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 1ul1_1_X DATA FIRST_RESID 2 DATA SEQUENCE GIQGLAKLIA DVAPSAIREN DIKSYFGRKV AIDASMSIYQ FLIAVXXXXX DATA SEQUENCE XXXXXXXXTT SHLMGMFYRT IRMMENGIKP VYVFDGKPPQ LKSGELAKXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXRLV KVTKQHNDEC KHLLSLMGIP DATA SEQUENCE YLDAPSEAEA SCAALVKAGK VYAAATEDMD CLTFGSPVLM RHLTASEXKK DATA SEQUENCE LPIQEFHLSR ILQELGLNQE QFVDLCILLG SDYCESIRGI GPKRAVDLIQ DATA SEQUENCE KHKSIEEIVR RLDPNKYPVP ENWLHKEAHQ LFLEPEVLDP ESVELKWSEP DATA SEQUENCE NEEELIKFMC GEKQFSEERI RSGVKRLSKS RQGSTQGRLD DFFKVTGSLS DATA SEQUENCE SAKRKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.855 174.900 -0.075 0.000 0.946 2 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 3 I N 1.395 121.914 120.570 -0.084 0.000 2.464 3 I HA 0.315 4.486 4.170 0.001 0.000 0.277 3 I C 0.165 176.227 176.117 -0.092 0.000 1.040 3 I CA -0.788 60.443 61.300 -0.115 0.000 1.153 3 I CB 0.607 38.507 38.000 -0.166 0.000 1.274 3 I HN 0.457 nan 8.210 nan 0.000 0.469 4 Q N 3.628 123.383 119.800 -0.075 0.000 2.955 4 Q HA 0.091 4.432 4.340 0.001 0.000 0.361 4 Q C 1.458 177.428 176.000 -0.049 0.000 1.060 4 Q CA 1.868 57.640 55.803 -0.053 0.000 1.177 4 Q CB -0.040 28.671 28.738 -0.046 0.000 0.991 4 Q HN 0.958 nan 8.270 nan 0.000 0.414 5 G N 2.924 111.704 108.800 -0.032 0.000 2.196 5 G HA2 -0.346 3.615 3.960 0.001 0.000 0.268 5 G HA3 -0.346 3.615 3.960 0.001 0.000 0.268 5 G C 0.711 175.600 174.900 -0.018 0.000 0.975 5 G CA 0.368 45.457 45.100 -0.019 0.000 0.648 5 G HN 0.628 nan 8.290 nan 0.000 0.538 6 L N -0.066 121.130 121.223 -0.045 0.000 2.129 6 L HA -0.034 4.306 4.340 0.001 0.000 0.212 6 L C 3.076 179.935 176.870 -0.018 0.000 1.087 6 L CA 2.534 57.350 54.840 -0.040 0.000 0.757 6 L CB -0.787 41.221 42.059 -0.084 0.000 0.896 6 L HN 0.550 nan 8.230 nan 0.000 0.434 7 A N 0.465 123.270 122.820 -0.026 0.000 1.834 7 A HA -0.306 4.014 4.320 0.001 0.000 0.216 7 A C 2.605 180.264 177.584 0.126 0.000 1.203 7 A CA 2.974 55.040 52.037 0.048 0.000 0.621 7 A CB -1.025 18.010 19.000 0.058 0.000 0.841 7 A HN 0.405 nan 8.150 nan 0.000 0.446 8 K N -0.635 119.815 120.400 0.084 0.000 2.057 8 K HA -0.026 4.295 4.320 0.001 0.000 0.207 8 K C 2.030 178.674 176.600 0.074 0.000 1.049 8 K CA 1.808 58.143 56.287 0.079 0.000 0.931 8 K CB -1.399 31.132 32.500 0.053 0.000 0.714 8 K HN 0.594 nan 8.250 nan 0.000 0.440 9 L N 0.644 121.902 121.223 0.058 0.000 1.997 9 L HA -0.139 4.201 4.340 0.001 0.000 0.216 9 L C 2.413 179.330 176.870 0.078 0.000 1.074 9 L CA 2.058 56.931 54.840 0.054 0.000 0.763 9 L CB -0.350 41.733 42.059 0.041 0.000 0.890 9 L HN 0.478 nan 8.230 nan 0.000 0.434 10 I N -0.472 120.165 120.570 0.112 0.000 2.226 10 I HA -0.280 3.890 4.170 0.001 0.000 0.245 10 I C 2.661 178.859 176.117 0.135 0.000 1.100 10 I CA 1.097 62.486 61.300 0.148 0.000 1.374 10 I CB -0.835 37.314 38.000 0.248 0.000 1.057 10 I HN 0.401 nan 8.210 nan 0.000 0.413 11 A N 0.764 123.670 122.820 0.143 0.000 1.903 11 A HA -0.276 4.044 4.320 0.001 0.000 0.219 11 A C 1.633 179.256 177.584 0.064 0.000 1.191 11 A CA 2.456 54.553 52.037 0.099 0.000 0.638 11 A CB -0.797 18.259 19.000 0.094 0.000 0.823 11 A HN 0.381 nan 8.150 nan 0.000 0.451 12 D N -1.399 119.036 120.400 0.059 0.000 1.821 12 D HA 0.276 4.917 4.640 0.001 0.000 0.307 12 D C 2.282 178.606 176.300 0.040 0.000 1.054 12 D CA 1.335 55.360 54.000 0.042 0.000 0.832 12 D CB -0.939 39.882 40.800 0.036 0.000 1.150 12 D HN 0.381 nan 8.370 nan 0.000 0.407 13 V N -0.119 119.816 119.914 0.036 0.000 2.329 13 V HA -0.229 3.891 4.120 0.001 0.000 0.265 13 V C 1.189 177.302 176.094 0.032 0.000 1.119 13 V CA 2.919 65.238 62.300 0.031 0.000 1.110 13 V CB -1.015 30.828 31.823 0.034 0.000 0.735 13 V HN 0.376 nan 8.190 nan 0.000 0.455 14 A N -1.008 121.839 122.820 0.044 0.000 2.815 14 A HA 0.673 4.993 4.320 0.001 0.000 0.318 14 A C -1.586 176.027 177.584 0.048 0.000 1.186 14 A CA -0.287 51.775 52.037 0.040 0.000 0.754 14 A CB 0.947 19.971 19.000 0.040 0.000 1.151 14 A HN 0.296 nan 8.150 nan 0.000 0.452 15 P HA -0.062 nan 4.420 nan 0.000 0.227 15 P C 1.569 178.876 177.300 0.012 0.000 1.161 15 P CA 1.364 64.477 63.100 0.023 0.000 0.788 15 P CB 0.324 32.034 31.700 0.016 0.000 0.822 16 S N -0.852 114.857 115.700 0.014 0.000 2.515 16 S HA 0.033 4.503 4.470 0.001 0.000 0.231 16 S C 1.867 176.482 174.600 0.025 0.000 0.987 16 S CA 0.835 59.041 58.200 0.010 0.000 0.936 16 S CB -1.011 62.191 63.200 0.003 0.000 0.766 16 S HN 0.075 nan 8.310 nan 0.000 0.528 17 A N 1.281 124.127 122.820 0.042 0.000 1.984 17 A HA 0.423 4.743 4.320 0.001 0.000 0.214 17 A C 1.015 178.614 177.584 0.025 0.000 1.173 17 A CA 0.122 52.210 52.037 0.085 0.000 0.673 17 A CB -0.280 18.792 19.000 0.120 0.000 0.830 17 A HN 0.560 nan 8.150 nan 0.000 0.453 18 I N -0.369 120.153 120.570 -0.079 0.000 2.612 18 I HA 0.392 4.562 4.170 0.001 0.000 0.295 18 I C 0.439 176.454 176.117 -0.170 0.000 1.011 18 I CA -0.446 60.663 61.300 -0.319 0.000 1.326 18 I CB 1.027 38.832 38.000 -0.324 0.000 1.427 18 I HN 0.205 nan 8.210 nan 0.000 0.537 19 R N 4.152 124.530 120.500 -0.203 0.000 2.560 19 R HA 0.289 4.630 4.340 0.001 0.000 0.267 19 R C -1.593 174.666 176.300 -0.067 0.000 1.150 19 R CA -0.582 55.476 56.100 -0.071 0.000 0.997 19 R CB 1.927 32.237 30.300 0.017 0.000 1.250 19 R HN 0.690 nan 8.270 nan 0.000 0.433 20 E N 2.630 122.815 120.200 -0.025 0.000 2.191 20 E HA 0.401 4.752 4.350 0.001 0.000 0.278 20 E C -0.734 175.894 176.600 0.048 0.000 0.972 20 E CA -0.750 55.660 56.400 0.017 0.000 0.804 20 E CB 1.516 31.230 29.700 0.023 0.000 1.110 20 E HN 0.415 nan 8.360 nan 0.000 0.394 21 N N 2.068 120.828 118.700 0.100 0.000 2.396 21 N HA 0.154 4.894 4.740 0.001 0.000 0.275 21 N C -1.421 174.179 175.510 0.149 0.000 1.218 21 N CA -0.739 52.364 53.050 0.089 0.000 0.812 21 N CB 1.822 40.328 38.487 0.031 0.000 1.592 21 N HN 0.430 nan 8.380 nan 0.000 0.480 22 D N 0.378 120.831 120.400 0.088 0.000 2.362 22 D HA 0.248 4.888 4.640 0.001 0.000 0.242 22 D C 1.608 178.020 176.300 0.186 0.000 1.132 22 D CA -0.289 53.776 54.000 0.107 0.000 0.907 22 D CB 0.968 41.801 40.800 0.055 0.000 1.195 22 D HN 0.399 nan 8.370 nan 0.000 0.429 23 I N 2.244 122.930 120.570 0.194 0.000 2.091 23 I HA -0.329 3.842 4.170 0.001 0.000 0.239 23 I C 2.229 178.484 176.117 0.230 0.000 1.061 23 I CA 1.195 62.650 61.300 0.259 0.000 1.317 23 I CB -0.394 37.684 38.000 0.132 0.000 1.031 23 I HN 0.520 nan 8.210 nan 0.000 0.401 24 K N 1.056 121.524 120.400 0.113 0.000 2.117 24 K HA -0.291 4.030 4.320 0.001 0.000 0.215 24 K C 2.100 178.722 176.600 0.037 0.000 1.053 24 K CA 2.414 58.742 56.287 0.068 0.000 0.935 24 K CB -0.578 31.943 32.500 0.035 0.000 0.719 24 K HN 0.503 nan 8.250 nan 0.000 0.460 25 S N 0.208 115.886 115.700 -0.037 0.000 2.465 25 S HA -0.181 4.289 4.470 0.001 0.000 0.241 25 S C 1.350 175.790 174.600 -0.268 0.000 1.000 25 S CA 1.016 59.108 58.200 -0.181 0.000 0.964 25 S CB -0.477 62.544 63.200 -0.297 0.000 0.763 25 S HN 0.301 nan 8.310 nan 0.000 0.512 26 Y N 1.230 121.515 120.300 -0.026 0.000 2.496 26 Y HA 0.421 4.971 4.550 0.000 0.000 0.313 26 Y C 0.586 176.434 175.900 -0.086 0.000 1.184 26 Y CA -1.770 56.284 58.100 -0.076 0.000 1.275 26 Y CB -0.799 37.621 38.460 -0.066 0.000 1.103 26 Y HN 0.287 nan 8.280 nan 0.000 0.513 27 F N 0.999 120.866 119.950 -0.139 0.000 2.629 27 F HA 0.314 4.841 4.527 0.000 0.000 0.369 27 F C 1.460 177.087 175.800 -0.290 0.000 1.125 27 F CA 1.099 58.943 58.000 -0.261 0.000 1.330 27 F CB 0.520 39.263 39.000 -0.429 0.000 1.071 27 F HN 0.369 nan 8.300 nan 0.000 0.595 28 G N 4.391 112.710 108.800 -0.800 0.000 2.302 28 G HA2 -0.310 3.650 3.960 0.001 0.000 0.263 28 G HA3 -0.310 3.650 3.960 0.001 0.000 0.263 28 G C 0.504 175.283 174.900 -0.200 0.000 0.995 28 G CA 0.214 45.050 45.100 -0.440 0.000 0.622 28 G HN 0.709 nan 8.290 nan 0.000 0.538 29 R N 1.274 121.696 120.500 -0.130 0.000 2.370 29 R HA 0.282 4.623 4.340 0.001 0.000 0.309 29 R C 0.435 176.712 176.300 -0.039 0.000 1.059 29 R CA 0.095 56.159 56.100 -0.060 0.000 0.981 29 R CB 0.430 30.693 30.300 -0.062 0.000 0.972 29 R HN 0.424 nan 8.270 nan 0.000 0.437 30 K N 2.042 122.456 120.400 0.023 0.000 2.297 30 K HA 0.223 4.543 4.320 0.001 0.000 0.286 30 K C 0.135 176.809 176.600 0.123 0.000 1.053 30 K CA -0.331 55.991 56.287 0.058 0.000 0.940 30 K CB 1.240 33.808 32.500 0.114 0.000 1.019 30 K HN 0.405 nan 8.250 nan 0.000 0.475 31 V N -0.324 119.641 119.914 0.085 0.000 2.789 31 V HA 0.750 4.870 4.120 0.001 0.000 0.311 31 V C -0.830 175.254 176.094 -0.016 0.000 1.073 31 V CA -0.892 61.430 62.300 0.036 0.000 0.921 31 V CB 1.742 33.552 31.823 -0.021 0.000 1.009 31 V HN 0.776 nan 8.190 nan 0.000 0.426 32 A N 6.306 129.105 122.820 -0.035 0.000 2.276 32 A HA 0.835 5.155 4.320 0.001 0.000 0.300 32 A C -0.326 177.180 177.584 -0.130 0.000 1.235 32 A CA -0.517 51.476 52.037 -0.073 0.000 0.867 32 A CB -0.022 18.951 19.000 -0.045 0.000 1.137 32 A HN 0.948 nan 8.150 nan 0.000 0.527 33 I N 1.885 122.324 120.570 -0.218 0.000 2.412 33 I HA 0.197 4.368 4.170 0.001 0.000 0.296 33 I C -0.090 175.945 176.117 -0.137 0.000 0.987 33 I CA -0.630 60.530 61.300 -0.233 0.000 1.180 33 I CB 1.855 39.567 38.000 -0.481 0.000 1.340 33 I HN 0.580 nan 8.210 nan 0.000 0.455 34 D N 5.577 125.926 120.400 -0.085 0.000 2.416 34 D HA 0.181 4.821 4.640 0.001 0.000 0.240 34 D C 0.978 177.250 176.300 -0.047 0.000 1.250 34 D CA 0.082 54.043 54.000 -0.064 0.000 0.967 34 D CB 1.213 41.990 40.800 -0.039 0.000 1.059 34 D HN 0.710 nan 8.370 nan 0.000 0.512 35 A N 3.238 125.983 122.820 -0.124 0.000 1.873 35 A HA -0.230 4.090 4.320 0.001 0.000 0.218 35 A C 2.316 179.861 177.584 -0.064 0.000 1.193 35 A CA 1.837 53.760 52.037 -0.190 0.000 0.629 35 A CB -0.473 17.844 19.000 -1.138 0.000 0.826 35 A HN 0.576 nan 8.150 nan 0.000 0.447 36 S N -0.622 115.054 115.700 -0.039 0.000 2.392 36 S HA -0.314 4.156 4.470 0.001 0.000 0.225 36 S C 2.017 176.653 174.600 0.061 0.000 1.041 36 S CA 2.195 60.444 58.200 0.082 0.000 1.100 36 S CB -0.580 62.675 63.200 0.092 0.000 1.029 36 S HN 0.669 nan 8.310 nan 0.000 0.424 37 M N 2.047 121.665 119.600 0.031 0.000 2.143 37 M HA -0.125 4.355 4.480 0.001 0.000 0.258 37 M C 2.103 178.400 176.300 -0.005 0.000 1.071 37 M CA 1.908 57.218 55.300 0.016 0.000 1.088 37 M CB -0.880 31.723 32.600 0.004 0.000 1.360 37 M HN 0.239 nan 8.290 nan 0.000 0.404 38 S N -0.047 115.648 115.700 -0.009 0.000 2.348 38 S HA -0.100 4.370 4.470 0.001 0.000 0.221 38 S C 1.873 176.467 174.600 -0.011 0.000 1.033 38 S CA 1.723 59.869 58.200 -0.090 0.000 1.010 38 S CB -0.496 62.728 63.200 0.040 0.000 0.891 38 S HN 0.634 nan 8.310 nan 0.000 0.442 39 I N 0.710 121.425 120.570 0.241 0.000 2.163 39 I HA -0.209 3.961 4.170 0.001 0.000 0.243 39 I C 