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 3opt_1_A DATA FIRST_RESID 6 DATA SEQUENCE APSEIVGGVP VFKPTYEQFE DFYAYCKAIN KYGMKSGVVK VIPPKEWKDK DATA SEQUENCE LDLPYSAETL QKIKIKSPIQ QHISGNKGLF MVQNVEKNKT YNIIQWKDLS DATA SEQUENCE KDYVPPEDXX XXXXXXXXXX XXXXXXXXXX XXSSFNIDDF EQFRTEYTID DATA SEQUENCE LSDFQNTERL KFLEEYYWKT LNFTTPMYGA DTPGSIFPEG LNVWNVAKLP DATA SEQUENCE XXXXXXXXXX XXXXDSYLYA GLWKASFSWH LEDQDLYSIN YIHFGAPKQW DATA SEQUENCE YSIPQEDRFK FYKFMQEQFP EEAKNCPEFL RHKMFLASPK LLQENGIRCN DATA SEQUENCE EIVHHEGEFM ITYPYGYHAG FNYGYNLAES VNFALE 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.643 177.584 0.098 0.000 1.274 6 A CA 0.000 52.076 52.037 0.064 0.000 0.836 6 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 7 P HA 0.761 nan 4.420 nan 0.000 0.288 7 P C -0.291 177.043 177.300 0.058 0.000 1.300 7 P CA -0.583 62.565 63.100 0.081 0.000 0.910 7 P CB 1.535 33.278 31.700 0.072 0.000 1.256 8 S N -0.072 115.452 115.700 -0.294 0.000 2.586 8 S HA 0.223 4.693 4.470 0.000 0.000 0.274 8 S C 0.749 175.143 174.600 -0.343 0.000 1.281 8 S CA -0.602 57.163 58.200 -0.726 0.000 1.035 8 S CB 0.985 63.536 63.200 -1.081 0.000 0.962 8 S HN 0.384 nan 8.310 nan 0.000 0.512 9 E N 1.051 121.061 120.200 -0.317 0.000 2.140 9 E HA 0.214 4.564 4.350 0.000 0.000 0.191 9 E C 0.960 177.475 176.600 -0.142 0.000 0.973 9 E CA 0.730 57.038 56.400 -0.153 0.000 0.829 9 E CB -0.291 29.350 29.700 -0.098 0.000 0.781 9 E HN 0.827 nan 8.360 nan 0.000 0.466 10 I N -2.446 118.008 120.570 -0.193 0.000 3.395 10 I HA 0.475 4.646 4.170 0.000 0.000 0.318 10 I C -0.965 175.061 176.117 -0.152 0.000 1.262 10 I CA -1.653 59.569 61.300 -0.130 0.000 0.910 10 I CB 2.267 40.221 38.000 -0.077 0.000 1.329 10 I HN -0.241 nan 8.210 nan 0.000 0.485 11 V N -1.992 117.874 119.914 -0.081 0.000 2.808 11 V HA 0.813 4.933 4.120 0.000 0.000 0.308 11 V C -0.056 176.033 176.094 -0.008 0.000 1.099 11 V CA -0.040 62.227 62.300 -0.055 0.000 0.920 11 V CB 1.393 33.197 31.823 -0.031 0.000 1.014 11 V HN 1.076 nan 8.190 nan 0.000 0.425 12 G N 0.914 109.720 108.800 0.011 0.000 3.707 12 G HA2 0.570 4.530 3.960 0.000 0.000 0.286 12 G HA3 0.570 4.530 3.960 0.000 0.000 0.286 12 G C 1.097 176.040 174.900 0.071 0.000 1.112 12 G CA 0.184 45.313 45.100 0.049 0.000 0.861 12 G HN 2.258 nan 8.290 nan 0.000 0.534 13 G N -1.121 107.714 108.800 0.058 0.000 2.258 13 G HA2 -0.239 3.721 3.960 0.000 0.000 0.233 13 G HA3 -0.239 3.721 3.960 0.000 0.000 0.233 13 G C 0.161 175.104 174.900 0.071 0.000 1.006 13 G CA 0.220 45.366 45.100 0.076 0.000 0.620 13 G HN 0.908 nan 8.290 nan 0.000 0.511 14 V N 1.958 121.904 119.914 0.054 0.000 2.555 14 V HA 0.591 4.711 4.120 0.000 0.000 0.302 14 V C -2.196 173.882 176.094 -0.026 0.000 1.038 14 V CA -1.935 60.389 62.300 0.040 0.000 0.887 14 V CB 2.067 33.919 31.823 0.048 0.000 0.991 14 V HN 0.088 nan 8.190 nan 0.000 0.434 15 P HA 0.183 nan 4.420 nan 0.000 0.268 15 P C -0.855 176.231 177.300 -0.358 0.000 1.204 15 P CA 0.061 62.996 63.100 -0.275 0.000 0.768 15 P CB 0.600 32.164 31.700 -0.227 0.000 0.842 16 V N 4.884 124.485 119.914 -0.521 0.000 2.378 16 V HA 0.394 4.515 4.120 0.000 0.000 0.288 16 V C -0.415 175.381 176.094 -0.498 0.000 1.016 16 V CA -0.315 61.783 62.300 -0.337 0.000 0.840 16 V CB 0.508 32.237 31.823 -0.156 0.000 0.994 16 V HN 0.335 nan 8.190 nan 0.000 0.431 17 F N 3.490 123.443 119.950 0.005 0.000 2.444 17 F HA 0.575 5.102 4.527 0.001 0.000 0.342 17 F C 0.646 176.464 175.800 0.030 0.000 1.121 17 F CA -0.694 57.325 58.000 0.031 0.000 0.997 17 F CB 1.755 40.821 39.000 0.111 0.000 1.130 17 F HN 0.284 nan 8.300 nan 0.000 0.454 18 K N 4.489 124.981 120.400 0.153 0.000 2.762 18 K HA 0.279 4.599 4.320 0.000 0.000 0.180 18 K C -2.738 173.877 176.600 0.026 0.000 1.067 18 K CA -1.531 54.782 56.287 0.043 0.000 0.973 18 K CB 0.843 33.346 32.500 0.005 0.000 1.290 18 K HN 0.294 nan 8.250 nan 0.000 0.604 19 P HA 0.045 nan 4.420 nan 0.000 0.276 19 P C 0.047 177.298 177.300 -0.081 0.000 1.252 19 P CA -0.223 62.869 63.100 -0.013 0.000 0.802 19 P CB 0.833 32.451 31.700 -0.137 0.000 1.035 20 T N -1.805 112.741 114.554 -0.014 0.000 2.828 20 T HA 0.044 4.394 4.350 0.000 0.000 0.290 20 T C 1.028 175.749 174.700 0.035 0.000 1.019 20 T CA -0.259 61.851 62.100 0.017 0.000 1.031 20 T CB 0.083 68.984 68.868 0.055 0.000 1.001 20 T HN 0.388 nan 8.240 nan 0.000 0.531 21 Y N 1.288 121.577 120.300 -0.018 0.000 2.384 21 Y HA -0.133 4.418 4.550 0.000 0.000 0.289 21 Y C 2.323 178.269 175.900 0.077 0.000 1.152 21 Y CA 1.709 59.842 58.100 0.054 0.000 1.258 21 Y CB -0.181 38.319 38.460 0.068 0.000 0.979 21 Y HN 0.700 nan 8.280 nan 0.000 0.549 22 E N 0.395 120.680 120.200 0.141 0.000 2.047 22 E HA -0.243 4.107 4.350 0.000 0.000 0.191 22 E C 1.983 178.588 176.600 0.009 0.000 0.987 22 E CA 1.809 58.263 56.400 0.089 0.000 0.799 22 E CB -0.718 29.041 29.700 0.097 0.000 0.752 22 E HN 0.788 nan 8.360 nan 0.000 0.449 23 Q N -0.108 119.696 119.800 0.008 0.000 2.089 23 Q HA -0.000 4.340 4.340 0.000 0.000 0.195 23 Q C 2.228 178.149 176.000 -0.133 0.000 0.963 23 Q CA 0.764 56.583 55.803 0.026 0.000 0.834 23 Q CB -0.719 28.102 28.738 0.138 0.000 0.906 23 Q HN 0.203 nan 8.270 nan 0.000 0.452 24 F N 2.975 122.610 119.950 -0.526 0.000 2.250 24 F HA -0.209 4.318 4.527 0.001 0.000 0.301 24 F C 2.113 177.614 175.800 -0.498 0.000 1.077 24 F CA 1.697 59.200 58.000 -0.827 0.000 1.348 24 F CB -0.043 38.397 39.000 -0.933 0.000 1.040 24 F HN 0.124 nan 8.300 nan 0.000 0.509 25 E N 0.913 120.846 120.200 -0.443 0.000 2.095 25 E HA -0.298 4.052 4.350 0.000 0.000 0.212 25 E C 0.407 176.874 176.600 -0.222 0.000 1.044 25 E CA 1.839 57.971 56.400 -0.447 0.000 0.857 25 E CB -0.552 28.991 29.700 -0.262 0.000 0.764 25 E HN 0.384 nan 8.360 nan 0.000 0.462 26 D N -1.254 119.083 120.400 -0.105 0.000 2.317 26 D HA 0.038 4.678 4.640 0.000 0.000 0.234 26 D C 0.161 176.459 176.300 -0.004 0.000 1.112 26 D CA -0.371 53.612 54.000 -0.029 0.000 0.840 26 D CB 0.334 41.127 40.800 -0.011 0.000 1.078 26 D HN 0.124 nan 8.370 nan 0.000 0.486 27 F N 4.081 123.849 119.950 -0.303 0.000 2.206 27 F HA -0.087 4.440 4.527 0.000 0.000 0.298 27 F C 0.912 176.353 175.800 -0.598 0.000 1.090 27 F CA 1.282 58.814 58.000 -0.780 0.000 1.323 27 F CB -0.126 38.044 39.000 -1.383 0.000 1.028 27 F HN 0.461 nan 8.300 nan 0.000 0.492 28 Y N -0.263 119.712 120.300 -0.541 0.000 2.420 28 Y HA 0.118 4.668 4.550 0.001 0.000 0.292 28 Y C 2.488 178.172 175.900 -0.361 0.000 1.119 28 Y CA 0.896 58.673 58.100 -0.539 0.000 1.229 28 Y CB -0.628 37.653 38.460 -0.297 0.000 1.026 28 Y HN 0.146 nan 8.280 nan 0.000 0.554 29 A N -0.942 121.824 122.820 -0.089 0.000 1.897 29 A HA -0.209 4.111 4.320 0.000 0.000 0.215 29 A C 1.893 179.428 177.584 -0.081 0.000 1.181 29 A CA 1.263 53.263 52.037 -0.062 0.000 0.620 29 A CB -1.119 17.875 19.000 -0.011 0.000 0.821 29 A HN 0.555 nan 8.150 nan 0.000 0.443 30 Y N -0.300 119.881 120.300 -0.199 0.000 2.293 30 Y HA -0.194 4.357 4.550 0.000 0.000 0.291 30 Y C 2.365 178.115 175.900 -0.249 0.000 1.137 30 Y CA 1.353 59.356 58.100 -0.161 0.000 1.202 30 Y CB -0.373 38.063 38.460 -0.039 0.000 0.990 30 Y HN 0.373 nan 8.280 nan 0.000 0.537 31 C N -0.301 118.752 119.300 -0.411 0.000 2.485 31 C HA 0.005 4.465 4.460 0.000 0.000 0.277 31 C C 2.561 177.334 174.990 -0.362 0.000 1.376 31 C CA 0.831 59.538 59.018 -0.518 0.000 1.759 31 C CB -0.712 26.465 27.740 -0.939 0.000 1.970 31 C HN 0.418 nan 8.230 nan 0.000 0.509 32 K N 1.767 121.990 120.400 -0.296 0.000 2.103 32 K HA 0.085 4.406 4.320 0.000 0.000 0.204 32 K C 1.873 178.388 176.600 -0.142 0.000 1.052 32 K CA 1.457 57.639 56.287 -0.176 0.000 0.945 32 K CB -0.293 32.135 32.500 -0.121 0.000 0.722 32 K HN 0.344 nan 8.250 nan 0.000 0.443 33 A N -0.311 122.396 122.820 -0.188 0.000 2.169 33 A HA 0.115 4.435 4.320 0.000 0.000 0.212 33 A C 1.829 179.309 177.584 -0.173 0.000 1.153 33 A CA 0.646 52.587 52.037 -0.159 0.000 0.756 33 A CB -0.264 18.639 19.000 -0.161 0.000 0.813 33 A HN 0.383 nan 8.150 nan 0.000 0.471 34 I N -1.428 118.989 120.570 -0.256 0.000 4.139 34 I HA 0.055 4.225 4.170 0.000 0.000 0.335 34 I C 1.679 177.780 176.117 -0.027 0.000 1.327 34 I CA 0.076 61.223 61.300 -0.256 0.000 1.112 34 I CB 0.004 37.577 38.000 -0.711 0.000 1.058 34 I HN 0.365 nan 8.210 nan 0.000 0.396 35 N N 2.220 120.923 118.700 0.006 0.000 2.272 35 N HA -0.236 4.505 4.740 0.000 0.000 0.185 35 N C 1.706 177.216 175.510 0.000 0.000 1.014 35 N CA 1.384 54.511 53.050 0.128 0.000 0.870 35 N CB 0.152 38.722 38.487 0.139 0.000 0.975 35 N HN 0.512 nan 8.380 nan 0.000 0.433 36 K N -0.601 119.768 120.400 -0.052 0.000 2.097 36 K HA -0.163 4.157 4.320 0.000 0.000 0.206 36 K C 1.435 177.897 176.600 -0.229 0.000 1.049 36 K CA 1.176 57.363 56.287 -0.166 0.000 0.933 36 K CB -0.543 31.801 32.500 -0.260 0.000 0.717 36 K HN 0.238 nan 8.250 nan 0.000 0.442 37 Y N 1.755 122.001 120.300 -0.090 0.000 2.184 37 Y HA 0.020 4.571 4.550 0.000 0.000 0.290 37 Y C 2.912 178.677 175.900 -0.225 0.000 1.129 37 Y CA 1.330 59.399 58.100 -0.051 0.000 1.144 37 Y CB -0.659 37.904 38.460 0.172 0.000 0.995 37 Y HN 0.245 nan 8.280 nan 0.000 0.513 38 G N -0.673 107.881 108.800 -0.411 0.000 2.509 38 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 38 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 38 G C 1.416 175.735 174.900 -0.968 0.000 1.124 38 G CA 0.552 44.854 45.100 -1.330 0.000 0.776 38 G HN 0.175 nan 8.290 nan 0.000 0.547 39 M N -0.455 118.865 119.600 -0.467 0.000 2.561 39 M HA 0.260 4.740 4.480 0.000 0.000 0.238 39 M C 1.849 178.096 176.300 -0.089 0.000 1.131 39 M CA 0.599 55.799 55.300 -0.166 0.000 1.046 39 M CB 0.232 32.800 32.600 -0.053 0.000 1.532 39 M HN 0.176 nan 8.290 nan 0.000 0.497 40 K N -0.056 120.283 120.400 -0.102 0.000 2.266 40 K HA 0.074 4.395 4.320 0.000 0.000 0.209 40 K C 0.999 177.600 176.600 0.001 0.000 1.065 40 K CA 0.312 56.578 56.287 -0.035 0.000 0.946 40 K CB 0.347 32.826 32.500 -0.035 0.000 1.069 40 K HN 0.255 nan 8.250 nan 0.000 0.472 41 S N -0.631 115.070 115.700 0.002 0.000 2.632 41 S HA 0.246 4.716 4.470 0.000 0.000 0.267 41 S C 1.304 175.931 174.600 0.045 0.000 1.276 41 S CA -0.395 57.832 58.200 0.045 0.000 0.998 41 S CB 1.411 64.651 63.200 0.067 0.000 0.953 41 S HN 0.298 nan 8.310 nan 0.000 0.547 42 G N 0.129 109.000 108.800 0.118 0.000 2.404 42 G HA2 0.189 4.149 3.960 0.000 0.000 0.215 42 G HA3 0.189 4.149 3.960 0.000 0.000 0.215 42 G C 0.587 175.598 174.900 0.186 0.000 1.174 42 G CA 1.144 46.344 45.100 0.167 0.000 0.780 42 G HN 1.317 nan 8.290 nan 0.000 0.537 43 V N -3.786 116.230 119.914 0.171 0.000 3.145 43 V HA 0.871 4.991 4.120 0.000 0.000 0.311 43 V C -0.901 175.299 176.094 0.178 0.000 1.238 43 V CA -1.158 61.247 62.300 0.176 0.000 1.066 43 V CB 1.890 33.725 31.823 0.020 0.000 1.144 43 V HN 0.057 nan 8.190 nan 0.000 0.465 44 V N 0.597 120.624 119.914 0.188 0.000 2.852 44 V HA 0.439 4.559 4.120 0.000 0.000 0.300 44 V C -0.643 175.542 176.094 0.151 0.000 1.205 44 V CA -0.620 61.831 62.300 0.252 0.000 0.940 44 V CB 1.926 34.038 31.823 0.483 0.000 1.047 44 V HN 1.096 nan 8.190 nan 0.000 0.429 45 K N 3.447 123.914 120.400 0.112 0.000 2.143 45 K HA 0.791 5.112 4.320 0.000 0.000 0.272 45 K C -1.418 175.328 176.600 0.244 0.000 1.001 45 K CA -0.405 55.920 56.287 0.063 0.000 0.915 45 K CB 1.765 34.251 32.500 -0.023 0.000 1.047 45 K HN 0.452 nan 8.250 nan 0.000 0.458 46 V N 6.318 126.383 119.914 0.252 0.000 2.398 46 V HA 0.281 4.401 4.120 0.000 0.000 0.282 46 V C -0.317 175.896 176.094 0.199 0.000 1.014 46 V CA -0.742 61.726 62.300 0.280 0.000 0.838 46 V CB 1.049 33.060 31.823 0.313 0.000 1.018 46 V HN 0.696 nan 8.190 nan 0.000 0.432 47 I N 7.188 127.817 120.570 0.100 0.000 2.379 47 I HA 0.311 4.481 4.170 0.000 0.000 0.290 47 I C -2.143 173.886 176.117 -0.147 0.000 1.063 47 I CA -1.614 59.708 61.300 0.037 0.000 1.351 47 I CB 1.272 39.290 38.000 0.029 0.000 1.410 47 I HN 0.363 nan 8.210 nan 0.000 0.505 48 P HA 0.278 nan 4.420 nan 0.000 0.277 48 P C -2.446 174.621 177.300 -0.389 0.000 1.240 48 P CA -1.583 61.078 63.100 -0.731 0.000 0.798 48 P CB -0.060 31.148 31.700 -0.820 0.000 0.979 49 P HA 0.053 nan 4.420 nan 0.000 0.272 49 P C 0.712 178.034 177.300 0.036 0.000 1.240 49 P CA -0.214 62.803 63.100 -0.137 0.000 0.791 49 P CB 1.091 32.745 31.700 -0.076 0.000 0.978 50 K N 1.015 121.440 120.400 0.042 0.000 2.097 50 K HA -0.130 4.190 4.320 0.000 0.000 0.205 50 K C 1.644 178.274 176.600 0.050 0.000 1.050 50 K CA 1.283 57.602 56.287 0.053 0.000 0.938 50 K CB -0.051 32.459 32.500 