0.281 367 T C 0.162 174.906 174.700 0.073 0.000 1.003 367 T CA 0.290 62.423 62.100 0.056 0.000 0.901 367 T CB -0.125 68.777 68.868 0.056 0.000 1.112 367 T HN 0.360 nan 8.240 nan 0.000 0.535 368 D N -0.049 120.371 120.400 0.035 0.000 2.388 368 D HA 0.069 4.708 4.640 -0.002 0.000 0.221 368 D C -0.483 175.775 176.300 -0.070 0.000 1.133 368 D CA -0.613 53.372 54.000 -0.025 0.000 0.831 368 D CB -0.603 40.157 40.800 -0.066 0.000 0.962 368 D HN 0.395 nan 8.370 nan 0.000 0.502 369 Y N 2.261 122.551 120.300 -0.017 0.000 2.359 369 Y HA 0.293 4.841 4.550 -0.002 0.000 0.334 369 Y C -1.689 174.149 175.900 -0.104 0.000 1.058 369 Y CA -2.064 56.006 58.100 -0.050 0.000 1.244 369 Y CB 0.804 39.224 38.460 -0.066 0.000 1.187 369 Y HN -0.056 nan 8.280 nan 0.000 0.510 370 P HA 0.085 nan 4.420 nan 0.000 0.274 370 P C -0.778 176.506 177.300 -0.027 0.000 1.231 370 P CA -0.053 63.085 63.100 0.064 0.000 0.790 370 P CB 0.889 32.636 31.700 0.078 0.000 0.951 371 F N 0.363 120.317 119.950 0.008 0.000 2.375 371 F HA 0.222 4.748 4.527 -0.002 0.000 0.313 371 F C 1.394 177.181 175.800 -0.022 0.000 1.176 371 F CA -0.507 57.482 58.000 -0.019 0.000 1.142 371 F CB 0.090 39.076 39.000 -0.024 0.000 1.275 371 F HN 0.107 nan 8.300 nan 0.000 0.544 372 L N 1.664 122.984 121.223 0.161 0.000 2.559 372 L HA 0.106 4.444 4.340 -0.002 0.000 0.282 372 L C 0.808 177.725 176.870 0.078 0.000 1.232 372 L CA -0.124 54.760 54.840 0.074 0.000 0.885 372 L CB -0.158 41.925 42.059 0.041 0.000 1.131 372 L HN 0.787 nan 8.230 nan 0.000 0.498 373 E N 3.015 123.244 120.200 0.048 0.000 2.467 373 E HA 0.409 4.758 4.350 -0.002 0.000 0.264 373 E C 0.628 177.242 176.600 0.024 0.000 1.020 373 E CA 0.502 56.924 56.400 0.037 0.000 0.945 373 E CB -0.265 29.449 29.700 0.023 0.000 0.942 373 E HN 1.024 nan 8.360 nan 0.000 0.449 374 T N 0.000 114.564 114.554 0.016 0.000 3.816 374 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 374 T CA 0.000 62.102 62.100 0.003 0.000 1.349 374 T CB 0.000 68.869 68.868 0.002 0.000 0.612 374 T HN 0.000 nan 8.240 nan 0.000 0.658