2.851 179.154 176.117 0.309 0.000 1.085 39 I CA 2.194 63.748 61.300 0.424 0.000 1.347 39 I CB -1.202 36.989 38.000 0.317 0.000 1.044 39 I HN 0.544 nan 8.210 nan 0.000 0.408 40 Y N 0.542 120.934 120.300 0.153 0.000 2.128 40 Y HA -0.300 4.251 4.550 0.001 0.000 0.284 40 Y C 2.544 178.511 175.900 0.112 0.000 1.154 40 Y CA 2.138 60.301 58.100 0.106 0.000 1.149 40 Y CB -1.172 37.319 38.460 0.052 0.000 0.976 40 Y HN 0.230 nan 8.280 nan 0.000 0.505 41 Q N -1.240 118.590 119.800 0.049 0.000 2.112 41 Q HA -0.184 4.156 4.340 0.001 0.000 0.206 41 Q C 2.146 178.187 176.000 0.069 0.000 0.987 41 Q CA 1.936 57.741 55.803 0.003 0.000 0.858 41 Q CB -0.421 28.253 28.738 -0.107 0.000 0.905 41 Q HN 0.771 nan 8.270 nan 0.000 0.420 42 F N 0.648 120.663 119.950 0.108 0.000 2.095 42 F HA -0.243 4.284 4.527 0.000 0.000 0.298 42 F C 2.228 178.110 175.800 0.136 0.000 1.104 42 F CA 1.051 59.128 58.000 0.128 0.000 1.232 42 F CB -0.729 38.362 39.000 0.152 0.000 0.987 42 F HN 0.068 nan 8.300 nan 0.000 0.475 43 L N -0.293 121.140 121.223 0.351 0.000 1.997 43 L HA -0.237 4.103 4.340 0.001 0.000 0.216 43 L C 1.006 177.987 176.870 0.184 0.000 1.074 43 L CA 0.763 55.754 54.840 0.252 0.000 0.763 43 L CB -0.797 41.385 42.059 0.204 0.000 0.890 43 L HN -0.033 nan 8.230 nan 0.000 0.434 44 I N 1.310 121.969 120.570 0.149 0.000 2.501 44 I HA 0.076 4.247 4.170 0.001 0.000 0.305 44 I C 0.631 176.815 176.117 0.111 0.000 1.197 44 I CA 0.371 61.736 61.300 0.108 0.000 1.793 44 I CB -1.741 36.306 38.000 0.079 0.000 1.521 44 I HN 0.063 nan 8.210 nan 0.000 0.843 45 A N 5.341 128.232 122.820 0.118 0.000 2.387 45 A HA 1.050 5.370 4.320 0.001 0.000 0.298 45 A C -0.156 177.477 177.584 0.081 0.000 1.165 45 A CA -0.070 52.034 52.037 0.111 0.000 0.814 45 A CB 2.098 21.185 19.000 0.145 0.000 1.357 45 A HN 0.523 nan 8.150 nan 0.000 0.443 61 T N -2.417 112.212 114.554 0.124 0.000 3.641 61 T HA 0.369 4.719 4.350 0.001 0.000 0.313 61 T C 1.123 176.014 174.700 0.319 0.000 0.952 61 T CA 0.163 62.416 62.100 0.255 0.000 1.004 61 T CB -0.183 68.701 68.868 0.027 0.000 1.209 61 T HN 0.455 nan 8.240 nan 0.000 0.493 62 S N 2.179 118.080 115.700 0.336 0.000 2.395 62 S HA -0.084 4.386 4.470 0.001 0.000 0.225 62 S C 2.083 176.796 174.600 0.188 0.000 1.027 62 S CA 1.100 59.450 58.200 0.248 0.000 0.965 62 S CB -0.419 62.920 63.200 0.233 0.000 0.812 62 S HN 0.876 nan 8.310 nan 0.000 0.482 63 H N 1.297 120.430 119.070 0.106 0.000 2.489 63 H HA 0.070 4.626 4.556 0.001 0.000 0.295 63 H C 1.630 176.920 175.328 -0.064 0.000 1.082 63 H CA 0.932 57.041 56.048 0.102 0.000 1.295 63 H CB -0.621 29.311 29.762 0.284 0.000 1.380 63 H HN 0.360 nan 8.280 nan 0.000 0.548 64 L N -0.222 120.635 121.223 -0.610 0.000 2.347 64 L HA 0.054 4.394 4.340 0.001 0.000 0.196 64 L C 3.539 180.202 176.870 -0.346 0.000 1.072 64 L CA 0.916 55.454 54.840 -0.502 0.000 0.817 64 L CB -0.673 41.093 42.059 -0.488 0.000 1.029 64 L HN 0.340 nan 8.230 nan 0.000 0.478 65 M N 0.397 119.871 119.600 -0.211 0.000 2.108 65 M HA -0.121 4.359 4.480 0.001 0.000 0.257 65 M C 2.184 178.459 176.300 -0.042 0.000 1.071 65 M CA 2.638 57.865 55.300 -0.121 0.000 1.093 65 M CB -2.413 30.269 32.600 0.136 0.000 1.345 65 M HN 0.412 nan 8.290 nan 0.000 0.403 66 G N -0.888 107.745 108.800 -0.277 0.000 2.575 66 G HA2 -0.192 3.768 3.960 0.001 0.000 0.215 66 G HA3 -0.192 3.768 3.960 0.001 0.000 0.215 66 G C 1.726 176.097 174.900 -0.882 0.000 1.262 66 G CA 1.502 46.201 45.100 -0.668 0.000 0.807 66 G HN 0.773 nan 8.290 nan 0.000 0.567 67 M N -0.623 118.182 119.600 -1.325 0.000 2.255 67 M HA -0.096 4.384 4.480 0.001 0.000 0.259 67 M C 2.161 178.362 176.300 -0.164 0.000 1.071 67 M CA 1.597 56.576 55.300 -0.535 0.000 1.074 67 M CB -0.196 32.160 32.600 -0.407 0.000 1.384 67 M HN 0.278 nan 8.290 nan 0.000 0.415 68 F N 0.123 119.862 119.950 -0.350 0.000 2.039 68 F HA -0.220 4.308 4.527 0.001 0.000 0.294 68 F C 1.552 177.190 175.800 -0.270 0.000 1.130 68 F CA 1.792 59.582 58.000 -0.351 0.000 1.189 68 F CB -0.950 37.717 39.000 -0.555 0.000 0.983 68 F HN 0.099 nan 8.300 nan 0.000 0.471 69 Y N 0.512 120.711 120.300 -0.167 0.000 2.133 69 Y HA -0.139 4.411 4.550 0.001 0.000 0.287 69 Y C 2.646 178.498 175.900 -0.079 0.000 1.134 69 Y CA 1.595 59.575 58.100 -0.201 0.000 1.133 69 Y CB -0.842 37.596 38.460 -0.036 0.000 0.987 69 Y HN -0.107 nan 8.280 nan 0.000 0.502 70 R N -0.197 120.440 120.500 0.228 0.000 2.154 70 R HA -0.145 4.195 4.340 0.001 0.000 0.248 70 R C 2.023 178.438 176.300 0.191 0.000 1.155 70 R CA 1.684 57.945 56.100 0.269 0.000 0.979 70 R CB -1.546 29.069 30.300 0.525 0.000 0.869 70 R HN 0.354 nan 8.270 nan 0.000 0.452 71 T N 1.168 115.809 114.554 0.145 0.000 2.857 71 T HA 0.064 4.414 4.350 0.001 0.000 0.266 71 T C 2.019 176.727 174.700 0.013 0.000 1.048 71 T CA 0.729 62.908 62.100 0.131 0.000 1.139 71 T CB -0.030 68.928 68.868 0.149 0.000 0.874 71 T HN 0.137 nan 8.240 nan 0.000 0.455 72 I N 0.982 121.490 120.570 -0.104 0.000 2.179 72 I HA -0.191 3.979 4.170 0.001 0.000 0.242 72 I C 2.860 178.949 176.117 -0.046 0.000 1.088 72 I CA 1.296 62.517 61.300 -0.133 0.000 1.357 72 I CB -0.411 37.437 38.000 -0.253 0.000 1.051 72 I HN 0.153 nan 8.210 nan 0.000 0.409 73 R N 1.131 121.631 120.500 0.000 0.000 2.083 73 R HA -0.213 4.128 4.340 0.001 0.000 0.237 73 R C 2.365 178.670 176.300 0.008 0.000 1.137 73 R CA 1.740 57.851 56.100 0.019 0.000 0.951 73 R CB -0.192 30.137 30.300 0.048 0.000 0.851 73 R HN 0.283 nan 8.270 nan 0.000 0.434 74 M N -0.018 119.592 119.600 0.015 0.000 2.065 74 M HA -0.251 4.229 4.480 0.001 0.000 0.259 74 M C 2.417 178.693 176.300 -0.040 0.000 1.069 74 M CA 1.677 56.974 55.300 -0.006 0.000 1.110 74 M CB -0.344 32.260 32.600 0.007 0.000 1.328 74 M HN 0.187 nan 8.290 nan 0.000 0.405 75 M N 0.323 119.901 119.600 -0.035 0.000 2.110 75 M HA -0.237 4.244 4.480 0.001 0.000 0.257 75 M C 1.900 178.145 176.300 -0.091 0.000 1.071 75 M CA 1.953 57.212 55.300 -0.067 0.000 1.096 75 M CB -1.638 30.935 32.600 -0.046 0.000 1.300 75 M HN 0.319 nan 8.290 nan 0.000 0.411 76 E N 0.038 120.204 120.200 -0.057 0.000 2.233 76 E HA -0.226 4.125 4.350 0.001 0.000 0.199 76 E C 1.321 177.897 176.600 -0.040 0.000 1.004 76 E CA 1.386 57.761 56.400 -0.043 0.000 0.819 76 E CB -0.444 29.245 29.700 -0.019 0.000 0.738 76 E HN 0.587 nan 8.360 nan 0.000 0.478 77 N N -0.838 117.835 118.700 -0.046 0.000 2.336 77 N HA 0.078 4.818 4.740 0.001 0.000 0.189 77 N C 0.560 175.988 175.510 -0.137 0.000 1.113 77 N CA 0.780 53.817 53.050 -0.022 0.000 0.858 77 N CB 1.254 39.751 38.487 0.018 0.000 0.970 77 N HN 0.224 nan 8.380 nan 0.000 0.471 78 G N 0.588 109.216 108.800 -0.287 0.000 2.165 78 G HA2 -0.237 3.723 3.960 0.001 0.000 0.226 78 G HA3 -0.237 3.723 3.960 0.001 0.000 0.226 78 G C -0.306 174.281 174.900 -0.522 0.000 1.035 78 G CA -0.449 44.271 45.100 -0.633 0.000 0.744 78 G HN 0.287 nan 8.290 nan 0.000 0.501 79 I N 1.303 121.702 120.570 -0.286 0.000 2.310 79 I HA 0.204 4.375 4.170 0.001 0.000 0.287 79 I C 0.653 176.651 176.117 -0.197 0.000 1.073 79 I CA -0.506 60.673 61.300 -0.201 0.000 1.216 79 I CB 0.729 38.667 38.000 -0.104 0.000 1.415 79 I HN 0.010 nan 8.210 nan 0.000 0.480 80 K N 8.391 128.607 120.400 -0.306 0.000 2.378 80 K HA 0.273 4.593 4.320 0.001 0.000 0.288 80 K C -2.471 174.210 176.600 0.135 0.000 1.057 80 K CA -1.152 54.912 56.287 -0.373 0.000 0.971 80 K CB 0.393 32.228 32.500 -1.107 0.000 0.975 80 K HN 0.277 nan 8.250 nan 0.000 0.475 81 P HA 0.342 nan 4.420 nan 0.000 0.294 81 P C -1.140 176.306 177.300 0.243 0.000 1.323 81 P CA -0.820 62.418 63.100 0.230 0.000 1.015 81 P CB 1.908 33.588 31.700 -0.034 0.000 1.392 82 V N 0.706 120.634 119.914 0.025 0.000 2.588 82 V HA 0.397 4.517 4.120 0.001 0.000 0.304 82 V C -0.672 175.360 176.094 -0.103 0.000 1.042 82 V CA -0.670 61.615 62.300 -0.024 0.000 0.877 82 V CB 1.218 33.026 31.823 -0.025 0.000 0.996 82 V HN 0.411 nan 8.190 nan 0.000 0.425 83 Y N 2.366 122.690 120.300 0.040 0.000 2.308 83 Y HA 0.632 5.182 4.550 0.001 0.000 0.329 83 Y C 0.232 176.082 175.900 -0.084 0.000 1.111 83 Y CA -0.351 57.710 58.100 -0.065 0.000 1.179 83 Y CB 1.955 40.352 38.460 -0.105 0.000 1.201 83 Y HN 0.453 nan 8.280 nan 0.000 0.483 84 V N 4.949 124.824 119.914 -0.066 0.000 2.495 84 V HA 0.375 4.495 4.120 0.001 0.000 0.298 84 V C -0.806 175.174 176.094 -0.189 0.000 1.031 84 V CA -1.151 61.128 62.300 -0.035 0.000 0.871 84 V CB 1.214 33.020 31.823 -0.029 0.000 0.988 84 V HN 0.461 nan 8.190 nan 0.000 0.432 85 F N 1.672 121.706 119.950 0.140 0.000 2.443 85 F HA 0.411 4.938 4.527 0.000 0.000 0.335 85 F C 0.888 176.724 175.800 0.061 0.000 1.104 85 F CA -0.651 57.415 58.000 0.111 0.000 1.013 85 F CB 1.028 40.108 39.000 0.134 0.000 1.136 85 F HN 0.466 nan 8.300 nan 0.000 0.470 86 D N 1.581 122.105 120.400 0.207 0.000 2.478 86 D HA 0.098 4.738 4.640 0.001 0.000 0.234 86 D C 0.492 176.859 176.300 0.112 0.000 1.154 86 D CA 0.636 54.705 54.000 0.115 0.000 0.874 86 D CB 1.323 42.179 40.800 0.095 0.000 1.198 86 D HN 0.762 nan 8.370 nan 0.000 0.455 87 G N 1.367 110.201 108.800 0.057 0.000 3.365 87 G HA2 0.169 4.129 3.960 0.001 0.000 0.185 87 G HA3 0.169 4.129 3.960 0.001 0.000 0.185 87 G C -0.506 174.410 174.900 0.027 0.000 1.565 87 G CA -0.457 44.667 45.100 0.041 0.000 0.984 87 G HN 0.482 nan 8.290 nan 0.000 0.604 88 K N 1.518 121.923 120.400 0.008 0.000 2.316 88 K HA 0.403 4.724 4.320 0.001 0.000 0.289 88 K C -2.802 173.797 176.600 -0.001 0.000 1.070 88 K CA -1.363 54.926 56.287 0.004 0.000 0.928 88 K CB 1.441 33.938 32.500 -0.005 0.000 1.039 88 K HN -0.030 nan 8.250 nan 0.000 0.480 89 P HA 0.044 nan 4.420 nan 0.000 0.261 89 P C -2.368 174.927 177.300 -0.008 0.000 1.183 89 P CA -0.612 62.496 63.100 0.014 0.000 0.761 89 P CB -0.000 31.719 31.700 0.032 0.000 0.785 90 P HA 0.103 nan 4.420 nan 0.000 0.271 90 P C -0.470 176.801 177.300 -0.049 0.000 1.218 90 P CA -0.137 62.918 63.100 -0.074 0.000 0.780 90 P CB 0.439 32.042 31.700 -0.161 0.000 0.901 91 Q N 1.591 121.366 119.800 -0.043 0.000 2.239 91 Q HA 0.275 4.616 4.340 0.001 0.000 0.286 91 Q C -0.242 175.761 176.000 0.005 0.000 1.102 91 Q CA 0.492 56.288 55.803 -0.013 0.000 0.936 91 Q CB -0.346 28.384 28.738 -0.013 0.000 1.127 91 Q HN 0.292 nan 8.270 nan 0.000 0.380 92 L N -0.441 120.812 121.223 0.049 0.000 2.622 92 L HA 0.553 4.893 4.340 0.001 0.000 0.258 92 L C -1.484 175.441 176.870 0.091 0.000 0.996 92 L CA -1.019 53.883 54.840 0.102 0.000 0.858 92 L CB 1.821 44.006 42.059 0.210 0.000 1.449 92 L HN 0.262 nan 8.230 nan 0.000 0.411 93 K N 1.389 121.845 120.400 0.095 0.000 2.281 93 K HA 0.617 4.937 4.320 0.001 0.000 0.272 93 K C -0.464 176.176 176.600 0.068 0.000 1.048 93 K CA 0.172 56.502 56.287 0.071 0.000 0.898 93 K CB 0.972 33.510 32.500 0.065 0.000 1.128 93 K HN 0.856 nan 