0.016 0.000 0.718 50 K HN 0.404 nan 8.250 nan 0.000 0.442 51 E N 0.471 120.685 120.200 0.024 0.000 2.273 51 E HA -0.250 4.100 4.350 0.000 0.000 0.198 51 E C 1.865 178.480 176.600 0.024 0.000 1.002 51 E CA 0.961 57.308 56.400 -0.088 0.000 0.828 51 E CB -0.619 28.894 29.700 -0.311 0.000 0.747 51 E HN 0.597 nan 8.360 nan 0.000 0.491 52 W N 2.512 123.846 121.300 0.055 0.000 2.444 52 W HA -0.076 4.584 4.660 0.000 0.000 0.308 52 W C 1.396 177.972 176.519 0.096 0.000 1.183 52 W CA 0.855 58.290 57.345 0.149 0.000 1.340 52 W CB -0.098 29.362 29.460 -0.000 0.000 1.138 52 W HN -0.129 nan 8.180 nan 0.000 0.510 53 K N 0.989 121.357 120.400 -0.054 0.000 2.074 53 K HA -0.197 4.124 4.320 0.000 0.000 0.209 53 K C 1.339 177.826 176.600 -0.189 0.000 1.048 53 K CA 1.939 58.133 56.287 -0.156 0.000 0.926 53 K CB -1.165 31.373 32.500 0.064 0.000 0.713 53 K HN 0.229 nan 8.250 nan 0.000 0.444 54 D N 1.012 121.340 120.400 -0.119 0.000 2.221 54 D HA -0.132 4.508 4.640 0.000 0.000 0.204 54 D C 1.492 177.705 176.300 -0.145 0.000 0.982 54 D CA 0.817 54.751 54.000 -0.110 0.000 0.857 54 D CB 0.060 40.808 40.800 -0.086 0.000 0.934 54 D HN 0.176 nan 8.370 nan 0.000 0.475 55 K N 0.140 120.415 120.400 -0.208 0.000 2.439 55 K HA -0.019 4.301 4.320 0.000 0.000 0.197 55 K C 0.731 177.201 176.600 -0.216 0.000 1.041 55 K CA 0.036 56.201 56.287 -0.202 0.000 0.970 55 K CB -0.003 32.363 32.500 -0.223 0.000 0.773 55 K HN 0.158 nan 8.250 nan 0.000 0.479 56 L N 1.749 122.820 121.223 -0.253 0.000 2.418 56 L HA 0.093 4.433 4.340 0.000 0.000 0.265 56 L C 0.224 177.010 176.870 -0.139 0.000 1.143 56 L CA 0.403 55.138 54.840 -0.174 0.000 0.809 56 L CB 0.586 42.553 42.059 -0.154 0.000 1.124 56 L HN -0.057 nan 8.230 nan 0.000 0.456 57 D N 3.461 123.779 120.400 -0.137 0.000 2.472 57 D HA 0.371 5.012 4.640 0.000 0.000 0.234 57 D C -0.926 175.200 176.300 -0.290 0.000 1.088 57 D CA -0.249 53.659 54.000 -0.154 0.000 0.882 57 D CB 1.116 41.861 40.800 -0.092 0.000 1.037 57 D HN 0.054 nan 8.370 nan 0.000 0.520 58 L N 2.485 123.545 121.223 -0.271 0.000 2.362 58 L HA 0.530 4.870 4.340 0.000 0.000 0.271 58 L C -1.953 174.825 176.870 -0.154 0.000 1.002 58 L CA -1.944 52.690 54.840 -0.342 0.000 0.818 58 L CB 0.457 42.346 42.059 -0.284 0.000 1.298 58 L HN 0.039 nan 8.230 nan 0.000 0.420 59 P HA 0.297 nan 4.420 nan 0.000 0.275 59 P C -0.917 176.242 177.300 -0.234 0.000 1.228 59 P CA -0.276 62.751 63.100 -0.121 0.000 0.786 59 P CB 0.192 31.970 31.700 0.130 0.000 0.927 60 Y N -0.181 119.983 120.300 -0.226 0.000 2.702 60 Y HA 0.048 4.598 4.550 0.000 0.000 0.336 60 Y C 1.716 177.543 175.900 -0.122 0.000 1.235 60 Y CA -0.197 57.788 58.100 -0.191 0.000 1.492 60 Y CB -0.280 38.014 38.460 -0.276 0.000 1.308 60 Y HN 0.336 nan 8.280 nan 0.000 0.589 61 S N 1.667 117.399 115.700 0.053 0.000 2.569 61 S HA 0.136 4.606 4.470 0.000 0.000 0.274 61 S C 1.343 175.966 174.600 0.039 0.000 1.353 61 S CA -0.486 57.733 58.200 0.032 0.000 1.023 61 S CB 0.989 64.197 63.200 0.014 0.000 0.876 61 S HN 0.911 nan 8.310 nan 0.000 0.540 62 A N 1.959 124.813 122.820 0.057 0.000 1.892 62 A HA -0.172 4.148 4.320 0.000 0.000 0.218 62 A C 2.158 179.726 177.584 -0.027 0.000 1.188 62 A CA 1.981 54.071 52.037 0.087 0.000 0.631 62 A CB -1.186 17.888 19.000 0.123 0.000 0.822 62 A HN 0.981 nan 8.150 nan 0.000 0.447 63 E N -1.139 119.033 120.200 -0.048 0.000 2.051 63 E HA -0.133 4.218 4.350 0.000 0.000 0.192 63 E C 2.147 178.649 176.600 -0.164 0.000 0.991 63 E CA 1.543 57.874 56.400 -0.113 0.000 0.799 63 E CB -0.397 29.264 29.700 -0.065 0.000 0.748 63 E HN 0.610 nan 8.360 nan 0.000 0.449 64 T N 1.841 116.333 114.554 -0.104 0.000 2.652 64 T HA -0.146 4.204 4.350 0.000 0.000 0.267 64 T C 1.910 176.496 174.700 -0.190 0.000 1.039 64 T CA 0.953 62.983 62.100 -0.117 0.000 1.153 64 T CB -0.253 68.593 68.868 -0.037 0.000 0.863 64 T HN 0.101 nan 8.240 nan 0.000 0.428 65 L N 0.896 122.023 121.223 -0.160 0.000 2.353 65 L HA -0.107 4.233 4.340 0.000 0.000 0.220 65 L C 2.745 179.384 176.870 -0.385 0.000 1.133 65 L CA 1.139 55.889 54.840 -0.150 0.000 0.798 65 L CB -0.453 41.654 42.059 0.081 0.000 0.922 65 L HN 0.382 nan 8.230 nan 0.000 0.445 66 Q N 0.766 120.169 119.800 -0.662 0.000 2.204 66 Q HA -0.128 4.213 4.340 0.000 0.000 0.198 66 Q C 2.427 178.105 176.000 -0.536 0.000 0.946 66 Q CA 1.245 56.373 55.803 -1.125 0.000 0.859 66 Q CB 0.143 28.231 28.738 -1.084 0.000 0.946 66 Q HN 0.381 nan 8.270 nan 0.000 0.474 67 K N 0.889 121.086 120.400 -0.338 0.000 2.442 67 K HA 0.006 4.327 4.320 0.000 0.000 0.198 67 K C 0.851 177.336 176.600 -0.192 0.000 1.044 67 K CA 0.953 57.109 56.287 -0.218 0.000 0.948 67 K CB -0.896 31.503 32.500 -0.168 0.000 0.762 67 K HN 0.368 nan 8.250 nan 0.000 0.472 68 I N 2.466 122.909 120.570 -0.212 0.000 2.471 68 I HA 0.169 4.340 4.170 0.000 0.000 0.294 68 I C 0.654 176.694 176.117 -0.129 0.000 1.123 68 I CA -0.096 61.103 61.300 -0.168 0.000 1.336 68 I CB 0.417 38.330 38.000 -0.146 0.000 1.430 68 I HN 0.375 nan 8.210 nan 0.000 0.533 69 K N 7.758 128.087 120.400 -0.119 0.000 2.358 69 K HA 0.651 4.971 4.320 0.000 0.000 0.260 69 K C -0.622 175.918 176.600 -0.099 0.000 0.956 69 K CA -0.450 55.788 56.287 -0.082 0.000 0.834 69 K CB 1.005 33.466 32.500 -0.065 0.000 1.102 69 K HN 0.626 nan 8.250 nan 0.000 0.431 70 I N 4.465 124.985 120.570 -0.083 0.000 2.316 70 I HA 0.185 4.355 4.170 0.000 0.000 0.286 70 I C 0.593 176.700 176.117 -0.017 0.000 1.107 70 I CA -0.995 60.220 61.300 -0.142 0.000 1.219 70 I CB 0.728 38.531 38.000 -0.328 0.000 1.455 70 I HN 0.636 nan 8.210 nan 0.000 0.498 71 K N 3.856 124.241 120.400 -0.025 0.000 2.098 71 K HA 0.313 4.633 4.320 0.000 0.000 0.257 71 K C 0.150 176.769 176.600 0.032 0.000 0.999 71 K CA -0.214 56.086 56.287 0.021 0.000 0.924 71 K CB 1.120 33.622 32.500 0.004 0.000 1.028 71 K HN 0.408 nan 8.250 nan 0.000 0.466 72 S N 1.362 117.102 115.700 0.066 0.000 3.292 72 S HA -0.108 4.362 4.470 0.000 0.000 0.360 72 S C -2.360 172.284 174.600 0.072 0.000 0.930 72 S CA 0.336 58.577 58.200 0.069 0.000 1.317 72 S CB -1.651 61.570 63.200 0.034 0.000 0.920 72 S HN 0.613 nan 8.310 nan 0.000 0.540 73 P HA 0.305 nan 4.420 nan 0.000 0.269 73 P C 0.218 177.587 177.300 0.114 0.000 1.217 73 P CA -0.141 63.043 63.100 0.140 0.000 0.783 73 