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 2h47_1_D DATA FIRST_RESID 29 DATA SEQUENCE PREVLTGGHS VSAPQENRIY VMDSVFMHLT ESRVHVYDYT NGKFLGMVPT DATA SEQUENCE AFNGHVQVSN DGKKIYTMTT YHERITRGKR SDVVEVWDAD KLTFEKEISL DATA SEQUENCE PPKRVQGLNY DGLFRQTTDG KFIVLQNASP ATSIGIVDVA KGDYVEDVTA DATA SEQUENCE AAGcWSVIPQ PNRPRSFMTI cGDGGLLTIN LGEDGKVASQ SRSKQMFSVK DATA SEQUENCE DDPIFIAPAL DKDKAHFVSY YGNVYSADFS GDEVKVDGPW SLLNDEDKAK DATA SEQUENCE NWVPGGYNLV GLHRASGRMY VFMHPDGKEG THKFPAAEIW VMDTKTKQRV DATA SEQUENCE ARIPGRDALS MTIDQQRNLM LTLDGGNVNV YDISQPEPKL LRTIEGAAEA DATA SEQUENCE SLQVQFHPVG G 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.304 177.300 0.007 0.000 1.155 29 P CA 0.000 63.104 63.100 0.007 0.000 0.800 29 P CB 0.000 31.704 31.700 0.007 0.000 0.726 30 R N 0.383 120.887 120.500 0.007 0.000 2.282 30 R HA 0.230 4.570 4.340 0.000 0.000 0.195 30 R C 0.214 176.519 176.300 0.008 0.000 0.909 30 R CA 0.437 56.541 56.100 0.006 0.000 1.039 30 R CB 1.090 31.393 30.300 0.005 0.000 1.015 30 R HN 0.464 nan 8.270 nan 0.000 0.513 31 E N -0.210 119.996 120.200 0.010 0.000 2.429 31 E HA 0.412 4.762 4.350 0.000 0.000 0.276 31 E C -1.502 175.109 176.600 0.017 0.000 0.953 31 E CA -0.872 55.536 56.400 0.013 0.000 0.787 31 E CB 3.256 32.963 29.700 0.011 0.000 1.307 31 E HN -0.243 nan 8.360 nan 0.000 0.458 32 V N 2.271 122.199 119.914 0.024 0.000 2.488 32 V HA 0.156 4.276 4.120 0.000 0.000 0.293 32 V C -0.787 175.332 176.094 0.043 0.000 1.027 32 V CA -0.748 61.570 62.300 0.029 0.000 0.862 32 V CB 1.462 33.302 31.823 0.028 0.000 1.008 32 V HN 0.533 nan 8.190 nan 0.000 0.428 33 L N 6.359 127.606 121.223 0.040 0.000 2.499 33 L HA 0.533 4.873 4.340 0.000 0.000 0.273 33 L C 0.520 177.430 176.870 0.068 0.000 1.195 33 L CA 1.295 56.167 54.840 0.053 0.000 0.882 33 L CB 0.725 42.809 42.059 0.042 0.000 1.133 33 L HN 0.929 nan 8.230 nan 0.000 0.483 34 T N 1.917 116.541 114.554 0.115 0.000 2.896 34 T HA 0.928 5.278 4.350 0.000 0.000 0.297 34 T C -0.097 174.672 174.700 0.115 0.000 1.108 34 T CA -0.262 61.904 62.100 0.109 0.000 1.004 34 T CB 1.546 70.508 68.868 0.157 0.000 1.159 34 T HN 0.834 nan 8.240 nan 0.000 0.499 35 G N -1.429 107.334 108.800 -0.062 0.000 3.251 35 G HA2 0.621 4.581 3.960 0.000 0.000 0.248 35 G HA3 0.621 4.581 3.960 0.000 0.000 0.248 35 G C 0.770 175.455 174.900 -0.359 0.000 1.320 35 G CA -0.431 44.616 45.100 -0.088 0.000 0.982 35 G HN 1.962 nan 8.290 nan 0.000 0.575 36 G N -1.471 107.220 108.800 -0.182 0.000 2.184 36 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 36 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 36 G C 0.496 175.288 174.900 -0.179 0.000 0.975 36 G CA 0.724 45.720 45.100 -0.174 0.000 0.642 36 G HN 0.807 nan 8.290 nan 0.000 0.536 37 H N 0.575 119.666 119.070 0.034 0.000 2.671 37 H HA 0.542 5.098 4.556 -0.000 0.000 0.372 37 H C 0.570 175.919 175.328 0.034 0.000 1.227 37 H CA 0.796 56.861 56.048 0.029 0.000 1.426 37 H CB 1.074 30.851 29.762 0.025 0.000 1.480 37 H HN 0.247 nan 8.280 nan 0.000 0.611 38 S N 0.177 115.982 115.700 0.174 0.000 2.681 38 S HA 0.224 4.694 4.470 0.000 0.000 0.299 38 S C -0.002 174.640 174.600 0.070 0.000 1.113 38 S CA -0.944 57.316 58.200 0.100 0.000 1.013 38 S CB 1.732 64.975 63.200 0.072 0.000 1.076 38 S HN 0.315 nan 8.310 nan 0.000 0.534 39 V N 3.408 123.347 119.914 0.042 0.000 2.557 39 V HA -0.031 4.089 4.120 0.000 0.000 0.301 39 V C 1.757 177.840 176.094 -0.018 0.000 1.026 39 V CA 0.637 62.937 62.300 0.000 0.000 1.137 39 V CB 0.168 31.983 31.823 -0.014 0.000 0.917 39 V HN 1.151 nan 8.190 nan 0.000 0.484 40 S N 4.915 120.594 115.700 -0.035 0.000 2.365 40 S HA -0.123 4.347 4.470 0.000 0.000 0.221 40 S C 1.113 175.685 174.600 -0.048 0.000 1.037 40 S CA 0.844 59.019 58.200 -0.043 0.000 1.060 40 S CB -0.280 62.889 63.200 -0.052 0.000 0.974 40 S HN 1.253 nan 8.310 nan 0.000 0.427 41 A N 3.730 126.511 122.820 -0.065 0.000 2.351 41 A HA 0.597 4.917 4.320 0.000 0.000 0.257 41 A C -2.105 175.436 177.584 -0.072 0.000 1.087 41 A CA -1.728 50.266 52.037 -0.071 0.000 0.798 41 A CB -0.170 18.776 19.000 -0.089 0.000 1.033 41 A HN 0.508 nan 8.150 nan 0.000 0.488 42 P HA 0.066 nan 4.420 nan 0.000 0.271 42 P C 0.187 177.418 177.300 -0.114 0.000 1.218 42 P CA -0.015 63.040 63.100 -0.074 0.000 0.780 42 P CB 0.707 32.376 31.700 -0.051 0.000 0.901 43 Q N 1.765 121.452 119.800 -0.189 0.000 2.103 43 Q HA -0.260 4.080 4.340 0.000 0.000 0.213 43 Q C 1.810 177.671 176.000 -0.233 0.000 1.008 43 Q CA 2.505 58.049 55.803 -0.433 0.000 0.879 43 Q CB -0.504 27.831 28.738 -0.671 0.000 0.946 43 Q HN 0.658 nan 8.270 nan 0.000 0.413 44 E N 0.227 120.387 120.200 -0.067 0.000 2.448 44 E HA -0.198 4.152 4.350 0.000 0.000 0.203 44 E C 0.848 177.558 176.600 0.184 0.000 1.046 44 E CA 1.225 57.679 56.400 0.090 0.000 0.871 44 E CB -0.174 29.570 29.700 0.074 0.000 0.790 44 E HN 0.324 nan 8.360 nan 0.000 0.545 45 N N 0.094 118.839 118.700 0.074 0.000 2.282 45 N HA 0.085 4.825 4.740 0.000 0.000 0.185 45 N C -0.431 175.142 175.510 0.105 0.000 1.099 45 N CA -0.014 53.046 53.050 0.016 0.000 0.878 45 N CB 0.511 38.918 38.487 -0.133 0.000 0.993 45 N HN 0.077 nan 8.380 nan 0.000 0.481 46 R N 0.931 121.480 120.500 0.083 0.000 2.410 46 R HA 0.494 4.834 4.340 0.000 0.000 0.288 46 R C 0.011 176.299 176.300 -0.021 0.000 1.051 46 R CA -0.336 55.744 56.100 -0.034 0.000 1.021 46 R CB 1.135 31.346 30.300 -0.147 0.000 1.032 46 R HN 0.139 nan 8.270 nan 0.000 0.481 47 I N -1.598 118.820 120.570 -0.253 0.000 2.934 47 I HA 0.487 4.657 4.170 0.000 0.000 0.306 47 I C -1.309 174.499 176.117 -0.515 0.000 1.110 47 I CA -1.390 59.733 61.300 -0.296 0.000 1.019 47 I CB 1.908 39.711 38.000 -0.329 0.000 1.227 47 I HN 0.412 nan 8.210 nan 0.000 0.434 48 Y N 3.425 123.723 120.300 -0.004 0.000 2.326 48 Y HA 0.581 5.131 4.550 -0.000 0.000 0.331 48 Y C -0.344 175.560 175.900 0.006 0.000 0.962 48 Y CA -0.973 57.139 58.100 0.019 0.000 1.167 48 Y CB 1.995 40.458 38.460 0.004 0.000 1.148 48 Y HN 0.279 nan 8.280 nan 0.000 0.463 49 V N 5.274 125.274 119.914 0.143 0.000 2.364 49 V HA 0.207 4.327 4.120 0.000 0.000 0.272 49 V C 0.016 176.144 176.094 0.057 0.000 1.036 49 V CA -0.700 61.656 62.300 0.093 0.000 0.880 49 V CB 1.120 33.021 31.823 0.130 0.000 0.991 49 V HN 0.712 nan 8.190 nan 0.000 0.460 50 M N 4.971 124.565 119.600 -0.010 0.000 2.201 50 M HA 0.324 4.804 4.480 0.000 0.000 0.345 50 M C -0.339 175.893 176.300 -0.114 0.000 1.352 50 M CA -0.146 55.106 55.300 -0.079 0.000 1.218 50 M CB 0.015 32.551 32.600 -0.107 0.000 1.512 50 M HN 0.574 nan 8.290 nan 0.000 0.447 51 D N 2.020 122.322 120.400 -0.163 0.000 2.339 51 D HA 0.152 4.792 4.640 0.000 0.000 0.241 51 D C 0.760 176.981 176.300 -0.131 0.000 1.183 51 D CA 0.171 54.084 54.000 -0.145 0.000 0.859 51 D CB 1.056 41.713 40.800 -0.239 0.000 1.067 51 D HN 0.726 nan 8.370 nan 0.000 0.484 52 S N 1.967 117.609 115.700 -0.097 0.000 2.496 52 S HA -0.061 4.409 4.470 0.000 0.000 0.224 52 S C 0.918 175.505 174.600 -0.022 0.000 0.996 52 S CA 0.069 58.221 58.200 -0.079 0.000 0.927 52 S CB -0.262 62.895 63.200 -0.071 0.000 0.774 52 S HN 0.426 nan 8.310 nan 0.000 0.524 53 V N 2.297 122.217 119.914 0.009 0.000 5.726 53 V HA -0.243 3.877 4.120 0.000 0.000 0.260 53 V C 0.915 177.046 176.094 0.063 0.000 0.657 53 V CA 0.913 63.245 62.300 0.054 0.000 0.584 53 V CB -2.966 28.897 31.823 0.068 0.000 0.241 53 V HN 0.594 nan 8.190 nan 0.000 0.652 54 F N 1.409 121.305 119.950 -0.090 0.000 2.063 54 F HA -0.284 4.243 4.527 0.000 0.000 0.298 54 F C 2.161 177.887 175.800 -0.123 0.000 1.105 54 F CA 2.793 60.731 58.000 -0.102 0.000 1.215 54 F CB -0.020 38.917 39.000 -0.105 0.000 0.972 54 F HN 0.368 nan 8.300 nan 0.000 0.483 55 M N -0.961 118.577 119.600 -0.103 0.000 2.260 55 M HA -0.203 4.277 4.480 0.000 0.000 0.261 55 M C 0.415 176.253 176.300 -0.770 0.000 1.066 55 M CA 1.703 56.753 55.300 -0.417 0.000 1.082 55 M CB -1.266 31.093 32.600 -0.401 0.000 1.388 55 M HN 0.212 nan 8.290 nan 0.000 0.419 56 H N -0.958 118.084 119.070 -0.047 0.000 2.712 56 H HA 0.202 4.758 4.556 0.000 0.000 0.226 56 H C 0.849 176.165 175.328 -0.020 0.000 1.422 56 H CA -0.520 55.510 56.048 -0.030 0.000 1.270 56 H CB -0.024 29.736 29.762 -0.003 0.000 1.891 56 H HN 0.090 nan 8.280 nan 0.000 0.518 57 L N 1.917 123.129 121.223 -0.018 0.000 2.357 57 L HA -0.160 4.180 4.340 0.000 0.000 0.220 57 L C 2.329 179.262 176.870 0.105 0.000 1.123 57 L CA 2.092 56.910 54.840 -0.035 0.000 0.782 57 L CB -0.444 41.509 42.059 -0.177 0.000 0.910 57 L HN 0.460 nan 8.230 nan 0.000 0.442 58 T N -4.523 110.161 114.554 0.216 0.000 3.085 58 T HA -0.096 4.254 4.350 0.000 0.000 0.263 58 T C 1.314 176.087 174.700 0.123 0.000 1.127 58 T CA 0.828 63.073 62.100 0.241 0.000 1.103 58 T CB -0.226 68.741 68.868 0.164 0.000 0.921 58 T HN 0.507 nan 8.240 nan 0.000 0.510 59 E N 1.974 122.229 120.200 0.092 0.000 2.989 59 E HA 0.222 4.572 4.350 0.000 0.000 0.207 59 E C -0.269 176.345 176.600 0.024 0.000 0.989 59 E CA -0.397 56.038 56.400 0.058 0.000 1.186 59 E CB 0.386 30.122 29.700 0.060 0.000 1.141 59 E HN 0.635 nan 8.360 nan 0.000 0.454 60 S N 1.233 116.927 115.700 -0.011 0.000 2.572 60 S HA 0.319 4.789 4.470 0.000 0.000 0.279 60 S C 0.199 174.745 174.600 -0.090 0.000 1.341 60 S CA -0.608 57.554 58.200 -0.062 0.000 1.043 60 S CB 1.277 64.417 63.200 -0.101 0.000 0.887 60 S HN 0.356 nan 8.310 nan 0.000 0.516 61 R N 0.184 120.594 120.500 -0.150 0.000 2.752 61 R HA 0.572 4.912 4.340 0.000 0.000 0.271 61 R C -2.116 174.027 176.300 -0.261 0.000 1.026 61 R CA -0.986 55.004 56.100 -0.183 0.000 0.901 61 R CB 0.506 30.725 30.300 -0.135 0.000 1.243 61 R HN 0.478 nan 8.270 nan 0.000 0.463 62 V N 2.559 122.356 119.914 -0.194 0.000 2.370 62 V HA 0.339 4.459 4.120 0.000 0.000 0.279 62 V C -0.317 175.769 176.094 -0.013 0.000 1.029 62 V CA -0.693 61.542 62.300 -0.108 0.000 0.870 62 V CB 0.861 32.653 31.823 -0.052 0.000 0.984 62 V HN 0.555 nan 8.190 nan 0.000 0.451 63 H N 3.152 122.291 119.070 0.114 0.000 2.489 63 H HA 0.524 5.080 4.556 0.000 0.000 0.322 63 H C -0.408 174.910 175.328 -0.017 0.000 1.091 63 H CA -0.549 55.574 56.048 0.124 0.000 1.291 63 H CB 1.946 31.948 29.762 0.399 0.000 1.436 63 H HN 0.391 nan 8.280 nan 0.000 0.480 64 V N 5.351 125.118 119.914 -0.246 0.000 2.394 64 V HA 0.243 4.363 4.120 0.000 0.000 0.282 64 V C -0.584 175.178 176.094 -0.554 0.000 1.031 64 V CA -0.568 61.506 62.300 -0.376 0.000 0.881 64 V CB 0.410 32.018 31.823 -0.359 0.000 0.982 64 V HN 0.602 nan 8.190 nan 0.000 0.451 65 Y N 1.326 121.427 120.300 -0.332 0.000 2.536 65 Y HA 0.440 4.990 4.550 0.000 0.000 0.347 65 Y C 0.062 175.856 175.900 -0.176 0.000 1.000 65 Y CA -0.968 57.003 58.100 -0.214 0.000 1.051 65 Y CB 1.857 40.256 38.460 -0.102 0.000 1.259 65 Y HN 0.543 nan 8.280 nan 0.000 0.468 66 D N 1.650 122.081 120.400 0.051 0.000 2.396 66 D HA 0.017 4.657 4.640 0.000 0.000 0.225 66 D C 0.406 176.705 176.300 -0.001 0.000 1.121 66 D CA -0.257 53.722 54.000 -0.034 0.000 0.853 66 D CB 0.520 41.271 40.800 -0.081 0.000 1.043 66 D HN 0.645 nan 8.370 nan 0.000 0.500 67 Y N 2.149 122.448 120.300 -0.001 0.000 2.421 67 Y HA -0.143 4.407 4.550 0.000 0.000 0.292 67 Y C 2.002 177.912 175.900 0.015 0.000 1.136 67 Y CA 1.493 59.587 58.100 -0.011 0.000 1.255 67 Y CB -0.807 37.631 38.460 -0.036 0.000 0.991 67 Y HN 0.282 nan 8.280 nan 0.000 0.552 68 T N -1.030 113.114 114.554 -0.685 0.000 2.867 68 T HA -0.141 4.209 4.350 0.000 0.000 0.268 68 T C 1.051 175.653 174.700 -0.162 0.000 1.057 68 T CA 1.427 63.249 62.100 -0.464 0.000 1.136 68 T CB -0.566 68.017 68.868 -0.475 0.000 0.874 68 T HN 0.664 nan 8.240 nan 0.000 0.466 69 N N -0.438 118.195 118.700 -0.111 0.000 2.113 69 N HA 0.305 5.045 4.740 0.000 0.000 0.223 69 N C 1.319 176.835 175.510 0.010 0.000 1.310 69 N CA 0.293 53.318 53.050 -0.042 0.000 0.896 69 N CB 0.019 38.479 38.487 -0.045 0.000 1.097 69 N HN 0.530 nan 8.380 nan 0.000 0.507 70 G N 0.609 109.436 108.800 0.045 0.000 2.143 70 G HA2 -0.368 3.592 3.960 0.000 0.000 0.248 70 G HA3 -0.368 3.592 3.960 0.000 0.000 0.248 70 G C -0.214 174.833 174.900 0.245 0.000 0.991 70 G CA 0.415 45.595 45.100 0.133 0.000 0.689 70 G HN 0.666 nan 8.290 nan 0.000 0.522 71 K N -0.091 120.392 120.400 0.137 0.000 2.322 71 K HA 0.484 4.804 4.320 0.000 0.000 0.283 71 K C 0.064 176.666 176.600 0.004 0.000 1.042 71 K CA -0.912 55.426 56.287 0.084 0.000 0.958 71 K CB 0.125 32.628 32.500 0.005 0.000 0.984 71 K HN 0.093 nan 8.250 nan 0.000 0.473 72 F N 6.269 126.071 119.950 -0.246 0.000 2.502 72 F HA 0.099 4.626 4.527 -0.000 0.000 0.371 72 F C 0.333 175.923 175.800 -0.350 0.000 1.083 72 F CA -0.048 57.590 58.000 -0.602 0.000 1.174 72 F CB 0.341 39.038 39.000 -0.504 0.000 1.096 