8.250 nan 0.000 0.460 94 S N 2.276 118.009 115.700 0.056 0.000 2.256 94 S HA 0.182 4.652 4.470 0.001 0.000 0.210 94 S C 0.746 175.366 174.600 0.033 0.000 1.329 94 S CA -0.752 57.474 58.200 0.043 0.000 1.267 94 S CB 0.870 64.098 63.200 0.046 0.000 1.086 94 S HN 0.673 nan 8.310 nan 0.000 0.468 95 G N 0.714 109.532 108.800 0.031 0.000 3.337 95 G HA2 0.318 4.278 3.960 0.001 0.000 0.226 95 G HA3 0.318 4.278 3.960 0.001 0.000 0.226 95 G C 0.560 175.472 174.900 0.020 0.000 1.295 95 G CA 0.021 45.136 45.100 0.025 0.000 1.427 95 G HN 0.927 nan 8.290 nan 0.000 0.535 96 E N -0.168 120.044 120.200 0.019 0.000 1.909 96 E HA 0.495 4.845 4.350 0.001 0.000 0.253 96 E C 0.916 177.525 176.600 0.014 0.000 1.268 96 E CA 0.191 56.600 56.400 0.015 0.000 0.999 96 E CB -1.199 28.510 29.700 0.014 0.000 1.072 96 E HN 1.137 nan 8.360 nan 0.000 0.428 97 L N 0.800 122.031 121.223 0.013 0.000 2.517 97 L HA 0.579 4.919 4.340 0.001 0.000 0.294 97 L C 1.753 178.630 176.870 0.012 0.000 1.264 97 L CA 0.826 55.673 54.840 0.012 0.000 0.839 97 L CB -0.426 41.640 42.059 0.011 0.000 1.098 97 L HN 1.020 nan 8.230 nan 0.000 0.525 98 A N 0.955 123.783 122.820 0.012 0.000 2.712 98 A HA 0.492 4.813 4.320 0.001 0.000 0.211 98 A C 1.099 178.689 177.584 0.011 0.000 1.877 98 A CA 0.847 52.892 52.037 0.012 0.000 0.686 98 A CB -0.504 18.503 19.000 0.013 0.000 1.308 98 A HN 1.294 nan 8.150 nan 0.000 0.498 130 L N 0.228 121.466 121.223 0.026 0.000 2.534 130 L HA 0.920 5.260 4.340 0.001 0.000 0.259 130 L C 0.375 177.265 176.870 0.033 0.000 1.108 130 L CA -0.185 54.674 54.840 0.032 0.000 0.905 130 L CB 0.640 42.722 42.059 0.038 0.000 1.138 130 L HN 2.213 nan 8.230 nan 0.000 0.475 131 V N 0.881 120.813 119.914 0.030 0.000 2.353 131 V HA 0.851 4.971 4.120 0.001 0.000 0.264 131 V C 0.244 176.359 176.094 0.034 0.000 1.049 131 V CA 0.148 62.465 62.300 0.029 0.000 0.896 131 V CB 0.415 32.252 31.823 0.023 0.000 1.025 131 V HN 1.257 nan 8.190 nan 0.000 0.475 132 K N 3.237 123.660 120.400 0.039 0.000 2.258 132 K HA 1.040 5.361 4.320 0.001 0.000 0.236 132 K C -0.481 176.137 176.600 0.032 0.000 1.008 132 K CA -0.018 56.297 56.287 0.046 0.000 0.869 132 K CB 1.838 34.377 32.500 0.064 0.000 1.171 132 K HN 2.352 nan 8.250 nan 0.000 0.447 133 V N 0.651 120.580 119.914 0.025 0.000 2.818 133 V HA 0.649 4.769 4.120 0.001 0.000 0.256 133 V C 0.384 176.436 176.094 -0.069 0.000 0.925 133 V CA -0.048 62.249 62.300 -0.004 0.000 0.908 133 V CB 0.617 32.445 31.823 0.008 0.000 1.052 133 V HN 1.381 nan 8.190 nan 0.000 0.498 134 T N 1.966 116.437 114.554 -0.139 0.000 2.736 134 T HA 0.644 4.994 4.350 0.001 0.000 0.275 134 T C 0.194 174.696 174.700 -0.330 0.000 0.962 134 T CA 0.973 62.833 62.100 -0.400 0.000 1.214 134 T CB -0.504 68.227 68.868 -0.228 0.000 0.904 134 T HN 1.937 nan 8.240 nan 0.000 0.529 135 K N 3.329 123.486 120.400 -0.405 0.000 2.578 135 K HA 0.619 4.939 4.320 0.001 0.000 0.250 135 K C 0.537 177.155 176.600 0.030 0.000 0.955 135 K CA -0.598 55.624 56.287 -0.108 0.000 0.825 135 K CB 0.724 33.215 32.500 -0.015 0.000 1.151 135 K HN 0.609 nan 8.250 nan 0.000 0.432 136 Q N 0.174 119.994 119.800 0.034 0.000 2.439 136 Q HA -0.254 4.086 4.340 0.001 0.000 0.247 136 Q C 0.835 176.946 176.000 0.184 0.000 0.899 136 Q CA 1.998 57.851 55.803 0.083 0.000 1.201 136 Q CB -2.438 26.339 28.738 0.066 0.000 1.608 136 Q HN 1.028 nan 8.270 nan 0.000 0.563 137 H N -0.733 118.354 119.070 0.029 0.000 2.436 137 H HA -0.013 4.544 4.556 0.001 0.000 0.294 137 H C 1.635 177.032 175.328 0.115 0.000 1.048 137 H CA 0.343 56.438 56.048 0.078 0.000 1.353 137 H CB 0.280 30.086 29.762 0.073 0.000 1.414 137 H HN 0.280 nan 8.280 nan 0.000 0.536 138 N N 1.372 120.179 118.700 0.178 0.000 2.204 138 N HA -0.248 4.492 4.740 0.001 0.000 0.192 138 N C 1.363 176.768 175.510 -0.174 0.000 0.938 138 N CA 1.915 54.944 53.050 -0.034 0.000 0.904 138 N CB -0.730 37.659 38.487 -0.163 0.000 1.069 138 N HN 0.470 nan 8.380 nan 0.000 0.711 139 D N 0.770 121.101 120.400 -0.115 0.000 2.126 139 D HA -0.182 4.458 4.640 0.001 0.000 0.190 139 D C 1.709 177.976 176.300 -0.055 0.000 1.001 139 D CA 1.204 55.131 54.000 -0.121 0.000 0.841 139 D CB -0.310 40.453 40.800 -0.061 0.000 0.949 139 D HN 0.538 nan 8.370 nan 0.000 0.446 140 E N 0.189 120.444 120.200 0.091 0.000 2.038 140 E HA -0.171 4.180 4.350 0.001 0.000 0.195 140 E C 2.505 179.163 176.600 0.096 0.000 1.000 140 E CA 0.967 57.500 56.400 0.222 0.000 0.803 140 E CB -0.213 29.714 29.700 0.377 0.000 0.750 140 E HN 0.298 nan 8.360 nan 0.000 0.448 141 C N 0.907 120.242 119.300 0.057 0.000 2.413 141 C HA -0.128 4.332 4.460 0.001 0.000 0.277 141 C C 2.554 177.422 174.990 -0.202 0.000 1.228 141 C CA 0.843 59.839 59.018 -0.037 0.000 1.731 141 C CB -0.705 27.087 27.740 0.086 0.000 2.042 141 C HN 0.398 nan 8.230 nan 0.000 0.468 142 K N -0.509 119.651 120.400 -0.400 0.000 2.160 142 K HA -0.229 4.092 4.320 0.001 0.000 0.206 142 K C 1.896 178.243 176.600 -0.422 0.000 1.047 142 K CA 1.629 57.429 56.287 -0.811 0.000 0.930 142 K CB -0.419 31.546 32.500 -0.892 0.000 0.720 142 K HN 0.720 nan 8.250 nan 0.000 0.450 143 H N -0.125 118.717 119.070 -0.380 0.000 2.299 143 H HA -0.132 4.424 4.556 0.001 0.000 0.302 143 H C 2.142 177.225 175.328 -0.409 0.000 1.078 143 H CA 1.256 57.063 56.048 -0.403 0.000 1.323 143 H CB 0.081 29.501 29.762 -0.570 0.000 1.381 143 H HN 0.065 nan 8.280 nan 0.000 0.498 144 L N 1.289 122.294 121.223 -0.363 0.000 1.971 144 L HA -0.233 4.107 4.340 0.001 0.000 0.215 144 L C 2.436 179.216 176.870 -0.151 0.000 1.072 144 L CA 1.553 56.228 54.840 -0.275 0.000 0.758 144 L CB -0.998 41.005 42.059 -0.093 0.000 0.889 144 L HN 0.361 nan 8.230 nan 0.000 0.433 145 L N -1.084 120.059 121.223 -0.134 0.000 2.021 145 L HA -0.315 4.026 4.340 0.001 0.000 0.215 145 L C 2.723 179.602 176.870 0.015 0.000 1.074 145 L CA 1.786 56.597 54.840 -0.048 0.000 0.760 145 L CB -1.176 40.839 42.059 -0.073 0.000 0.889 145 L HN 0.449 nan 8.230 nan 0.000 0.433 146 S N 0.082 115.787 115.700 0.009 0.000 2.374 146 S HA -0.166 4.304 4.470 0.001 0.000 0.227 146 S C 1.977 176.587 174.600 0.017 0.000 1.037 146 S CA 1.343 59.589 58.200 0.076 0.000 1.024 146 S CB -0.210 63.054 63.200 0.107 0.000 0.861 146 S HN 0.320 nan 8.310 nan 0.000 0.456 147 L N 0.384 121.575 121.223 -0.053 0.000 2.056 147 L HA -0.041 4.300 4.340 0.001 0.000 0.207 147 L C 2.610 179.476 176.870 -0.006 0.000 1.078 147 L CA 1.300 56.104 54.840 -0.060 0.000 0.749 147 L CB -0.529 41.435 42.059 -0.158 0.000 0.901 147 L HN 0.388 nan 8.230 nan 0.000 0.433 148 M N -0.544 119.063 119.600 0.011 0.000 2.557 148 M HA 0.034 4.514 4.480 0.001 0.000 0.259 148 M C 1.408 177.744 176.300 0.060 0.000 1.086 148 M CA 1.051 56.377 55.300 0.043 0.000 1.096 148 M CB -0.177 32.453 32.600 0.050 0.000 1.424 148 M HN 0.487 nan 8.290 nan 0.000 0.488 149 G N 1.338 110.172 108.800 0.056 0.000 2.143 149 G HA2 -0.238 3.723 3.960 0.001 0.000 0.249 149 G HA3 -0.238 3.723 3.960 0.001 0.000 0.249 149 G C -0.124 174.814 174.900 0.064 0.000 0.981 149 G CA -0.369 44.770 45.100 0.065 0.000 0.665 149 G HN 0.353 nan 8.290 nan 0.000 0.528 150 I N 2.231 122.850 120.570 0.083 0.000 2.365 150 I HA 0.440 4.611 4.170 0.001 0.000 0.291 150 I C -1.764 174.378 176.117 0.042 0.000 1.004 150 I CA -2.578 58.768 61.300 0.076 0.000 1.311 150 I CB 1.320 39.448 38.000 0.213 0.000 1.401 150 I HN -0.126 nan 8.210 nan 0.000 0.491 151 P HA 0.260 nan 4.420 nan 0.000 0.275 151 P C -1.704 175.681 177.300 0.143 0.000 1.228 151 P CA -0.094 62.913 63.100 -0.155 0.000 0.786 151 P CB 0.444 31.805 31.700 -0.565 0.000 0.927 152 Y N 0.473 120.782 120.300 0.017 0.000 2.479 152 Y HA 0.692 5.242 4.550 0.001 0.000 0.338 152 Y C -2.028 173.951 175.900 0.131 0.000 1.055 152 Y CA -1.621 56.574 58.100 0.159 0.000 1.023 152 Y CB 0.507 39.202 38.460 0.392 0.000 1.287 152 Y HN 0.006 nan 8.280 nan 0.000 0.447 153 L N 3.638 124.955 121.223 0.157 0.000 2.334 153 L HA 0.510 4.850 4.340 0.001 0.000 0.272 153 L C -0.585 176.412 176.870 0.212 0.000 1.020 153 L CA -0.694 54.179 54.840 0.054 0.000 0.812 153 L CB 1.439 43.504 42.059 0.011 0.000 1.264 153 L HN 0.709 nan 8.230 nan 0.000 0.439 154 D N 1.668 122.139 120.400 0.117 0.000 2.441 154 D HA 0.524 5.164 4.640 0.001 0.000 0.231 154 D C -0.265 176.081 176.300 0.076 0.000 1.073 154 D CA -0.098 53.996 54.000 0.156 0.000 0.850 154 D CB 1.829 42.685 40.800 0.093 0.000 1.062 154 D HN 0.623 nan 8.370 nan 0.000 0.524 155 A N 3.990 126.856 122.820 0.077 0.000 2.272 155 A HA 0.500 4.820 4.320 0.001 0.000 0.275 155 A C -1.553 176.035 177.584 0.007 0.000 1.096 155 A CA -0.836 51.211 52.037 0.017 0.000 0.822 155 A CB 0.452 19.445 19.000 -0.011 0.000 1.088 155 A HN 0.265 nan 8.150 nan 0.000 0.495 156 P HA -0.001 nan 4.420 nan 0.000 0.208 156 P C 1.082 178.365 177.300 -0.028 0.000 1.203 156 P CA 1.337 64.423 63.100 -0.024 0.000 0.920 156 P CB 0.195 31.872 31.700 -0.037 0.000 0.769 157 S N -1.340 114.327 115.700 -0.055 0.000 3.798 157 S HA 0.130 4.600 4.470 0.001 0.000 0.185 157 S C 0.294 174.853 174.600 -0.069 0.000 0.882 157 S CA -0.327 57.836 58.200 -0.062 0.000 1.488 157 S CB -0.715 62.431 63.200 -0.090 0.000 0.639 157 S HN -0.012 nan 8.310 nan 0.000 0.687 158 E N 1.201 121.327 120.200 -0.123 0.000 2.398 158 E HA 0.269 4.619 4.350 0.001 0.000 0.263 158 E C 0.744 177.244 176.600 -0.167 0.000 1.046 158 E CA 0.064 56.385 56.400 -0.133 0.000 0.908 158 E CB 0.824 30.401 29.700 -0.205 0.000 0.963 158 E HN 0.474 nan 8.360 nan 0.000 0.431 159 A N 3.475 126.236 122.820 -0.098 0.000 1.855 159 A HA -0.156 4.164 4.320 0.001 0.000 0.213 159 A C 1.719 179.222 177.584 -0.136 0.000 1.195 159 A CA 1.203 53.189 52.037 -0.085 0.000 0.610 159 A CB -0.326 18.652 19.000 -0.036 0.000 0.837 159 A HN 0.656 nan 8.150 nan 0.000 0.444 160 E N 1.029 121.150 120.200 -0.131 0.000 2.265 160 E HA -0.099 4.251 4.350 0.001 0.000 0.196 160 E C 1.857 178.294 176.600 -0.272 0.000 0.996 160 E CA 1.282 57.609 56.400 -0.122 0.000 0.832 160 E CB -0.698 28.998 29.700 -0.007 0.000 0.756 160 E HN 0.442 nan 8.360 nan 0.000 0.491 161 A N 1.735 124.196 122.820 -0.598 0.000 1.841 161 A HA -0.174 4.147 4.320 0.001 0.000 0.216 161 A C 2.580 179.925 177.584 -0.398 0.000 1.199 161 A CA 2.160 53.620 52.037 -0.961 0.000 0.621 161 A CB -0.964 17.324 19.000 -1.187 0.000 0.835 161 A HN 0.331 nan 8.150 nan 0.000 0.445 162 S N -0.980 114.552 115.700 -0.279 0.000 2.359 162 S HA -0.230 4.241 4.470 0.001 0.000 0.224 162 S C 1.988 176.524 174.600 -0.105 0.000 1.035 162 S CA 1.407 59.518 58.200 -0.150 0.000 1.018 162 S CB -0.848 62.289 63.200 -0.106 0.000 0.876 162 S HN 0.691 nan 8.310 nan 0.000 0.448 163 C N 1.641 120.878 119.300 -0.105 0.000 2.367 163 C HA -0.201 4.259 4.460 0.001 0.000 0.276 163 C C 3.074 178.031 174.990 -0.055 0.000 1.195 163 C CA 0.832 59.808 59.018 -0.071 0.000 1.756 163 C CB -1.580 26.117 27.740 -0.072 0.000 2.046 163 C HN 0.696 nan 8.230 nan 0.000 0.453 164 A N 0.192 122.978 122.820 -0.057 0.000 1.948 164 A HA -0.029 4.292 4.320 0.001 0.000 0.220 164 A C 2.343 179.917 177.584 -0.017 0.000 1.177 164 A CA 2.344 54.370 52.037 -0.019 0.000 0.636 164 A CB -0.904 18.112 19.000 0.027 0.000 0.815 164 A HN 0.678 nan 8.150 nan 0.000 0.449 165 A N -0.193 122.605 122.820 -0.036 0.000 1.908 165 A HA -0.089 4.231 4.320 0.001 0.000 0.218 165 A C 2.176 179.753 177.584 -0.013 0.000 1.181 165 A CA 1.617 53.641 52.037 -0.022 0.000 0.627 165 A CB -0.595 18.381 19.000 -0.039 0.000 0.818 165 A HN 0.508 nan 8.150 nan 0.000 0.445 166 L N -0.690 120.523 121.223 -0.018 0.000 2.027 166 L HA -0.149 4.192 4.340 0.001 0.000 0.206 166 L C 2.536 179.407 176.870 0.002 0.000 1.074 166 L CA 1.145 55.983 54.840 -0.004 0.000 0.745 166 L CB -0.849 41.209 42.059 -0.003 0.000 0.898 166 L HN 0.233 nan 8.230 nan 0.000 0.433 167 V N 0.173 120.079 119.914 -0.013 0.000 2.252 167 V HA -0.354 3.766 4.120 0.001 0.000 0.249 167 V C 2.567 178.653 176.094 -0.014 0.000 1.056 167 V CA 1.946 64.229 62.300 -0.027 0.000 1.022 167 V CB -0.667 31.121 31.823 -0.059 0.000 0.641 167 V HN 0.420 nan 8.190 nan 0.000 0.445 168 K N 0.032 120.430 120.400 -0.004 0.000 2.074 168 K HA -0.193 4.127 4.320 0.001 0.000 0.209 168 K C 2.220 178.828 176.600 0.014 0.000 1.048 168 K CA 1.636 57.927 56.287 0.007 0.000 0.926 168 K CB -0.431 32.078 32.500 0.015 0.000 0.713 168 K HN 0.511 nan 8.250 nan 0.000 0.444 169 A N 0.153 122.982 122.820 0.015 0.000 2.066 169 A HA 0.045 4.365 4.320 0.001 0.000 0.218 169 A C 1.437 179.038 177.584 0.029 0.000 1.157 169 A CA 1.316 53.365 52.037 0.020 0.000 0.670 169 A CB -0.359 18.652 19.000 0.018 0.000 0.804 169 A HN 0.474 nan 8.150 nan 0.000 0.453 170 G N -1.226 107.593 108.800 0.032 0.000 2.142 170 G HA2 -0.188 3.773 3.960 0.001 0.000 0.225 170 G HA3 -0.188 3.773 3.960 0.001 0.000 0.225 170 G C 0.528 175.465 174.900 0.061 0.000 1.015 170 G CA 0.454 45.584 45.100 0.049 0.000 0.716 170 G HN 0.329 nan 8.290 nan 0.000 0.508 171 K N -0.599 119.835 120.400 0.056 0.000 2.374 171 K HA 0.548 4.868 4.320 0.001 0.000 0.196 171 K C 0.442 177.098 176.600 0.093 0.000 1.023 171 K CA 0.245 56.574 56.287 0.070 0.000 1.103 171 K CB 1.301 33.832 32.500 0.052 0.000 0.848 171 K HN 0.752 nan 8.250 nan 0.000 0.528 172 V N 0.005 119.972 119.914 0.088 0.000 3.108 172 V HA 0.082 4.203 4.120 0.001 0.000 0.287 172 V C -0.276 175.887 176.094 0.114 0.000 1.436 172 V CA -0.929 61.437 62.300 0.109 0.000 1.001 172 V CB 1.844 33.712 31.823 0.075 0.000 1.141 172 V HN 0.150 nan 8.190 nan 0.000 0.443 173 Y N 4.542 124.872 120.300 0.050 0.000 2.200 173 Y HA 0.496 5.046 4.550 0.000 0.000 0.290 173 Y C 0.646 176.576 175.900 0.049 0.000 1.137 173 Y CA 1.827 59.965 58.100 0.063 0.000 1.163 173 Y CB 0.290 38.801 38.460 0.085 0.000 0.988 173 Y HN 0.915 nan 8.280 nan 0.000 0.518 174 A N -0.819 121.952 122.820 -0.081 0.000 2.529 174 A HA 0.806 5.126 4.320 0.001 0.000 0.296 174 A C -1.522 176.017 177.584 -0.076 0.000 1.205 174 A CA -0.567 51.359 52.037 -0.184 0.000 0.671 174 A CB 0.118 19.004 19.000 -0.190 0.000 1.301 174 A HN 0.467 nan 8.150 nan 0.000 0.450 175 A N -0.506 122.264 122.820 -0.083 0.000 2.337 175 A HA 0.821 5.141 4.320 0.001 0.000 0.329 175 A C -0.069 177.474 177.584 -0.068 0.000 1.146 175 A CA 0.066 52.064 52.037 -0.064 0.000 0.800 175 A CB 0.987 19.957 19.000 -0.049 0.000 1.220 175 A HN 2.358 nan 8.150 nan 0.000 0.472 176 A N 2.220 124.992 122.820 -0.081 0.000 2.291 176 A HA 0.852 5.172 4.320 0.001 0.000 0.311 176 A C -0.091 177.450 177.584 -0.072 0.000 1.224 176 A CA -0.101 51.884 52.037 -0.087 0.000 0.821 176 A CB 0.454 19.384 19.000 -0.117 0.000 1.172 176 A HN 1.420 nan 8.150 nan 0.000 0.494 177 T N 0.083 114.602 114.554 -0.059 0.000 2.775 177 T HA 0.397 4.747 4.350 0.001 0.000 0.320 177 T C -0.246 174.425 174.700 -0.049 0.000 1.597 177 T CA -0.653 61.419 62.100 -0.046 0.000 1.022 177 T CB 1.276 70.128 68.868 -0.026 0.000 1.485 177 T HN 0.375 nan 8.240 nan 0.000 0.494 178 E N 0.216 120.395 120.200 -0.035 0.000 2.364 178 E HA 0.064 4.414 4.350 0.001 0.000 0.196 178 E C 0.200 176.778 176.600 -0.036 0.000 0.990 178 E CA 0.178 56.561 56.400 -0.028 0.000 0.886 178 E CB 0.183 29.892 29.700 0.016 0.000 0.866 178 E HN 0.656 nan 8.360 nan 0.000 0.493 179 D N 1.179 121.565 120.400 -0.023 0.000 2.338 179 D HA 0.041 4.681 4.640 0.001 0.000 0.255 179 D C 0.835 177.120 176.300 -0.026 0.000 1.237 179 D CA 0.018 54.010 54.000 -0.013 0.000 0.883 179 D CB 0.696 41.509 40.800 0.021 0.000 1.087 179 D HN -0.049 nan 8.370 nan 0.000 0.485 180 M N 2.148 121.706 119.600 -0.070 0.000 2.619 180 M HA -0.092 4.388 4.480 0.001 0.000 0.251 180 M C 1.059 177.347 176.300 -0.021 0.000 1.106 180 M CA 0.374 55.604 55.300 -0.117 0.000 1.086 180 M CB -0.053 32.410 32.600 -0.229 0.000 1.465 180 M HN 0.335 nan 8.290 nan 0.000 0.506 181 D N -0.156 120.278 120.400 0.057 0.000 2.390 181 D HA -0.129 4.511 4.640 0.001 0.000 0.235 181 D C 1.675 178.184 176.300 0.349 0.000 1.040 181 D CA 0.348 54.450 54.000 0.171 0.000 0.923 181 D CB -0.876 40.067 40.800 0.237 0.000 0.886 181 D HN 0.302 nan 8.370 nan 0.000 0.532 182 C N -0.420 119.026 119.300 0.243 0.000 2.467 182 C HA 0.150 4.610 4.460 0.001 0.000 0.279 182 C C 2.585 177.727 174.990 0.252 0.000 1.347 182 C CA 0.011 59.192 59.018 0.272 0.000 1.748 182 C CB -1.264 26.542 27.740 0.109 0.000 1.977 182 C HN 0.417 nan 8.230 nan 0.000 0.501 183 L N 0.239 121.561 121.223 0.164 0.000 2.005 183 L HA -0.100 4.240 4.340 0.001 0.000 0.207 183 L C 2.915 179.965 176.870 0.299 0.000 1.072 183 L CA 2.192 57.134 54.840 0.169 0.000 0.744 183 L CB -1.170 40.960 42.059 0.118 0.000 0.895 183 L HN 0.354 nan 8.230 nan 0.000 0.433 184 T N -0.824 113.907 114.554 0.296 0.000 2.897 184 T HA -0.211 4.140 4.350 0.001 0.000 0.271 184 T C 1.393 176.210 174.700 0.195 0.000 1.084 184 T CA 1.173 63.353 62.100 0.133 0.000 1.123 184 T CB -0.262 68.334 68.868 -0.453 0.000 0.865 184 T HN 0.132 nan 8.240 nan 0.000 0.496 185 F N 0.905 121.026 119.950 0.285 0.000 2.802 185 F HA 0.347 4.875 4.527 0.001 0.000 0.300 185 F C 1.977 177.861 175.800 0.141 0.000 1.168 185 F CA 0.266 58.416 58.000 0.250 0.000 1.433 185 F CB -0.262 38.842 39.000 0.173 0.000 1.115 185 F HN 0.403 nan 8.300 nan 0.000 0.582 186 G N -0.843 108.134 108.800 0.294 0.000 2.195 186 G HA2 -0.262 3.698 3.960 0.001 0.000 0.224 186 G HA3 -0.262 3.698 3.960 0.001 0.000 0.224 186 G C 0.600 175.568 174.900 0.114 0.000 0.990 186 G CA 0.168 45.375 45.100 0.179 0.000 0.639 186 G HN 0.344 nan 8.290 nan 0.000 0.514 187 S N 1.785 117.558 115.700 0.120 0.000 2.629 187 S HA 0.338 4.808 4.470 0.001 0.000 0.302 187 S C 0.004 174.613 174.600 0.015 0.000 1.244 187 S CA 0.118 58.350 58.200 0.052 0.000 1.098 187 S CB 0.907 64.135 63.200 0.046 0.000 0.858 187 S HN 0.178 nan 8.310 nan 0.000 0.502 188 P HA -0.060 nan 4.420 nan 0.000 0.216 188 P C -0.429 176.847 177.300 -0.040 0.000 1.153 188 P CA 0.907 64.001 63.100 -0.010 0.000 0.858 188 P CB 0.155 31.847 31.700 -0.014 0.000 0.789 189 V N -1.062 118.783 119.914 -0.115 0.000 2.841 189 V HA 0.555 4.675 4.120 0.001 0.000 0.310 189 V C -0.650 175.352 176.094 -0.153 0.000 1.090 189 V CA -0.950 61.216 62.300 -0.224 0.000 0.930 189 V CB 2.395 33.962 31.823 -0.428 0.000 1.014 189 V HN -0.176 nan 8.190 nan 0.000 0.425 190 L N 5.035 126.198 121.223 -0.100 0.000 2.516 190 L HA 0.779 5.119 4.340 0.001 0.000 0.267 190 L C -0.734 176.165 176.870 0.049 0.000 0.957 190 L CA -0.473 54.353 54.840 -0.023 0.000 0.860 190 L CB 1.851 43.911 42.059 0.003 0.000 1.265 190 L HN 0.859 nan 8.230 nan 0.000 0.403 191 M N 2.976 122.572 119.600 -0.006 0.000 2.268 191 M HA 0.668 5.148 4.480 0.001 0.000 0.344 191 M C -1.091 175.185 176.300 -0.040 0.000 1.106 191 M CA -0.555 54.739 55.300 -0.009 0.000 1.010 191 M CB 1.752 34.290 32.600 -0.103 0.000 1.649 191 M HN 0.556 nan 8.290 nan 0.000 0.443 192 R N 1.569 122.038 120.500 -0.052 0.000 2.589 192 R HA 0.536 4.876 4.340 0.001 0.000 0.293 192 R C -0.827 175.326 176.300 -0.244 0.000 0.963 192 R CA -0.855 55.131 56.100 -0.190 0.000 0.905 192 R CB 0.938 31.061 30.300 -0.296 0.000 1.144 192 R HN 1.091 nan 8.270 nan 0.000 0.459 193 H N 0.225 119.299 119.070 0.006 0.000 3.076 193 H HA -0.103 4.453 4.556 0.001 0.000 0.236 193 H C 0.263 175.577 175.328 -0.023 0.000 1.235 193 H CA -0.055 55.990 56.048 -0.004 0.000 1.093 193 H CB -0.687 29.088 29.762 0.021 0.000 1.221 193 H HN 0.362 nan 8.280 nan 0.000 0.326 194 L N 0.861 122.111 121.223 0.044 0.000 2.592 194 L HA 0.153 4.493 4.340 0.001 0.000 0.227 194 L C 1.868 178.746 176.870 0.014 0.000 1.127 194 L CA 1.902 56.740 54.840 -0.002 0.000 0.884 194 L CB 0.424 42.436 42.059 -0.077 0.000 1.065 194 L HN 0.545 nan 8.230 nan 0.000 0.457 195 T N -6.521 108.027 114.554 -0.010 0.000 3.236 195 T HA 0.220 4.571 4.350 0.001 0.000 0.265 195 T C 1.634 176.243 174.700 -0.151 0.000 0.912 195 T CA 0.339 62.397 62.100 -0.071 0.000 0.946 195 T CB -0.512 68.227 68.868 -0.216 0.000 1.241 195 T HN -0.037 nan 8.240 nan 0.000 0.513 196 A N 1.886 124.645 122.820 -0.101 0.000 2.298 196 A HA 0.163 4.483 4.320 0.001 0.000 0.215 196 A C 1.528 179.100 177.584 -0.019 0.000 1.193 196 A CA 1.021 53.020 52.037 -0.063 0.000 0.697 196 A CB -1.282 17.753 19.000 0.058 0.000 0.774 196 A HN 0.587 nan 8.150 nan 0.000 0.492 197 S N 0.895 116.603 115.700 0.015 0.000 2.752 197 S HA 0.234 4.704 4.470 0.001 0.000 0.329 197 S C 0.145 174.780 174.600 0.059 0.000 1.204 197 S CA 0.706 58.927 58.200 0.036 0.000 1.252 197 S CB -0.680 62.562 63.200 0.070 0.000 1.053 197 S HN 0.753 nan 8.310 nan 0.000 0.533 201 K N 1.564 121.948 120.400 -0.026 0.000 2.956 201 K HA 0.588 4.908 4.320 0.001 0.000 0.239 201 K C -0.298 176.280 176.600 -0.037 0.000 1.253 201 K CA -0.101 56.172 56.287 -0.023 0.000 0.963 201 K CB -0.561 31.940 32.500 0.001 0.000 1.297 201 K HN 0.818 nan 8.250 nan 0.000 0.566 202 L N 1.275 122.439 121.223 -0.099 0.000 2.483 202 L HA 0.303 4.644 4.340 0.001 0.000 0.275 202 L C -1.843 175.017 176.870 -0.017 0.000 1.220 202 L CA -1.724 53.045 54.840 -0.119 0.000 0.833 202 L CB 0.270 42.114 42.059 -0.357 0.000 1.102 202 L HN 0.376 nan 8.230 nan 0.000 0.490 203 P HA 0.221 nan 4.420 nan 0.000 0.275 203 P C -0.387 177.036 177.300 0.205 0.000 1.227 203 P CA -0.354 62.814 63.100 0.113 0.000 0.781 203 P CB 0.464 32.219 31.700 0.092 0.000 0.906 204 I N 2.623 123.302 120.570 0.182 0.000 2.668 204 I HA -0.041 4.129 4.170 0.001 0.000 0.285 204 I C 1.088 177.285 176.117 0.134 0.000 1.168 204 I CA 0.380 61.777 61.300 0.162 0.000 1.424 204 I CB -0.155 37.904 38.000 0.099 