P CB 0.525 32.386 31.700 0.268 0.000 0.898 74 I N 1.540 122.174 120.570 0.107 0.000 2.465 74 I HA 0.226 4.396 4.170 0.000 0.000 0.291 74 I C 0.113 176.266 176.117 0.061 0.000 1.014 74 I CA -0.565 60.779 61.300 0.073 0.000 1.093 74 I CB 1.535 39.567 38.000 0.053 0.000 1.267 74 I HN 0.202 nan 8.210 nan 0.000 0.431 75 Q N 6.212 126.013 119.800 0.001 0.000 2.293 75 Q HA 0.443 4.783 4.340 0.000 0.000 0.261 75 Q C -1.301 174.547 176.000 -0.253 0.000 0.960 75 Q CA -0.778 54.968 55.803 -0.095 0.000 0.882 75 Q CB 2.451 31.136 28.738 -0.087 0.000 1.275 75 Q HN 0.501 nan 8.270 nan 0.000 0.445 76 Q N 2.284 121.917 119.800 -0.279 0.000 2.348 76 Q HA 0.302 4.642 4.340 0.000 0.000 0.265 76 Q C -1.030 174.751 176.000 -0.364 0.000 0.998 76 Q CA -0.504 55.134 55.803 -0.275 0.000 0.831 76 Q CB 1.411 30.050 28.738 -0.164 0.000 1.251 76 Q HN 0.467 nan 8.270 nan 0.000 0.456 77 H N 3.587 122.642 119.070 -0.025 0.000 2.690 77 H HA 0.306 4.862 4.556 0.000 0.000 0.289 77 H C -0.418 174.891 175.328 -0.032 0.000 1.089 77 H CA -0.285 55.749 56.048 -0.025 0.000 1.299 77 H CB 0.357 30.117 29.762 -0.003 0.000 1.405 77 H HN 0.506 nan 8.280 nan 0.000 0.463 78 I N 2.928 123.511 120.570 0.021 0.000 2.312 78 I HA 0.105 4.275 4.170 0.000 0.000 0.290 78 I C 0.043 176.215 176.117 0.091 0.000 1.008 78 I CA -0.261 61.042 61.300 0.005 0.000 1.226 78 I CB 0.982 38.890 38.000 -0.155 0.000 1.371 78 I HN 0.335 nan 8.210 nan 0.000 0.468 79 S N 4.505 120.301 115.700 0.160 0.000 2.449 79 S HA 0.921 5.391 4.470 0.000 0.000 0.310 79 S C 0.088 174.811 174.600 0.206 0.000 1.096 79 S CA -0.782 57.513 58.200 0.159 0.000 1.095 79 S CB 1.849 65.110 63.200 0.102 0.000 1.007 79 S HN 0.971 nan 8.310 nan 0.000 0.474 80 G N 1.591 110.456 108.800 0.109 0.000 2.328 80 G HA2 0.347 4.307 3.960 0.000 0.000 0.295 80 G HA3 0.347 4.307 3.960 0.000 0.000 0.295 80 G C -0.305 174.334 174.900 -0.435 0.000 1.413 80 G CA -0.551 44.374 45.100 -0.292 0.000 0.817 80 G HN 0.483 nan 8.290 nan 0.000 0.546 81 N N -0.750 117.601 118.700 -0.581 0.000 2.638 81 N HA 0.201 4.941 4.740 0.000 0.000 0.220 81 N C 0.093 175.402 175.510 -0.336 0.000 1.031 81 N CA 0.913 53.761 53.050 -0.337 0.000 1.062 81 N CB 0.364 38.725 38.487 -0.210 0.000 1.406 81 N HN 0.448 nan 8.380 nan 0.000 0.495 82 K N -0.600 119.575 120.400 -0.375 0.000 2.656 82 K HA 0.456 4.777 4.320 0.000 0.000 0.241 82 K C -0.262 176.247 176.600 -0.152 0.000 0.967 82 K CA -0.100 56.091 56.287 -0.160 0.000 0.946 82 K CB 1.543 33.990 32.500 -0.088 0.000 1.164 82 K HN 0.364 nan 8.250 nan 0.000 0.459 83 G N 1.899 110.744 108.800 0.076 0.000 2.257 83 G HA2 -0.250 3.710 3.960 0.000 0.000 0.267 83 G HA3 -0.250 3.710 3.960 0.000 0.000 0.267 83 G C -0.128 174.883 174.900 0.184 0.000 0.984 83 G CA -0.023 45.148 45.100 0.119 0.000 0.626 83 G HN 0.420 nan 8.290 nan 0.000 0.540 84 L N 0.600 121.698 121.223 -0.209 0.000 2.318 84 L HA 0.780 5.121 4.340 0.000 0.000 0.277 84 L C -0.616 176.055 176.870 -0.332 0.000 1.008 84 L CA -0.640 54.158 54.840 -0.071 0.000 0.846 84 L CB 0.418 42.365 42.059 -0.185 0.000 1.220 84 L HN 0.099 nan 8.230 nan 0.000 0.423 85 F N 3.460 123.643 119.950 0.389 0.000 2.613 85 F HA 0.713 5.240 4.527 0.000 0.000 0.314 85 F C 0.215 176.194 175.800 0.298 0.000 1.075 85 F CA -0.962 57.205 58.000 0.279 0.000 0.945 85 F CB 1.935 41.024 39.000 0.149 0.000 1.310 85 F HN 0.346 nan 8.300 nan 0.000 0.467 86 M N 2.059 121.863 119.600 0.340 0.000 2.326 86 M HA 0.785 5.265 4.480 0.000 0.000 0.292 86 M C -1.973 174.347 176.300 0.032 0.000 1.081 86 M CA -0.882 54.481 55.300 0.105 0.000 0.919 86 M CB 2.089 34.686 32.600 -0.006 0.000 1.634 86 M HN 0.483 nan 8.290 nan 0.000 0.451 87 V N 3.470 123.352 119.914 -0.054 0.000 2.532 87 V HA 0.584 4.704 4.120 0.000 0.000 0.295 87 V C -0.944 175.110 176.094 -0.065 0.000 1.041 87 V CA -0.077 62.194 62.300 -0.048 0.000 0.926 87 V CB 1.961 33.740 31.823 -0.073 0.000 0.992 87 V HN 0.990 nan 8.190 nan 0.000 0.457 88 Q N 4.627 124.424 119.800 -0.006 0.000 2.381 88 Q HA 0.471 4.811 4.340 0.000 0.000 0.263 88 Q C -1.151 174.865 176.000 0.027 0.000 1.030 88 Q CA -0.566 55.245 55.803 0.012 0.000 0.772 88 Q CB 1.137 29.911 28.738 0.060 0.000 1.232 88 Q HN 0.776 nan 8.270 nan 0.000 0.476 89 N N 1.855 120.550 118.700 -0.009 0.000 2.475 89 N HA 0.158 4.898 4.740 0.000 0.000 0.267 89 N C -0.446 175.081 175.510 0.028 0.000 1.169 89 N CA -0.038 53.007 53.050 -0.008 0.000 0.947 89 N CB 1.636 40.112 38.487 -0.018 0.000 1.061 89 N HN 0.469 nan 8.380 nan 0.000 0.466 90 V N 1.167 121.104 119.914 0.038 0.000 2.531 90 V HA 0.388 4.508 4.120 0.000 0.000 0.301 90 V C -0.103 176.029 176.094 0.064 0.000 1.034 90 V CA -0.786 61.559 62.300 0.075 0.000 0.865 90 V CB 1.387 33.303 31.823 0.154 0.000 0.995 90 V HN 0.538 nan 8.190 nan 0.000 0.424 91 E N 3.722 123.959 120.200 0.062 0.000 2.349 91 E HA 0.427 4.777 4.350 0.000 0.000 0.265 91 E C -1.014 175.639 176.600 0.090 0.000 1.064 91 E CA -0.764 55.677 56.400 0.068 0.000 0.886 91 E CB 1.278 31.009 29.700 0.052 0.000 1.036 91 E HN 0.540 nan 8.360 nan 0.000 0.413 92 K N 1.616 122.085 120.400 0.115 0.000 2.156 92 K HA 0.141 4.461 4.320 0.000 0.000 0.271 92 K C 0.350 177.022 176.600 0.120 0.000 0.995 92 K CA -0.365 56.005 56.287 0.138 0.000 0.890 92 K CB 0.754 33.379 32.500 0.209 0.000 1.073 92 K HN 0.250 nan 8.250 nan 0.000 0.454 93 N N 1.645 120.400 118.700 0.093 0.000 2.550 93 N HA -0.049 4.691 4.740 0.000 0.000 0.186 93 N C -0.588 174.959 175.510 0.061 0.000 1.110 93 N CA 0.633 53.724 53.050 0.067 0.000 0.912 93 N CB 0.216 38.733 38.487 0.049 0.000 0.968 93 N HN 0.425 nan 8.380 nan 0.000 0.448 94 K N -0.678 119.770 120.400 0.079 0.000 2.149 94 K HA 0.185 4.506 4.320 0.000 0.000 0.245 94 K C 0.334 176.961 176.600 0.045 0.000 1.024 94 K CA -0.025 56.271 56.287 0.015 0.000 0.899 94 K CB 0.501 32.971 32.500 -0.051 0.000 1.038 94 K HN 0.037 nan 8.250 nan 0.000 0.496 95 T N -0.700 113.821 114.554 -0.055 0.000 2.916 95 T HA 0.439 4.790 4.350 0.000 0.000 0.298 95 T C -1.396 173.270 174.700 -0.056 0.000 1.031 95 T CA -0.790 61.332 62.100 0.037 0.000 0.993 95 T CB 0.490 69.373 68.868 0.025 0.000 1.045 95 T HN 0.377 nan 8.240 nan 0.000 0.454 96 Y N 2.820 123.165 120.300 0.075 0.000 2.487 96 Y HA 0.577 5.128 4.550 0.001 