72 F HN 0.557 nan 8.300 nan 0.000 0.545 73 L N 5.396 126.132 121.223 -0.811 0.000 2.477 73 L HA 0.386 4.726 4.340 0.000 0.000 0.220 73 L C 1.162 177.713 176.870 -0.531 0.000 1.106 73 L CA 0.501 55.042 54.840 -0.498 0.000 0.851 73 L CB -0.634 41.216 42.059 -0.348 0.000 0.994 73 L HN 0.887 nan 8.230 nan 0.000 0.462 74 G N 0.315 108.483 108.800 -1.054 0.000 2.350 74 G HA2 0.302 4.262 3.960 0.000 0.000 0.282 74 G HA3 0.302 4.262 3.960 0.000 0.000 0.282 74 G C -1.415 173.180 174.900 -0.509 0.000 1.314 74 G CA -0.254 44.520 45.100 -0.542 0.000 0.915 74 G HN -0.004 nan 8.290 nan 0.000 0.499 75 M N -2.173 117.387 119.600 -0.066 0.000 2.790 75 M HA 0.761 5.241 4.480 0.000 0.000 0.272 75 M C -1.778 174.519 176.300 -0.004 0.000 1.168 75 M CA -1.076 54.256 55.300 0.053 0.000 0.829 75 M CB 2.032 34.835 32.600 0.339 0.000 1.675 75 M HN 0.814 nan 8.290 nan 0.000 0.505 76 V N 2.304 122.146 119.914 -0.120 0.000 2.444 76 V HA 0.617 4.737 4.120 0.000 0.000 0.294 76 V C -2.254 173.644 176.094 -0.328 0.000 1.022 76 V CA -1.356 60.696 62.300 -0.413 0.000 0.850 76 V CB 2.057 33.458 31.823 -0.704 0.000 0.992 76 V HN 0.741 nan 8.190 nan 0.000 0.426 77 P HA 0.176 nan 4.420 nan 0.000 0.271 77 P C 0.150 177.392 177.300 -0.097 0.000 1.216 77 P CA 0.093 63.150 63.100 -0.073 0.000 0.771 77 P CB 1.076 32.821 31.700 0.075 0.000 0.864 78 T N -0.714 113.794 114.554 -0.076 0.000 3.393 78 T HA 0.521 4.871 4.350 0.000 0.000 0.298 78 T C 0.751 175.390 174.700 -0.102 0.000 1.004 78 T CA 0.273 62.322 62.100 -0.086 0.000 0.956 78 T CB -0.456 68.335 68.868 -0.128 0.000 1.182 78 T HN 0.609 nan 8.240 nan 0.000 0.497 79 A N 1.896 124.676 122.820 -0.066 0.000 5.578 79 A HA -0.183 4.137 4.320 0.000 0.000 0.312 79 A C 0.020 177.599 177.584 -0.009 0.000 1.861 79 A CA 0.881 52.870 52.037 -0.081 0.000 0.719 79 A CB -1.750 17.026 19.000 -0.373 0.000 1.323 79 A HN 1.135 nan 8.150 nan 0.000 0.387 80 F N 2.447 122.303 119.950 -0.157 0.000 2.466 80 F HA 0.462 4.989 4.527 -0.000 0.000 0.363 80 F C 0.982 176.745 175.800 -0.061 0.000 1.109 80 F CA 0.514 58.464 58.000 -0.084 0.000 1.161 80 F CB -0.454 38.514 39.000 -0.054 0.000 1.117 80 F HN 0.957 nan 8.300 nan 0.000 0.539 81 N N 3.645 121.990 118.700 -0.592 0.000 2.650 81 N HA -0.187 4.553 4.740 0.000 0.000 0.272 81 N C -0.258 175.153 175.510 -0.165 0.000 1.058 81 N CA 0.806 53.571 53.050 -0.475 0.000 0.765 81 N CB -0.804 37.209 38.487 -0.790 0.000 0.902 81 N HN 0.955 nan 8.380 nan 0.000 0.551 82 G N 0.848 109.582 108.800 -0.110 0.000 2.507 82 G HA2 0.406 4.366 3.960 0.000 0.000 0.271 82 G HA3 0.406 4.366 3.960 0.000 0.000 0.271 82 G C -0.655 174.274 174.900 0.049 0.000 1.189 82 G CA -0.432 44.631 45.100 -0.061 0.000 0.859 82 G HN 0.609 nan 8.290 nan 0.000 0.542 83 H N -1.180 117.704 119.070 -0.310 0.000 2.679 83 H HA 0.638 5.194 4.556 -0.000 0.000 0.367 83 H C -1.009 174.111 175.328 -0.346 0.000 1.162 83 H CA -0.717 55.142 56.048 -0.315 0.000 1.181 83 H CB 2.725 32.247 29.762 -0.401 0.000 1.693 83 H HN 0.416 nan 8.280 nan 0.000 0.538 84 V N 1.738 121.660 119.914 0.014 0.000 3.147 84 V HA 0.350 4.470 4.120 0.000 0.000 0.306 84 V C -1.683 174.597 176.094 0.311 0.000 1.209 84 V CA -0.412 61.984 62.300 0.159 0.000 1.023 84 V CB 2.603 34.429 31.823 0.005 0.000 1.059 84 V HN 1.014 nan 8.190 nan 0.000 0.435 85 Q N 2.452 122.415 119.800 0.272 0.000 2.630 85 Q HA 0.754 5.094 4.340 0.000 0.000 0.295 85 Q C -2.193 173.713 176.000 -0.158 0.000 0.944 85 Q CA -0.962 54.890 55.803 0.081 0.000 0.766 85 Q CB 2.345 31.145 28.738 0.104 0.000 1.471 85 Q HN 0.485 nan 8.270 nan 0.000 0.416 86 V N 1.822 121.575 119.914 -0.269 0.000 2.384 86 V HA 0.374 4.494 4.120 0.000 0.000 0.287 86 V C 0.154 175.982 176.094 -0.444 0.000 1.020 86 V CA -0.546 61.476 62.300 -0.463 0.000 0.850 86 V CB 1.195 32.705 31.823 -0.523 0.000 0.987 86 V HN 0.886 nan 8.190 nan 0.000 0.436 87 S N 3.947 119.222 115.700 -0.708 0.000 2.561 87 S HA -0.041 4.429 4.470 0.000 0.000 0.294 87 S C 1.128 175.585 174.600 -0.238 0.000 1.294 87 S CA -0.084 57.794 58.200 -0.536 0.000 1.055 87 S CB 0.213 63.073 63.200 -0.568 0.000 0.819 87 S HN 0.715 nan 8.310 nan 0.000 0.503 88 N N 2.762 121.403 118.700 -0.099 0.000 2.094 88 N HA -0.177 4.563 4.740 0.000 0.000 0.191 88 N C 1.190 176.673 175.510 -0.045 0.000 1.023 88 N CA 1.886 54.904 53.050 -0.054 0.000 0.857 88 N CB -0.799 37.684 38.487 -0.006 0.000 1.013 88 N HN 0.990 nan 8.380 nan 0.000 0.426 89 D N -0.835 119.542 120.400 -0.037 0.000 2.378 89 D HA 0.052 4.692 4.640 0.000 0.000 0.227 89 D C 1.181 177.484 176.300 0.005 0.000 1.012 89 D CA 0.832 54.828 54.000 -0.007 0.000 0.905 89 D CB -0.574 40.227 40.800 0.002 0.000 0.895 89 D HN 0.271 nan 8.370 nan 0.000 0.532 90 G N 0.365 109.127 108.800 -0.064 0.000 2.166 90 G HA2 -0.406 3.554 3.960 0.000 0.000 0.260 90 G HA3 -0.406 3.554 3.960 0.000 0.000 0.260 90 G C 1.023 175.964 174.900 0.068 0.000 0.986 90 G CA 0.652 45.723 45.100 -0.048 0.000 0.683 90 G HN 0.484 nan 8.290 nan 0.000 0.527 91 K N -0.891 119.509 120.400 -0.001 0.000 2.314 91 K HA 0.107 4.427 4.320 0.000 0.000 0.198 91 K C 0.898 177.496 176.600 -0.003 0.000 1.045 91 K CA 0.630 56.935 56.287 0.029 0.000 0.988 91 K CB 0.137 32.647 32.500 0.018 0.000 0.783 91 K HN 0.200 nan 8.250 nan 0.000 0.484 92 K N 0.680 121.009 120.400 -0.118 0.000 2.443 92 K HA 0.444 4.764 4.320 0.000 0.000 0.251 92 K C -0.595 175.815 176.600 -0.317 0.000 0.972 92 K CA -0.602 55.598 56.287 -0.146 0.000 0.833 92 K CB 2.134 34.571 32.500 -0.105 0.000 1.317 92 K HN -0.096 nan 8.250 nan 0.000 0.441 93 I N 2.484 122.967 120.570 -0.145 0.000 2.382 93 I HA 0.289 4.459 4.170 0.000 0.000 0.286 93 I C -0.640 175.514 176.117 0.062 0.000 1.002 93 I CA -0.782 60.407 61.300 -0.185 0.000 1.135 93 I CB 0.728 38.657 38.000 -0.119 0.000 1.288 93 I HN 0.370 nan 8.210 nan 0.000 0.448 94 Y N 4.473 124.824 120.300 0.084 0.000 2.313 94 Y HA 0.397 4.947 4.550 -0.000 0.000 0.332 94 Y C 0.899 176.995 175.900 0.328 0.000 1.071 94 Y CA -0.824 57.416 58.100 0.234 0.000 1.169 94 Y CB 1.707 40.284 38.460 0.196 0.000 1.192 94 Y HN 0.476 nan 8.280 nan 0.000 0.487 95 T N 1.783 116.621 114.554 0.474 0.000 2.907 95 T HA 0.657 5.007 4.350 0.000 0.000 0.292 95 T C -0.810 173.927 174.700 0.062 0.000 1.043 95 T CA -1.017 61.193 62.100 0.183 0.000 1.003 95 T CB 2.163 71.082 68.868 0.086 0.000 1.084 95 T HN 0.705 nan 8.240 nan 0.000 0.483 96 M N 2.406 121.800 119.600 -0.344 0.000 2.393 96 M HA 0.663 5.143 4.480 0.000 0.000 0.299 96 M C -1.000 175.154 176.300 -0.244 0.000 1.103 96 M CA -0.076 55.010 55.300 -0.357 0.000 0.910 96 M CB 2.073 34.158 32.600 -0.859 0.000 1.659 96 M HN 1.091 nan 8.290 nan 0.000 0.445 97 T N 1.224 115.696 114.554 -0.136 0.000 2.658 97 T HA 0.573 4.923 4.350 0.000 0.000 0.306 97 T C -1.695 172.937 174.700 -0.113 0.000 1.544 97 T CA -0.371 61.639 62.100 -0.149 0.000 0.991 97 T CB 1.865 70.604 68.868 -0.215 0.000 1.774 97 T HN 0.721 nan 8.240 nan 0.000 0.479 98 T N 1.574 116.048 114.554 -0.133 0.000 2.921 98 T HA 0.699 5.049 4.350 0.000 0.000 0.297 98 T C -1.638 172.948 174.700 -0.189 0.000 1.013 98 T CA -0.284 61.770 62.100 -0.076 0.000 0.990 98 T CB 0.776 69.697 68.868 0.088 0.000 1.023 98 T HN 0.447 nan 8.240 nan 0.000 0.447 99 Y N 1.083 121.353 120.300 -0.050 0.000 2.631 99 Y HA 0.636 5.186 4.550 0.000 0.000 0.328 99 Y C 0.708 176.482 175.900 -0.210 0.000 1.118 99 Y CA -0.910 57.167 58.100 -0.039 0.000 1.206 99 Y CB 1.465 39.904 38.460 -0.034 0.000 1.337 99 Y HN 0.538 nan 8.280 nan 0.000 0.515 100 H N 0.265 119.432 119.070 0.162 0.000 3.099 100 H HA 0.126 4.682 4.556 -0.000 0.000 0.342 100 H C -0.076 175.281 175.328 0.048 0.000 1.054 100 H CA -0.526 55.555 56.048 0.056 0.000 1.328 100 H CB 1.955 31.708 29.762 -0.015 0.000 1.876 100 H HN 0.835 nan 8.280 nan 0.000 0.495 101 E N 1.422 121.693 120.200 0.118 0.000 2.236 101 E HA -0.222 4.128 4.350 0.000 0.000 0.205 101 E C 0.613 177.250 176.600 0.061 0.000 1.028 101 E CA 1.158 57.595 56.400 0.062 0.000 0.827 101 E CB 0.317 30.040 29.700 0.038 0.000 0.735 101 E HN 0.239 nan 8.360 nan 0.000 0.470 102 R N -0.858 119.688 120.500 0.076 0.000 2.642 102 R HA 0.278 4.618 4.340 0.000 0.000 0.435 102 R C 0.861 177.179 176.300 0.030 0.000 1.046 102 R CA -0.119 56.005 56.100 0.040 0.000 1.103 102 R CB 0.164 30.473 30.300 0.015 0.000 1.425 102 R HN 0.195 nan 8.270 nan 0.000 0.586 103 I N -0.596 120.019 120.570 0.075 0.000 4.701 103 I HA -0.466 3.704 4.170 0.000 0.000 0.046 103 I C 1.347 177.386 176.117 -0.130 0.000 0.626 103 I CA 2.521 63.839 61.300 0.030 0.000 0.723 103 I CB -1.366 36.639 38.000 0.009 0.000 0.675 103 I HN 0.256 nan 8.210 nan 0.000 0.157 104 T N 0.358 114.828 114.554 -0.139 0.000 3.122 104 T HA 0.378 4.728 4.350 0.000 0.000 0.250 104 T C 0.318 174.893 174.700 -0.208 0.000 1.067 104 T CA 0.249 62.219 62.100 -0.217 0.000 0.966 104 T CB -0.048 68.736 68.868 -0.140 0.000 1.002 104 T HN 0.752 nan 8.240 nan 0.000 0.542 105 R N -1.025 119.386 120.500 -0.148 0.000 2.690 105 R HA 0.608 4.948 4.340 0.000 0.000 0.269 105 R C -0.406 175.900 176.300 0.011 0.000 1.037 105 R CA -0.566 55.484 56.100 -0.084 0.000 0.877 105 R CB 0.518 30.787 30.300 -0.052 0.000 1.255 105 R HN 0.513 nan 8.270 nan 0.000 0.467 106 G N 1.242 110.070 108.800 0.047 0.000 2.612 106 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 106 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 106 G C -1.225 173.763 174.900 0.146 0.000 1.274 106 G CA -0.480 44.669 45.100 0.082 0.000 0.849 106 G HN 0.687 nan 8.290 nan 0.000 0.595 107 K N 0.581 121.027 120.400 0.077 0.000 2.491 107 K HA 0.057 4.377 4.320 0.000 0.000 0.279 107 K C 0.907 177.503 176.600 -0.006 0.000 1.026 107 K CA 0.128 56.441 56.287 0.042 0.000 1.070 107 K CB 0.276 32.782 32.500 0.009 0.000 0.887 107 K HN 0.771 nan 8.250 nan 0.000 0.481 108 R N 2.315 122.762 120.500 -0.088 0.000 2.441 108 R HA 0.125 4.465 4.340 0.000 0.000 0.284 108 R C -0.891 175.274 176.300 -0.225 0.000 1.070 108 R CA -0.137 55.716 56.100 -0.411 0.000 1.047 108 R CB 0.619 30.714 30.300 -0.342 0.000 1.016 108 R HN 0.487 nan 8.270 nan 0.000 0.477 109 S N 3.446 119.018 115.700 -0.214 0.000 2.664 109 S HA 0.165 4.635 4.470 0.000 0.000 0.262 109 S C -1.582 173.032 174.600 0.023 0.000 1.229 109 S CA -0.849 57.323 58.200 -0.046 0.000 1.151 109 S CB 1.168 64.376 63.200 0.014 0.000 1.054 109 S HN 0.604 nan 8.310 nan 0.000 0.483 110 D N 2.617 123.009 120.400 -0.013 0.000 2.304 110 D HA 0.522 5.162 4.640 0.000 0.000 0.250 110 D C 0.260 176.590 176.300 0.051 0.000 1.107 110 D CA -0.007 53.998 54.000 0.008 0.000 0.885 110 D CB 1.364 42.149 40.800 -0.026 0.000 1.192 110 D HN 0.373 nan 8.370 nan 0.000 0.436 111 V N -0.566 119.404 119.914 0.094 0.000 3.181 111 V HA 0.765 4.885 4.120 0.000 0.000 0.307 111 V C -1.157 175.028 176.094 0.151 0.000 1.310 111 V CA -0.777 61.608 62.300 0.141 0.000 1.067 111 V CB 2.034 33.995 31.823 0.230 0.000 1.081 111 V HN 0.198 nan 8.190 nan 0.000 0.453 112 V N 1.053 121.087 119.914 0.199 0.000 2.709 112 V HA 0.643 4.763 4.120 0.000 0.000 0.308 112 V C -0.590 175.680 176.094 0.293 0.000 1.062 112 V CA -0.280 62.166 62.300 0.243 0.000 0.901 112 V CB 1.795 33.762 31.823 0.239 0.000 1.003 112 V HN 1.066 nan 8.190 nan 0.000 0.425 113 E N 2.690 123.122 120.200 0.387 0.000 2.277 113 E HA 0.686 5.036 4.350 0.000 0.000 0.266 113 E C -1.612 175.299 176.600 0.518 0.000 0.901 113 E CA -0.835 55.866 56.400 0.502 0.000 0.782 113 E CB 2.989 33.161 29.700 0.786 0.000 1.228 113 E HN 0.380 nan 8.360 nan 0.000 0.424 114 V N 2.297 122.422 119.914 0.352 0.000 2.378 114 V HA 0.327 4.447 4.120 0.000 0.000 0.288 114 V C -1.171 175.055 176.094 0.221 0.000 1.016 114 V CA -0.762 61.743 62.300 0.343 0.000 0.840 114 V CB 0.202 32.119 31.823 0.157 0.000 0.994 114 V HN 0.577 nan 8.190 nan 0.000 0.431 115 W N 1.699 123.058 121.300 0.099 0.000 2.627 115 W HA 0.502 5.162 4.660 -0.000 0.000 0.339 115 W C -0.005 176.528 176.519 0.024 0.000 1.058 115 W CA -1.043 56.341 57.345 0.064 0.000 1.223 115 W CB 1.032 30.562 29.460 0.117 0.000 1.389 115 W HN 0.545 nan 8.180 nan 0.000 0.541 116 D N 1.145 121.679 120.400 0.224 0.000 2.343 116 D HA 0.332 4.972 4.640 0.000 0.000 0.255 116 D C 1.151 177.560 176.300 0.183 0.000 1.187 116 D CA 0.353 54.438 54.000 0.142 0.000 0.875 116 D CB 1.471 42.323 40.800 0.087 0.000 1.136 116 D HN 0.432 nan 8.370 nan 0.000 0.469 117 A N 3.883 126.789 122.820 0.142 0.000 1.978 117 A HA -0.205 4.115 4.320 0.000 0.000 0.220 117 A C 1.694 179.393 177.584 0.192 0.000 1.170 117 A CA 1.488 53.633 52.037 0.180 0.000 0.636 117 A CB -0.226 18.903 19.000 0.215 0.000 0.810 117 A HN 0.650 nan 8.150 nan 0.000 0.448 118 D N -0.910 119.575 120.400 