0.000 1.377 204 I HN 0.395 nan 8.210 nan 0.000 0.560 205 Q N 6.026 125.853 119.800 0.044 0.000 2.322 205 Q HA 0.480 4.820 4.340 0.001 0.000 0.265 205 Q C -0.872 175.064 176.000 -0.106 0.000 0.985 205 Q CA -0.849 54.918 55.803 -0.060 0.000 0.849 205 Q CB 2.260 30.920 28.738 -0.132 0.000 1.274 205 Q HN 0.563 nan 8.270 nan 0.000 0.449 206 E N 3.782 123.904 120.200 -0.130 0.000 2.113 206 E HA 0.304 4.654 4.350 0.001 0.000 0.273 206 E C -1.508 174.927 176.600 -0.274 0.000 0.924 206 E CA -0.675 55.672 56.400 -0.088 0.000 0.764 206 E CB 0.727 30.481 29.700 0.091 0.000 1.104 206 E HN 0.550 nan 8.360 nan 0.000 0.406 207 F N 2.851 122.730 119.950 -0.118 0.000 2.404 207 F HA 0.280 4.807 4.527 0.000 0.000 0.339 207 F C 0.553 176.222 175.800 -0.218 0.000 1.105 207 F CA -0.656 57.286 58.000 -0.096 0.000 1.087 207 F CB 1.120 40.083 39.000 -0.062 0.000 1.143 207 F HN 0.419 nan 8.300 nan 0.000 0.491 208 H N 4.808 123.956 119.070 0.130 0.000 2.581 208 H HA 0.148 4.704 4.556 0.000 0.000 0.308 208 H C 0.787 176.127 175.328 0.019 0.000 1.040 208 H CA -0.431 55.649 56.048 0.054 0.000 1.231 208 H CB 1.903 31.681 29.762 0.026 0.000 1.396 208 H HN 0.671 nan 8.280 nan 0.000 0.467 209 L N 3.977 125.237 121.223 0.062 0.000 1.978 209 L HA -0.293 4.048 4.340 0.001 0.000 0.218 209 L C 2.436 179.266 176.870 -0.067 0.000 1.075 209 L CA 2.398 57.210 54.840 -0.046 0.000 0.767 209 L CB -0.696 41.330 42.059 -0.055 0.000 0.890 209 L HN 0.697 nan 8.230 nan 0.000 0.434 210 S N -0.809 114.887 115.700 -0.006 0.000 2.381 210 S HA -0.348 4.123 4.470 0.001 0.000 0.230 210 S C 2.162 176.743 174.600 -0.032 0.000 1.052 210 S CA 1.635 59.821 58.200 -0.023 0.000 1.068 210 S CB -0.730 62.470 63.200 0.001 0.000 0.918 210 S HN 0.435 nan 8.310 nan 0.000 0.448 211 R N 1.153 121.656 120.500 0.005 0.000 2.096 211 R HA 0.264 4.605 4.340 0.001 0.000 0.235 211 R C 2.284 178.570 176.300 -0.025 0.000 1.127 211 R CA 1.438 57.537 56.100 -0.001 0.000 0.968 211 R CB -0.987 29.332 30.300 0.031 0.000 0.861 211 R HN 0.606 nan 8.270 nan 0.000 0.440 212 I N 0.061 120.600 120.570 -0.051 0.000 2.208 212 I HA -0.324 3.846 4.170 0.001 0.000 0.245 212 I C 1.806 177.825 176.117 -0.162 0.000 1.097 212 I CA 1.330 62.562 61.300 -0.112 0.000 1.363 212 I CB -0.214 37.642 38.000 -0.240 0.000 1.051 212 I HN 0.153 nan 8.210 nan 0.000 0.413 213 L N -0.222 120.885 121.223 -0.193 0.000 2.072 213 L HA -0.214 4.126 4.340 0.001 0.000 0.205 213 L C 2.631 179.460 176.870 -0.070 0.000 1.079 213 L CA 1.173 55.922 54.840 -0.152 0.000 0.752 213 L CB -0.645 41.327 42.059 -0.146 0.000 0.906 213 L HN 0.340 nan 8.230 nan 0.000 0.436 214 Q N 0.304 120.072 119.800 -0.053 0.000 1.948 214 Q HA -0.242 4.098 4.340 0.001 0.000 0.205 214 Q C 2.135 178.122 176.000 -0.021 0.000 0.992 214 Q CA 1.729 57.514 55.803 -0.030 0.000 0.849 214 Q CB 0.004 28.727 28.738 -0.025 0.000 0.918 214 Q HN 0.358 nan 8.270 nan 0.000 0.421 215 E N 0.362 120.551 120.200 -0.019 0.000 2.068 215 E HA -0.242 4.109 4.350 0.001 0.000 0.207 215 E C 2.107 178.705 176.600 -0.004 0.000 1.032 215 E CA 1.509 57.904 56.400 -0.007 0.000 0.839 215 E CB -0.381 29.320 29.700 0.001 0.000 0.758 215 E HN 0.466 nan 8.360 nan 0.000 0.457 216 L N -0.515 120.704 121.223 -0.007 0.000 2.376 216 L HA -0.016 4.324 4.340 0.001 0.000 0.219 216 L C 1.300 178.172 176.870 0.004 0.000 1.133 216 L CA 0.614 55.458 54.840 0.006 0.000 0.816 216 L CB -0.382 41.690 42.059 0.022 0.000 0.933 216 L HN 0.317 nan 8.230 nan 0.000 0.449 217 G N 0.949 109.746 108.800 -0.005 0.000 2.256 217 G HA2 -0.259 3.701 3.960 0.001 0.000 0.272 217 G HA3 -0.259 3.701 3.960 0.001 0.000 0.272 217 G C -0.203 174.700 174.900 0.005 0.000 1.076 217 G CA 0.091 45.189 45.100 -0.003 0.000 0.882 217 G HN 0.243 nan 8.290 nan 0.000 0.497 218 L N -0.771 120.456 121.223 0.006 0.000 2.256 218 L HA 0.737 5.077 4.340 0.001 0.000 0.261 218 L C 0.228 177.108 176.870 0.017 0.000 1.022 218 L CA -1.183 53.674 54.840 0.029 0.000 0.828 218 L CB 1.969 44.071 42.059 0.072 0.000 1.374 218 L HN 0.431 nan 8.230 nan 0.000 0.436 219 N N -1.215 117.511 118.700 0.044 0.000 2.238 219 N HA 0.246 4.987 4.740 0.001 0.000 0.302 219 N C 0.125 175.680 175.510 0.075 0.000 1.072 219 N CA -0.703 52.369 53.050 0.037 0.000 0.792 219 N CB 1.586 40.096 38.487 0.038 0.000 1.425 219 N HN 0.480 nan 8.380 nan 0.000 0.478 220 Q N 0.637 120.473 119.800 0.060 0.000 2.167 220 Q HA -0.338 4.003 4.340 0.001 0.000 0.218 220 Q C 1.061 177.133 176.000 0.121 0.000 1.033 220 Q CA 2.215 58.083 55.803 0.108 0.000 0.918 220 Q CB -0.306 28.476 28.738 0.073 0.000 1.019 220 Q HN 0.774 nan 8.270 nan 0.000 0.417 221 E N 0.007 120.258 120.200 0.086 0.000 2.007 221 E HA -0.254 4.096 4.350 0.001 0.000 0.203 221 E C 2.040 178.701 176.600 0.101 0.000 1.020 221 E CA 1.756 58.215 56.400 0.099 0.000 0.845 221 E CB -0.519 29.264 29.700 0.139 0.000 0.779 221 E HN 0.590 nan 8.360 nan 0.000 0.466 222 Q N -0.387 119.477 119.800 0.107 0.000 2.118 222 Q HA -0.229 4.112 4.340 0.001 0.000 0.211 222 Q C 2.112 178.165 176.000 0.087 0.000 0.998 222 Q CA 1.922 57.780 55.803 0.091 0.000 0.872 222 Q CB -0.434 28.353 28.738 0.081 0.000 0.925 222 Q HN 0.216 nan 8.270 nan 0.000 0.414 223 F N 0.784 120.699 119.950 -0.058 0.000 2.091 223 F HA -0.268 4.259 4.527 0.001 0.000 0.299 223 F C 2.017 177.715 175.800 -0.170 0.000 1.103 223 F CA 1.424 59.366 58.000 -0.098 0.000 1.228 223 F CB -0.568 38.377 39.000 -0.092 0.000 0.984 223 F HN -0.153 nan 8.300 nan 0.000 0.477 224 V N 0.408 120.128 119.914 -0.323 0.000 2.332 224 V HA -0.338 3.783 4.120 0.001 0.000 0.248 224 V C 2.185 177.983 176.094 -0.494 0.000 1.055 224 V CA 2.287 64.221 62.300 -0.610 0.000 1.038 224 V CB -0.836 30.643 31.823 -0.572 0.000 0.651 224 V HN 0.267 nan 8.190 nan 0.000 0.450 225 D N -0.274 119.999 120.400 -0.211 0.000 2.144 225 D HA -0.135 4.505 4.640 0.001 0.000 0.199 225 D C 1.926 178.119 176.300 -0.178 0.000 0.984 225 D CA 1.118 55.053 54.000 -0.109 0.000 0.834 225 D CB -0.319 40.483 40.800 0.003 0.000 0.955 225 D HN 0.378 nan 8.370 nan 0.000 0.465 226 L N 0.287 121.385 121.223 -0.209 0.000 2.012 226 L HA -0.167 4.173 4.340 0.001 0.000 0.210 226 L C 2.127 178.818 176.870 -0.298 0.000 1.073 226 L CA 1.681 56.405 54.840 -0.193 0.000 0.748 226 L CB -0.831 41.153 42.059 -0.126 0.000 0.891 226 L HN 0.072 nan 8.230 nan 0.000 0.431 227 C N -0.056 118.912 119.300 -0.552 0.000 2.442 227 C HA -0.161 4.299 4.460 0.001 0.000 0.279 227 C C 2.734 177.498 174.990 -0.378 0.000 1.237 227 C CA 1.132 59.800 59.018 -0.583 0.000 1.722 227 C CB -0.955 26.219 27.740 -0.943 0.000 2.056 227 C HN 0.635 nan 8.230 nan 0.000 0.469 228 I N 0.523 120.870 120.570 -0.371 0.000 2.194 228 I HA -0.278 3.893 4.170 0.001 0.000 0.246 228 I C 2.506 178.614 176.117 -0.015 0.000 1.093 228 I CA 1.583 62.795 61.300 -0.146 0.000 1.355 228 I CB -0.631 37.321 38.000 -0.080 0.000 1.046 228 I HN 0.391 nan 8.210 nan 0.000 0.413 229 L N -0.154 121.044 121.223 -0.043 0.000 2.079 229 L HA -0.247 4.093 4.340 0.001 0.000 0.210 229 L C 2.568 179.421 176.870 -0.029 0.000 1.081 229 L CA 1.275 56.123 54.840 0.013 0.000 0.752 229 L CB -0.292 41.752 42.059 -0.024 0.000 0.896 229 L HN 0.277 nan 8.230 nan 0.000 0.433 230 L N -0.658 120.514 121.223 -0.084 0.000 2.044 230 L HA 0.027 4.368 4.340 0.001 0.000 0.205 230 L C 1.058 177.890 176.870 -0.063 0.000 1.075 230 L CA 1.681 56.472 54.840 -0.081 0.000 0.747 230 L CB -0.534 41.459 42.059 -0.112 0.000 0.903 230 L HN 0.287 nan 8.230 nan 0.000 0.435 231 G N -1.237 107.522 108.800 -0.069 0.000 3.250 231 G HA2 0.078 4.038 3.960 0.001 0.000 0.235 231 G HA3 0.078 4.038 3.960 0.001 0.000 0.235 231 G C -0.456 174.403 174.900 -0.068 0.000 3.899 231 G CA -0.023 45.048 45.100 -0.048 0.000 0.435 231 G HN 0.182 nan 8.290 nan 0.000 0.310 232 S N -0.381 115.290 115.700 -0.049 0.000 2.608 232 S HA 0.374 4.844 4.470 0.001 0.000 0.261 232 S C 0.946 175.454 174.600 -0.153 0.000 1.314 232 S CA 0.058 58.216 58.200 -0.070 0.000 0.992 232 S CB 0.843 64.081 63.200 0.064 0.000 0.935 232 S HN 0.288 nan 8.310 nan 0.000 0.564 233 D N 0.700 120.848 120.400 -0.421 0.000 2.349 233 D HA 0.090 4.731 4.640 0.001 0.000 0.215 233 D C 0.273 176.279 176.300 -0.490 0.000 1.016 233 D CA 0.710 54.405 54.000 -0.508 0.000 0.870 233 D CB 0.064 40.447 40.800 -0.696 0.000 0.917 233 D HN 0.628 nan 8.370 nan 0.000 0.524 234 Y N -0.115 120.241 120.300 0.094 0.000 2.444 234 Y HA 0.206 4.756 4.550 0.001 0.000 0.249 234 Y C 0.833 176.798 175.900 0.108 0.000 1.134 234 Y CA -1.145 56.995 58.100 0.068 0.000 1.261 234 Y CB -0.021 38.440 38.460 0.002 0.000 1.143 234 Y HN -0.036 nan 8.280 nan 0.000 0.523 235 C N -1.754 117.680 119.300 0.224 0.000 3.259 235 C HA 0.374 4.834 4.460 0.001 0.000 0.431 235 C C -0.466 174.705 174.990 0.301 0.000 0.967 235 C CA -1.700 57.487 59.018 0.282 0.000 1.175 235 C CB 0.157 28.099 27.740 0.337 0.000 1.566 235 C HN 0.343 nan 8.230 nan 0.000 0.615 236 E N 2.322 122.663 120.200 0.236 0.000 2.537 236 E HA 0.316 4.666 4.350 0.001 0.000 0.269 236 E C 0.917 177.598 176.600 0.135 0.000 1.038 236 E CA 1.045 57.509 56.400 0.107 0.000 0.977 236 E CB 0.626 30.319 29.700 -0.012 0.000 0.973 236 E HN 0.934 nan 8.360 nan 0.000 0.456 237 S N 1.812 117.513 115.700 0.003 0.000 2.758 237 S HA 0.417 4.887 4.470 0.001 0.000 0.292 237 S C 0.209 174.656 174.600 -0.256 0.000 1.131 237 S CA -0.949 57.244 58.200 -0.013 0.000 0.997 237 S CB 0.818 64.018 63.200 0.000 0.000 1.111 237 S HN 0.333 nan 8.310 nan 0.000 0.552 238 I N 2.133 122.557 120.570 -0.243 0.000 2.329 238 I HA 0.201 4.372 4.170 0.001 0.000 0.295 238 I C 1.107 177.103 176.117 -0.202 0.000 1.109 238 I CA 0.053 61.161 61.300 -0.320 0.000 1.297 238 I CB -0.173 37.672 38.000 -0.258 0.000 1.433 238 I HN 0.785 nan 8.210 nan 0.000 0.509 239 R N 4.515 124.908 120.500 -0.177 0.000 2.638 239 R HA 0.123 4.463 4.340 0.001 0.000 0.268 239 R C 1.199 177.451 176.300 -0.080 0.000 1.006 239 R CA 1.340 57.376 56.100 -0.107 0.000 1.088 239 R CB 0.344 30.594 30.300 -0.083 0.000 0.950 239 R HN 0.913 nan 8.270 nan 0.000 0.419 240 G N 3.878 112.644 108.800 -0.058 0.000 2.336 240 G HA2 -0.289 3.671 3.960 0.001 0.000 0.233 240 G HA3 -0.289 3.671 3.960 0.001 0.000 0.233 240 G C 0.385 175.234 174.900 -0.086 0.000 1.053 240 G CA 0.107 45.189 45.100 -0.029 0.000 0.625 240 G HN 0.589 nan 8.290 nan 0.000 0.511 241 I N 2.858 123.321 120.570 -0.178 0.000 2.598 241 I HA 0.381 4.551 4.170 0.001 0.000 0.284 241 I C 1.436 177.485 176.117 -0.113 0.000 1.140 241 I CA 0.599 61.770 61.300 -0.215 0.000 1.420 241 I CB 0.717 38.564 38.000 -0.254 0.000 1.387 241 I HN 0.262 nan 8.210 nan 0.000 0.553 242 G N 6.594 115.343 108.800 -0.086 0.000 2.395 242 G HA2 0.300 4.260 3.960 0.001 0.000 0.283 242 G HA3 0.300 4.260 3.960 0.001 