0.000 0.337 96 Y C 0.704 176.625 175.900 0.035 0.000 1.076 96 Y CA -0.920 57.249 58.100 0.115 0.000 1.115 96 Y CB 1.589 40.226 38.460 0.294 0.000 1.235 96 Y HN 0.918 nan 8.280 nan 0.000 0.468 97 N N 0.294 119.088 118.700 0.158 0.000 2.476 97 N HA 0.170 4.911 4.740 0.000 0.000 0.276 97 N C 0.443 176.028 175.510 0.125 0.000 1.204 97 N CA -0.611 52.478 53.050 0.066 0.000 0.974 97 N CB 0.639 39.110 38.487 -0.026 0.000 1.204 97 N HN 0.629 nan 8.380 nan 0.000 0.543 98 I N 0.269 120.910 120.570 0.117 0.000 2.264 98 I HA -0.144 4.026 4.170 0.000 0.000 0.248 98 I C 1.570 177.762 176.117 0.125 0.000 1.111 98 I CA 1.216 62.656 61.300 0.233 0.000 1.382 98 I CB -0.362 37.821 38.000 0.306 0.000 1.060 98 I HN 0.657 nan 8.210 nan 0.000 0.418 99 I N -0.434 119.946 120.570 -0.316 0.000 2.252 99 I HA -0.289 3.881 4.170 0.000 0.000 0.245 99 I C 2.370 178.387 176.117 -0.166 0.000 1.102 99 I CA 1.186 62.096 61.300 -0.651 0.000 1.385 99 I CB -0.668 36.756 38.000 -0.960 0.000 1.064 99 I HN 0.280 nan 8.210 nan 0.000 0.414 100 Q N -0.052 119.715 119.800 -0.055 0.000 2.124 100 Q HA -0.220 4.121 4.340 0.000 0.000 0.202 100 Q C 2.135 178.332 176.000 0.328 0.000 0.977 100 Q CA 1.640 57.560 55.803 0.195 0.000 0.850 100 Q CB -0.231 28.686 28.738 0.299 0.000 0.901 100 Q HN 0.635 nan 8.270 nan 0.000 0.429 101 W N 1.913 123.309 121.300 0.160 0.000 2.379 101 W HA -0.211 4.449 4.660 0.000 0.000 0.307 101 W C 2.053 178.692 176.519 0.200 0.000 1.200 101 W CA 1.567 58.998 57.345 0.145 0.000 1.297 101 W CB 0.019 29.590 29.460 0.184 0.000 1.140 101 W HN 0.048 nan 8.180 nan 0.000 0.507 102 K N 1.203 121.826 120.400 0.372 0.000 2.103 102 K HA -0.264 4.057 4.320 0.000 0.000 0.207 102 K C 1.579 178.147 176.600 -0.053 0.000 1.048 102 K CA 2.421 58.720 56.287 0.019 0.000 0.930 102 K CB -0.892 31.715 32.500 0.178 0.000 0.716 102 K HN 0.038 nan 8.250 nan 0.000 0.444 103 D N -0.633 119.790 120.400 0.038 0.000 2.123 103 D HA -0.127 4.514 4.640 0.000 0.000 0.200 103 D C 1.772 178.080 176.300 0.014 0.000 0.976 103 D CA 0.851 54.875 54.000 0.039 0.000 0.831 103 D CB -0.110 40.742 40.800 0.086 0.000 0.974 103 D HN 0.213 nan 8.370 nan 0.000 0.469 104 L N 0.641 121.847 121.223 -0.030 0.000 2.127 104 L HA -0.116 4.224 4.340 0.000 0.000 0.211 104 L C 2.079 178.898 176.870 -0.084 0.000 1.089 104 L CA 2.136 56.918 54.840 -0.097 0.000 0.757 104 L CB -0.961 40.885 42.059 -0.355 0.000 0.899 104 L HN 0.154 nan 8.230 nan 0.000 0.434 105 S N -1.605 113.993 115.700 -0.171 0.000 2.547 105 S HA -0.161 4.310 4.470 0.000 0.000 0.235 105 S C 1.760 176.417 174.600 0.094 0.000 0.980 105 S CA 0.767 58.941 58.200 -0.043 0.000 0.941 105 S CB -0.659 62.525 63.200 -0.026 0.000 0.763 105 S HN 0.585 nan 8.310 nan 0.000 0.532 106 K N 0.738 121.172 120.400 0.056 0.000 2.439 106 K HA 0.041 4.361 4.320 0.000 0.000 0.197 106 K C 0.672 177.311 176.600 0.066 0.000 1.041 106 K CA 0.986 57.305 56.287 0.053 0.000 0.970 106 K CB -0.023 32.494 32.500 0.030 0.000 0.773 106 K HN 0.378 nan 8.250 nan 0.000 0.479 107 D N -0.628 119.835 120.400 0.104 0.000 2.366 107 D HA -0.015 4.626 4.640 0.000 0.000 0.205 107 D C -0.205 176.017 176.300 -0.130 0.000 1.022 107 D CA 0.615 54.602 54.000 -0.021 0.000 0.868 107 D CB 0.309 41.061 40.800 -0.079 0.000 0.953 107 D HN 0.187 nan 8.370 nan 0.000 0.514 108 Y N 1.096 121.425 120.300 0.047 0.000 2.921 108 Y HA 0.321 4.871 4.550 0.000 0.000 0.346 108 Y C -0.100 175.948 175.900 0.247 0.000 1.182 108 Y CA -0.766 57.425 58.100 0.151 0.000 1.319 108 Y CB 0.638 39.154 38.460 0.094 0.000 1.403 108 Y HN -0.352 nan 8.280 nan 0.000 0.554 109 V N 2.668 122.729 119.914 0.246 0.000 2.465 109 V HA 0.329 4.449 4.120 0.000 0.000 0.279 109 V C -2.186 173.859 176.094 -0.083 0.000 1.045 109 V CA -2.510 59.845 62.300 0.091 0.000 0.938 109 V CB 1.152 32.989 31.823 0.023 0.000 0.986 109 V HN 0.347 nan 8.190 nan 0.000 0.467 110 P HA 0.284 nan 4.420 nan 0.000 0.271 110 P C -2.537 174.490 177.300 -0.455 0.000 1.220 110 P CA -1.129 61.422 63.100 -0.916 0.000 0.768 110 P CB -0.186 31.032 31.700 -0.804 0.000 0.848 111 P HA -0.006 nan 4.420 nan 0.000 0.266 111 P C 0.224 177.468 177.300 -0.094 0.000 1.193 111 P CA 0.482 63.410 63.100 -0.287 0.000 0.770 111 P CB 0.518 31.842 31.700 -0.626 0.000 0.836 112 E N 1.454 121.634 120.200 -0.033 0.000 2.561 112 E HA 0.437 4.787 4.350 0.000 0.000 0.254 112 E C -0.183 176.390 176.600 -0.045 0.000 1.213 112 E CA -0.038 56.340 56.400 -0.037 0.000 0.995 112 E CB 0.570 30.236 29.700 -0.057 0.000 1.233 112 E HN 0.495 nan 8.360 nan 0.000 0.556 139 S N 0.392 115.922 115.700 -0.283 0.000 2.578 139 S HA 0.855 5.325 4.470 0.000 0.000 0.301 139 S C -1.660 172.714 174.600 -0.376 0.000 1.091 139 S CA -0.453 57.635 58.200 -0.186 0.000 1.032 139 S CB 0.406 63.564 63.200 -0.069 0.000 1.064 139 S HN 0.277 nan 8.310 nan 0.000 0.508 140 F N 2.302 122.251 119.950 -0.002 0.000 2.575 140 F HA 0.589 5.117 4.527 0.000 0.000 0.330 140 F C 0.705 176.524 175.800 0.033 0.000 1.056 140 F CA -0.812 57.169 58.000 -0.032 0.000 0.964 140 F CB 1.559 40.512 39.000 -0.078 0.000 1.258 140 F HN 0.489 nan 8.300 nan 0.000 0.484 141 N N 0.410 119.244 118.700 0.224 0.000 2.284 141 N HA 0.314 5.054 4.740 0.000 0.000 0.289 141 N C 0.396 176.068 175.510 0.269 0.000 1.179 141 N CA -0.453 52.711 53.050 0.189 0.000 0.774 141 N CB 1.882 40.424 38.487 0.091 0.000 1.548 141 N HN 0.471 nan 8.380 nan 0.000 0.473 142 I N 1.183 121.910 120.570 0.262 0.000 2.657 142 I HA -0.183 3.988 4.170 0.000 0.000 0.261 142 I C 1.135 177.399 176.117 0.245 0.000 1.212 142 I CA 0.998 62.474 61.300 0.293 0.000 1.453 142 I CB -0.238 37.859 38.000 0.161 0.000 1.092 142 I HN 0.469 nan 8.210 nan 0.000 0.452 143 D N 0.584 121.080 120.400 0.160 0.000 2.162 143 D HA -0.124 4.516 4.640 0.000 0.000 0.203 143 D C 1.780 178.139 176.300 0.099 0.000 0.967 143 D CA 0.961 55.029 54.000 0.113 0.000 0.840 143 D CB -0.304 40.540 40.800 0.072 0.000 0.972 143 D HN 0.308 nan 8.370 nan 0.000 0.482 144 D N -0.033 120.391 120.400 0.040 0.000 2.144 144 D HA -0.119 4.521 4.640 0.000 0.000 0.199 144 D C 1.804 178.046 176.300 -0.096 0.000 0.984 144 D CA 0.706 54.659 54.000 -0.078 0.000 0.834 144 D CB -0.352 40.337 40.800 -0.184 0.000 0.955 144 D HN 0.270 nan 8.370 nan 0.000 0.465 145 