0.141 0.000 2.183 118 D HA 0.002 4.642 4.640 0.000 0.000 0.205 118 D C 1.740 178.103 176.300 0.104 0.000 0.962 118 D CA 0.865 54.927 54.000 0.105 0.000 0.849 118 D CB -0.003 40.841 40.800 0.074 0.000 0.978 118 D HN 0.215 nan 8.370 nan 0.000 0.488 119 K N 0.166 120.637 120.400 0.118 0.000 2.361 119 K HA 0.214 4.534 4.320 0.000 0.000 0.194 119 K C 0.469 177.176 176.600 0.177 0.000 1.032 119 K CA -0.165 56.194 56.287 0.121 0.000 1.048 119 K CB 0.818 33.373 32.500 0.092 0.000 0.842 119 K HN 0.137 nan 8.250 nan 0.000 0.526 120 L N 2.595 123.958 121.223 0.233 0.000 3.677 120 L HA -0.207 4.133 4.340 0.000 0.000 0.464 120 L C -0.271 176.923 176.870 0.540 0.000 1.278 120 L CA 0.729 55.779 54.840 0.349 0.000 0.806 120 L CB -2.253 39.946 42.059 0.233 0.000 1.610 120 L HN 0.247 nan 8.230 nan 0.000 0.867 121 T N -3.061 111.764 114.554 0.451 0.000 2.893 121 T HA 0.622 4.972 4.350 0.000 0.000 0.291 121 T C -0.430 174.104 174.700 -0.276 0.000 1.028 121 T CA -0.815 61.394 62.100 0.182 0.000 0.995 121 T CB 2.424 71.323 68.868 0.051 0.000 1.051 121 T HN 0.148 nan 8.240 nan 0.000 0.470 122 F N 1.542 120.812 119.950 -1.134 0.000 2.459 122 F HA 0.411 4.938 4.527 -0.000 0.000 0.346 122 F C 1.021 176.468 175.800 -0.589 0.000 1.128 122 F CA -0.112 57.018 58.000 -1.450 0.000 1.268 122 F CB 0.728 38.988 39.000 -1.233 0.000 1.161 122 F HN 0.901 nan 8.300 nan 0.000 0.583 123 E N 1.809 121.104 120.200 -1.509 0.000 3.155 123 E HA 0.144 4.494 4.350 0.000 0.000 0.208 123 E C -0.552 175.391 176.600 -1.095 0.000 1.060 123 E CA -0.318 55.504 56.400 -0.963 0.000 1.522 123 E CB 0.680 30.106 29.700 -0.455 0.000 1.433 123 E HN 0.412 nan 8.360 nan 0.000 0.709 124 K N 1.115 120.864 120.400 -1.084 0.000 2.477 124 K HA 0.315 4.635 4.320 0.000 0.000 0.255 124 K C -1.697 174.785 176.600 -0.197 0.000 0.952 124 K CA -0.376 55.599 56.287 -0.520 0.000 0.826 124 K CB 2.572 34.940 32.500 -0.221 0.000 1.331 124 K HN -0.090 nan 8.250 nan 0.000 0.437 125 E N 4.402 124.686 120.200 0.139 0.000 2.191 125 E HA 0.311 4.661 4.350 0.000 0.000 0.263 125 E C -1.200 175.496 176.600 0.159 0.000 0.881 125 E CA -0.575 56.005 56.400 0.299 0.000 0.757 125 E CB 1.020 30.942 29.700 0.369 0.000 1.147 125 E HN 0.454 nan 8.360 nan 0.000 0.414 126 I N 3.386 124.047 120.570 0.152 0.000 2.339 126 I HA 0.208 4.378 4.170 0.000 0.000 0.290 126 I C 0.061 176.247 176.117 0.115 0.000 0.994 126 I CA -0.773 60.595 61.300 0.113 0.000 1.191 126 I CB 1.775 39.834 38.000 0.098 0.000 1.343 126 I HN 0.413 nan 8.210 nan 0.000 0.458 127 S N 7.274 123.023 115.700 0.082 0.000 2.549 127 S HA 0.440 4.910 4.470 0.000 0.000 0.283 127 S C -0.142 174.450 174.600 -0.014 0.000 1.320 127 S CA -0.243 57.980 58.200 0.038 0.000 1.058 127 S CB 0.384 63.593 63.200 0.016 0.000 0.882 127 S HN 0.337 nan 8.310 nan 0.000 0.498 128 L N 4.119 125.292 121.223 -0.083 0.000 2.370 128 L HA 0.549 4.889 4.340 0.000 0.000 0.266 128 L C -2.261 174.440 176.870 -0.282 0.000 1.002 128 L CA -2.557 52.127 54.840 -0.261 0.000 0.818 128 L CB 1.919 43.912 42.059 -0.109 0.000 1.325 128 L HN 0.382 nan 8.230 nan 0.000 0.418 129 P HA 0.111 nan 4.420 nan 0.000 0.271 129 P C -2.500 174.718 177.300 -0.137 0.000 1.218 129 P CA -1.372 61.579 63.100 -0.249 0.000 0.780 129 P CB -0.004 31.535 31.700 -0.267 0.000 0.901 130 P HA 0.013 nan 4.420 nan 0.000 0.235 130 P C 0.145 177.441 177.300 -0.006 0.000 1.720 130 P CA 0.469 63.546 63.100 -0.039 0.000 1.003 130 P CB -0.718 30.964 31.700 -0.030 0.000 1.968 131 K N 0.113 120.510 120.400 -0.004 0.000 2.614 131 K HA 0.146 4.466 4.320 0.000 0.000 0.190 131 K C 0.214 176.844 176.600 0.050 0.000 1.255 131 K CA -0.731 55.578 56.287 0.036 0.000 1.099 131 K CB 0.040 32.567 32.500 0.044 0.000 1.023 131 K HN -0.046 nan 8.250 nan 0.000 0.576 132 R N 1.105 121.619 120.500 0.023 0.000 2.522 132 R HA 0.171 4.511 4.340 0.000 0.000 0.284 132 R C 0.154 176.459 176.300 0.008 0.000 1.032 132 R CA -0.448 55.660 56.100 0.013 0.000 1.049 132 R CB 0.282 30.571 30.300 -0.017 0.000 0.956 132 R HN 0.047 nan 8.270 nan 0.000 0.422 133 V N 3.246 123.163 119.914 0.005 0.000 2.790 133 V HA -0.091 4.029 4.120 0.000 0.000 0.304 133 V C -0.239 175.838 176.094 -0.029 0.000 1.142 133 V CA 1.045 63.378 62.300 0.055 0.000 1.282 133 V CB 0.172 32.021 31.823 0.044 0.000 0.877 133 V HN 0.892 nan 8.190 nan 0.000 0.504 134 Q N 5.046 124.904 119.800 0.097 0.000 2.401 134 Q HA 0.679 5.019 4.340 0.000 0.000 0.260 134 Q C -0.023 176.080 176.000 0.172 0.000 1.034 134 Q CA 0.175 56.033 55.803 0.090 0.000 0.737 134 Q CB 1.739 30.585 28.738 0.181 0.000 1.227 134 Q HN 1.123 nan 8.270 nan 0.000 0.488 135 G N 1.143 110.071 108.800 0.214 0.000 2.340 135 G HA2 0.234 4.194 3.960 0.000 0.000 0.299 135 G HA3 0.234 4.194 3.960 0.000 0.000 0.299 135 G C -1.278 173.805 174.900 0.305 0.000 1.291 135 G CA -1.039 44.227 45.100 0.276 0.000 0.841 135 G HN 0.390 nan 8.290 nan 0.000 0.500 136 L N 0.954 122.316 121.223 0.231 0.000 2.529 136 L HA 0.060 4.400 4.340 0.000 0.000 0.287 136 L C 0.392 177.262 176.870 -0.000 0.000 1.241 136 L CA -0.287 54.571 54.840 0.030 0.000 0.857 136 L CB 0.243 42.252 42.059 -0.082 0.000 1.113 136 L HN 0.448 nan 8.230 nan 0.000 0.504 137 N N 2.813 121.335 118.700 -0.297 0.000 3.103 137 N HA 0.056 4.796 4.740 0.000 0.000 0.305 137 N C -0.756 174.643 175.510 -0.186 0.000 1.232 137 N CA 0.213 53.026 53.050 -0.395 0.000 1.190 137 N CB -0.225 37.988 38.487 -0.457 0.000 1.461 137 N HN 0.336 nan 8.380 nan 0.000 0.538 138 Y N 0.461 120.805 120.300 0.073 0.000 2.309 138 Y HA 0.030 4.580 4.550 0.000 0.000 0.327 138 Y C 1.739 177.707 175.900 0.114 0.000 1.172 138 Y CA -0.508 57.677 58.100 0.142 0.000 1.280 138 Y CB 0.882 39.474 38.460 0.220 0.000 1.234 138 Y HN 0.188 nan 8.280 nan 0.000 0.512 139 D N 2.336 122.889 120.400 0.255 0.000 2.133 139 D HA -0.172 4.468 4.640 0.000 0.000 0.195 139 D C 2.126 178.531 176.300 0.176 0.000 0.997 139 D CA 1.713 55.822 54.000 0.183 0.000 0.840 139 D CB -0.514 40.375 40.800 0.149 0.000 0.947 139 D HN 0.920 nan 8.370 nan 0.000 0.452 140 G N 0.136 109.041 108.800 0.176 0.000 2.653 140 G HA2 -0.123 3.837 3.960 0.000 0.000 0.212 140 G HA3 -0.123 3.837 3.960 0.000 0.000 0.212 140 G C 1.462 176.366 174.900 0.006 0.000 1.138 140 G CA 0.128 45.277 45.100 0.081 0.000 0.782 140 G HN 0.283 nan 8.290 nan 0.000 0.535 141 L N -1.632 119.651 121.223 0.101 0.000 2.529 141 L HA 0.416 4.756 4.340 0.000 0.000 0.223 141 L C 0.084 177.068 176.870 0.190 0.000 1.113 141 L CA -0.046 54.823 54.840 0.048 0.000 0.861 141 L CB 0.364 42.533 42.059 0.184 0.000 1.012 141 L HN 0.142 nan 8.230 nan 0.000 0.461 142 F N 1.338 121.307 119.950 0.032 0.000 3.164 142 F HA 0.463 4.990 4.527 -0.000 0.000 0.375 142 F C -0.379 175.432 175.800 0.020 0.000 1.257 142 F CA -0.757 57.261 58.000 0.030 0.000 1.171 142 F CB 0.455 39.528 39.000 0.121 0.000 1.588 142 F HN -0.221 nan 8.300 nan 0.000 0.604 143 R N 2.862 123.210 120.500 -0.254 0.000 3.045 143 R HA 0.607 4.947 4.340 0.000 0.000 0.245 143 R C -1.185 174.934 176.300 -0.302 0.000 1.333 143 R CA -0.927 55.034 56.100 -0.232 0.000 1.036 143 R CB 1.877 32.090 30.300 -0.145 0.000 1.340 143 R HN 0.680 nan 8.270 nan 0.000 0.488 144 Q N -0.553 119.145 119.800 -0.169 0.000 2.377 144 Q HA 0.385 4.725 4.340 0.000 0.000 0.279 144 Q C -0.861 175.121 176.000 -0.030 0.000 1.049 144 Q CA -0.874 54.867 55.803 -0.104 0.000 0.825 144 Q CB 1.809 30.533 28.738 -0.023 0.000 1.401 144 Q HN 0.632 nan 8.270 nan 0.000 0.404 145 T N -0.493 114.083 114.554 0.037 0.000 2.795 145 T HA 0.055 4.405 4.350 0.000 0.000 0.314 145 T C 1.011 175.760 174.700 0.082 0.000 1.069 145 T CA 0.500 62.658 62.100 0.096 0.000 1.071 145 T CB 0.634 69.619 68.868 0.194 0.000 0.988 145 T HN 0.635 nan 8.240 nan 0.000 0.543 146 T N 1.473 116.075 114.554 0.081 0.000 2.720 146 T HA -0.129 4.221 4.350 0.000 0.000 0.268 146 T C 1.482 176.221 174.700 0.065 0.000 1.037 146 T CA 1.786 63.925 62.100 0.066 0.000 1.144 146 T CB -0.681 68.227 68.868 0.067 0.000 0.864 146 T HN 0.959 nan 8.240 nan 0.000 0.444 147 D N 0.757 121.207 120.400 0.083 0.000 2.371 147 D HA 0.159 4.799 4.640 0.000 0.000 0.234 147 D C 1.479 177.812 176.300 0.054 0.000 1.049 147 D CA 0.678 54.721 54.000 0.072 0.000 0.907 147 D CB -1.076 39.779 40.800 0.091 0.000 0.891 147 D HN 0.416 nan 8.370 nan 0.000 0.531 148 G N 0.455 109.291 108.800 0.059 0.000 2.200 148 G HA2 -0.400 3.560 3.960 0.000 0.000 0.267 148 G HA3 -0.400 3.560 3.960 0.000 0.000 0.267 148 G C 1.254 176.151 174.900 -0.006 0.000 0.993 148 G CA 0.765 45.891 45.100 0.044 0.000 0.701 148 G HN 0.361 nan 8.290 nan 0.000 0.524 149 K N -1.085 119.285 120.400 -0.050 0.000 2.137 149 K HA 0.213 4.533 4.320 0.000 0.000 0.202 149 K C 0.567 176.800 176.600 -0.613 0.000 1.052 149 K CA 0.820 56.894 56.287 -0.356 0.000 0.961 149 K CB 0.094 32.295 32.500 -0.499 0.000 0.741 149 K HN 0.448 nan 8.250 nan 0.000 0.452 150 F N 0.122 120.041 119.950 -0.052 0.000 2.532 150 F HA 0.438 4.965 4.527 0.000 0.000 0.321 150 F C 0.322 176.024 175.800 -0.164 0.000 1.089 150 F CA -1.075 56.863 58.000 -0.104 0.000 0.926 150 F CB 1.181 40.132 39.000 -0.082 0.000 1.168 150 F HN -0.297 nan 8.300 nan 0.000 0.459 151 I N 2.895 123.428 120.570 -0.063 0.000 2.365 151 I HA 0.334 4.504 4.170 0.000 0.000 0.291 151 I C -0.799 175.202 176.117 -0.192 0.000 1.004 151 I CA -0.674 60.485 61.300 -0.234 0.000 1.311 151 I CB 1.249 39.033 38.000 -0.360 0.000 1.401 151 I HN 0.245 nan 8.210 nan 0.000 0.491 152 V N 7.642 127.385 119.914 -0.286 0.000 2.284 152 V HA 0.267 4.387 4.120 0.000 0.000 0.274 152 V C -0.152 175.767 176.094 -0.292 0.000 1.023 152 V CA -0.649 61.438 62.300 -0.356 0.000 0.808 152 V CB 0.828 32.270 31.823 -0.635 0.000 1.035 152 V HN 0.454 nan 8.190 nan 0.000 0.445 153 L N 2.330 123.469 121.223 -0.140 0.000 2.352 153 L HA 0.897 5.237 4.340 0.000 0.000 0.269 153 L C -0.299 176.540 176.870 -0.053 0.000 1.034 153 L CA -0.853 53.990 54.840 0.005 0.000 0.806 153 L CB 0.953 43.138 42.059 0.211 0.000 1.244 153 L HN 0.444 nan 8.230 nan 0.000 0.447 154 Q N 1.459 121.211 119.800 -0.080 0.000 2.241 154 Q HA 0.499 4.839 4.340 0.000 0.000 0.254 154 Q C -1.319 174.632 176.000 -0.082 0.000 0.917 154 Q CA 0.065 55.753 55.803 -0.191 0.000 0.919 154 Q CB 1.047 29.492 28.738 -0.488 0.000 1.237 154 Q HN 0.768 nan 8.270 nan 0.000 0.434 155 N N 1.577 120.276 118.700 -0.001 0.000 2.335 155 N HA 0.852 5.592 4.740 0.000 0.000 0.304 155 N C -1.673 173.971 175.510 0.223 0.000 1.135 155 N CA -0.428 52.684 53.050 0.104 0.000 0.817 155 N CB 2.062 40.620 38.487 0.119 0.000 1.294 155 N HN 0.648 nan 8.380 nan 0.000 0.497 156 A N -0.111 122.843 122.820 0.223 0.000 2.491 156 A HA 0.487 4.807 4.320 0.000 0.000 0.293 156 A C -0.253 177.422 177.584 0.151 0.000 1.047 156 A CA -0.549 51.639 52.037 0.251 0.000 0.735 156 A CB 0.582 19.797 19.000 0.358 0.000 1.281 156 A HN 0.630 nan 8.150 nan 0.000 0.398 157 S N 1.362 117.131 115.700 0.114 0.000 2.960 157 S HA 0.256 4.726 4.470 0.000 0.000 0.256 157 S C -0.995 173.642 174.600 0.061 0.000 1.017 157 S CA 0.332 58.581 58.200 0.081 0.000 1.144 157 S CB -0.111 63.130 63.200 0.069 0.000 1.109 157 S HN 0.655 nan 8.310 nan 0.000 0.638 158 P HA 0.447 nan 4.420 nan 0.000 0.253 158 P C 0.177 177.517 177.300 0.067 0.000 1.260 158 P CA -0.020 63.116 63.100 0.060 0.000 0.800 158 P CB -0.079 31.639 31.700 0.029 0.000 1.162 159 A N 1.381 124.244 122.820 0.071 0.000 2.404 159 A HA 0.401 4.721 4.320 0.000 0.000 0.273 159 A C 0.782 178.439 177.584 0.123 0.000 1.144 159 A CA -0.167 51.916 52.037 0.077 0.000 0.806 159 A CB -0.181 18.856 19.000 0.062 0.000 1.080 159 A HN 0.367 nan 8.150 nan 0.000 0.509 160 T N 1.050 115.700 114.554 0.161 0.000 2.907 160 T HA 0.589 4.939 4.350 0.000 0.000 0.298 160 T C 0.183 174.988 174.700 0.176 0.000 1.017 160 T CA 0.216 62.463 62.100 0.244 0.000 1.118 160 T CB 0.613 69.722 68.868 0.401 0.000 0.948 160 T HN 1.676 nan 8.240 nan 0.000 0.531 161 S N 2.099 117.895 115.700 0.161 0.000 2.588 161 S HA 0.652 5.122 4.470 0.000 0.000 0.269 161 S C -1.153 173.503 174.600 0.094 0.000 1.157 161 S CA -1.187 57.086 58.200 0.120 0.000 0.824 161 S CB 0.961 64.230 63.200 0.115 0.000 1.126 161 S HN 0.795 nan 8.310 nan 0.000 0.464 162 I N 1.606 122.224 120.570 0.080 0.000 2.362 162 I HA 0.550 4.720 4.170 0.000 0.000 0.289 162 I C 0.740 176.875 176.117 0.029 0.000 0.994 162 I CA -0.645 60.675 61.300 0.035 0.000 1.158 162 I CB 1.599 39.631 38.000 0.053 0.000 1.315 162 I HN 0.925 nan 8.210 nan 0.000 0.451 163 G N 7.161 115.978 108.800 0.028 0.000 2.377 163 G HA2 0.605 4.565 3.960 0.000 0.000 0.299 163 G HA3 0.605 4.565 3.960 0.000 0.000 0.299 163 G C -0.521 174.260 174.900 -0.198 0.000 1.150 