0.000 0.283 242 G C -1.861 173.011 174.900 -0.047 0.000 1.178 242 G CA -1.173 43.898 45.100 -0.048 0.000 0.837 242 G HN 0.407 nan 8.290 nan 0.000 0.518 243 P HA -0.211 nan 4.420 nan 0.000 0.218 243 P C 1.929 179.216 177.300 -0.020 0.000 1.154 243 P CA 1.263 64.346 63.100 -0.029 0.000 0.872 243 P CB 0.296 31.986 31.700 -0.017 0.000 0.790 244 K N -0.718 119.674 120.400 -0.013 0.000 1.973 244 K HA -0.126 4.195 4.320 0.001 0.000 0.212 244 K C 2.428 179.019 176.600 -0.014 0.000 1.047 244 K CA 2.033 58.317 56.287 -0.006 0.000 0.937 244 K CB -1.318 31.182 32.500 -0.000 0.000 0.721 244 K HN 0.007 nan 8.250 nan 0.000 0.440 245 R N 1.329 121.816 120.500 -0.022 0.000 2.113 245 R HA -0.158 4.182 4.340 0.001 0.000 0.244 245 R C 2.502 178.777 176.300 -0.042 0.000 1.142 245 R CA 2.395 58.477 56.100 -0.030 0.000 0.953 245 R CB -1.764 28.506 30.300 -0.051 0.000 0.860 245 R HN 0.439 nan 8.270 nan 0.000 0.438 246 A N 0.345 123.132 122.820 -0.054 0.000 1.884 246 A HA -0.129 4.191 4.320 0.001 0.000 0.219 246 A C 2.639 180.204 177.584 -0.031 0.000 1.197 246 A CA 2.385 54.391 52.037 -0.051 0.000 0.637 246 A CB -0.877 18.091 19.000 -0.053 0.000 0.827 246 A HN 0.490 nan 8.150 nan 0.000 0.450 247 V N 0.455 120.358 119.914 -0.019 0.000 2.233 247 V HA -0.318 3.802 4.120 0.001 0.000 0.247 247 V C 2.367 178.451 176.094 -0.017 0.000 1.050 247 V CA 2.654 64.951 62.300 -0.006 0.000 1.010 247 V CB -1.070 30.757 31.823 0.006 0.000 0.637 247 V HN 0.767 nan 8.190 nan 0.000 0.444 248 D N 0.165 120.551 120.400 -0.022 0.000 2.137 248 D HA -0.229 4.411 4.640 0.001 0.000 0.189 248 D C 2.034 178.293 176.300 -0.068 0.000 0.998 248 D CA 2.011 55.989 54.000 -0.038 0.000 0.839 248 D CB -0.381 40.404 40.800 -0.026 0.000 0.962 248 D HN 0.339 nan 8.370 nan 0.000 0.446 249 L N -0.038 121.159 121.223 -0.043 0.000 2.103 249 L HA -0.238 4.102 4.340 0.001 0.000 0.215 249 L C 2.452 179.302 176.870 -0.034 0.000 1.080 249 L CA 0.702 55.531 54.840 -0.019 0.000 0.764 249 L CB -0.438 41.639 42.059 0.030 0.000 0.890 249 L HN 0.332 nan 8.230 nan 0.000 0.435 250 I N -0.327 120.228 120.570 -0.026 0.000 2.277 250 I HA -0.215 3.956 4.170 0.001 0.000 0.243 250 I C 2.654 178.752 176.117 -0.032 0.000 1.094 250 I CA 1.331 62.625 61.300 -0.010 0.000 1.393 250 I CB -1.038 36.962 38.000 0.001 0.000 1.078 250 I HN 0.498 nan 8.210 nan 0.000 0.417 251 Q N 1.150 120.922 119.800 -0.047 0.000 2.291 251 Q HA -0.136 4.205 4.340 0.001 0.000 0.205 251 Q C 2.162 178.099 176.000 -0.104 0.000 0.970 251 Q CA 1.663 57.436 55.803 -0.050 0.000 0.876 251 Q CB -0.611 28.107 28.738 -0.034 0.000 0.935 251 Q HN 0.486 nan 8.270 nan 0.000 0.455 252 K N 2.072 122.344 120.400 -0.213 0.000 1.975 252 K HA -0.035 4.285 4.320 0.001 0.000 0.210 252 K C 0.812 177.180 176.600 -0.386 0.000 1.041 252 K CA 1.337 57.389 56.287 -0.393 0.000 0.942 252 K CB -0.968 31.106 32.500 -0.710 0.000 0.729 252 K HN 0.486 nan 8.250 nan 0.000 0.439 253 H N 1.072 120.152 119.070 0.016 0.000 2.690 253 H HA 0.283 4.839 4.556 0.001 0.000 0.280 253 H C 0.244 175.579 175.328 0.013 0.000 1.138 253 H CA -0.700 55.357 56.048 0.015 0.000 1.241 253 H CB 1.342 31.114 29.762 0.017 0.000 1.394 253 H HN 0.327 nan 8.280 nan 0.000 0.489 254 K N 1.117 121.560 120.400 0.072 0.000 2.334 254 K HA -0.169 4.151 4.320 0.001 0.000 0.204 254 K C 0.950 177.584 176.600 0.056 0.000 1.043 254 K CA 1.080 57.398 56.287 0.052 0.000 0.933 254 K CB -0.047 32.481 32.500 0.047 0.000 0.734 254 K HN 0.591 nan 8.250 nan 0.000 0.479 255 S N -1.505 114.235 115.700 0.065 0.000 2.667 255 S HA 0.457 4.927 4.470 0.001 0.000 0.292 255 S C 1.050 175.654 174.600 0.007 0.000 1.126 255 S CA -0.994 57.226 58.200 0.034 0.000 0.881 255 S CB 1.437 64.647 63.200 0.018 0.000 1.132 255 S HN -0.040 nan 8.310 nan 0.000 0.492 256 I N 1.043 121.574 120.570 -0.066 0.000 2.179 256 I HA -0.133 4.037 4.170 0.001 0.000 0.242 256 I C 2.803 178.834 176.117 -0.144 0.000 1.088 256 I CA 1.909 63.103 61.300 -0.176 0.000 1.357 256 I CB -0.295 37.385 38.000 -0.533 0.000 1.051 256 I HN 0.983 nan 8.210 nan 0.000 0.409 257 E N 1.037 121.185 120.200 -0.087 0.000 2.038 257 E HA -0.285 4.065 4.350 0.001 0.000 0.195 257 E C 2.029 178.636 176.600 0.012 0.000 1.000 257 E CA 1.359 57.765 56.400 0.010 0.000 0.803 257 E CB -0.031 29.703 29.700 0.056 0.000 0.750 257 E HN 0.260 nan 8.360 nan 0.000 0.448 258 E N 0.310 120.516 120.200 0.010 0.000 2.267 258 E HA -0.157 4.193 4.350 0.001 0.000 0.197 258 E C 2.005 178.589 176.600 -0.027 0.000 0.998 258 E CA 0.749 57.154 56.400 0.008 0.000 0.830 258 E CB -0.051 29.678 29.700 0.047 0.000 0.751 258 E HN 0.513 nan 8.360 nan 0.000 0.491 259 I N -0.454 120.122 120.570 0.010 0.000 2.400 259 I HA -0.177 3.993 4.170 0.001 0.000 0.248 259 I C 2.224 178.338 176.117 -0.005 0.000 1.109 259 I CA 0.309 61.617 61.300 0.013 0.000 1.425 259 I CB -0.098 37.957 38.000 0.091 0.000 1.094 259 I HN -0.085 nan 8.210 nan 0.000 0.425 260 V N 0.572 120.508 119.914 0.036 0.000 2.332 260 V HA -0.184 3.936 4.120 0.001 0.000 0.248 260 V C 1.529 177.637 176.094 0.023 0.000 1.055 260 V CA 1.341 63.678 62.300 0.063 0.000 1.038 260 V CB -0.728 31.162 31.823 0.112 0.000 0.651 260 V HN 0.300 nan 8.190 nan 0.000 0.450 261 R N 0.655 121.151 120.500 -0.006 0.000 2.202 261 R HA 0.362 4.703 4.340 0.001 0.000 0.334 261 R C 0.092 176.335 176.300 -0.095 0.000 1.036 261 R CA -0.138 55.946 56.100 -0.028 0.000 0.878 261 R CB -0.342 29.947 30.300 -0.017 0.000 1.067 261 R HN 0.508 nan 8.270 nan 0.000 0.457 262 R N 2.288 122.731 120.500 -0.096 0.000 3.137 262 R HA -0.178 4.162 4.340 0.001 0.000 0.302 262 R C -0.611 175.608 176.300 -0.136 0.000 1.090 262 R CA 0.557 56.559 56.100 -0.163 0.000 0.752 262 R CB -1.703 28.387 30.300 -0.350 0.000 1.534 262 R HN 0.579 nan 8.270 nan 0.000 0.427 263 L N -1.437 119.767 121.223 -0.032 0.000 2.639 263 L HA 0.188 4.528 4.340 0.001 0.000 0.240 263 L C 0.151 177.051 176.870 0.049 0.000 0.678 263 L CA 1.091 55.965 54.840 0.055 0.000 1.285 263 L CB -0.133 42.001 42.059 0.125 0.000 1.617 263 L HN 0.188 nan 8.230 nan 0.000 0.401 264 D N -0.833 119.631 120.400 0.107 0.000 2.921 264 D HA -0.149 4.492 4.640 0.001 0.000 0.202 264 D C -1.829 174.462 176.300 -0.014 0.000 1.082 264 D CA 1.024 55.062 54.000 0.063 0.000 1.014 264 D CB -1.755 39.067 40.800 0.037 0.000 1.120 264 D HN 0.372 nan 8.370 nan 0.000 0.416 265 P HA 0.019 nan 4.420 nan 0.000 0.259 265 P C 0.654 177.878 177.300 -0.127 0.000 1.163 265 P CA 0.693 63.722 63.100 -0.118 0.000 0.760 265 P CB 0.132 31.725 31.700 -0.177 0.000 0.762 266 N N 3.118 121.774 118.700 -0.073 0.000 2.338 266 N HA -0.326 4.414 4.740 0.001 0.000 0.193 266 N C 1.197 176.672 175.510 -0.059 0.000 0.880 266 N CA 2.188 55.208 53.050 -0.051 0.000 0.941 266 N CB -0.598 37.861 38.487 -0.045 0.000 1.060 266 N HN 0.566 nan 8.380 nan 0.000 0.781 267 K N -0.806 119.515 120.400 -0.133 0.000 2.189 267 K HA -0.191 4.130 4.320 0.001 0.000 0.207 267 K C 0.223 176.826 176.600 0.005 0.000 1.046 267 K CA 1.230 57.425 56.287 -0.152 0.000 0.928 267 K CB -0.282 32.012 32.500 -0.344 0.000 0.720 267 K HN 0.528 nan 8.250 nan 0.000 0.458 268 Y N 1.157 121.437 120.300 -0.034 0.000 2.806 268 Y HA 0.226 4.776 4.550 0.001 0.000 0.364 268 Y C -2.265 173.595 175.900 -0.066 0.000 1.101 268 Y CA -2.903 55.168 58.100 -0.047 0.000 1.256 268 Y CB 0.408 38.848 38.460 -0.034 0.000 1.363 268 Y HN -0.040 nan 8.280 nan 0.000 0.592 269 P HA -0.000 nan 4.420 nan 0.000 0.270 269 P C -0.215 177.032 177.300 -0.089 0.000 1.223 269 P CA -0.075 63.018 63.100 -0.012 0.000 0.785 269 P CB 1.253 32.937 31.700 -0.026 0.000 0.923 270 V N 3.258 123.098 119.914 -0.122 0.000 2.713 270 V HA 0.344 4.464 4.120 0.001 0.000 0.307 270 V C -1.878 174.040 176.094 -0.294 0.000 1.052 270 V CA -1.803 60.337 62.300 -0.267 0.000 0.967 270 V CB 1.062 32.798 31.823 -0.145 0.000 1.019 270 V HN 0.598 nan 8.190 nan 0.000 0.459 271 P HA 0.088 nan 4.420 nan 0.000 0.270 271 P C 0.286 177.486 177.300 -0.167 0.000 1.227 271 P CA -0.111 62.768 63.100 -0.368 0.000 0.788 271 P CB 0.561 31.894 31.700 -0.612 0.000 0.926 272 E N 1.128 121.283 120.200 -0.076 0.000 4.419 272 E HA -0.147 4.203 4.350 0.001 0.000 0.578 272 E C 0.495 177.127 176.600 0.053 0.000 0.554 272 E CA 0.694 57.090 56.400 -0.007 0.000 3.917 272 E CB -0.528 29.176 29.700 0.006 0.000 1.893 272 E HN 0.378 nan 8.360 nan 0.000 0.303 273 N N 0.806 119.554 118.700 0.080 0.000 2.406 273 N HA -0.045 4.695 4.740 0.001 0.000 0.269 273 N C -1.440 174.203 175.510 0.222 0.000 1.210 273 N CA -0.041 53.085 53.050 0.127 0.000 0.966 273 N CB -0.257 38.285 38.487 0.092 0.000 1.293 273 N HN 0.224 nan 8.380 nan 0.000 0.491 274 W N 5.131 126.465 121.300 0.057 0.000 2.216 274 W HA 0.197 4.857 4.660 0.001 0.000 0.326 274 W C -0.211 176.347 176.519 0.066 0.000 1.319 274 W CA -0.742 56.656 57.345 0.087 0.000 1.213 274 W CB 0.483 30.033 29.460 0.150 0.000 1.171 274 W HN 0.353 nan 8.180 nan 0.000 0.557 275 L N 7.664 129.039 121.223 0.252 0.000 3.141 275 L HA 0.015 4.356 4.340 0.001 0.000 0.263 275 L C 1.854 178.619 176.870 -0.176 0.000 1.312 275 L CA -0.108 54.736 54.840 0.005 0.000 1.012 275 L CB -1.499 40.605 42.059 0.075 0.000 1.408 275 L HN 0.682 nan 8.230 nan 0.000 0.559 276 H N 0.253 118.972 119.070 -0.585 0.000 2.395 276 H HA -0.056 4.501 4.556 0.001 0.000 0.299 276 H C 1.759 176.888 175.328 -0.331 0.000 1.070 276 H CA 1.595 57.226 56.048 -0.694 0.000 1.356 276 H CB 0.250 29.060 29.762 -1.586 0.000 1.401 276 H HN 0.273 nan 8.280 nan 0.000 0.524 277 K N 1.480 121.253 120.400 -1.045 0.000 2.097 277 K HA -0.112 4.208 4.320 0.001 0.000 0.205 277 K C 2.057 178.506 176.600 -0.253 0.000 1.050 277 K CA 1.589 57.504 56.287 -0.620 0.000 0.938 277 K CB -0.540 31.592 32.500 -0.612 0.000 0.718 277 K HN 0.459 nan 8.250 nan 0.000 0.442 278 E N 0.208 120.276 120.200 -0.220 0.000 2.077 278 E HA 0.020 4.370 4.350 0.001 0.000 0.193 278 E C 2.365 178.939 176.600 -0.044 0.000 0.989 278 E CA 1.405 57.743 56.400 -0.103 0.000 0.800 278 E CB -0.351 29.303 29.700 -0.077 0.000 0.746 278 E HN 0.596 nan 8.360 nan 0.000 0.452 279 A N 1.014 123.836 122.820 0.002 0.000 1.832 279 A HA -0.240 4.080 4.320 0.001 0.000 0.214 279 A C 2.144 179.854 177.584 0.210 0.000 1.200 279 A CA 1.764 53.868 52.037 0.112 0.000 0.610 279 A CB -1.108 18.044 19.000 0.252 0.000 0.842 279 A HN 0.441 nan 8.150 nan 0.000 0.444 280 H N -0.195 118.944 119.070 0.115 0.000 2.407 280 H HA -0.266 4.291 4.556 0.000 0.000 0.293 280 H C 2.056 177.437 175.328 0.089 0.000 1.122 280 H CA 2.552 58.670 56.048 0.117 0.000 1.232 280 H CB -0.213 29.557 29.762 0.013 0.000 1.361 280 H HN 0.520 nan 8.280 nan 0.000 0.498 281 Q N 0.418 120.376 119.800 0.264 0.000 2.079 281 Q HA -0.075 4.265 4.340 0.001 0.000 0.200 281 Q C 2.644 