F N 0.906 120.934 119.950 0.129 0.000 2.259 145 F HA -0.024 4.503 4.527 0.000 0.000 0.298 145 F C 2.421 178.333 175.800 0.186 0.000 1.088 145 F CA 0.480 58.574 58.000 0.156 0.000 1.358 145 F CB -0.306 38.743 39.000 0.081 0.000 1.040 145 F HN -0.142 nan 8.300 nan 0.000 0.505 146 E N 0.412 120.787 120.200 0.292 0.000 2.110 146 E HA -0.208 4.143 4.350 0.000 0.000 0.193 146 E C 2.165 178.868 176.600 0.171 0.000 0.988 146 E CA 1.112 57.630 56.400 0.196 0.000 0.804 146 E CB -0.349 29.437 29.700 0.143 0.000 0.745 146 E HN 0.207 nan 8.360 nan 0.000 0.458 147 Q N -0.653 119.248 119.800 0.167 0.000 2.167 147 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 147 Q C 1.804 177.926 176.000 0.205 0.000 0.970 147 Q CA 1.054 56.946 55.803 0.148 0.000 0.855 147 Q CB -0.373 28.438 28.738 0.121 0.000 0.911 147 Q HN 0.462 nan 8.270 nan 0.000 0.438 148 F N 0.762 120.766 119.950 0.090 0.000 2.748 148 F HA 0.026 4.553 4.527 0.001 0.000 0.299 148 F C 1.881 177.804 175.800 0.204 0.000 1.154 148 F CA 0.212 58.285 58.000 0.121 0.000 1.446 148 F CB 0.253 39.322 39.000 0.116 0.000 1.112 148 F HN 0.000 nan 8.300 nan 0.000 0.584 149 R N -0.463 120.149 120.500 0.187 0.000 2.241 149 R HA -0.100 4.240 4.340 0.000 0.000 0.224 149 R C 1.420 177.800 176.300 0.134 0.000 1.101 149 R CA 1.633 57.846 56.100 0.188 0.000 0.995 149 R CB -0.746 29.639 30.300 0.143 0.000 0.870 149 R HN 0.339 nan 8.270 nan 0.000 0.463 150 T N -3.260 111.286 114.554 -0.014 0.000 3.054 150 T HA 0.157 4.508 4.350 0.000 0.000 0.255 150 T C 1.009 175.565 174.700 -0.240 0.000 1.035 150 T CA -0.058 61.979 62.100 -0.105 0.000 0.941 150 T CB 0.523 69.360 68.868 -0.052 0.000 1.026 150 T HN -0.008 nan 8.240 nan 0.000 0.533 151 E N 0.405 120.375 120.200 -0.383 0.000 2.630 151 E HA 0.259 4.609 4.350 0.000 0.000 0.218 151 E C 0.774 176.842 176.600 -0.886 0.000 0.977 151 E CA -0.397 55.715 56.400 -0.480 0.000 1.038 151 E CB 0.113 29.683 29.700 -0.216 0.000 1.051 151 E HN 0.744 nan 8.360 nan 0.000 0.487 152 Y N -1.182 118.491 120.300 -1.046 0.000 2.475 152 Y HA 0.199 4.749 4.550 0.001 0.000 0.289 152 Y C 0.909 176.631 175.900 -0.296 0.000 1.121 152 Y CA 0.478 58.023 58.100 -0.925 0.000 1.257 152 Y CB -0.738 37.291 38.460 -0.718 0.000 1.026 152 Y HN -0.180 nan 8.280 nan 0.000 0.555 153 T N -0.199 113.862 114.554 -0.822 0.000 2.788 153 T HA 0.447 4.798 4.350 0.000 0.000 0.280 153 T C -0.591 174.078 174.700 -0.051 0.000 0.984 153 T CA -0.617 61.256 62.100 -0.379 0.000 0.972 153 T CB 2.008 70.562 68.868 -0.523 0.000 1.039 153 T HN 0.201 nan 8.240 nan 0.000 0.530 154 I N 0.147 120.799 120.570 0.136 0.000 2.785 154 I HA 0.413 4.583 4.170 0.000 0.000 0.302 154 I C -0.683 175.510 176.117 0.125 0.000 1.069 154 I CA -0.906 60.484 61.300 0.151 0.000 1.045 154 I CB 2.089 40.286 38.000 0.329 0.000 1.236 154 I HN 0.728 nan 8.210 nan 0.000 0.429 155 D N 4.364 124.808 120.400 0.073 0.000 2.472 155 D HA 0.141 4.782 4.640 0.000 0.000 0.237 155 D C 0.341 176.702 176.300 0.102 0.000 1.141 155 D CA 0.851 54.875 54.000 0.040 0.000 0.875 155 D CB 0.680 41.468 40.800 -0.021 0.000 1.192 155 D HN 0.465 nan 8.370 nan 0.000 0.450 156 L N 1.874 123.153 121.223 0.093 0.000 3.086 156 L HA 0.042 4.382 4.340 0.000 0.000 0.274 156 L C 1.639 178.549 176.870 0.067 0.000 1.184 156 L CA -0.019 54.937 54.840 0.194 0.000 1.002 156 L CB 0.270 42.476 42.059 0.244 0.000 1.383 156 L HN 0.343 nan 8.230 nan 0.000 0.582 157 S N -2.115 113.572 115.700 -0.023 0.000 2.660 157 S HA -0.106 4.364 4.470 0.000 0.000 0.228 157 S C 1.090 175.622 174.600 -0.114 0.000 0.966 157 S CA 0.886 59.057 58.200 -0.048 0.000 0.940 157 S CB -0.100 63.071 63.200 -0.049 0.000 0.773 157 S HN 0.374 nan 8.310 nan 0.000 0.535 158 D N 0.088 120.343 120.400 -0.242 0.000 2.388 158 D HA 0.192 4.833 4.640 0.000 0.000 0.208 158 D C 0.556 176.619 176.300 -0.395 0.000 1.035 158 D CA 0.193 53.961 54.000 -0.387 0.000 0.875 158 D CB -0.018 40.421 40.800 -0.603 0.000 0.984 158 D HN 0.410 nan 8.370 nan 0.000 0.508 159 F N 0.310 120.258 119.950 -0.003 0.000 2.765 159 F HA 0.285 4.813 4.527 0.001 0.000 0.302 159 F C 1.977 177.791 175.800 0.024 0.000 1.111 159 F CA 0.004 57.998 58.000 -0.011 0.000 1.359 159 F CB 0.079 39.084 39.000 0.008 0.000 1.097 159 F HN -0.090 nan 8.300 nan 0.000 0.577 160 Q N 0.440 120.309 119.800 0.114 0.000 2.212 160 Q HA -0.026 4.315 4.340 0.000 0.000 0.199 160 Q C 0.830 176.858 176.000 0.047 0.000 0.950 160 Q CA 0.472 56.313 55.803 0.063 0.000 0.863 160 Q CB -0.145 28.602 28.738 0.015 0.000 0.944 160 Q HN 0.082 nan 8.270 nan 0.000 0.465 161 N N -0.063 118.654 118.700 0.028 0.000 2.438 161 N HA -0.034 4.706 4.740 0.000 0.000 0.267 161 N C 0.155 175.699 175.510 0.057 0.000 1.222 161 N CA 0.476 53.541 53.050 0.026 0.000 0.930 161 N CB 0.980 39.466 38.487 -0.003 0.000 1.083 161 N HN 0.058 nan 8.380 nan 0.000 0.476 162 T N 3.323 117.915 114.554 0.063 0.000 2.746 162 T HA -0.116 4.234 4.350 0.000 0.000 0.267 162 T C 1.198 175.963 174.700 0.108 0.000 1.039 162 T CA 1.265 63.416 62.100 0.086 0.000 1.142 162 T CB 0.013 68.930 68.868 0.082 0.000 0.866 162 T HN 0.610 nan 8.240 nan 0.000 0.444 163 E N 0.452 120.708 120.200 0.094 0.000 2.153 163 E HA -0.143 4.207 4.350 0.000 0.000 0.194 163 E C 2.393 179.087 176.600 0.158 0.000 0.988 163 E CA 0.703 57.172 56.400 0.116 0.000 0.811 163 E CB -0.061 29.681 29.700 0.071 0.000 0.746 163 E HN 0.156 nan 8.360 nan 0.000 0.466 164 R N 1.411 121.982 120.500 0.117 0.000 2.066 164 R HA -0.088 4.252 4.340 0.000 0.000 0.232 164 R C 2.102 178.544 176.300 0.236 0.000 1.131 164 R CA 1.234 57.422 56.100 0.147 0.000 0.955 164 R CB -0.610 29.715 30.300 0.042 0.000 0.851 164 R HN 0.130 nan 8.270 nan 0.000 0.432 165 L N 0.562 121.877 121.223 0.153 0.000 2.017 165 L HA -0.193 4.147 4.340 0.000 0.000 0.208 165 L C 2.420 179.473 176.870 0.305 0.000 1.073 165 L CA 1.405 56.311 54.840 0.110 0.000 0.745 165 L CB -0.575 41.451 42.059 -0.054 0.000 0.894 165 L HN 0.139 nan 8.230 nan 0.000 0.432 166 K N -0.039 120.531 120.400 0.282 0.000 2.020 166 K HA -0.239 4.082 4.320 0.000 0.000 0.212 166 K C 2.057 178.884 176.600 0.379 0.000 1.050 166 K CA 1.733 58.215 56.287 0.324 0.000 0.929 166 K CB -0.860 31.796 32.500 0.261 0.000 0.714 166 K HN 0.169 nan 8.250 nan 0.000 