163 G CA -0.363 44.722 45.100 -0.025 0.000 0.847 163 G HN 0.358 nan 8.290 nan 0.000 0.501 164 I N 1.919 122.246 120.570 -0.405 0.000 2.406 164 I HA 0.317 4.487 4.170 0.000 0.000 0.290 164 I C -0.400 175.556 176.117 -0.267 0.000 0.999 164 I CA -0.801 60.339 61.300 -0.267 0.000 1.124 164 I CB 1.517 39.384 38.000 -0.222 0.000 1.289 164 I HN 0.042 nan 8.210 nan 0.000 0.441 165 V N 5.202 125.077 119.914 -0.065 0.000 2.444 165 V HA 0.256 4.377 4.120 0.000 0.000 0.294 165 V C -0.001 176.128 176.094 0.058 0.000 1.022 165 V CA -0.728 61.569 62.300 -0.005 0.000 0.850 165 V CB 2.163 33.987 31.823 0.002 0.000 0.992 165 V HN 0.644 nan 8.190 nan 0.000 0.426 166 D N 4.428 124.856 120.400 0.047 0.000 2.453 166 D HA 0.144 4.784 4.640 0.000 0.000 0.223 166 D C 1.121 177.321 176.300 -0.166 0.000 1.183 166 D CA -0.046 53.883 54.000 -0.118 0.000 0.933 166 D CB 1.663 42.436 40.800 -0.045 0.000 1.038 166 D HN 0.278 nan 8.370 nan 0.000 0.513 167 V N 4.593 124.364 119.914 -0.238 0.000 2.250 167 V HA -0.345 3.775 4.120 0.000 0.000 0.250 167 V C 2.637 178.652 176.094 -0.132 0.000 1.060 167 V CA 2.397 64.574 62.300 -0.205 0.000 1.030 167 V CB -0.964 30.720 31.823 -0.231 0.000 0.643 167 V HN 0.676 nan 8.190 nan 0.000 0.445 168 A N -0.348 122.382 122.820 -0.149 0.000 1.892 168 A HA -0.271 4.049 4.320 0.000 0.000 0.218 168 A C 2.226 179.764 177.584 -0.076 0.000 1.188 168 A CA 2.240 54.215 52.037 -0.103 0.000 0.631 168 A CB -0.492 18.437 19.000 -0.119 0.000 0.822 168 A HN 0.582 nan 8.150 nan 0.000 0.447 169 K N -1.024 119.329 120.400 -0.080 0.000 2.487 169 K HA 0.183 4.503 4.320 0.000 0.000 0.192 169 K C 0.891 177.477 176.600 -0.024 0.000 1.027 169 K CA 0.378 56.641 56.287 -0.040 0.000 1.054 169 K CB -0.238 32.247 32.500 -0.025 0.000 0.824 169 K HN 0.630 nan 8.250 nan 0.000 0.510 170 G N 2.879 111.656 108.800 -0.039 0.000 2.421 170 G HA2 -0.289 3.671 3.960 0.000 0.000 0.300 170 G HA3 -0.289 3.671 3.960 0.000 0.000 0.300 170 G C -0.708 174.205 174.900 0.021 0.000 0.974 170 G CA 0.884 45.974 45.100 -0.018 0.000 1.062 170 G HN 0.459 nan 8.290 nan 0.000 0.514 171 D N -1.951 118.469 120.400 0.033 0.000 2.732 171 D HA 0.473 5.113 4.640 0.000 0.000 0.229 171 D C -0.481 175.894 176.300 0.124 0.000 1.152 171 D CA -0.831 53.218 54.000 0.082 0.000 0.854 171 D CB 0.907 41.746 40.800 0.065 0.000 1.590 171 D HN 0.158 nan 8.370 nan 0.000 0.468 172 Y N 3.899 124.221 120.300 0.036 0.000 2.539 172 Y HA 0.251 4.801 4.550 -0.000 0.000 0.352 172 Y C 0.990 176.920 175.900 0.050 0.000 1.004 172 Y CA 0.090 58.216 58.100 0.043 0.000 1.278 172 Y CB 0.636 39.119 38.460 0.038 0.000 1.136 172 Y HN 0.303 nan 8.280 nan 0.000 0.528 173 V N 1.452 121.280 119.914 -0.144 0.000 3.125 173 V HA 0.279 4.399 4.120 0.000 0.000 0.249 173 V C 0.034 176.046 176.094 -0.137 0.000 1.113 173 V CA 0.802 63.060 62.300 -0.070 0.000 1.106 173 V CB 0.267 32.104 31.823 0.024 0.000 0.768 173 V HN 0.600 nan 8.190 nan 0.000 0.468 174 E N -0.249 119.760 120.200 -0.319 0.000 2.390 174 E HA 0.425 4.775 4.350 0.000 0.000 0.277 174 E C -1.862 174.575 176.600 -0.273 0.000 0.939 174 E CA -0.526 55.745 56.400 -0.214 0.000 0.769 174 E CB 2.091 31.697 29.700 -0.156 0.000 1.251 174 E HN 0.278 nan 8.360 nan 0.000 0.450 175 D N 3.487 123.852 120.400 -0.058 0.000 2.440 175 D HA 0.241 4.881 4.640 0.000 0.000 0.252 175 D C -0.896 175.431 176.300 0.045 0.000 1.180 175 D CA -0.423 53.608 54.000 0.053 0.000 0.894 175 D CB 1.435 42.349 40.800 0.191 0.000 1.111 175 D HN 0.262 nan 8.370 nan 0.000 0.544 176 V N 4.352 124.293 119.914 0.044 0.000 2.229 176 V HA 0.026 4.146 4.120 0.000 0.000 0.245 176 V C 1.927 178.061 176.094 0.066 0.000 1.243 176 V CA 0.081 62.413 62.300 0.053 0.000 1.176 176 V CB -0.157 31.717 31.823 0.084 0.000 1.323 176 V HN 0.625 nan 8.190 nan 0.000 0.499 177 T N -0.051 114.538 114.554 0.058 0.000 3.118 177 T HA 0.000 4.350 4.350 0.000 0.000 0.260 177 T C 1.737 176.466 174.700 0.048 0.000 1.139 177 T CA 0.860 62.996 62.100 0.060 0.000 1.085 177 T CB 0.141 69.041 68.868 0.054 0.000 0.934 177 T HN 0.598 nan 8.240 nan 0.000 0.518 178 A N 1.174 124.016 122.820 0.036 0.000 2.119 178 A HA 0.566 4.886 4.320 0.000 0.000 0.217 178 A C 2.474 180.078 177.584 0.033 0.000 1.153 178 A CA 0.904 52.955 52.037 0.023 0.000 0.692 178 A CB -0.853 18.149 19.000 0.003 0.000 0.799 178 A HN 0.702 nan 8.150 nan 0.000 0.458 179 A N -0.383 122.471 122.820 0.056 0.000 2.238 179 A HA 0.564 4.884 4.320 0.000 0.000 0.208 179 A C 1.249 178.887 177.584 0.090 0.000 1.177 179 A CA 0.507 52.590 52.037 0.077 0.000 0.804 179 A CB -0.952 18.113 19.000 0.108 0.000 0.823 179 A HN 0.967 nan 8.150 nan 0.000 0.482 180 A N -0.683 122.183 122.820 0.076 0.000 2.567 180 A HA 0.411 4.731 4.320 0.000 0.000 0.240 180 A C 1.626 179.252 177.584 0.070 0.000 1.053 180 A CA 0.769 52.853 52.037 0.080 0.000 0.755 180 A CB -0.654 18.381 19.000 0.057 0.000 0.978 180 A HN 1.980 nan 8.150 nan 0.000 0.507 181 G N 0.659 109.510 108.800 0.085 0.000 2.175 181 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 181 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 181 G C 0.253 175.204 174.900 0.085 0.000 0.982 181 G CA 0.185 45.320 45.100 0.058 0.000 0.641 181 G HN 1.255 nan 8.290 nan 0.000 0.527 182 c N -0.703 117.985 118.600 0.147 0.000 2.668 182 c HA 0.936 5.506 4.570 0.000 0.000 0.355 182 c C 0.021 174.335 174.090 0.374 0.000 1.277 182 c CA -0.900 55.544 56.329 0.191 0.000 1.787 182 c CB 1.810 44.403 42.510 0.137 0.000 2.233 182 c HN 0.496 nan 8.230 nan 0.000 0.495 183 W N 0.857 122.182 121.300 0.041 0.000 3.256 183 W HA 0.489 5.149 4.660 0.000 0.000 0.324 183 W C -0.526 176.027 176.519 0.057 0.000 1.196 183 W CA 0.116 57.487 57.345 0.043 0.000 1.206 183 W CB 1.928 31.401 29.460 0.021 0.000 1.385 183 W HN 1.205 nan 8.180 nan 0.000 0.522 184 S N 1.019 116.403 115.700 -0.526 0.000 3.522 184 S HA -0.198 4.272 4.470 0.000 0.000 0.829 184 S C -1.560 172.972 174.600 -0.112 0.000 1.219 184 S CA -0.232 57.760 58.200 -0.347 0.000 1.016 184 S CB -1.284 61.823 63.200 -0.155 0.000 0.587 184 S HN 0.821 nan 8.310 nan 0.000 0.357 185 V N 2.440 122.296 119.914 -0.097 0.000 2.448 185 V HA 0.636 4.756 4.120 0.000 0.000 0.295 185 V C 0.171 176.276 176.094 0.019 0.000 1.025 185 V CA -0.605 61.658 62.300 -0.062 0.000 0.859 185 V CB 1.459 33.124 31.823 -0.263 0.000 0.988 185 V HN 0.774 nan 8.190 nan 0.000 0.431 186 I N 6.849 127.481 120.570 0.102 0.000 2.405 186 I HA 0.367 4.537 4.170 0.000 0.000 0.280 186 I C -2.547 173.614 176.117 0.074 0.000 1.027 186 I CA -1.917 59.448 61.300 0.109 0.000 1.161 186 I CB 1.872 39.985 38.000 0.188 0.000 1.300 186 I HN 0.403 nan 8.210 nan 0.000 0.463 187 P HA 0.091 nan 4.420 nan 0.000 0.269 187 P C -0.991 176.274 177.300 -0.058 0.000 1.209 187 P CA -0.223 62.898 63.100 0.034 0.000 0.776 187 P CB 0.474 32.191 31.700 0.028 0.000 0.876 188 Q N 4.064 123.783 119.800 -0.136 0.000 2.398 188 Q HA 0.183 4.523 4.340 0.000 0.000 0.251 188 Q C -1.690 174.352 176.000 0.071 0.000 0.999 188 Q CA -1.645 53.992 55.803 -0.276 0.000 0.874 188 Q CB 0.881 29.284 28.738 -0.559 0.000 1.215 188 Q HN 0.347 nan 8.270 nan 0.000 0.470 189 P HA -0.160 nan 4.420 nan 0.000 0.228 189 P C 0.386 177.785 177.300 0.164 0.000 1.151 189 P CA 1.050 64.250 63.100 0.167 0.000 0.770 189 P CB 0.226 32.023 31.700 0.161 0.000 0.786 190 N N -1.078 117.772 118.700 0.250 0.000 2.268 190 N HA 0.033 4.773 4.740 0.000 0.000 0.204 190 N C 0.084 175.676 175.510 0.137 0.000 1.124 190 N CA 0.072 53.230 53.050 0.181 0.000 0.838 190 N CB 0.181 38.791 38.487 0.205 0.000 0.994 190 N HN 0.071 nan 8.380 nan 0.000 0.489 191 R N 0.539 121.106 120.500 0.111 0.000 2.564 191 R HA 0.285 4.625 4.340 0.000 0.000 0.284 191 R C -1.867 174.469 176.300 0.059 0.000 1.031 191 R CA -1.462 54.678 56.100 0.068 0.000 0.904 191 R CB 2.518 32.842 30.300 0.040 0.000 1.199 191 R HN -0.104 nan 8.270 nan 0.000 0.443 192 P HA -0.225 nan 4.420 nan 0.000 0.215 192 P C -0.250 177.104 177.300 0.090 0.000 1.163 192 P CA 1.686 64.828 63.100 0.070 0.000 0.894 192 P CB 0.262 32.001 31.700 0.066 0.000 0.791 193 R N -1.436 119.106 120.500 0.069 0.000 2.638 193 R HA 0.595 4.935 4.340 0.000 0.000 0.261 193 R C -0.876 175.438 176.300 0.023 0.000 1.515 193 R CA -0.372 55.775 56.100 0.079 0.000 1.623 193 R CB 0.222 30.565 30.300 0.072 0.000 1.347 193 R HN -0.162 nan 8.270 nan 0.000 0.705 194 S N 1.531 117.243 115.700 0.020 0.000 2.548 194 S HA 0.811 5.281 4.470 0.000 0.000 0.286 194 S C -0.955 173.624 174.600 -0.034 0.000 1.098 194 S CA -0.701 57.434 58.200 -0.109 0.000 0.930 194 S CB 1.328 64.447 63.200 -0.135 0.000 1.070 194 S HN 0.449 nan 8.310 nan 0.000 0.480 195 F N -0.678 119.187 119.950 -0.143 0.000 2.711 195 F HA 0.823 5.350 4.527 0.000 0.000 0.313 195 F C -1.310 174.409 175.800 -0.134 0.000 1.141 195 F CA -1.374 56.535 58.000 -0.153 0.000 0.941 195 F CB 1.026 39.962 39.000 -0.107 0.000 1.349 195 F HN 0.407 nan 8.300 nan 0.000 0.464 196 M N 1.152 120.833 119.600 0.135 0.000 2.644 196 M HA 0.674 5.154 4.480 0.000 0.000 0.304 196 M C -0.990 175.423 176.300 0.188 0.000 1.215 196 M CA -0.788 54.557 55.300 0.074 0.000 0.871 196 M CB 2.600 35.206 32.600 0.011 0.000 1.740 196 M HN 0.828 nan 8.290 nan 0.000 0.464 197 T N 1.170 115.803 114.554 0.132 0.000 2.933 197 T HA 0.667 5.017 4.350 0.000 0.000 0.305 197 T C -1.270 173.488 174.700 0.097 0.000 1.092 197 T CA -0.630 61.549 62.100 0.132 0.000 1.008 197 T CB 0.977 69.932 68.868 0.146 0.000 1.102 197 T HN 0.551 nan 8.240 nan 0.000 0.469 198 I N 3.807 124.444 120.570 0.112 0.000 2.441 198 I HA 0.360 4.530 4.170 0.000 0.000 0.287 198 I C 0.417 176.605 176.117 0.118 0.000 1.049 198 I CA -0.540 60.821 61.300 0.102 0.000 1.381 198 I CB 0.521 38.595 38.000 0.124 0.000 1.409 198 I HN 0.588 nan 8.210 nan 0.000 0.523 199 c N 3.479 122.113 118.600 0.057 0.000 2.486 199 c HA 0.464 5.034 4.570 0.000 0.000 0.348 199 c C 1.586 175.653 174.090 -0.038 0.000 1.203 199 c CA -0.682 55.661 56.329 0.024 0.000 1.911 199 c CB 1.342 43.848 42.510 -0.007 0.000 2.340 199 c HN 0.970 nan 8.230 nan 0.000 0.511 200 G N 0.495 109.272 108.800 -0.039 0.000 3.186 200 G HA2 0.001 3.961 3.960 0.000 0.000 0.214 200 G HA3 0.001 3.961 3.960 0.000 0.000 0.214 200 G C 0.533 175.346 174.900 -0.144 0.000 1.222 200 G CA 0.684 45.734 45.100 -0.083 0.000 0.921 200 G HN 0.933 nan 8.290 nan 0.000 0.504 201 D N -2.106 118.183 120.400 -0.184 0.000 2.469 201 D HA 0.168 4.808 4.640 0.000 0.000 0.213 201 D C 1.473 177.569 176.300 -0.339 0.000 1.135 201 D CA 0.225 54.102 54.000 -0.206 0.000 0.834 201 D CB -0.349 40.369 40.800 -0.136 0.000 1.009 201 D HN 0.330 nan 8.370 nan 0.000 0.507 202 G N -0.440 108.036 108.800 -0.539 0.000 2.136 202 G HA2 -0.070 3.890 3.960 0.000 0.000 0.242 202 G HA3 -0.070 3.890 3.960 0.000 0.000 0.242 202 G C 0.527 175.086 174.900 -0.568 0.000 0.989 202 G CA 0.074 44.579 45.100 -0.992 0.000 0.682 202 G HN 0.835 nan 8.290 nan 0.000 0.522 203 G N -1.274 107.351 108.800 -0.293 0.000 3.013 203 G HA2 0.774 4.734 3.960 0.000 0.000 0.278 203 G HA3 0.774 4.734 3.960 0.000 0.000 0.278 203 G C -0.727 174.133 174.900 -0.067 0.000 1.353 203 G CA -1.162 43.853 45.100 -0.142 0.000 1.043 203 G HN 0.653 nan 8.290 nan 0.000 0.523 204 L N 0.183 121.386 121.223 -0.033 0.000 2.362 204 L HA 0.437 4.777 4.340 0.000 0.000 0.275 204 L C -1.024 175.840 176.870 -0.011 0.000 0.998 204 L CA -0.861 53.974 54.840 -0.008 0.000 0.820 204 L CB 2.101 44.166 42.059 0.011 0.000 1.270 204 L HN 0.316 nan 8.230 nan 0.000 0.415 205 L N 3.054 124.273 121.223 -0.006 0.000 2.257 205 L HA 0.464 4.804 4.340 0.000 0.000 0.290 205 L C -0.069 176.761 176.870 -0.067 0.000 1.044 205 L CA 0.398 55.220 54.840 -0.029 0.000 0.810 205 L CB 1.358 43.410 42.059 -0.011 0.000 1.193 205 L HN 0.491 nan 8.230 nan 0.000 0.425 206 T N 6.417 120.906 114.554 -0.108 0.000 2.845 206 T HA 0.574 4.924 4.350 0.000 0.000 0.288 206 T C -0.157 174.364 174.700 -0.298 0.000 0.980 206 T CA -0.224 61.763 62.100 -0.189 0.000 1.071 206 T CB 0.810 69.596 68.868 -0.137 0.000 0.941 206 T HN 0.334 nan 8.240 nan 0.000 0.487 207 I N 3.889 124.121 120.570 -0.564 0.000 2.447 207 I HA 0.355 4.525 4.170 0.000 0.000 0.287 207 I C -0.476 175.231 176.117 -0.684 0.000 1.023 207 I CA -0.823 60.057 61.300 -0.699 0.000 1.083 207 I CB 1.757 39.079 38.000 -1.130 0.000 1.245 207 I HN 0.547 nan 8.210 nan 0.000 0.434 208 N N 7.400 125.868 118.700 -0.387 0.000 2.443 208 N HA 0.515 5.255 4.740 0.000 0.000 0.269 208 N C -0.550 174.828 175.510 -0.220 0.000 0.985 208 N CA -0.509 52.379 53.050 -0.270 0.000 0.921 208 N CB 2.690 41.075 38.487 -0.171 0.000 1.195 208 N HN 0.440 nan 8.380 nan 0.000 0.492 209 L N 0.702 121.800 