178.673 176.000 0.049 0.000 0.974 281 Q CA 1.451 57.351 55.803 0.162 0.000 0.840 281 Q CB -0.690 28.082 28.738 0.057 0.000 0.898 281 Q HN 0.471 nan 8.270 nan 0.000 0.430 282 L N -0.428 120.762 121.223 -0.055 0.000 2.012 282 L HA -0.135 4.206 4.340 0.001 0.000 0.210 282 L C 1.894 178.675 176.870 -0.149 0.000 1.073 282 L CA 1.832 56.565 54.840 -0.178 0.000 0.748 282 L CB -0.716 41.067 42.059 -0.461 0.000 0.891 282 L HN 0.269 nan 8.230 nan 0.000 0.431 283 F N -1.298 118.517 119.950 -0.226 0.000 2.161 283 F HA -0.221 4.306 4.527 0.000 0.000 0.300 283 F C 2.067 177.815 175.800 -0.086 0.000 1.089 283 F CA 1.242 59.000 58.000 -0.403 0.000 1.282 283 F CB -0.594 38.121 39.000 -0.475 0.000 1.010 283 F HN 0.107 nan 8.300 nan 0.000 0.485 284 L N -0.013 121.268 121.223 0.096 0.000 2.013 284 L HA 0.044 4.384 4.340 0.001 0.000 0.204 284 L C 1.756 178.695 176.870 0.114 0.000 1.081 284 L CA 1.949 56.842 54.840 0.088 0.000 0.751 284 L CB -1.203 40.895 42.059 0.066 0.000 0.901 284 L HN 0.063 nan 8.230 nan 0.000 0.440 285 E N 1.493 121.748 120.200 0.092 0.000 2.561 285 E HA 0.393 4.744 4.350 0.001 0.000 0.225 285 E C -2.452 174.181 176.600 0.056 0.000 1.035 285 E CA -1.720 54.721 56.400 0.068 0.000 0.904 285 E CB -0.767 28.961 29.700 0.048 0.000 1.291 285 E HN 0.238 nan 8.360 nan 0.000 0.444 286 P HA 0.333 nan 4.420 nan 0.000 0.281 286 P C -0.483 176.803 177.300 -0.023 0.000 1.264 286 P CA -0.487 62.638 63.100 0.042 0.000 0.824 286 P CB 1.400 33.165 31.700 0.109 0.000 1.092 287 E N 0.678 120.845 120.200 -0.055 0.000 2.223 287 E HA 0.339 4.689 4.350 0.001 0.000 0.282 287 E C -0.156 176.394 176.600 -0.084 0.000 1.046 287 E CA -0.532 55.833 56.400 -0.057 0.000 0.857 287 E CB 0.510 30.177 29.700 -0.054 0.000 1.055 287 E HN 0.323 nan 8.360 nan 0.000 0.409 288 V N 1.403 121.277 119.914 -0.067 0.000 3.087 288 V HA 0.546 4.667 4.120 0.001 0.000 0.311 288 V C -0.275 175.790 176.094 -0.049 0.000 1.333 288 V CA -1.113 61.142 62.300 -0.076 0.000 1.054 288 V CB 0.806 32.580 31.823 -0.083 0.000 1.123 288 V HN 0.559 nan 8.190 nan 0.000 0.473 289 L N 0.394 121.589 121.223 -0.045 0.000 2.469 289 L HA 0.537 4.877 4.340 0.001 0.000 0.253 289 L C -0.195 176.660 176.870 -0.025 0.000 1.143 289 L CA -0.364 54.457 54.840 -0.032 0.000 0.804 289 L CB 0.538 42.579 42.059 -0.030 0.000 1.214 289 L HN 0.733 nan 8.230 nan 0.000 0.476 290 D N 0.533 120.921 120.400 -0.020 0.000 2.428 290 D HA 0.203 4.843 4.640 0.001 0.000 0.221 290 D C -1.886 174.408 176.300 -0.011 0.000 1.123 290 D CA -1.904 52.088 54.000 -0.014 0.000 0.869 290 D CB 1.707 42.500 40.800 -0.012 0.000 1.032 290 D HN 0.133 nan 8.370 nan 0.000 0.506 291 P HA -0.153 nan 4.420 nan 0.000 0.218 291 P C 0.937 178.240 177.300 0.004 0.000 1.146 291 P CA 0.932 64.031 63.100 -0.001 0.000 0.820 291 P CB 0.479 32.181 31.700 0.004 0.000 0.778 292 E N -0.704 119.498 120.200 0.002 0.000 2.112 292 E HA -0.065 4.285 4.350 0.001 0.000 0.190 292 E C 1.825 178.425 176.600 0.000 0.000 0.979 292 E CA 1.332 57.735 56.400 0.005 0.000 0.814 292 E CB -0.837 28.865 29.700 0.004 0.000 0.762 292 E HN 0.353 nan 8.360 nan 0.000 0.460 293 S N 0.288 115.984 115.700 -0.007 0.000 2.720 293 S HA 0.082 4.552 4.470 0.001 0.000 0.222 293 S C 0.817 175.406 174.600 -0.019 0.000 0.958 293 S CA -0.326 57.866 58.200 -0.013 0.000 0.943 293 S CB -0.253 62.936 63.200 -0.017 0.000 0.779 293 S HN -0.143 nan 8.310 nan 0.000 0.526 294 V N 1.854 121.760 119.914 -0.014 0.000 2.583 294 V HA 0.410 4.530 4.120 0.001 0.000 0.287 294 V C 0.096 176.180 176.094 -0.018 0.000 1.051 294 V CA -0.326 61.961 62.300 -0.022 0.000 1.010 294 V CB 1.239 33.055 31.823 -0.012 0.000 0.988 294 V HN 0.386 nan 8.190 nan 0.000 0.478 295 E N 4.162 124.338 120.200 -0.041 0.000 2.489 295 E HA 0.424 4.774 4.350 0.001 0.000 0.232 295 E C -1.021 175.535 176.600 -0.074 0.000 0.990 295 E CA -0.159 56.219 56.400 -0.036 0.000 0.768 295 E CB 0.589 30.262 29.700 -0.044 0.000 1.270 295 E HN 0.590 nan 8.360 nan 0.000 0.423 296 L N 3.628 124.826 121.223 -0.042 0.000 2.290 296 L HA 0.485 4.825 4.340 0.001 0.000 0.284 296 L C 0.019 176.839 176.870 -0.084 0.000 1.078 296 L CA -0.146 54.597 54.840 -0.160 0.000 0.815 296 L CB 0.742 42.799 42.059 -0.004 0.000 1.162 296 L HN 0.266 nan 8.230 nan 0.000 0.435 297 K N 4.008 124.189 120.400 -0.364 0.000 2.550 297 K HA 0.372 4.693 4.320 0.001 0.000 0.252 297 K C -1.672 174.834 176.600 -0.158 0.000 0.943 297 K CA -0.627 55.655 56.287 -0.008 0.000 0.806 297 K CB 2.301 34.812 32.500 0.017 0.000 1.289 297 K HN 0.444 nan 8.250 nan 0.000 0.435 298 W N 1.888 123.195 121.300 0.011 0.000 2.433 298 W HA 0.351 5.011 4.660 0.000 0.000 0.315 298 W C -0.104 176.423 176.519 0.013 0.000 1.087 298 W CA -0.706 56.648 57.345 0.015 0.000 1.205 298 W CB 2.030 31.491 29.460 0.001 0.000 1.288 298 W HN 0.467 nan 8.180 nan 0.000 0.504 299 S N 1.454 117.255 115.700 0.167 0.000 2.718 299 S HA 0.372 4.842 4.470 0.001 0.000 0.300 299 S C -0.579 174.084 174.600 0.105 0.000 1.117 299 S CA -0.876 57.389 58.200 0.108 0.000 1.002 299 S CB 1.452 64.686 63.200 0.057 0.000 1.092 299 S HN 0.299 nan 8.310 nan 0.000 0.542 300 E N 1.766 122.009 120.200 0.072 0.000 2.331 300 E HA 0.372 4.722 4.350 0.001 0.000 0.272 300 E C -2.491 174.138 176.600 0.048 0.000 1.036 300 E CA -1.598 54.836 56.400 0.057 0.000 0.864 300 E CB -0.339 29.386 29.700 0.042 0.000 1.035 300 E HN 0.213 nan 8.360 nan 0.000 0.408 301 P HA 0.023 nan 4.420 nan 0.000 0.269 301 P C -0.523 176.794 177.300 0.029 0.000 1.215 301 P CA -0.287 62.835 63.100 0.037 0.000 0.780 301 P CB 0.469 32.190 31.700 0.035 0.000 0.898 302 N N 1.836 120.550 118.700 0.022 0.000 2.816 302 N HA 0.008 4.748 4.740 0.001 0.000 0.236 302 N C 0.871 176.391 175.510 0.017 0.000 1.076 302 N CA -0.122 52.939 53.050 0.017 0.000 0.902 302 N CB 0.222 38.716 38.487 0.010 0.000 1.149 302 N HN 0.480 nan 8.380 nan 0.000 0.506 303 E N 2.243 122.456 120.200 0.022 0.000 2.068 303 E HA -0.328 4.022 4.350 0.001 0.000 0.207 303 E C 1.113 177.723 176.600 0.017 0.000 1.032 303 E CA 1.864 58.278 56.400 0.024 0.000 0.839 303 E CB 0.028 29.742 29.700 0.024 0.000 0.758 303 E HN 0.744 nan 8.360 nan 0.000 0.457 304 E N 0.142 120.351 120.200 0.015 0.000 2.037 304 E HA -0.301 4.049 4.350 0.001 0.000 0.214 304 E C 2.071 178.680 176.600 0.014 0.000 1.041 304 E CA 2.085 58.494 56.400 0.014 0.000 0.872 304 E CB -0.138 29.571 29.700 0.015 0.000 0.785 304 E HN 0.298 nan 8.360 nan 0.000 0.476 305 E N 0.505 120.712 120.200 0.012 0.000 2.108 305 E HA -0.255 4.095 4.350 0.001 0.000 0.203 305 E C 2.412 179.017 176.600 0.008 0.000 1.022 305 E CA 1.450 57.854 56.400 0.008 0.000 0.823 305 E CB -0.560 29.134 29.700 -0.011 0.000 0.744 305 E HN 0.459 nan 8.360 nan 0.000 0.456 306 L N 0.418 121.639 121.223 -0.003 0.000 2.012 306 L HA -0.200 4.140 4.340 0.001 0.000 0.210 306 L C 2.675 179.534 176.870 -0.019 0.000 1.073 306 L CA 1.148 55.984 54.840 -0.006 0.000 0.748 306 L CB -0.467 41.595 42.059 0.006 0.000 0.891 306 L HN 0.106 nan 8.230 nan 0.000 0.431 307 I N -0.654 119.906 120.570 -0.017 0.000 2.361 307 I HA -0.263 3.907 4.170 0.001 0.000 0.251 307 I C 2.461 178.571 176.117 -0.012 0.000 1.133 307 I CA 0.932 62.215 61.300 -0.028 0.000 1.413 307 I CB -0.249 37.745 38.000 -0.009 0.000 1.073 307 I HN 0.151 nan 8.210 nan 0.000 0.424 308 K N 0.746 121.157 120.400 0.019 0.000 2.002 308 K HA -0.156 4.165 4.320 0.001 0.000 0.209 308 K C 1.923 178.558 176.600 0.058 0.000 1.048 308 K CA 1.585 57.894 56.287 0.037 0.000 0.930 308 K CB -0.763 31.770 32.500 0.056 0.000 0.714 308 K HN 0.153 nan 8.250 nan 0.000 0.438 309 F N 0.667 120.561 119.950 -0.094 0.000 2.084 309 F HA -0.179 4.348 4.527 0.001 0.000 0.296 309 F C 1.829 177.570 175.800 -0.098 0.000 1.111 309 F CA 1.482 59.412 58.000 -0.117 0.000 1.224 309 F CB -0.088 38.759 39.000 -0.254 0.000 0.991 309 F HN -0.073 nan 8.300 nan 0.000 0.471 310 M N -0.387 119.078 119.600 -0.224 0.000 2.115 310 M HA -0.039 4.441 4.480 0.001 0.000 0.261 310 M C 1.381 177.625 176.300 -0.094 0.000 1.079 310 M CA 0.898 56.030 55.300 -0.279 0.000 1.143 310 M CB -1.633 30.707 32.600 -0.433 0.000 1.332 310 M HN 0.042 nan 8.290 nan 0.000 0.421 311 C N 1.315 120.566 119.300 -0.081 0.000 2.865 311 C HA 0.581 5.041 4.460 0.001 0.000 0.545 311 C C 1.525 176.489 174.990 -0.043 0.000 1.154 311 C CA -0.100 58.898 59.018 -0.034 0.000 1.375 311 C CB -1.746 25.979 27.740 -0.025 0.000 1.627 311 C HN 0.816 nan 8.230 nan 0.000 0.623 312 G N 0.433 109.192 108.800 -0.068 0.000 4.339 312 G HA2 -0.016 3.944 3.960 0.001 0.000 0.163 312 G HA3 -0.016 3.944 3.960 0.001 0.000 0.163 312 G C 0.825 175.679 174.900 -0.077 0.000 1.118 312 G CA 0.277 45.346 45.100 -0.053 0.000 1.022 312 G HN 0.382 nan 8.290 nan 0.000 0.337 313 E N 0.872 121.009 120.200 -0.105 0.000 2.011 313 E HA 0.194 4.545 4.350 0.001 0.000 0.191 313 E C 1.624 178.103 176.600 -0.200 0.000 0.980 313 E CA 1.200 57.527 56.400 -0.121 0.000 0.814 313 E CB -0.001 29.644 29.700 -0.091 0.000 0.775 313 E HN 0.313 nan 8.360 nan 0.000 0.454 314 K N 1.114 121.314 120.400 -0.332 0.000 2.187 314 K HA 0.304 4.624 4.320 0.001 0.000 0.242 314 K C -0.088 176.323 176.600 -0.315 0.000 1.179 314 K CA 0.541 56.629 56.287 -0.332 0.000 1.097 314 K CB -0.978 31.288 32.500 -0.391 0.000 1.634 314 K HN 0.434 nan 8.250 nan 0.000 0.335 315 Q N 0.993 120.623 119.800 -0.284 0.000 3.752 315 Q HA 0.232 4.572 4.340 0.001 0.000 0.392 315 Q C -0.482 175.277 176.000 -0.401 0.000 1.028 315 Q CA 1.098 56.746 55.803 -0.257 0.000 1.306 315 Q CB -1.057 27.546 28.738 -0.224 0.000 1.018 315 Q HN 0.695 nan 8.270 nan 0.000 0.460 316 F N 0.733 120.596 119.950 -0.145 0.000 2.601 316 F HA 0.467 4.994 4.527 0.001 0.000 0.309 316 F C 0.634 176.378 175.800 -0.092 0.000 1.089 316 F CA -0.914 57.007 58.000 -0.131 0.000 0.940 316 F CB 2.419 41.296 39.000 -0.206 0.000 1.273 316 F HN 0.480 nan 8.300 nan 0.000 0.450 317 S N 1.981 117.798 115.700 0.195 0.000 2.670 317 S HA -0.053 4.417 4.470 0.001 0.000 0.308 317 S C 1.278 175.923 174.600 0.074 0.000 1.232 317 S CA 0.130 58.392 58.200 0.104 0.000 1.126 317 S CB 0.038 63.303 63.200 0.108 0.000 0.897 317 S HN 0.824 nan 8.310 nan 0.000 0.508 318 E N 3.698 123.923 120.200 0.042 0.000 2.265 318 E HA -0.165 4.185 4.350 0.001 0.000 0.196 318 E C 2.124 178.746 176.600 0.037 0.000 0.996 318 E CA 1.383 57.798 56.400 0.025 0.000 0.832 318 E CB -0.094 29.614 29.700 0.015 0.000 0.756 318 E HN 0.933 nan 8.360 nan 0.000 0.491 319 E N 1.175 121.403 120.200 0.048 0.000 2.047 319 E HA -0.199 4.151 4.350 0.001 0.000 0.191 319 E C 1.905 178.552 176.600 0.078 0.000 0.987 319 E CA 1.379 57.811 56.400 0.054 0.000 0.799 319 E CB -0.501 29.229 29.700 0.050 0.000 0.752 319 E HN 0.271 nan 8.360 nan 0.000 0.449 320 R N -0.748 119.813 