0.443 167 F N 1.987 122.073 119.950 0.227 0.000 2.091 167 F HA -0.250 4.277 4.527 0.001 0.000 0.299 167 F C 1.941 177.926 175.800 0.310 0.000 1.103 167 F CA 1.243 59.379 58.000 0.226 0.000 1.228 167 F CB -0.348 38.738 39.000 0.143 0.000 0.984 167 F HN -0.119 nan 8.300 nan 0.000 0.477 168 L N 0.910 122.237 121.223 0.174 0.000 2.012 168 L HA -0.244 4.096 4.340 0.000 0.000 0.210 168 L C 2.543 179.659 176.870 0.410 0.000 1.073 168 L CA 2.254 57.208 54.840 0.191 0.000 0.748 168 L CB -1.757 40.570 42.059 0.446 0.000 0.891 168 L HN 0.393 nan 8.230 nan 0.000 0.431 169 E N -0.321 120.207 120.200 0.547 0.000 2.118 169 E HA -0.258 4.092 4.350 0.000 0.000 0.195 169 E C 2.018 178.905 176.600 0.478 0.000 0.992 169 E CA 1.409 58.146 56.400 0.560 0.000 0.804 169 E CB 0.107 30.223 29.700 0.694 0.000 0.741 169 E HN 0.511 nan 8.360 nan 0.000 0.458 170 E N -0.711 119.713 120.200 0.373 0.000 2.047 170 E HA -0.201 4.149 4.350 0.000 0.000 0.191 170 E C 1.835 178.568 176.600 0.221 0.000 0.987 170 E CA 1.121 57.705 56.400 0.307 0.000 0.799 170 E CB -0.194 29.650 29.700 0.241 0.000 0.752 170 E HN 0.365 nan 8.360 nan 0.000 0.449 171 Y N -0.231 120.055 120.300 -0.025 0.000 2.181 171 Y HA -0.332 4.218 4.550 0.000 0.000 0.288 171 Y C 2.135 178.042 175.900 0.011 0.000 1.146 171 Y CA 1.934 60.005 58.100 -0.049 0.000 1.164 171 Y CB -0.287 38.044 38.460 -0.214 0.000 0.982 171 Y HN 0.176 nan 8.280 nan 0.000 0.515 172 Y N -0.817 119.519 120.300 0.060 0.000 2.081 172 Y HA -0.350 4.200 4.550 0.000 0.000 0.280 172 Y C 1.799 177.361 175.900 -0.564 0.000 1.163 172 Y CA 2.147 59.996 58.100 -0.418 0.000 1.135 172 Y CB -0.988 36.891 38.460 -0.968 0.000 0.970 172 Y HN 0.220 nan 8.280 nan 0.000 0.498 173 W N 0.646 121.788 121.300 -0.264 0.000 2.436 173 W HA -0.095 4.566 4.660 0.000 0.000 0.284 173 W C 2.341 178.674 176.519 -0.310 0.000 1.225 173 W CA 0.701 57.840 57.345 -0.344 0.000 1.271 173 W CB -0.037 29.404 29.460 -0.031 0.000 1.114 173 W HN -0.149 nan 8.180 nan 0.000 0.559 174 K N -0.209 120.175 120.400 -0.026 0.000 2.025 174 K HA -0.076 4.244 4.320 0.000 0.000 0.207 174 K C 1.728 178.166 176.600 -0.270 0.000 1.049 174 K CA 1.897 58.136 56.287 -0.081 0.000 0.933 174 K CB -1.255 31.203 32.500 -0.069 0.000 0.714 174 K HN 0.218 nan 8.250 nan 0.000 0.438 175 T N -0.470 113.827 114.554 -0.428 0.000 3.223 175 T HA 0.128 4.478 4.350 0.000 0.000 0.259 175 T C 1.447 175.796 174.700 -0.584 0.000 1.015 175 T CA -0.348 61.502 62.100 -0.417 0.000 0.908 175 T CB 0.074 68.764 68.868 -0.297 0.000 1.054 175 T HN -0.166 nan 8.240 nan 0.000 0.567 176 L N 3.115 123.887 121.223 -0.752 0.000 2.012 176 L HA -0.053 4.287 4.340 0.000 0.000 0.210 176 L C 1.840 178.352 176.870 -0.595 0.000 1.073 176 L CA 1.968 56.265 54.840 -0.905 0.000 0.748 176 L CB -1.096 40.141 42.059 -1.370 0.000 0.891 176 L HN 0.598 nan 8.230 nan 0.000 0.431 177 N N -1.860 116.526 118.700 -0.523 0.000 2.314 177 N HA -0.090 4.651 4.740 0.000 0.000 0.200 177 N C 1.216 176.593 175.510 -0.221 0.000 1.135 177 N CA 0.190 53.064 53.050 -0.294 0.000 0.835 177 N CB -0.298 38.110 38.487 -0.131 0.000 0.989 177 N HN 0.165 nan 8.380 nan 0.000 0.478 178 F N 0.860 120.758 119.950 -0.087 0.000 2.374 178 F HA 0.270 4.797 4.527 0.000 0.000 0.291 178 F C 0.990 176.761 175.800 -0.048 0.000 1.084 178 F CA 0.131 58.097 58.000 -0.057 0.000 1.413 178 F CB -0.355 38.605 39.000 -0.068 0.000 1.099 178 F HN -0.149 nan 8.300 nan 0.000 0.534 179 T N -0.565 114.037 114.554 0.080 0.000 2.912 179 T HA 0.390 4.740 4.350 0.000 0.000 0.288 179 T C -0.146 174.531 174.700 -0.038 0.000 1.030 179 T CA -0.648 61.466 62.100 0.023 0.000 1.020 179 T CB 2.021 70.892 68.868 0.005 0.000 1.056 179 T HN -0.018 nan 8.240 nan 0.000 0.480 180 T N 2.690 117.239 114.554 -0.009 0.000 2.781 180 T HA 0.519 4.870 4.350 0.000 0.000 0.305 180 T C -2.647 172.041 174.700 -0.020 0.000 1.001 180 T CA -1.845 60.225 62.100 -0.049 0.000 0.950 180 T CB 0.156 69.008 68.868 -0.028 0.000 0.955 180 T HN 0.153 nan 8.240 nan 0.000 0.471 181 P HA 0.390 nan 4.420 nan 0.000 0.274 181 P C -0.724 176.565 177.300 -0.019 0.000 1.246 181 P CA -0.706 62.384 63.100 -0.015 0.000 0.795 181 P CB 0.526 32.104 31.700 -0.203 0.000 1.006 182 M N 1.671 121.214 119.600 -0.095 0.000 2.326 182 M HA 0.456 4.937 4.480 0.000 0.000 0.306 182 M C -1.986 174.346 176.300 0.052 0.000 1.054 182 M CA -0.699 54.552 55.300 -0.080 0.000 0.922 182 M CB 1.418 33.894 32.600 -0.207 0.000 1.632 182 M HN 0.222 nan 8.290 nan 0.000 0.436 183 Y N 2.436 122.761 120.300 0.042 0.000 2.346 183 Y HA 0.582 5.132 4.550 0.001 0.000 0.332 183 Y C -0.008 175.960 175.900 0.113 0.000 0.985 183 Y CA -1.553 56.607 58.100 0.100 0.000 1.112 183 Y CB 2.173 40.631 38.460 -0.003 0.000 1.170 183 Y HN 0.797 nan 8.280 nan 0.000 0.447 184 G N 4.300 113.184 108.800 0.139 0.000 3.343 184 G HA2 0.504 4.465 3.960 0.000 0.000 0.264 184 G HA3 0.504 4.465 3.960 0.000 0.000 0.264 184 G C -0.222 174.441 174.900 -0.394 0.000 0.884 184 G CA 0.094 44.979 45.100 -0.358 0.000 1.916 184 G HN 0.735 nan 8.290 nan 0.000 0.618 185 A N 1.037 123.626 122.820 -0.384 0.000 2.282 185 A HA 0.646 4.966 4.320 0.000 0.000 0.319 185 A C 0.589 178.100 177.584 -0.121 0.000 1.121 185 A CA -0.358 51.513 52.037 -0.278 0.000 0.836 185 A CB 0.471 19.149 19.000 -0.537 0.000 1.146 185 A HN 0.535 nan 8.150 nan 0.000 0.494 186 D N -0.344 120.013 120.400 -0.072 0.000 2.699 186 D HA -0.131 4.509 4.640 0.000 0.000 0.239 186 D C 0.040 176.285 176.300 -0.092 0.000 1.136 186 D CA 1.690 55.575 54.000 -0.192 0.000 0.668 186 D CB -0.986 39.702 40.800 -0.188 0.000 1.060 186 D HN 0.820 nan 8.370 nan 0.000 0.429 187 T N -1.353 113.136 114.554 -0.107 0.000 2.801 187 T HA 0.588 4.938 4.350 0.000 0.000 0.306 187 T C -2.457 172.231 174.700 -0.019 0.000 1.020 187 T CA -1.955 60.106 62.100 -0.065 0.000 0.948 187 T CB 1.897 70.670 68.868 -0.158 0.000 0.962 187 T HN -0.189 nan 8.240 nan 0.000 0.465 188 P HA 0.421 nan 4.420 nan 0.000 0.264 188 P C 0.670 177.863 177.300 -0.179 0.000 1.179 188 P CA 0.961 63.974 63.100 -0.146 0.000 0.763 188 P CB 0.298 31.933 31.700 -0.109 0.000 0.806 189 G N 0.264 108.923 108.800 -0.235 0.000 2.359 189 G HA2 0.393 4.354 3.960 0.000 0.000 0.314 189 G HA3 0.393 4.354 3.960 0.000 0.000 0.314 