121.223 -0.208 0.000 2.399 209 L HA 0.501 4.841 4.340 0.000 0.000 0.266 209 L C 1.542 178.314 176.870 -0.164 0.000 1.114 209 L CA -0.670 54.040 54.840 -0.217 0.000 0.804 209 L CB 0.684 42.540 42.059 -0.338 0.000 1.146 209 L HN 0.432 nan 8.230 nan 0.000 0.451 210 G N 0.017 108.727 108.800 -0.150 0.000 2.543 210 G HA2 0.173 4.133 3.960 0.000 0.000 0.290 210 G HA3 0.173 4.133 3.960 0.000 0.000 0.290 210 G C 0.417 175.286 174.900 -0.052 0.000 1.310 210 G CA -0.367 44.685 45.100 -0.080 0.000 1.025 210 G HN 0.794 nan 8.290 nan 0.000 0.502 211 E N -0.619 119.591 120.200 0.017 0.000 2.209 211 E HA -0.119 4.231 4.350 0.000 0.000 0.196 211 E C 1.124 177.829 176.600 0.175 0.000 0.993 211 E CA 1.040 57.497 56.400 0.095 0.000 0.819 211 E CB 0.206 29.948 29.700 0.071 0.000 0.745 211 E HN 0.393 nan 8.360 nan 0.000 0.477 212 D N -1.540 118.920 120.400 0.101 0.000 2.350 212 D HA 0.044 4.684 4.640 0.000 0.000 0.213 212 D C 1.211 177.607 176.300 0.160 0.000 1.031 212 D CA 0.856 54.943 54.000 0.145 0.000 0.861 212 D CB 1.118 41.959 40.800 0.069 0.000 0.926 212 D HN 0.320 nan 8.370 nan 0.000 0.520 213 G N 0.893 109.621 108.800 -0.121 0.000 2.192 213 G HA2 -0.219 3.741 3.960 0.000 0.000 0.193 213 G HA3 -0.219 3.741 3.960 0.000 0.000 0.193 213 G C 0.289 174.987 174.900 -0.336 0.000 0.999 213 G CA -0.421 44.352 45.100 -0.544 0.000 0.659 213 G HN 0.252 nan 8.290 nan 0.000 0.503 214 K N 0.465 120.757 120.400 -0.181 0.000 2.087 214 K HA 0.609 4.929 4.320 0.000 0.000 0.255 214 K C 0.632 177.152 176.600 -0.133 0.000 0.988 214 K CA -0.785 55.425 56.287 -0.129 0.000 0.915 214 K CB 2.206 34.663 32.500 -0.071 0.000 1.043 214 K HN 0.017 nan 8.250 nan 0.000 0.457 215 V N 2.528 122.377 119.914 -0.108 0.000 2.509 215 V HA -0.089 4.031 4.120 0.000 0.000 0.297 215 V C 1.028 177.065 176.094 -0.096 0.000 1.014 215 V CA 0.631 62.863 62.300 -0.113 0.000 1.127 215 V CB 0.396 32.164 31.823 -0.092 0.000 0.925 215 V HN 1.015 nan 8.190 nan 0.000 0.480 216 A N 4.292 127.048 122.820 -0.106 0.000 2.014 216 A HA 0.441 4.761 4.320 0.000 0.000 0.210 216 A C 0.916 178.455 177.584 -0.075 0.000 1.188 216 A CA 0.821 52.810 52.037 -0.079 0.000 0.731 216 A CB 0.204 19.158 19.000 -0.076 0.000 0.858 216 A HN 1.139 nan 8.150 nan 0.000 0.464 217 S N -1.040 114.602 115.700 -0.097 0.000 2.578 217 S HA 0.545 5.015 4.470 0.000 0.000 0.272 217 S C -1.283 173.246 174.600 -0.117 0.000 1.145 217 S CA -0.427 57.720 58.200 -0.088 0.000 0.835 217 S CB 0.829 63.987 63.200 -0.070 0.000 1.104 217 S HN 0.903 nan 8.310 nan 0.000 0.458 218 Q N 0.074 119.815 119.800 -0.098 0.000 2.472 218 Q HA 0.781 5.121 4.340 0.000 0.000 0.281 218 Q C -1.307 174.647 176.000 -0.077 0.000 0.997 218 Q CA -0.930 54.806 55.803 -0.112 0.000 0.828 218 Q CB 1.763 30.430 28.738 -0.118 0.000 1.443 218 Q HN 1.208 nan 8.270 nan 0.000 0.390 219 S N 0.768 116.424 115.700 -0.074 0.000 2.697 219 S HA 0.747 5.217 4.470 0.000 0.000 0.289 219 S C -0.976 173.598 174.600 -0.044 0.000 1.149 219 S CA -1.021 57.150 58.200 -0.048 0.000 0.850 219 S CB 2.428 65.607 63.200 -0.035 0.000 1.151 219 S HN 0.692 nan 8.310 nan 0.000 0.491 220 R N 1.600 122.082 120.500 -0.031 0.000 2.468 220 R HA 0.426 4.766 4.340 0.000 0.000 0.302 220 R C 0.066 176.354 176.300 -0.020 0.000 1.041 220 R CA -0.219 55.863 56.100 -0.028 0.000 0.899 220 R CB 1.704 31.985 30.300 -0.031 0.000 1.167 220 R HN 1.005 nan 8.270 nan 0.000 0.483 221 S N 2.521 118.214 115.700 -0.011 0.000 2.589 221 S HA 0.034 4.504 4.470 0.000 0.000 0.256 221 S C 0.347 174.940 174.600 -0.012 0.000 1.383 221 S CA -0.094 58.107 58.200 0.002 0.000 0.983 221 S CB 0.901 64.114 63.200 0.021 0.000 0.908 221 S HN 0.469 nan 8.310 nan 0.000 0.572 222 K N 0.199 120.599 120.400 -0.001 0.000 2.140 222 K HA 0.172 4.492 4.320 0.000 0.000 0.237 222 K C 0.350 176.929 176.600 -0.034 0.000 1.045 222 K CA -0.541 55.739 56.287 -0.013 0.000 0.896 222 K CB 0.185 32.689 32.500 0.006 0.000 1.122 222 K HN 0.703 nan 8.250 nan 0.000 0.503 223 Q N 1.516 121.283 119.800 -0.055 0.000 2.274 223 Q HA -0.069 4.271 4.340 0.000 0.000 0.280 223 Q C 0.490 176.452 176.000 -0.064 0.000 1.047 223 Q CA 0.226 55.965 55.803 -0.108 0.000 0.907 223 Q CB 0.604 29.271 28.738 -0.119 0.000 1.171 223 Q HN 0.575 nan 8.270 nan 0.000 0.381 224 M N 5.164 124.704 119.600 -0.101 0.000 2.552 224 M HA 0.185 4.665 4.480 0.000 0.000 0.264 224 M C -0.779 175.498 176.300 -0.039 0.000 1.159 224 M CA 0.540 55.852 55.300 0.020 0.000 1.176 224 M CB 0.620 33.265 32.600 0.076 0.000 1.327 224 M HN 0.587 nan 8.290 nan 0.000 0.481 225 F N -1.707 118.031 119.950 -0.352 0.000 2.643 225 F HA 0.608 5.135 4.527 0.000 0.000 0.314 225 F C -0.798 174.842 175.800 -0.267 0.000 1.096 225 F CA -1.338 56.342 58.000 -0.535 0.000 0.953 225 F CB 0.965 39.355 39.000 -1.015 0.000 1.345 225 F HN -0.250 nan 8.300 nan 0.000 0.468 226 S N 1.656 117.335 115.700 -0.035 0.000 2.422 226 S HA 0.308 4.778 4.470 0.000 0.000 0.283 226 S C 0.782 175.384 174.600 0.003 0.000 1.163 226 S CA -0.515 57.644 58.200 -0.068 0.000 1.054 226 S CB 0.584 63.801 63.200 0.029 0.000 0.967 226 S HN 0.638 nan 8.310 nan 0.000 0.499 227 V N 6.359 126.157 119.914 -0.192 0.000 2.392 227 V HA -0.162 3.958 4.120 0.000 0.000 0.249 227 V C 2.504 178.574 176.094 -0.040 0.000 1.059 227 V CA 2.259 64.514 62.300 -0.075 0.000 1.051 227 V CB -0.605 31.112 31.823 -0.177 0.000 0.658 227 V HN 0.880 nan 8.190 nan 0.000 0.455 228 K N -0.299 120.069 120.400 -0.053 0.000 2.078 228 K HA -0.107 4.213 4.320 0.000 0.000 0.203 228 K C 1.697 178.298 176.600 0.001 0.000 1.043 228 K CA 1.378 57.639 56.287 -0.042 0.000 0.960 228 K CB -0.078 32.398 32.500 -0.042 0.000 0.761 228 K HN 0.394 nan 8.250 nan 0.000 0.448 229 D N 0.336 120.753 120.400 0.029 0.000 2.323 229 D HA -0.055 4.585 4.640 0.000 0.000 0.209 229 D C -0.176 176.232 176.300 0.180 0.000 0.973 229 D CA 0.922 54.961 54.000 0.064 0.000 0.874 229 D CB 0.293 41.110 40.800 0.029 0.000 0.930 229 D HN 0.192 nan 8.370 nan 0.000 0.521 230 D N -0.214 120.305 120.400 0.198 0.000 3.118 230 D HA 0.102 4.742 4.640 0.000 0.000 0.259 230 D C -2.751 173.609 176.300 0.101 0.000 1.292 230 D CA -1.379 52.798 54.000 0.296 0.000 0.784 230 D CB 1.113 42.123 40.800 0.350 0.000 1.413 230 D HN -0.130 nan 8.370 nan 0.000 0.583 231 P HA 0.191 nan 4.420 nan 0.000 0.268 231 P C 0.285 177.281 177.300 -0.507 0.000 1.204 231 P CA -0.302 62.557 63.100 -0.402 0.000 0.768 231 P CB 0.933 32.169 31.700 -0.773 0.000 0.842 232 I N -0.788 119.355 120.570 -0.712 0.000 2.676 232 I HA 0.497 4.667 4.170 0.000 0.000 0.309 232 I C -0.273 175.723 176.117 -0.202 0.000 0.990 232 I CA -1.278 59.770 61.300 -0.420 0.000 1.168 232 I CB 0.652 38.245 38.000 -0.677 0.000 1.343 232 I HN -0.008 nan 8.210 nan 0.000 0.482 233 F N 3.378 123.356 119.950 0.046 0.000 2.427 233 F HA 0.313 4.840 4.527 0.000 0.000 0.352 233 F C 1.556 177.448 175.800 0.154 0.000 1.100 233 F CA -0.603 57.472 58.000 0.125 0.000 1.191 233 F CB 1.161 40.244 39.000 0.139 0.000 1.128 233 F HN 0.496 nan 8.300 nan 0.000 0.533 234 I N 0.774 121.497 120.570 0.256 0.000 2.700 234 I HA -0.023 4.147 4.170 0.000 0.000 0.261 234 I C 1.066 177.397 176.117 0.357 0.000 1.219 234 I CA 0.319 61.775 61.300 0.260 0.000 1.463 234 I CB -0.749 37.333 38.000 0.136 0.000 1.092 234 I HN 0.458 nan 8.210 nan 0.000 0.452 235 A N 4.210 127.249 122.820 0.364 0.000 2.491 235 A HA 0.413 4.733 4.320 0.000 0.000 0.261 235 A C -2.217 175.450 177.584 0.139 0.000 1.101 235 A CA -0.926 51.282 52.037 0.284 0.000 0.772 235 A CB -0.581 18.595 19.000 0.294 0.000 1.043 235 A HN 0.303 nan 8.150 nan 0.000 0.501 236 P HA 0.512 nan 4.420 nan 0.000 0.287 236 P C -0.885 176.292 177.300 -0.206 0.000 1.279 236 P CA -0.587 62.282 63.100 -0.384 0.000 0.867 236 P CB 1.955 33.413 31.700 -0.403 0.000 1.127 237 A N 2.975 125.648 122.820 -0.246 0.000 2.540 237 A HA 0.385 4.705 4.320 0.000 0.000 0.340 237 A C -0.441 177.099 177.584 -0.073 0.000 1.424 237 A CA -0.534 51.472 52.037 -0.051 0.000 0.940 237 A CB -0.668 18.371 19.000 0.066 0.000 1.149 237 A HN 0.479 nan 8.150 nan 0.000 0.505 238 L N 2.411 123.609 121.223 -0.042 0.000 2.278 238 L HA 0.342 4.682 4.340 0.000 0.000 0.287 238 L C 0.036 176.916 176.870 0.018 0.000 1.072 238 L CA 0.273 55.111 54.840 -0.004 0.000 0.819 238 L CB 0.429 42.514 42.059 0.044 0.000 1.176 238 L HN 0.669 nan 8.230 nan 0.000 0.435 239 D N 2.449 122.839 120.400 -0.016 0.000 2.539 239 D HA 0.120 4.760 4.640 0.000 0.000 0.276 239 D C 0.616 176.912 176.300 -0.006 0.000 1.206 239 D CA -0.321 53.662 54.000 -0.028 0.000 1.081 239 D CB 1.273 42.023 40.800 -0.083 0.000 1.142 239 D HN 0.545 nan 8.370 nan 0.000 0.595 240 K N -0.705 119.673 120.400 -0.038 0.000 2.296 240 K HA -0.079 4.241 4.320 0.000 0.000 0.200 240 K C 0.021 176.582 176.600 -0.065 0.000 1.048 240 K CA 1.074 57.360 56.287 -0.001 0.000 0.966 240 K CB 0.222 32.715 32.500 -0.011 0.000 0.754 240 K HN 0.327 nan 8.250 nan 0.000 0.466 241 D N -0.197 119.985 120.400 -0.364 0.000 2.712 241 D HA 0.053 4.693 4.640 0.000 0.000 0.300 241 D C -0.942 174.447 176.300 -1.518 0.000 1.521 241 D CA -0.456 52.976 54.000 -0.947 0.000 0.790 241 D CB -0.006 40.530 40.800 -0.440 0.000 1.155 241 D HN 0.231 nan 8.370 nan 0.000 0.456 242 K N -1.260 118.475 120.400 -1.109 0.000 2.639 242 K HA 0.725 5.045 4.320 0.000 0.000 0.279 242 K C -1.982 174.491 176.600 -0.211 0.000 0.976 242 K CA -1.019 54.911 56.287 -0.595 0.000 0.861 242 K CB 1.313 33.586 32.500 -0.379 0.000 1.436 242 K HN 0.001 nan 8.250 nan 0.000 0.400 243 A N 2.081 124.888 122.820 -0.023 0.000 2.371 243 A HA 0.625 4.945 4.320 0.000 0.000 0.311 243 A C -1.324 176.122 177.584 -0.230 0.000 1.068 243 A CA -0.760 51.200 52.037 -0.128 0.000 0.744 243 A CB 0.808 19.860 19.000 0.085 0.000 1.239 243 A HN 0.687 nan 8.150 nan 0.000 0.435 244 H N 1.049 120.034 119.070 -0.143 0.000 2.457 244 H HA 0.653 5.209 4.556 0.000 0.000 0.335 244 H C -1.382 173.783 175.328 -0.272 0.000 1.115 244 H CA -0.249 55.807 56.048 0.013 0.000 1.219 244 H CB 1.253 31.065 29.762 0.084 0.000 1.471 244 H HN 0.523 nan 8.280 nan 0.000 0.491 245 F N 0.513 120.625 119.950 0.270 0.000 2.577 245 F HA 0.404 4.931 4.527 0.000 0.000 0.318 245 F C 0.129 176.020 175.800 0.151 0.000 1.065 245 F CA -1.135 56.977 58.000 0.187 0.000 0.929 245 F CB 1.718 40.805 39.000 0.146 0.000 1.237 245 F HN 0.232 nan 8.300 nan 0.000 0.468 246 V N -0.587 119.505 119.914 0.298 0.000 2.628 246 V HA 0.870 4.990 4.120 0.000 0.000 0.306 246 V C -0.270 176.046 176.094 0.371 0.000 1.045 246 V CA -0.851 61.568 62.300 0.197 0.000 0.905 246 V CB 1.130 32.961 31.823 0.012 0.000 0.997 246 V HN 0.854 nan 8.190 nan 0.000 0.436 247 S N 2.792 118.670 115.700 0.298 0.000 2.687 247 S HA 0.469 4.939 4.470 0.000 0.000 0.283 247 S C 0.631 175.436 174.600 0.343 0.000 1.170 247 S CA -0.532 57.844 58.200 0.293 0.000 1.008 247 S CB 0.748 64.118 63.200 0.283 0.000 1.026 247 S HN 0.721 nan 8.310 nan 0.000 0.541 248 Y N -0.322 119.874 120.300 -0.173 0.000 2.298 248 Y HA -0.207 4.343 4.550 0.000 0.000 0.287 248 Y C 0.850 176.500 175.900 -0.417 0.000 1.164 248 Y CA 1.239 59.111 58.100 -0.379 0.000 1.229 248 Y CB -0.281 37.651 38.460 -0.880 0.000 0.977 248 Y HN 0.723 nan 8.280 nan 0.000 0.538 249 Y N -0.992 119.439 120.300 0.218 0.000 2.607 249 Y HA 0.360 4.910 4.550 0.000 0.000 0.266 249 Y C 1.328 177.263 175.900 0.060 0.000 1.178 249 Y CA 0.008 58.175 58.100 0.112 0.000 1.226 249 Y CB 0.606 39.120 38.460 0.090 0.000 1.144 249 Y HN 0.080 nan 8.280 nan 0.000 0.528 250 G N 0.722 109.599 108.800 0.129 0.000 2.160 250 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 250 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 250 G C -0.281 174.589 174.900 -0.049 0.000 1.022 250 G CA -0.278 44.832 45.100 0.017 0.000 0.741 250 G HN 0.336 nan 8.290 nan 0.000 0.508 251 N N -1.036 117.649 118.700 -0.024 0.000 2.477 251 N HA 0.680 5.420 4.740 0.000 0.000 0.284 251 N C -0.151 175.151 175.510 -0.346 0.000 1.182 251 N CA -0.312 52.620 53.050 -0.198 0.000 0.949 251 N CB 2.106 40.535 38.487 -0.096 0.000 1.204 251 N HN 0.098 nan 8.380 nan 0.000 0.526 252 V N 1.772 121.254 119.914 -0.720 0.000 2.540 252 V HA 0.455 4.575 4.120 0.000 0.000 0.302 252 V C -1.109 174.720 176.094 -0.440 0.000 1.035 252 V CA -0.619 61.289 62.300 -0.653 0.000 0.873 252 V CB 0.815 31.825 31.823 -1.356 0.000 0.992 252 V HN 0.519 nan 8.190 nan 0.000 0.428 253 Y N 1.680 122.080 120.300 0.168 0.000 2.524 253 Y HA 0.757 5.307 4.550 0.000 0.000 0.344 253 Y C 0.412 176.603 175.900 0.485 0.000 1.012 253 Y CA -0.589 57.693 58.100 0.302 0.000 1.068 253 Y CB 2.545 41.140 38.460 0.225 0.000 1.249 253 Y HN 0.713 nan 8.280 nan 0.000 0.468 254 S N 0.517 116.582 