120.500 0.103 0.000 2.070 320 R HA -0.019 4.321 4.340 0.001 0.000 0.233 320 R C 2.474 178.886 176.300 0.187 0.000 1.137 320 R CA 1.514 57.717 56.100 0.170 0.000 0.945 320 R CB -0.460 29.968 30.300 0.214 0.000 0.845 320 R HN 0.387 nan 8.270 nan 0.000 0.430 321 I N 0.724 121.339 120.570 0.074 0.000 2.202 321 I HA -0.221 3.950 4.170 0.001 0.000 0.242 321 I C 2.324 178.503 176.117 0.103 0.000 1.091 321 I CA 1.404 62.715 61.300 0.019 0.000 1.368 321 I CB -0.450 37.424 38.000 -0.211 0.000 1.058 321 I HN 0.048 nan 8.210 nan 0.000 0.410 322 R N 0.403 120.939 120.500 0.061 0.000 2.096 322 R HA -0.208 4.132 4.340 0.001 0.000 0.240 322 R C 2.505 178.849 176.300 0.073 0.000 1.139 322 R CA 2.143 58.278 56.100 0.058 0.000 0.952 322 R CB -0.843 29.482 30.300 0.041 0.000 0.854 322 R HN 0.559 nan 8.270 nan 0.000 0.436 323 S N -0.045 115.706 115.700 0.085 0.000 2.356 323 S HA -0.092 4.378 4.470 0.001 0.000 0.223 323 S C 2.247 176.901 174.600 0.089 0.000 1.032 323 S CA 1.076 59.325 58.200 0.082 0.000 1.005 323 S CB -0.957 62.295 63.200 0.088 0.000 0.867 323 S HN 0.456 nan 8.310 nan 0.000 0.449 324 G N 1.898 110.782 108.800 0.140 0.000 2.514 324 G HA2 -0.188 3.772 3.960 0.001 0.000 0.217 324 G HA3 -0.188 3.772 3.960 0.001 0.000 0.217 324 G C 1.489 176.385 174.900 -0.008 0.000 1.198 324 G CA 1.275 46.423 45.100 0.080 0.000 0.780 324 G HN 0.492 nan 8.290 nan 0.000 0.565 325 V N 1.729 121.691 119.914 0.079 0.000 2.428 325 V HA -0.213 3.907 4.120 0.001 0.000 0.255 325 V C 3.359 179.464 176.094 0.017 0.000 1.080 325 V CA 3.074 65.407 62.300 0.056 0.000 1.083 325 V CB -1.154 30.732 31.823 0.105 0.000 0.665 325 V HN 0.709 nan 8.190 nan 0.000 0.461 326 K N 0.167 120.583 120.400 0.027 0.000 2.001 326 K HA -0.181 4.140 4.320 0.001 0.000 0.208 326 K C 2.176 178.777 176.600 0.003 0.000 1.048 326 K CA 1.650 57.948 56.287 0.018 0.000 0.932 326 K CB -0.738 31.778 32.500 0.027 0.000 0.715 326 K HN 0.546 nan 8.250 nan 0.000 0.437 327 R N -0.293 120.206 120.500 -0.002 0.000 2.096 327 R HA -0.128 4.212 4.340 0.001 0.000 0.240 327 R C 2.433 178.715 176.300 -0.031 0.000 1.139 327 R CA 1.539 57.632 56.100 -0.013 0.000 0.952 327 R CB -0.839 29.453 30.300 -0.013 0.000 0.854 327 R HN 0.388 nan 8.270 nan 0.000 0.436 328 L N 0.718 121.908 121.223 -0.056 0.000 1.971 328 L HA -0.198 4.142 4.340 0.001 0.000 0.215 328 L C 2.226 179.079 176.870 -0.028 0.000 1.072 328 L CA 2.146 56.949 54.840 -0.062 0.000 0.758 328 L CB -0.993 41.010 42.059 -0.094 0.000 0.889 328 L HN 0.045 nan 8.230 nan 0.000 0.433 329 S N -1.410 114.282 115.700 -0.012 0.000 2.500 329 S HA -0.200 4.270 4.470 0.001 0.000 0.239 329 S C 2.014 176.612 174.600 -0.003 0.000 0.989 329 S CA 1.369 59.569 58.200 0.000 0.000 0.951 329 S CB -0.376 62.829 63.200 0.009 0.000 0.759 329 S HN 0.548 nan 8.310 nan 0.000 0.523 330 K N 0.729 121.124 120.400 -0.007 0.000 2.029 330 K HA -0.045 4.276 4.320 0.001 0.000 0.205 330 K C 2.426 179.018 176.600 -0.013 0.000 1.042 330 K CA 1.454 57.738 56.287 -0.006 0.000 0.949 330 K CB -0.487 32.011 32.500 -0.003 0.000 0.740 330 K HN 0.465 nan 8.250 nan 0.000 0.442 331 S N 1.179 116.864 115.700 -0.024 0.000 2.359 331 S HA -0.249 4.221 4.470 0.001 0.000 0.224 331 S C 2.021 176.589 174.600 -0.054 0.000 1.035 331 S CA 1.348 59.524 58.200 -0.040 0.000 1.018 331 S CB -0.632 62.535 63.200 -0.057 0.000 0.876 331 S HN 0.410 nan 8.310 nan 0.000 0.448 332 R N 2.484 122.957 120.500 -0.043 0.000 2.265 332 R HA -0.254 4.086 4.340 0.001 0.000 0.256 332 R C 0.827 177.105 176.300 -0.036 0.000 1.120 332 R CA 2.208 58.289 56.100 -0.033 0.000 0.956 332 R CB -1.794 28.505 30.300 -0.003 0.000 0.925 332 R HN 0.725 nan 8.270 nan 0.000 0.448 333 Q N 0.888 120.675 119.800 -0.021 0.000 2.442 333 Q HA 0.172 4.512 4.340 0.001 0.000 0.244 333 Q C -0.174 175.811 176.000 -0.025 0.000 1.302 333 Q CA 0.336 56.130 55.803 -0.014 0.000 0.889 333 Q CB 0.183 28.920 28.738 -0.002 0.000 1.578 333 Q HN 0.491 nan 8.270 nan 0.000 0.526 334 G N 1.632 110.403 108.800 -0.048 0.000 2.358 334 G HA2 0.110 4.070 3.960 0.001 0.000 0.273 334 G HA3 0.110 4.070 3.960 0.001 0.000 0.273 334 G C -0.038 174.858 174.900 -0.007 0.000 1.215 334 G CA -0.667 44.395 45.100 -0.064 0.000 0.910 334 G HN 0.472 nan 8.290 nan 0.000 0.467 335 S N 1.964 117.689 115.700 0.041 0.000 3.184 335 S HA -0.066 4.404 4.470 0.001 0.000 0.376 335 S C 2.080 176.713 174.600 0.055 0.000 1.163 335 S CA 0.593 58.827 58.200 0.058 0.000 1.314 335 S CB 0.115 63.367 63.200 0.087 0.000 0.962 335 S HN 0.961 nan 8.310 nan 0.000 0.543 336 T N -0.121 114.454 114.554 0.036 0.000 2.969 336 T HA -0.181 4.169 4.350 0.001 0.000 0.271 336 T C 0.548 175.278 174.700 0.050 0.000 1.127 336 T CA 1.114 63.235 62.100 0.035 0.000 1.102 336 T CB -0.135 68.749 68.868 0.026 0.000 0.855 336 T HN 0.492 nan 8.240 nan 0.000 0.536 337 Q N 0.737 120.574 119.800 0.061 0.000 2.275 337 Q HA 0.574 4.914 4.340 0.001 0.000 0.266 337 Q C -0.280 175.783 176.000 0.106 0.000 1.002 337 Q CA -0.452 55.395 55.803 0.074 0.000 0.761 337 Q CB 1.613 30.381 28.738 0.050 0.000 1.255 337 Q HN 0.350 nan 8.270 nan 0.000 0.446 338 G N 2.152 111.060 108.800 0.180 0.000 2.365 338 G HA2 0.504 4.465 3.960 0.001 0.000 0.249 338 G HA3 0.504 4.465 3.960 0.001 0.000 0.249 338 G C -0.427 174.589 174.900 0.194 0.000 1.288 338 G CA 0.124 45.400 45.100 0.293 0.000 0.887 338 G HN 0.765 nan 8.290 nan 0.000 0.524 339 R N 2.272 122.831 120.500 0.098 0.000 2.407 339 R HA 0.497 4.837 4.340 0.001 0.000 0.303 339 R C 1.074 177.434 176.300 0.100 0.000 0.981 339 R CA -0.739 55.394 56.100 0.054 0.000 0.905 339 R CB 0.442 30.738 30.300 -0.007 0.000 1.099 339 R HN 0.538 nan 8.270 nan 0.000 0.459 340 L N 1.299 122.593 121.223 0.118 0.000 2.551 340 L HA -0.160 4.180 4.340 0.001 0.000 0.230 340 L C 1.532 178.479 176.870 0.130 0.000 1.163 340 L CA 1.342 56.298 54.840 0.193 0.000 0.826 340 L CB -0.065 42.142 42.059 0.247 0.000 0.943 340 L HN 0.807 nan 8.230 nan 0.000 0.452 341 D N -0.128 120.280 120.400 0.014 0.000 2.117 341 D HA -0.183 4.458 4.640 0.001 0.000 0.197 341 D C 1.485 177.666 176.300 -0.198 0.000 0.987 341 D CA 1.481 55.449 54.000 -0.054 0.000 0.829 341 D CB 0.045 40.806 40.800 -0.066 0.000 0.961 341 D HN 0.470 nan 8.370 nan 0.000 0.460 342 D N 0.108 120.245 120.400 -0.438 0.000 2.123 342 D HA -0.083 4.557 4.640 0.001 0.000 0.200 342 D C 2.107 177.783 176.300 -1.040 0.000 0.976 342 D CA 0.565 53.997 54.000 -0.947 0.000 0.831 342 D CB -0.407 39.278 40.800 -1.859 0.000 0.974 342 D HN 0.248 nan 8.370 nan 0.000 0.469 343 F N 0.091 119.515 119.950 -0.878 0.000 2.234 343 F HA -0.018 4.509 4.527 0.001 0.000 0.299 343 F C 0.801 176.015 175.800 -0.975 0.000 1.087 343 F CA 0.591 58.022 58.000 -0.948 0.000 1.340 343 F CB -0.085 38.194 39.000 -1.202 0.000 1.031 343 F HN -0.197 nan 8.300 nan 0.000 0.500 344 F N 0.384 120.338 119.950 0.006 0.000 2.520 344 F HA 0.335 4.863 4.527 0.000 0.000 0.322 344 F C 0.103 175.874 175.800 -0.049 0.000 1.103 344 F CA -2.120 55.869 58.000 -0.019 0.000 0.926 344 F CB 0.985 39.979 39.000 -0.010 0.000 1.154 344 F HN -0.281 nan 8.300 nan 0.000 0.453 345 K N 0.908 121.393 120.400 0.143 0.000 2.355 345 K HA 0.428 4.748 4.320 0.001 0.000 0.270 345 K C -0.761 175.875 176.600 0.059 0.000 1.003 345 K CA -0.543 55.780 56.287 0.060 0.000 0.957 345 K CB 0.953 33.477 32.500 0.041 0.000 0.939 345 K HN 0.434 nan 8.250 nan 0.000 0.482 346 V N 4.146 124.077 119.914 0.028 0.000 2.405 346 V HA -0.021 4.099 4.120 0.001 0.000 0.264 346 V C 0.834 176.935 176.094 0.011 0.000 1.048 346 V CA -0.064 62.248 62.300 0.019 0.000 0.966 346 V CB 0.853 32.681 31.823 0.008 0.000 1.015 346 V HN 1.031 nan 8.190 nan 0.000 0.477 347 T N 3.781 118.339 114.554 0.006 0.000 2.985 347 T HA 0.276 4.626 4.350 0.001 0.000 0.266 347 T C 0.910 175.608 174.700 -0.003 0.000 1.076 347 T CA 1.015 63.114 62.100 -0.001 0.000 1.135 347 T CB 0.123 68.985 68.868 -0.009 0.000 0.890 347 T HN 1.004 nan 8.240 nan 0.000 0.480 348 G N 0.744 109.542 108.800 -0.004 0.000 2.441 348 G HA2 0.391 4.351 3.960 0.001 0.000 0.222 348 G HA3 0.391 4.351 3.960 0.001 0.000 0.222 348 G C -1.462 173.434 174.900 -0.006 0.000 1.254 348 G CA -0.204 44.893 45.100 -0.005 0.000 0.959 348 G HN 0.727 nan 8.290 nan 0.000 0.474 349 S N -0.825 114.871 115.700 -0.007 0.000 2.614 349 S HA 0.624 5.095 4.470 0.001 0.000 0.275 349 S C -1.187 173.407 174.600 -0.009 0.000 1.161 349 S CA -0.534 57.661 58.200 -0.008 0.000 0.969 349 S CB 1.815 65.011 63.200 -0.006 0.000 1.059 349 S HN 1.663 nan 8.310 nan 0.000 0.482 350 L N 3.354 124.571 121.223 -0.011 0.000 2.313 350 L HA 0.601 4.942 4.340 0.001 0.000 0.282 350 L C -0.355 176.509 176.870 -0.010 0.000 1.092 350 L CA 0.502 55.335 54.840 -0.012 0.000 0.831 350 L CB 0.989 43.039 42.059 -0.014 0.000 1.159 350 L HN 0.819 nan 8.230 nan 0.000 0.442 351 S N 2.868 118.563 115.700 -0.009 0.000 2.433 351 S HA 0.325 4.795 4.470 0.001 0.000 0.310 351 S C -0.115 174.481 174.600 -0.008 0.000 1.097 351 S CA -0.565 57.630 58.200 -0.008 0.000 1.103 351 S CB 1.077 64.273 63.200 -0.006 0.000 0.992 351 S HN 0.812 nan 8.310 nan 0.000 0.469 352 S N 3.592 119.287 115.700 -0.008 0.000 2.629 352 S HA 0.293 4.764 4.470 0.001 0.000 0.302 352 S C 0.704 175.300 174.600 -0.007 0.000 1.244 352 S CA -0.626 57.569 58.200 -0.007 0.000 1.098 352 S CB -0.228 62.967 63.200 -0.007 0.000 0.858 352 S HN 0.947 nan 8.310 nan 0.000 0.502 353 A N 3.793 126.609 122.820 -0.007 0.000 2.615 353 A HA 0.178 4.499 4.320 0.001 0.000 0.230 353 A C 0.607 178.188 177.584 -0.005 0.000 1.062 353 A CA 0.137 52.170 52.037 -0.006 0.000 0.758 353 A CB -0.160 18.837 19.000 -0.006 0.000 0.995 353 A HN 1.049 nan 8.150 nan 0.000 0.511 354 K N 1.048 121.445 120.400 -0.005 0.000 2.436 354 K HA 0.158 4.478 4.320 0.001 0.000 0.275 354 K C 0.138 176.736 176.600 -0.004 0.000 0.999 354 K CA 0.665 56.950 56.287 -0.004 0.000 0.980 354 K CB 0.325 32.823 32.500 -0.004 0.000 0.919 354 K HN 0.663 nan 8.250 nan 0.000 0.484 355 R N 2.977 123.474 120.500 -0.004 0.000 2.486 355 R HA 0.293 4.634 4.340 0.001 0.000 0.286 355 R C -0.537 175.761 176.300 -0.004 0.000 0.999 355 R CA -0.934 55.163 56.100 -0.004 0.000 0.993 355 R CB 1.103 31.401 30.300 -0.004 0.000 1.084 355 R HN 0.400 nan 8.270 nan 0.000 0.487 356 K N 2.832 123.229 120.400 -0.004 0.000 2.473 356 K HA 0.158 4.478 4.320 0.001 0.000 0.246 356 K C 0.126 176.724 176.600 -0.003 0.000 1.011 356 K CA -0.178 56.107 56.287 -0.003 0.000 0.984 356 K CB 1.105 33.603 32.500 -0.003 0.000 1.250 356 K HN 0.852 nan 8.250 nan 0.000 0.454 357 E N 0.000 120.198 120.200 -0.003 0.000 2.725 357 E HA 0.000 4.350 4.350 0.001 0.000 0.291 357 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 357 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440