115.700 0.608 0.000 2.556 254 S HA 0.908 5.378 4.470 0.000 0.000 0.271 254 S C -1.451 173.395 174.600 0.409 0.000 1.135 254 S CA -0.937 57.596 58.200 0.556 0.000 0.858 254 S CB 1.781 65.322 63.200 0.569 0.000 1.114 254 S HN 0.970 nan 8.310 nan 0.000 0.468 255 A N 1.609 124.662 122.820 0.388 0.000 2.360 255 A HA 0.587 4.907 4.320 0.000 0.000 0.309 255 A C -0.727 177.005 177.584 0.247 0.000 1.311 255 A CA -0.523 51.708 52.037 0.324 0.000 0.805 255 A CB 0.467 19.702 19.000 0.392 0.000 1.144 255 A HN 0.814 nan 8.150 nan 0.000 0.486 256 D N 3.035 123.517 120.400 0.137 0.000 2.336 256 D HA 0.288 4.928 4.640 0.000 0.000 0.249 256 D C -0.256 176.079 176.300 0.059 0.000 1.213 256 D CA -0.135 53.858 54.000 -0.011 0.000 0.870 256 D CB 0.303 41.101 40.800 -0.003 0.000 1.076 256 D HN 0.436 nan 8.370 nan 0.000 0.483 257 F N 1.612 121.587 119.950 0.042 0.000 2.850 257 F HA 0.227 4.754 4.527 0.000 0.000 0.306 257 F C 1.567 177.380 175.800 0.022 0.000 1.162 257 F CA -0.679 57.341 58.000 0.033 0.000 1.327 257 F CB -0.405 38.617 39.000 0.037 0.000 0.953 257 F HN 0.172 nan 8.300 nan 0.000 0.507 258 S N -0.573 115.079 115.700 -0.080 0.000 2.428 258 S HA 0.217 4.687 4.470 0.000 0.000 0.230 258 S C 1.289 175.908 174.600 0.032 0.000 1.014 258 S CA 0.419 58.589 58.200 -0.050 0.000 0.957 258 S CB -0.733 62.413 63.200 -0.089 0.000 0.784 258 S HN 0.510 nan 8.310 nan 0.000 0.499 259 G N 0.411 109.240 108.800 0.048 0.000 2.532 259 G HA2 0.350 4.310 3.960 0.000 0.000 0.291 259 G HA3 0.350 4.310 3.960 0.000 0.000 0.291 259 G C -0.047 174.896 174.900 0.072 0.000 1.349 259 G CA -0.242 44.888 45.100 0.050 0.000 1.038 259 G HN 0.134 nan 8.290 nan 0.000 0.518 260 D N -0.350 120.080 120.400 0.049 0.000 2.103 260 D HA -0.020 4.620 4.640 0.000 0.000 0.199 260 D C 0.502 176.828 176.300 0.043 0.000 0.978 260 D CA 1.103 55.127 54.000 0.041 0.000 0.829 260 D CB 0.382 41.195 40.800 0.022 0.000 0.981 260 D HN 0.412 nan 8.370 nan 0.000 0.464 261 E N 0.861 121.086 120.200 0.043 0.000 2.151 261 E HA 0.293 4.643 4.350 0.000 0.000 0.275 261 E C -0.549 176.092 176.600 0.067 0.000 0.936 261 E CA -0.552 55.873 56.400 0.042 0.000 0.777 261 E CB 2.951 32.666 29.700 0.025 0.000 1.108 261 E HN -0.203 nan 8.360 nan 0.000 0.401 262 V N 4.221 124.185 119.914 0.084 0.000 2.644 262 V HA -0.096 4.024 4.120 0.000 0.000 0.305 262 V C 0.326 176.478 176.094 0.097 0.000 1.053 262 V CA 0.539 62.911 62.300 0.121 0.000 1.186 262 V CB -0.148 31.750 31.823 0.125 0.000 0.895 262 V HN 0.493 nan 8.190 nan 0.000 0.490 263 K N 4.628 125.093 120.400 0.108 0.000 2.293 263 K HA 0.492 4.812 4.320 0.000 0.000 0.267 263 K C -0.562 176.114 176.600 0.126 0.000 1.010 263 K CA -0.451 55.892 56.287 0.095 0.000 0.875 263 K CB 1.748 34.294 32.500 0.076 0.000 1.106 263 K HN 0.601 nan 8.250 nan 0.000 0.450 264 V N -0.668 119.322 119.914 0.127 0.000 2.472 264 V HA 0.607 4.727 4.120 0.000 0.000 0.290 264 V C -0.361 175.848 176.094 0.191 0.000 1.037 264 V CA -0.598 61.805 62.300 0.171 0.000 0.908 264 V CB 1.692 33.602 31.823 0.145 0.000 0.985 264 V HN 0.593 nan 8.190 nan 0.000 0.454 265 D N 1.353 121.907 120.400 0.257 0.000 2.570 265 D HA 0.873 5.513 4.640 0.000 0.000 0.244 265 D C -0.118 176.386 176.300 0.340 0.000 1.178 265 D CA 0.916 55.069 54.000 0.255 0.000 0.881 265 D CB 2.268 43.184 40.800 0.193 0.000 1.453 265 D HN 1.369 nan 8.370 nan 0.000 0.447 266 G N 0.774 109.728 108.800 0.257 0.000 2.351 266 G HA2 0.290 4.250 3.960 0.000 0.000 0.353 266 G HA3 0.290 4.250 3.960 0.000 0.000 0.353 266 G C -3.030 171.911 174.900 0.067 0.000 1.358 266 G CA -0.729 44.417 45.100 0.077 0.000 0.995 266 G HN 0.445 nan 8.290 nan 0.000 0.611 267 P HA 0.731 nan 4.420 nan 0.000 0.287 267 P C -1.083 176.199 177.300 -0.030 0.000 1.292 267 P CA -0.700 62.122 63.100 -0.464 0.000 0.879 267 P CB 1.408 32.742 31.700 -0.610 0.000 1.214 268 W N -0.847 120.329 121.300 -0.206 0.000 3.097 268 W HA 0.470 5.130 4.660 -0.000 0.000 0.335 268 W C -1.379 175.097 176.519 -0.072 0.000 1.114 268 W CA -1.028 56.258 57.345 -0.098 0.000 1.231 268 W CB 0.798 30.211 29.460 -0.079 0.000 1.388 268 W HN 0.277 nan 8.180 nan 0.000 0.485 269 S N 2.188 117.931 115.700 0.072 0.000 2.548 269 S HA 0.292 4.762 4.470 0.000 0.000 0.277 269 S C 0.799 175.368 174.600 -0.051 0.000 1.315 269 S CA -0.401 57.773 58.200 -0.043 0.000 1.050 269 S CB 0.780 64.012 63.200 0.055 0.000 0.918 269 S HN 0.543 nan 8.310 nan 0.000 0.497 270 L N 4.400 125.529 121.223 -0.157 0.000 2.599 270 L HA 0.253 4.593 4.340 0.000 0.000 0.230 270 L C -0.169 176.821 176.870 0.201 0.000 1.141 270 L CA 0.265 55.082 54.840 -0.039 0.000 0.877 270 L CB -0.254 41.772 42.059 -0.056 0.000 1.009 270 L HN 0.466 nan 8.230 nan 0.000 0.447 271 L N -0.205 121.114 121.223 0.161 0.000 2.330 271 L HA 0.418 4.758 4.340 0.000 0.000 0.271 271 L C -0.494 176.446 176.870 0.118 0.000 1.013 271 L CA -0.917 54.044 54.840 0.201 0.000 0.816 271 L CB 1.405 43.587 42.059 0.206 0.000 1.287 271 L HN 0.071 nan 8.230 nan 0.000 0.435 272 N N -1.289 117.462 118.700 0.085 0.000 2.471 272 N HA 0.231 4.971 4.740 0.000 0.000 0.288 272 N C 0.041 175.593 175.510 0.071 0.000 1.220 272 N CA -0.804 52.275 53.050 0.048 0.000 0.893 272 N CB 0.662 39.142 38.487 -0.011 0.000 1.256 272 N HN 0.419 nan 8.380 nan 0.000 0.534 273 D N 0.042 120.474 120.400 0.054 0.000 2.170 273 D HA -0.231 4.409 4.640 0.000 0.000 0.193 273 D C 1.090 177.438 176.300 0.081 0.000 1.004 273 D CA 1.752 55.788 54.000 0.060 0.000 0.860 273 D CB -0.040 40.784 40.800 0.041 0.000 0.931 273 D HN 0.762 nan 8.370 nan 0.000 0.448 274 E N 0.167 120.413 120.200 0.075 0.000 2.017 274 E HA -0.138 4.212 4.350 0.000 0.000 0.193 274 E C 1.710 178.427 176.600 0.194 0.000 0.997 274 E CA 1.279 57.742 56.400 0.106 0.000 0.804 274 E CB 0.062 29.803 29.700 0.069 0.000 0.757 274 E HN 0.198 nan 8.360 nan 0.000 0.448 275 D N 0.455 120.981 120.400 0.210 0.000 2.133 275 D HA -0.198 4.442 4.640 0.000 0.000 0.195 275 D C 1.735 178.275 176.300 0.400 0.000 0.997 275 D CA 1.250 55.493 54.000 0.405 0.000 0.840 275 D CB -0.188 40.822 40.800 0.350 0.000 0.947 275 D HN 0.174 nan 8.370 nan 0.000 0.452 276 K N 0.682 121.224 120.400 0.237 0.000 2.147 276 K HA -0.048 4.272 4.320 0.000 0.000 0.205 276 K C 2.184 178.872 176.600 0.146 0.000 1.049 276 K CA 1.036 57.427 56.287 0.174 0.000 0.936 276 K CB -0.049 32.521 32.500 0.117 0.000 0.722 276 K HN 0.049 nan 8.250 nan 0.000 0.446 277 A N 2.132 125.040 122.820 0.146 0.000 1.858 277 A HA -0.156 4.164 4.320 0.000 0.000 0.216 277 A C 1.733 179.379 177.584 0.102 0.000 1.190 277 A CA 1.364 53.466 52.037 0.109 0.000 0.617 277 A CB -0.199 18.863 19.000 0.103 0.000 0.827 277 A HN 0.111 nan 8.150 nan 0.000 0.443 278 K N -0.036 120.460 120.400 0.160 0.000 2.555 278 K HA -0.029 4.291 4.320 0.000 0.000 0.193 278 K C -0.321 176.232 176.600 -0.077 0.000 1.032 278 K CA 0.415 56.734 56.287 0.053 0.000 1.004 278 K CB -0.280 32.302 32.500 0.137 0.000 0.804 278 K HN 0.528 nan 8.250 nan 0.000 0.496 279 N N 0.303 119.031 118.700 0.047 0.000 2.740 279 N HA -0.160 4.580 4.740 0.000 0.000 0.248 279 N C -1.091 174.397 175.510 -0.037 0.000 1.062 279 N CA 0.727 53.788 53.050 0.017 0.000 0.704 279 N CB -1.412 37.060 38.487 -0.025 0.000 0.968 279 N HN 0.252 nan 8.380 nan 0.000 0.547 280 W N 0.328 121.618 121.300 -0.018 0.000 2.190 280 W HA 0.386 5.046 4.660 -0.000 0.000 0.330 280 W C 1.075 177.439 176.519 -0.258 0.000 1.299 280 W CA -0.129 57.126 57.345 -0.150 0.000 1.215 280 W CB 0.755 30.164 29.460 -0.085 0.000 1.147 280 W HN 0.047 nan 8.180 nan 0.000 0.563 281 V N 0.833 120.610 119.914 -0.228 0.000 3.120 281 V HA 0.573 4.693 4.120 0.000 0.000 0.303 281 V C -2.818 172.994 176.094 -0.470 0.000 1.238 281 V CA -3.345 58.778 62.300 -0.295 0.000 1.008 281 V CB 1.553 33.244 31.823 -0.220 0.000 1.064 281 V HN 0.249 nan 8.190 nan 0.000 0.434 282 P HA 0.556 nan 4.420 nan 0.000 0.271 282 P C 0.020 177.219 177.300 -0.169 0.000 1.244 282 P CA 0.560 63.475 63.100 -0.308 0.000 0.793 282 P CB 0.660 32.150 31.700 -0.350 0.000 0.984 283 G N -1.232 107.477 108.800 -0.151 0.000 2.702 283 G HA2 0.597 4.557 3.960 0.000 0.000 0.296 283 G HA3 0.597 4.557 3.960 0.000 0.000 0.296 283 G C -0.831 174.044 174.900 -0.042 0.000 1.463 283 G CA 0.015 45.149 45.100 0.056 0.000 0.890 283 G HN 0.808 nan 8.290 nan 0.000 0.534 284 G N -0.361 108.384 108.800 -0.090 0.000 2.298 284 G HA2 0.302 4.262 3.960 0.000 0.000 0.309 284 G HA3 0.302 4.262 3.960 0.000 0.000 0.309 284 G C -0.350 174.389 174.900 -0.269 0.000 1.279 284 G CA 0.230 45.255 45.100 -0.125 0.000 1.042 284 G HN 0.912 nan 8.290 nan 0.000 0.480 285 Y N 0.057 120.445 120.300 0.147 0.000 3.052 285 Y HA 0.390 4.940 4.550 0.000 0.000 0.176 285 Y C 1.719 177.780 175.900 0.267 0.000 0.916 285 Y CA 0.336 58.540 58.100 0.174 0.000 1.720 285 Y CB 0.177 38.518 38.460 -0.197 0.000 1.299 285 Y HN 0.334 nan 8.280 nan 0.000 0.428 286 N N 3.206 122.100 118.700 0.324 0.000 3.178 286 N HA 0.103 4.843 4.740 0.000 0.000 0.300 286 N C 0.964 176.636 175.510 0.270 0.000 1.242 286 N CA 0.163 53.383 53.050 0.282 0.000 1.192 286 N CB 0.131 38.735 38.487 0.195 0.000 1.463 286 N HN 0.503 nan 8.380 nan 0.000 0.539 287 L N -1.094 120.267 121.223 0.230 0.000 2.478 287 L HA 0.145 4.485 4.340 0.000 0.000 0.223 287 L C 0.532 177.310 176.870 -0.153 0.000 1.140 287 L CA 0.378 55.330 54.840 0.185 0.000 0.842 287 L CB -0.070 42.012 42.059 0.037 0.000 0.953 287 L HN -0.075 nan 8.230 nan 0.000 0.452 288 V N -2.027 117.835 119.914 -0.087 0.000 3.103 288 V HA 1.030 5.150 4.120 0.000 0.000 0.318 288 V C 0.045 176.104 176.094 -0.058 0.000 1.114 288 V CA 0.056 62.285 62.300 -0.118 0.000 1.020 288 V CB 1.196 32.977 31.823 -0.070 0.000 1.085 288 V HN 0.142 nan 8.190 nan 0.000 0.446 289 G N 0.760 109.552 108.800 -0.012 0.000 2.720 289 G HA2 0.629 4.589 3.960 0.000 0.000 0.295 289 G HA3 0.629 4.589 3.960 0.000 0.000 0.295 289 G C -2.272 172.713 174.900 0.143 0.000 1.437 289 G CA -0.681 44.442 45.100 0.038 0.000 0.886 289 G HN 1.166 nan 8.290 nan 0.000 0.509 290 L N 0.950 122.252 121.223 0.132 0.000 2.386 290 L HA 0.614 4.954 4.340 0.000 0.000 0.271 290 L C -0.544 176.439 176.870 0.188 0.000 0.993 290 L CA -0.903 54.053 54.840 0.194 0.000 0.819 290 L CB 1.928 44.072 42.059 0.143 0.000 1.294 290 L HN 0.709 nan 8.230 nan 0.000 0.414 291 H N 5.006 124.188 119.070 0.187 0.000 2.638 291 H HA 0.316 4.872 4.556 -0.000 0.000 0.242 291 H C 0.727 176.107 175.328 0.087 0.000 1.610 291 H CA -0.099 56.023 56.048 0.122 0.000 1.275 291 H CB 0.423 30.315 29.762 0.217 0.000 1.583 291 H HN 0.783 nan 8.280 nan 0.000 0.556 292 R N 1.877 122.302 120.500 -0.126 0.000 2.196 292 R HA -0.298 4.042 4.340 0.000 0.000 0.244 292 R C 2.270 178.509 176.300 -0.102 0.000 1.121 292 R CA 2.286 58.331 56.100 -0.092 0.000 0.930 292 R CB -0.572 29.665 30.300 -0.105 0.000 0.890 292 R HN 0.555 nan 8.270 nan 0.000 0.435 293 A N 0.876 123.534 122.820 -0.271 0.000 1.929 293 A HA -0.303 4.017 4.320 0.000 0.000 0.221 293 A C 2.272 179.904 177.584 0.079 0.000 1.211 293 A CA 2.779 54.749 52.037 -0.111 0.000 0.657 293 A CB -0.755 18.160 19.000 -0.143 0.000 0.827 293 A HN 0.596 nan 8.150 nan 0.000 0.462 294 S N -3.254 112.616 115.700 0.283 0.000 2.492 294 S HA 0.408 4.878 4.470 0.000 0.000 0.218 294 S C 1.504 176.194 174.600 0.151 0.000 1.016 294 S CA 1.118 59.463 58.200 0.242 0.000 0.916 294 S CB 0.131 63.488 63.200 0.262 0.000 0.791 294 S HN 2.137 nan 8.310 nan 0.000 0.513 295 G N 1.389 110.288 108.800 0.166 0.000 2.157 295 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 295 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 295 G C 0.053 175.011 174.900 0.097 0.000 0.979 295 G CA -0.107 45.057 45.100 0.107 0.000 0.650 295 G HN 0.553 nan 8.290 nan 0.000 0.529 296 R N -0.039 120.548 120.500 0.145 0.000 2.389 296 R HA 0.533 4.873 4.340 0.000 0.000 0.295 296 R C 0.473 176.805 176.300 0.053 0.000 1.075 296 R CA -0.145 55.970 56.100 0.024 0.000 1.005 296 R CB 0.759 31.038 30.300 -0.036 0.000 0.987 296 R HN 0.432 nan 8.270 nan 0.000 0.452 297 M N 3.388 122.923 119.600 -0.108 0.000 2.336 297 M HA 0.325 4.805 4.480 0.000 0.000 0.342 297 M C -1.579 174.551 176.300 -0.283 0.000 1.128 297 M CA -0.572 54.710 55.300 -0.031 0.000 1.016 297 M CB 1.025 33.630 32.600 0.008 0.000 1.665 297 M HN 0.410 nan 8.290 nan 0.000 0.445 298 Y N 3.213 123.472 120.300 -0.068 0.000 2.377 298 Y HA 0.692 5.242 4.550 0.000 0.000 0.339 298 Y C -0.619 175.140 175.900 -0.235 0.000 1.011 298 Y CA -0.805 57.207 58.100 -0.146 0.000 1.093 298 Y CB 1.806 40.153 38.460 -0.189 0.000 1.201 298 Y HN 0.405 nan 8.280 nan 0.000 0.455 299 V N 3.756 123.576 119.914 -0.157 0.000 2.733 299 V HA 0.331 4.451 4.120 0.000 0.000 0.306 299 V C -0.831 175.113 176.094 -0.251 0.000 1.084 299 V CA -1.503 60.645 62.300 -0.253 0.000 0.905 299 V CB 1.795 33.511 31.823 -0.178 0.000 1.010 299 V HN 0.582 nan 8.190 nan 0.000 0.424 300 F N 5.095 124.971 119.950 -0.123 0.000 2.467 300 F HA 0.547 5.074 4.527 -0.000 0.000 0.362 300 F C 0.524 176.199 175.800 -0.208 0.000 1.090 300 F CA 0.067 57.998 58.000 -0.115 0.000 1.202 300 F CB 0.847 39.803 39.000 -0.074 0.000 1.113 300 F HN 0.233 nan 8.300 nan 0.000 0.541 301 M N 4.402 123.993 119.600 -0.016 0.000 2.572 301 M HA 0.371 4.851 4.480 0.000 0.000 0.299 301 M C -0.655 175.756 176.300 0.186 0.000 1.205 301 M CA -0.623 54.561 55.300 -0.194 0.000 0.876 301 M CB 2.552 34.593 32.600 -0.933 0.000 1.728 301 M HN 0.624 nan 8.290 nan 0.000 0.458 302 H N -0.197 118.964 119.070 0.151 0.000 2.996 302 H HA 0.668 5.224 4.556 0.000 0.000 0.368 302 H C -3.311 171.832 175.328 -0.310 0.000 1.185 302 H CA -1.731 54.336 56.048 0.031 0.000 1.160 302 H CB 2.145 31.925 29.762 0.028 0.000 1.820 302 H HN 0.293 nan 8.280 nan 0.000 0.547 303 P HA 0.107 nan 4.420 nan 0.000 0.280 303 P C -0.543 176.544 177.300 -0.356 0.000 1.272 303 P CA -0.133 62.357 63.100 -1.016 0.000 0.819 303 P CB 1.038 31.916 31.700 -1.369 0.000 1.122 304 D N -2.123 118.094 120.400 -0.304 0.000 2.746 304 D HA -0.117 4.523 4.640 0.000 0.000 0.236 304 D C 0.819 177.082 176.300 -0.061 0.000 1.129 304 D CA 1.223 55.147 54.000 -0.127 0.000 0.691 304 D CB -1.850 38.904 40.800 -0.076 0.000 1.077 304 D HN 0.649 nan 8.370 nan 0.000 0.432 305 G N 0.369 109.120 108.800 -0.082 0.000 2.664 305 G HA2 0.399 4.359 3.960 0.000 0.000 0.242 305 G HA3 0.399 4.359 3.960 0.000 0.000 0.242 305 G C 0.429 175.317 174.900 -0.020 0.000 1.225 305 G CA 0.529 45.601 45.100 -0.047 0.000 0.849 305 G HN 0.457 nan 8.290 nan 0.000 0.581 306 K N -0.915 119.473 120.400 -0.020 0.000 3.040 306 K HA 0.218 4.538 4.320 0.000 0.000 0.300 306 K C -1.146 175.460 176.600 0.010 0.000 1.092 306 K CA -1.010 55.286 56.287 0.016 0.000 0.831 306 K CB 0.512 33.010 32.500 -0.002 0.000 1.469 306 K HN 0.429 nan 8.250 nan 0.000 0.365 307 E N 0.548 120.785 120.200 0.061 0.000 2.729 307 E HA 0.189 4.539 4.350 0.000 0.000 0.246 307 E C 0.875 177.501 176.600 0.044 0.000 0.984 307 E CA 2.437 58.883 56.400 0.077 0.000 0.951 307 E CB -0.490 29.259 29.700 0.083 0.000 0.914 307 E HN 0.925 nan 8.360 nan 0.000 0.509 308 G N 3.022 111.882 108.800 0.100 0.000 2.148 308 G HA2 -0.253 3.707 3.960 0.000 0.000 0.203 308 G HA3 -0.253 3.707 3.960 0.000 0.000 0.203 308 G C 0.654 175.419 174.900 -0.224 0.000 0.993 308 G CA 0.492 45.626 45.100 0.057 0.000 0.661 308 G HN 0.925 nan 8.290 nan 0.000 0.518 309 T N -2.047 112.281 114.554 -0.376 0.000 3.085 309 T HA 0.223 4.573 4.350 0.000 0.000 0.264 309 T C 1.779 176.185 174.700 -0.490 0.000 1.019 309 T CA 0.879 62.342 62.100 -1.061 0.000 0.910 309 T CB -0.436 67.651 68.868 -1.301 0.000 1.059 309 T HN 0.718 nan 8.240 nan 0.000 0.542 310 H N 1.571 120.445 119.070 -0.327 0.000 2.560 310 H HA 0.171 4.727 4.556 0.000 0.000 0.283 310 H C 0.959 176.253 175.328 -0.057 0.000 1.028 310 H CA 0.593 56.501 56.048 -0.232 0.000 1.221 310 H CB -0.166 29.048 29.762 -0.913 0.000 1.363 310 H HN 0.430 nan 8.280 nan 0.000 0.594 311 K N -0.057 120.137 120.400 -0.344 0.000 2.413 311 K HA 0.140 4.460 4.320 0.000 0.000 0.204 311 K C -0.506 176.050 176.600 -0.073 0.000 1.041 311 K CA -0.560 55.540 56.287 -0.311 0.000 1.082 311 K CB 0.587 32.828 32.500 -0.431 0.000 0.871 311 K HN -0.067 nan 8.250 nan 0.000 0.535 312 F N 2.690 122.427 119.950 -0.355 0.000 2.595 312 F HA 0.076 4.603 4.527 0.000 0.000 0.359 312 F C -1.701 173.927 175.800 -0.288 0.000 1.147 312 F CA -2.304 55.456 58.000 -0.399 0.000 1.341 312 F CB -0.164 38.363 39.000 -0.789 0.000 1.104 312 F HN -0.090 nan 8.300 nan 0.000 0.603 313 P HA 0.113 nan 4.420 nan 0.000 0.270 313 P C -1.240 176.013 177.300 -0.079 0.000 1.227 313 P CA -0.192 62.821 63.100 -0.146 0.000 0.788 313 P CB 0.436 32.031 31.700 -0.174 0.000 0.926 314 A N 1.586 124.329 122.820 -0.129 0.000 2.309 314 A HA 0.483 4.803 4.320 0.000 0.000 0.290 314 A C 1.282 178.923 177.584 0.094 0.000 1.206 314 A CA 0.240 52.278 52.037 0.002 0.000 0.850 314 A CB -0.106 18.835 19.000 -0.099 0.000 1.118 314 A HN 0.551 nan 8.150 nan 0.000 0.523 315 A N 2.767 125.711 122.820 0.206 0.000 1.898 315 A HA 0.210 4.530 4.320 0.000 0.000 0.214 315 A C 0.791 178.555 177.584 0.299 0.000 1.183 315 A CA 1.178 53.360 52.037 0.243 0.000 0.622 315 A CB -0.052 19.127 19.000 0.298 0.000 0.824 315 A HN 0.822 nan 8.150 nan 0.000 0.444 316 E N -1.877 118.527 120.200 0.340 0.000 2.449 316 E HA 0.607 4.957 4.350 0.000 0.000 0.278 316 E C -1.646 175.114 176.600 0.267 0.000 0.992 316 E CA -0.748 55.837 56.400 0.307 0.000 0.807 316 E CB 1.713 31.633 29.700 0.368 0.000 1.350 316 E HN 0.197 nan 8.360 nan 0.000 0.462 317 I N 1.377 122.105 120.570 0.264 0.000 2.362 317 I HA 0.318 4.488 4.170 0.000 0.000 0.289 317 I C -1.022 175.262 176.117 0.278 0.000 0.994 317 I CA -0.696 60.727 61.300 0.205 0.000 1.158 317 I CB 0.793 38.853 38.000 0.100 0.000 1.315 317 I HN 0.280 nan 8.210 nan 0.000 0.451 318 W N 5.745 126.966 121.300 -0.131 0.000 2.417 318 W HA 0.511 5.171 4.660 -0.000 0.000 0.317 318 W C -0.537 175.821 176.519 -0.268 0.000 1.121 318 W CA -0.909 56.316 57.345 -0.201 0.000 1.208 318 W CB 1.372 30.700 29.460 -0.221 0.000 1.253 318 W HN -0.006 nan 8.180 nan 0.000 0.533 319 V N 6.160 125.986 119.914 -0.146 0.000 2.350 319 V HA 0.354 4.474 4.120 0.000 0.000 0.285 319 V C 0.043 175.964 176.094 -0.287 0.000 1.014 319 V CA -0.937 61.120 62.300 -0.406 0.000 0.831 319 V CB 0.692 32.236 31.823 -0.464 0.000 1.000 319 V HN 0.331 nan 8.190 nan 0.000 0.433 320 M N 3.190 122.647 119.600 -0.239 0.000 2.363 320 M HA 0.438 4.918 4.480 0.000 0.000 0.343 320 M C -0.157 176.083 176.300 -0.100 0.000 1.165 320 M CA -0.543 54.700 55.300 -0.095 0.000 1.046 320 M CB 1.423 34.054 32.600 0.052 0.000 1.648 320 M HN 0.562 nan 8.290 nan 0.000 0.452 321 D N 2.395 122.752 120.400 -0.071 0.000 2.479 321 D HA 0.103 4.743 4.640 0.000 0.000 0.218 321 D C 1.049 177.294 176.300 -0.091 0.000 1.131 321 D CA 0.040 53.990 54.000 -0.083 0.000 0.916 321 D CB 0.937 41.680 40.800 -0.095 0.000 1.022 321 D HN 0.782 nan 8.370 nan 0.000 0.515 322 T N 1.667 116.177 114.554 -0.074 0.000 2.760 322 T HA -0.265 4.085 4.350 0.000 0.000 0.269 322 T C 1.603 176.143 174.700 -0.267 0.000 1.047 322 T CA 1.162 63.171 62.100 -0.151 0.000 1.139 322 T CB -0.010 68.757 68.868 -0.170 0.000 0.855 322 T HN 0.332 nan 8.240 nan 0.000 0.471 323 K N 1.082 121.379 120.400 -0.172 0.000 2.001 323 K HA -0.052 4.268 4.320 0.000 0.000 0.208 323 K C 2.876 179.341 176.600 -0.226 0.000 1.048 323 K CA 1.864 58.049 56.287 -0.170 0.000 0.932 323 K CB -0.526 31.915 32.500 -0.099 0.000 0.715 323 K HN 0.667 nan 8.250 nan 0.000 0.437 324 T N -1.508 112.925 114.554 -0.203 0.000 3.067 324 T HA 0.083 4.433 4.350 0.000 0.000 0.261 324 T C 0.446 174.977 174.700 -0.282 0.000 1.110 324 T CA 0.137 62.116 62.100 -0.201 0.000 1.113 324 T CB -0.136 68.651 68.868 -0.135 0.000 0.917 324 T HN 0.158 nan 8.240 nan 0.000 0.499 325 K N 0.774 120.933 120.400 -0.403 0.000 3.192 325 K HA -0.123 4.197 4.320 0.000 0.000 0.278 325 K C -0.687 175.865 176.600 -0.081 0.000 1.164 325 K CA 0.471 56.396 56.287 -0.604 0.000 0.816 325 K CB -1.084 30.852 32.500 -0.938 0.000 1.256 325 K HN 0.514 nan 8.250 nan 0.000 0.497 326 Q N 0.555 120.323 119.800 -0.052 0.000 2.375 326 Q HA 0.294 4.634 4.340 0.000 0.000 0.271 326 Q C -0.423 175.542 176.000 -0.058 0.000 1.074 326 Q CA -0.806 54.977 55.803 -0.033 0.000 0.808 326 Q CB 2.119 30.809 28.738 -0.080 0.000 1.327 326 Q HN 0.224 nan 8.270 nan 0.000 0.441 327 R N 1.198 121.628 120.500 -0.116 0.000 2.401 327 R HA 0.176 4.516 4.340 0.000 0.000 0.299 327 R C 0.671 176.836 176.300 -0.225 0.000 1.064 327 R CA 0.131 56.099 56.100 -0.220 0.000 1.000 327 R CB 0.409 30.443 30.300 -0.442 0.000 0.973 327 R HN 0.536 nan 8.270 nan 0.000 0.438 328 V N 0.951 120.739 119.914 -0.211 0.000 3.528 328 V HA 0.566 4.686 4.120 0.000 0.000 0.294 328 V C 0.073 176.055 176.094 -0.186 0.000 1.404 328 V CA 0.511 62.703 62.300 -0.179 0.000 1.065 328 V CB -0.088 31.649 31.823 -0.143 0.000 0.904 328 V HN 0.760 nan 8.190 nan 0.000 0.435 329 A N 1.198 123.876 122.820 -0.237 0.000 2.583 329 A HA 0.843 5.163 4.320 0.000 0.000 0.292 329 A C -0.851 176.579 177.584 -0.256 0.000 1.045 329 A CA -0.682 51.233 52.037 -0.203 0.000 0.672 329 A CB 1.274 20.197 19.000 -0.129 0.000 1.283 329 A HN 0.770 nan 8.150 nan 0.000 0.419 330 R N 0.693 121.079 120.500 -0.190 0.000 2.515 330 R HA 0.759 5.099 4.340 0.000 0.000 0.278 330 R C -1.190 175.105 176.300 -0.008 0.000 1.107 330 R CA -0.501 55.513 56.100 -0.145 0.000 0.945 330 R CB 1.012 31.102 30.300 -0.350 0.000 1.219 330 R HN 1.413 nan 8.270 nan 0.000 0.434 331 I N -1.662 118.956 120.570 0.079 0.000 2.969 331 I HA 0.635 4.805 4.170 0.000 0.000 0.307 331 I C -2.795 173.419 176.117 0.161 0.000 1.149 331 I CA -3.350 58.015 61.300 0.108 0.000 1.008 331 I CB 2.751 40.813 38.000 0.105 0.000 1.232 331 I HN 0.325 nan 8.210 nan 0.000 0.435 332 P HA 0.095 nan 4.420 nan 0.000 0.261 332 P C 0.730 178.151 177.300 0.202 0.000 1.183 332 P CA 0.263 63.473 63.100 0.184 0.000 0.761 332 P CB 0.768 32.562 31.700 0.157 0.000 0.785 333 G N 3.672 112.593 108.800 0.202 0.000 2.744 333 G HA2 -0.144 3.816 3.960 0.000 0.000 0.211 333 G HA3 -0.144 3.816 3.960 0.000 0.000 0.211 333 G C 0.495 175.481 174.900 0.143 0.000 1.143 333 G CA -0.249 44.973 45.100 0.204 0.000 0.788 333 G HN 0.528 nan 8.290 nan 0.000 0.534 334 R N 0.027 120.601 120.500 0.124 0.000 3.516 334 R HA -0.166 4.175 4.340 0.000 0.000 0.271 334 R C 0.009 176.313 176.300 0.007 0.000 1.098 334 R CA 0.619 56.767 56.100 0.079 0.000 0.732 334 R CB -1.947 28.426 30.300 0.121 0.000 1.152 334 R HN 0.383 nan 8.270 nan 0.000 0.455 335 D N -2.900 117.485 120.400 -0.024 0.000 2.983 335 D HA -0.206 4.434 4.640 0.000 0.000 0.225 335 D C 0.332 176.519 176.300 -0.187 0.000 1.174 335 D CA 1.575 55.519 54.000 -0.093 0.000 0.831 335 D CB -0.898 39.854 40.800 -0.081 0.000 1.104 335 D HN 0.676 nan 8.370 nan 0.000 0.421 336 A N -0.274 122.379 122.820 -0.279 0.000 2.425 336 A HA 0.466 4.786 4.320 0.000 0.000 0.242 336 A C 1.408 178.486 177.584 -0.843 0.000 1.077 336 A CA 0.106 51.837 52.037 -0.510 0.000 0.781 336 A CB 0.502 19.182 19.000 -0.533 0.000 1.020 336 A HN 0.262 nan 8.150 nan 0.000 0.494 337 L N 0.122 120.973 121.223 -0.621 0.000 2.730 337 L HA 0.203 4.543 4.340 0.000 0.000 0.236 337 L C 0.504 177.335 176.870 -0.066 0.000 1.061 337 L CA 0.344 54.978 54.840 -0.343 0.000 0.898 337 L CB 0.377 42.426 42.059 -0.016 0.000 1.270 337 L HN 0.590 nan 8.230 nan 0.000 0.500 338 S N 0.340 116.070 115.700 0.051 0.000 2.595 338 S HA 0.828 5.298 4.470 0.000 0.000 0.281 338 S C -0.607 174.267 174.600 0.456 0.000 1.117 338 S CA -0.634 57.769 58.200 0.337 0.000 0.873 338 S CB 2.565 65.846 63.200 0.135 0.000 1.108 338 S HN 0.184 nan 8.310 nan 0.000 0.477 339 M N -0.166 119.650 119.600 0.360 0.000 3.079 339 M HA 0.873 5.354 4.480 0.000 0.000 0.277 339 M C -1.092 175.278 176.300 0.118 0.000 1.317 339 M CA -0.626 54.805 55.300 0.217 0.000 0.793 339 M CB 1.999 34.635 32.600 0.060 0.000 1.690 339 M HN 0.511 nan 8.290 nan 0.000 0.451 340 T N 0.658 115.269 114.554 0.096 0.000 3.128 340 T HA 0.557 4.907 4.350 0.000 0.000 0.363 340 T C -1.975 172.822 174.700 0.161 0.000 1.610 340 T CA -0.676 61.498 62.100 0.125 0.000 1.126 340 T CB 1.320 70.282 68.868 0.158 0.000 1.416 340 T HN 0.624 nan 8.240 nan 0.000 0.480 341 I N 3.172 123.797 120.570 0.091 0.000 2.607 341 I HA 0.557 4.727 4.170 0.000 0.000 0.305 341 I C -0.103 175.934 176.117 -0.132 0.000 0.995 341 I CA -0.692 60.600 61.300 -0.014 0.000 1.148 341 I CB 1.826 39.782 38.000 -0.073 0.000 1.323 341 I HN 0.676 nan 8.210 nan 0.000 0.461 342 D N 3.809 123.979 120.400 -0.384 0.000 2.505 342 D HA 0.203 4.843 4.640 0.000 0.000 0.250 342 D C 0.624 176.731 176.300 -0.322 0.000 1.164 342 D CA -0.354 53.282 54.000 -0.606 0.000 0.870 342 D CB 1.660 41.635 40.800 -1.374 0.000 1.160 342 D HN 0.318 nan 8.370 nan 0.000 0.549 343 Q N 2.329 121.994 119.800 -0.225 0.000 2.020 343 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 343 Q C 1.581 177.498 176.000 -0.137 0.000 0.982 343 Q CA 1.256 56.944 55.803 -0.191 0.000 0.838 343 Q CB -0.174 28.458 28.738 -0.177 0.000 0.899 343 Q HN 0.680 nan 8.270 nan 0.000 0.423 344 Q N 0.590 120.317 119.800 -0.122 0.000 2.061 344 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 344 Q C 1.406 177.373 176.000 -0.053 0.000 0.984 344 Q CA 1.412 57.172 55.803 -0.072 0.000 0.846 344 Q CB 0.169 28.874 28.738 -0.054 0.000 0.902 344 Q HN 0.093 nan 8.270 nan 0.000 0.421 345 R N 0.831 121.272 120.500 -0.098 0.000 2.317 345 R HA 0.119 4.459 4.340 0.000 0.000 0.208 345 R C -0.393 175.881 176.300 -0.045 0.000 0.914 345 R CA 0.246 56.311 56.100 -0.059 0.000 1.060 345 R CB 0.087 30.345 30.300 -0.071 0.000 1.015 345 R HN 0.326 nan 8.270 nan 0.000 0.498 346 N N 0.841 119.521 118.700 -0.035 0.000 2.696 346 N HA -0.211 4.529 4.740 0.000 0.000 0.256 346 N C -1.060 174.433 175.510 -0.029 0.000 1.031 346 N CA 0.922 54.002 53.050 0.050 0.000 0.730 346 N CB -1.331 37.213 38.487 0.094 0.000 0.894 346 N HN 0.238 nan 8.380 nan 0.000 0.544 347 L N -0.267 120.883 121.223 -0.122 0.000 2.354 347 L HA 0.690 5.030 4.340 0.000 0.000 0.264 347 L C 0.131 176.955 176.870 -0.076 0.000 1.008 347 L CA -0.677 54.106 54.840 -0.094 0.000 0.819 347 L CB 2.360 44.334 42.059 -0.142 0.000 1.339 347 L HN 0.180 nan 8.230 nan 0.000 0.420 348 M N 2.859 122.476 119.600 0.028 0.000 2.393 348 M HA 0.613 5.093 4.480 0.000 0.000 0.299 348 M C -2.127 174.289 176.300 0.193 0.000 1.103 348 M CA -0.462 54.854 55.300 0.026 0.000 0.910 348 M CB 2.203 34.667 32.600 -0.227 0.000 1.659 348 M HN 0.495 nan 8.290 nan 0.000 0.445 349 L N 3.156 124.492 121.223 0.188 0.000 2.342 349 L HA 0.769 5.109 4.340 0.000 0.000 0.271 349 L C -0.224 176.757 176.870 0.185 0.000 1.008 349 L CA -0.731 54.199 54.840 0.150 0.000 0.818 349 L CB 2.378 44.413 42.059 -0.041 0.000 1.296 349 L HN 0.837 nan 8.230 nan 0.000 0.427 350 T N 0.035 114.730 114.554 0.235 0.000 2.906 350 T HA 0.768 5.118 4.350 0.000 0.000 0.295 350 T C -1.114 173.670 174.700 0.141 0.000 1.061 350 T CA -0.750 61.526 62.100 0.294 0.000 1.000 350 T CB 2.298 71.426 68.868 0.433 0.000 1.103 350 T HN 0.331 nan 8.240 nan 0.000 0.486 351 L N 1.739 123.008 121.223 0.078 0.000 2.422 351 L HA 0.688 5.028 4.340 0.000 0.000 0.264 351 L C -0.513 176.304 176.870 -0.090 0.000 0.984 351 L CA -0.436 54.394 54.840 -0.016 0.000 0.819 351 L CB 2.170 44.215 42.059 -0.022 0.000 1.330 351 L HN 0.908 nan 8.230 nan 0.000 0.410 352 D N 1.133 121.479 120.400 -0.090 0.000 2.441 352 D HA 0.421 5.061 4.640 0.000 0.000 0.210 352 D C 1.033 177.267 176.300 -0.109 0.000 1.102 352 D CA 0.679 54.610 54.000 -0.115 0.000 0.840 352 D CB 0.982 41.727 40.800 -0.092 0.000 0.990 352 D HN 0.867 nan 8.370 nan 0.000 0.505 353 G N -0.624 108.117 108.800 -0.098 0.000 2.905 353 G HA2 -0.081 3.879 3.960 0.000 0.000 0.196 353 G HA3 -0.081 3.879 3.960 0.000 0.000 0.196 353 G C 1.101 175.960 174.900 -0.069 0.000 1.044 353 G CA 0.016 45.055 45.100 -0.102 0.000 0.778 353 G HN 0.673 nan 8.290 nan 0.000 0.474 354 G N -0.045 108.720 108.800 -0.059 0.000 2.797 354 G HA2 0.349 4.309 3.960 0.000 0.000 0.209 354 G HA3 0.349 4.309 3.960 0.000 0.000 0.209 354 G C 0.028 174.894 174.900 -0.057 0.000 1.080 354 G CA 0.405 45.482 45.100 -0.039 0.000 0.897 354 G HN 0.418 nan 8.290 nan 0.000 0.641 355 N N 0.569 119.228 118.700 -0.068 0.000 2.269 355 N HA 0.530 5.270 4.740 0.000 0.000 0.304 355 N C -1.303 174.158 175.510 -0.083 0.000 1.072 355 N CA -0.272 52.728 53.050 -0.083 0.000 0.802 355 N CB 3.033 41.483 38.487 -0.063 0.000 1.348 355 N HN -0.157 nan 8.380 nan 0.000 0.484 356 V N 2.086 121.931 119.914 -0.115 0.000 2.417 356 V HA 0.364 4.484 4.120 0.000 0.000 0.291 356 V C -0.153 175.903 176.094 -0.062 0.000 1.024 356 V CA -0.856 61.389 62.300 -0.092 0.000 0.861 356 V CB 1.366 33.094 31.823 -0.158 0.000 0.985 356 V HN 0.554 nan 8.190 nan 0.000 0.436 357 N N 2.926 121.628 118.700 0.003 0.000 2.399 357 N HA 0.540 5.280 4.740 0.000 0.000 0.295 357 N C -0.954 174.553 175.510 -0.005 0.000 1.048 357 N CA -0.365 52.669 53.050 -0.026 0.000 0.886 357 N CB 2.551 41.067 38.487 0.049 0.000 1.185 357 N HN 0.378 nan 8.380 nan 0.000 0.487 358 V N 3.180 123.026 119.914 -0.113 0.000 2.357 358 V HA 0.352 4.472 4.120 0.000 0.000 0.284 358 V C -0.925 175.101 176.094 -0.114 0.000 1.018 358 V CA -0.589 61.703 62.300 -0.013 0.000 0.841 358 V CB -0.126 31.741 31.823 0.073 0.000 0.991 358 V HN 0.493 nan 8.190 nan 0.000 0.437 359 Y N 1.823 122.150 120.300 0.045 0.000 2.409 359 Y HA 0.491 5.041 4.550 0.000 0.000 0.339 359 Y C 0.161 176.068 175.900 0.012 0.000 1.033 359 Y CA -1.159 56.960 58.100 0.032 0.000 1.094 359 Y CB 1.602 40.075 38.460 0.021 0.000 1.210 359 Y HN 0.660 nan 8.280 nan 0.000 0.456 360 D N 3.631 124.135 120.400 0.173 0.000 2.428 360 D HA 0.186 4.826 4.640 0.000 0.000 0.221 360 D C 0.190 176.534 176.300 0.073 0.000 1.123 360 D CA -0.330 53.727 54.000 0.095 0.000 0.869 360 D CB 0.225 41.070 40.800 0.076 0.000 1.032 360 D HN 0.558 nan 8.370 nan 0.000 0.506 361 I N 1.130 121.705 120.570 0.007 0.000 3.864 361 I HA 0.153 4.323 4.170 0.000 0.000 0.326 361 I C 1.148 177.198 176.117 -0.112 0.000 1.444 361 I CA -0.404 60.869 61.300 -0.044 0.000 1.195 361 I CB -0.113 37.777 38.000 -0.183 0.000 1.124 361 I HN 0.185 nan 8.210 nan 0.000 0.407 362 S N -0.421 115.248 115.700 -0.051 0.000 2.419 362 S HA -0.042 4.428 4.470 0.000 0.000 0.233 362 S C 1.043 175.606 174.600 -0.061 0.000 1.016 362 S CA 0.651 58.822 58.200 -0.049 0.000 0.974 362 S CB -0.307 62.896 63.200 0.005 0.000 0.786 362 S HN 0.601 nan 8.310 nan 0.000 0.492 363 Q N 0.420 120.198 119.800 -0.038 0.000 2.306 363 Q HA 0.446 4.786 4.340 0.000 0.000 0.269 363 Q C -2.150 173.833 176.000 -0.027 0.000 1.053 363 Q CA -2.369 53.417 55.803 -0.028 0.000 0.879 363 Q CB 0.787 29.522 28.738 -0.005 0.000 1.344 363 Q HN -0.018 nan 8.270 nan 0.000 0.464 364 P HA -0.145 nan 4.420 nan 0.000 0.216 364 P C -0.232 177.054 177.300 -0.023 0.000 1.150 364 P CA 1.286 64.358 63.100 -0.046 0.000 0.843 364 P CB 0.377 32.040 31.700 -0.061 0.000 0.787 365 E N 0.112 120.311 120.200 -0.002 0.000 2.167 365 E HA 0.217 4.567 4.350 0.000 0.000 0.284 365 E C -2.319 174.324 176.600 0.071 0.000 1.016 365 E CA -2.805 53.608 56.400 0.021 0.000 0.817 365 E CB 0.542 30.250 29.700 0.013 0.000 1.080 365 E HN 0.010 nan 8.360 nan 0.000 0.397 366 P HA 0.022 nan 4.420 nan 0.000 0.269 366 P C -1.058 176.379 177.300 0.228 0.000 1.209 366 P CA -0.017 63.181 63.100 0.164 0.000 0.776 366 P CB 0.516 32.262 31.700 0.077 0.000 0.876 367 K N 3.263 123.813 120.400 0.250 0.000 2.394 367 K HA 0.302 4.622 4.320 0.000 0.000 0.260 367 K C -1.128 175.564 176.600 0.153 0.000 0.967 367 K CA -0.995 55.399 56.287 0.179 0.000 0.855 367 K CB 0.862 33.420 32.500 0.098 0.000 1.101 367 K HN 0.312 nan 8.250 nan 0.000 0.433 368 L N 6.436 127.688 121.223 0.048 0.000 2.433 368 L HA 0.137 4.477 4.340 0.000 0.000 0.275 368 L C 0.565 177.332 176.870 -0.171 0.000 1.128 368 L CA 0.556 55.215 54.840 -0.302 0.000 0.875 368 L CB 0.185 42.055 42.059 -0.315 0.000 1.171 368 L HN 0.754 nan 8.230 nan 0.000 0.463 369 L N 4.936 126.051 121.223 -0.180 0.000 2.200 369 L HA 0.268 4.608 4.340 0.000 0.000 0.200 369 L C 0.744 177.569 176.870 -0.075 0.000 1.072 369 L CA 0.292 55.089 54.840 -0.072 0.000 0.787 369 L CB -0.227 41.830 42.059 -0.004 0.000 0.957 369 L HN 0.774 nan 8.230 nan 0.000 0.459 370 R N -1.481 118.956 120.500 -0.106 0.000 2.709 370 R HA 0.392 4.732 4.340 0.000 0.000 0.270 370 R C -1.544 174.697 176.300 -0.098 0.000 1.038 370 R CA -0.669 55.384 56.100 -0.078 0.000 0.872 370 R CB 1.113 31.395 30.300 -0.030 0.000 1.259 370 R HN -0.310 nan 8.270 nan 0.000 0.473 371 T N 2.937 117.444 114.554 -0.078 0.000 2.842 371 T HA 0.401 4.752 4.350 0.000 0.000 0.308 371 T C 0.219 174.876 174.700 -0.071 0.000 1.041 371 T CA -0.598 61.456 62.100 -0.077 0.000 0.964 371 T CB 0.401 69.229 68.868 -0.066 0.000 0.972 371 T HN 0.359 nan 8.240 nan 0.000 0.460 372 I N 3.633 124.145 120.570 -0.097 0.000 2.421 372 I HA 0.142 4.312 4.170 0.000 0.000 0.291 372 I C 0.834 176.866 176.117 -0.142 0.000 1.089 372 I CA -0.114 61.107 61.300 -0.133 0.000 1.354 372 I CB 0.338 38.186 38.000 -0.255 0.000 1.413 372 I HN 0.502 nan 8.210 nan 0.000 0.513 373 E N 4.468 124.616 120.200 -0.087 0.000 2.266 373 E HA 0.347 4.697 4.350 0.000 0.000 0.277 373 E C 0.844 177.409 176.600 -0.058 0.000 1.018 373 E CA -0.205 56.154 56.400 -0.068 0.000 0.840 373 E CB 1.337 31.013 29.700 -0.039 0.000 1.082 373 E HN 0.860 nan 8.360 nan 0.000 0.395 374 G N 2.204 110.974 108.800 -0.051 0.000 2.249 374 G HA2 -0.356 3.604 3.960 0.000 0.000 0.273 374 G HA3 -0.356 3.604 3.960 0.000 0.000 0.273 374 G C 0.844 175.746 174.900 0.002 0.000 1.036 374 G CA 0.406 45.493 45.100 -0.021 0.000 0.824 374 G HN 0.633 nan 8.290 nan 0.000 0.504 375 A N -1.392 121.373 122.820 -0.092 0.000 2.121 375 A HA 0.637 4.957 4.320 0.000 0.000 0.218 375 A C 1.528 179.239 177.584 0.212 0.000 1.154 375 A CA 2.248 54.196 52.037 -0.149 0.000 0.679 375 A CB -0.023 18.642 19.000 -0.558 0.000 0.795 375 A HN 2.447 nan 8.150 nan 0.000 0.458 376 A N -2.024 120.885 122.820 0.149 0.000 2.566 376 A HA 0.577 4.897 4.320 0.000 0.000 0.290 376 A C 0.043 177.690 177.584 0.106 0.000 1.071 376 A CA 0.012 52.193 52.037 0.240 0.000 0.658 376 A CB -0.015 19.107 19.000 0.202 0.000 1.285 376 A HN 0.077 nan 8.150 nan 0.000 0.427 377 E N -0.271 119.991 120.200 0.102 0.000 2.162 377 E HA 0.358 4.708 4.350 0.000 0.000 0.193 377 E C 0.595 177.201 176.600 0.009 0.000 0.953 377 E CA 0.932 57.363 56.400 0.052 0.000 0.849 377 E CB 0.434 30.177 29.700 0.073 0.000 0.810 377 E HN 0.898 nan 8.360 nan 0.000 0.470 378 A N 1.470 124.289 122.820 -0.002 0.000 3.266 378 A HA 0.326 4.646 4.320 0.000 0.000 0.310 378 A C -0.715 176.814 177.584 -0.091 0.000 1.066 378 A CA -0.404 51.602 52.037 -0.052 0.000 0.839 378 A CB 0.980 19.971 19.000 -0.015 0.000 1.192 378 A HN 0.006 nan 8.150 nan 0.000 0.496 379 S N 0.959 116.600 115.700 -0.099 0.000 2.454 379 S HA 0.682 5.152 4.470 0.000 0.000 0.306 379 S C 0.250 174.749 174.600 -0.168 0.000 1.100 379 S CA -0.471 57.657 58.200 -0.120 0.000 1.087 379 S CB 0.645 63.807 63.200 -0.064 0.000 1.019 379 S HN 0.557 nan 8.310 nan 0.000 0.480 380 L N 3.932 125.021 121.223 -0.223 0.000 2.959 380 L HA 0.447 4.787 4.340 0.000 0.000 0.259 380 L C 0.276 177.040 176.870 -0.176 0.000 1.185 380 L CA 0.043 54.721 54.840 -0.269 0.000 0.998 380 L CB 0.344 42.095 42.059 -0.513 0.000 1.337 380 L HN 0.637 nan 8.230 nan 0.000 0.555 381 Q N 0.937 120.663 119.800 -0.123 0.000 2.295 381 Q HA 0.447 4.787 4.340 0.000 0.000 0.268 381 Q C -2.105 173.876 176.000 -0.031 0.000 1.010 381 Q CA -0.178 55.586 55.803 -0.065 0.000 0.856 381 Q CB 3.672 32.356 28.738 -0.090 0.000 1.349 381 Q HN -0.092 nan 8.270 nan 0.000 0.412 382 V N 3.814 123.727 119.914 -0.002 0.000 2.668 382 V HA 0.543 4.663 4.120 0.000 0.000 0.304 382 V C -1.754 174.342 176.094 0.003 0.000 1.071 382 V CA -0.108 62.186 62.300 -0.010 0.000 0.894 382 V CB 2.294 34.085 31.823 -0.054 0.000 1.008 382 V HN 0.922 nan 8.190 nan 0.000 0.425 383 Q N 4.304 124.127 119.800 0.038 0.000 2.399 383 Q HA 0.602 4.942 4.340 0.000 0.000 0.276 383 Q C -1.486 174.564 176.000 0.083 0.000 1.098 383 Q CA -0.548 55.312 55.803 0.094 0.000 0.827 383 Q CB 3.092 31.913 28.738 0.139 0.000 1.386 383 Q HN 0.723 nan 8.270 nan 0.000 0.443 384 F N 0.320 120.338 119.950 0.113 0.000 2.370 384 F HA 0.179 4.706 4.527 0.000 0.000 0.324 384 F C 0.663 176.600 175.800 0.228 0.000 1.116 384 F CA -0.327 57.750 58.000 0.128 0.000 1.123 384 F CB 0.839 39.864 39.000 0.043 0.000 1.238 384 F HN 0.449 nan 8.300 nan 0.000 0.536 385 H N 2.857 122.183 119.070 0.427 0.000 2.610 385 H HA 0.255 4.811 4.556 0.000 0.000 0.336 385 H C -2.461 173.013 175.328 0.243 0.000 1.087 385 H CA -2.127 54.147 56.048 0.376 0.000 1.405 385 H CB 1.313 31.291 29.762 0.361 0.000 1.460 385 H HN 0.204 nan 8.280 nan 0.000 0.538 386 P HA 0.013 nan 4.420 nan 0.000 0.264 386 P C -0.874 176.561 177.300 0.225 0.000 1.193 386 P CA 0.153 63.333 63.100 0.135 0.000 0.763 386 P CB 0.649 32.344 31.700 -0.008 0.000 0.810 387 V N 1.924 121.918 119.914 0.133 0.000 3.159 387 V HA 0.816 4.936 4.120 0.000 0.000 0.308 387 V C 0.246 176.369 176.094 0.048 0.000 1.190 387 V CA -0.931 61.430 62.300 0.101 0.000 1.037 387 V CB 2.309 34.190 31.823 0.096 0.000 1.060 387 V HN 0.561 nan 8.190 nan 0.000 0.437 388 G N -0.297 108.523 108.800 0.034 0.000 2.938 388 G HA2 0.738 4.698 3.960 0.000 0.000 0.308 388 G HA3 0.738 4.698 3.960 0.000 0.000 0.308 388 G C -0.295 174.609 174.900 0.006 0.000 1.422 388 G CA 0.138 45.248 45.100 0.016 0.000 1.071 388 G HN 1.311 nan 8.290 nan 0.000 0.530 389 G N 0.000 108.795 108.800 -0.008 0.000 5.446 389 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 389 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 389 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 389 G HN 0.000 nan 8.290 nan 0.000 0.925