189 G C -1.528 173.284 174.900 -0.146 0.000 1.364 189 G CA -0.185 44.810 45.100 -0.174 0.000 0.978 189 G HN 0.609 nan 8.290 nan 0.000 0.615 190 S N -1.373 114.259 115.700 -0.115 0.000 2.535 190 S HA 0.600 5.070 4.470 0.000 0.000 0.272 190 S C 0.041 174.566 174.600 -0.125 0.000 1.149 190 S CA 0.006 58.172 58.200 -0.056 0.000 0.888 190 S CB 1.117 64.350 63.200 0.056 0.000 1.110 190 S HN 1.852 nan 8.310 nan 0.000 0.463 191 I N 0.591 120.998 120.570 -0.271 0.000 3.762 191 I HA 0.560 4.730 4.170 0.000 0.000 0.333 191 I C -1.012 174.965 176.117 -0.233 0.000 1.566 191 I CA -0.460 60.624 61.300 -0.359 0.000 1.129 191 I CB -0.175 37.408 38.000 -0.695 0.000 1.218 191 I HN 0.286 nan 8.210 nan 0.000 0.456 192 F N 2.838 122.806 119.950 0.030 0.000 2.389 192 F HA 0.518 5.045 4.527 0.000 0.000 0.337 192 F C -1.801 174.037 175.800 0.064 0.000 1.112 192 F CA -2.089 55.994 58.000 0.138 0.000 1.192 192 F CB 0.173 39.280 39.000 0.179 0.000 1.185 192 F HN -0.051 nan 8.300 nan 0.000 0.552 193 P HA -0.008 nan 4.420 nan 0.000 0.265 193 P C 0.354 177.717 177.300 0.106 0.000 1.193 193 P CA 0.222 63.401 63.100 0.132 0.000 0.765 193 P CB 0.647 32.394 31.700 0.079 0.000 0.823 194 E N 2.554 122.790 120.200 0.059 0.000 2.160 194 E HA -0.125 4.225 4.350 0.000 0.000 0.195 194 E C 1.880 178.493 176.600 0.023 0.000 0.991 194 E CA 1.921 58.342 56.400 0.035 0.000 0.810 194 E CB -0.725 28.984 29.700 0.014 0.000 0.742 194 E HN 0.629 nan 8.360 nan 0.000 0.466 195 G N -0.445 108.368 108.800 0.021 0.000 3.141 195 G HA2 0.041 4.001 3.960 0.000 0.000 0.218 195 G HA3 0.041 4.001 3.960 0.000 0.000 0.218 195 G C -0.050 174.861 174.900 0.018 0.000 1.170 195 G CA -0.381 44.727 45.100 0.013 0.000 0.769 195 G HN 0.197 nan 8.290 nan 0.000 0.546 196 L N 1.112 122.352 121.223 0.027 0.000 2.385 196 L HA 0.391 4.731 4.340 0.000 0.000 0.281 196 L C 0.314 177.202 176.870 0.030 0.000 1.106 196 L CA -0.231 54.627 54.840 0.031 0.000 0.856 196 L CB 0.561 42.639 42.059 0.032 0.000 1.186 196 L HN -0.123 nan 8.230 nan 0.000 0.453 197 N N 3.073 121.805 118.700 0.054 0.000 2.236 197 N HA 0.137 4.878 4.740 0.000 0.000 0.196 197 N C -0.659 174.889 175.510 0.064 0.000 1.114 197 N CA 0.123 53.193 53.050 0.033 0.000 0.859 197 N CB 0.496 38.999 38.487 0.026 0.000 0.982 197 N HN 0.365 nan 8.380 nan 0.000 0.493 198 V N 0.423 120.451 119.914 0.190 0.000 2.472 198 V HA 0.171 4.292 4.120 0.000 0.000 0.290 198 V C -0.150 176.174 176.094 0.383 0.000 1.037 198 V CA -0.915 61.563 62.300 0.297 0.000 0.908 198 V CB 0.803 32.929 31.823 0.506 0.000 0.985 198 V HN 0.377 nan 8.190 nan 0.000 0.454 199 W N 3.078 124.164 121.300 -0.358 0.000 7.735 199 W HA -0.239 4.422 4.660 0.001 0.000 0.417 199 W C 0.840 177.068 176.519 -0.485 0.000 1.632 199 W CA 0.552 57.486 57.345 -0.685 0.000 1.240 199 W CB -1.192 27.601 29.460 -1.112 0.000 2.848 199 W HN 0.702 nan 8.180 nan 0.000 1.689 200 N N 0.434 118.935 118.700 -0.332 0.000 2.469 200 N HA 0.200 4.940 4.740 0.000 0.000 0.239 200 N C 0.951 176.153 175.510 -0.515 0.000 1.053 200 N CA 0.094 52.837 53.050 -0.512 0.000 0.937 200 N CB 1.086 39.401 38.487 -0.287 0.000 1.163 200 N HN -0.044 nan 8.380 nan 0.000 0.509 201 V N 3.809 123.415 119.914 -0.514 0.000 2.250 201 V HA -0.355 3.765 4.120 0.000 0.000 0.250 201 V C 2.390 178.402 176.094 -0.137 0.000 1.060 201 V CA 2.539 64.709 62.300 -0.217 0.000 1.030 201 V CB -1.022 30.890 31.823 0.147 0.000 0.643 201 V HN 0.773 nan 8.190 nan 0.000 0.445 202 A N -0.226 122.571 122.820 -0.038 0.000 1.917 202 A HA -0.126 4.194 4.320 0.000 0.000 0.219 202 A C 1.616 179.147 177.584 -0.088 0.000 1.182 202 A CA 2.417 54.441 52.037 -0.021 0.000 0.633 202 A CB -0.534 18.497 19.000 0.053 0.000 0.819 202 A HN 0.698 nan 8.150 nan 0.000 0.448 203 K N 0.146 120.467 120.400 -0.132 0.000 2.527 203 K HA 0.697 5.017 4.320 0.000 0.000 0.240 203 K C -0.844 175.636 176.600 -0.199 0.000 0.989 203 K CA -0.371 55.837 56.287 -0.132 0.000 0.985 203 K CB 0.252 32.695 32.500 -0.094 0.000 1.221 203 K HN 0.378 nan 8.250 nan 0.000 0.458 204 L N 2.753 123.856 121.223 -0.201 0.000 2.334 204 L HA 0.539 4.879 4.340 0.000 0.000 0.276 204 L C -1.526 175.292 176.870 -0.087 0.000 1.014 204 L CA -2.019 52.677 54.840 -0.240 0.000 0.815 204 L CB 1.529 43.367 42.059 -0.369 0.000 1.268 204 L HN 0.595 nan 8.230 nan 0.000 0.428 221 S N -0.401 115.087 115.700 -0.354 0.000 2.638 221 S HA 0.794 5.265 4.470 0.000 0.000 0.298 221 S C -0.607 173.661 174.600 -0.553 0.000 1.111 221 S CA -0.463 57.579 58.200 -0.263 0.000 1.027 221 S CB 1.781 64.952 63.200 -0.048 0.000 1.064 221 S HN 0.018 nan 8.310 nan 0.000 0.525 222 Y N -0.274 119.946 120.300 -0.133 0.000 2.499 222 Y HA 0.589 5.139 4.550 0.000 0.000 0.347 222 Y C -0.179 175.485 175.900 -0.394 0.000 0.987 222 Y CA -1.128 56.809 58.100 -0.271 0.000 1.044 222 Y CB 1.391 39.639 38.460 -0.353 0.000 1.245 222 Y HN 0.553 nan 8.280 nan 0.000 0.461 223 L N 2.178 123.245 121.223 -0.259 0.000 2.344 223 L HA 0.466 4.807 4.340 0.000 0.000 0.272 223 L C -1.233 175.363 176.870 -0.457 0.000 1.035 223 L CA -0.863 53.794 54.840 -0.305 0.000 0.807 223 L CB 1.267 43.190 42.059 -0.227 0.000 1.237 223 L HN 0.651 nan 8.230 nan 0.000 0.442 224 Y N 0.899 121.092 120.300 -0.178 0.000 2.526 224 Y HA 0.425 4.975 4.550 0.000 0.000 0.328 224 Y C 0.225 175.976 175.900 -0.248 0.000 0.995 224 Y CA -0.961 56.979 58.100 -0.265 0.000 1.304 224 Y CB 1.705 40.050 38.460 -0.193 0.000 1.096 224 Y HN 0.622 nan 8.280 nan 0.000 0.499 225 A N 3.099 125.791 122.820 -0.214 0.000 2.437 225 A HA 0.519 4.839 4.320 0.000 0.000 0.303 225 A C 0.656 178.398 177.584 0.262 0.000 1.324 225 A CA 0.001 51.861 52.037 -0.295 0.000 0.983 225 A CB -0.445 17.851 19.000 -1.174 0.000 1.142 225 A HN 0.803 nan 8.150 nan 0.000 0.541 226 G N 1.179 110.193 108.800 0.357 0.000 2.400 226 G HA2 0.544 4.505 3.960 0.000 0.000 0.301 226 G HA3 0.544 4.505 3.960 0.000 0.000 0.301 226 G C -0.833 174.288 174.900 0.369 0.000 1.154 226 G CA -0.269 45.084 45.100 0.422 0.000 0.852 226 G HN 0.508 nan 8.290 nan 0.000 0.511 227 L N 0.890 122.212 121.223 0.166 0.000 2.371 227 L HA 0.468 4.808 4.340 0.000 0.000 0.262 227 L C -0.085 176.818 176.870 0.056 0.000 1.006 227 L CA -1.370 53.487 54.840 0.029 0.000 0.818 227 L CB 1.971 43.826 42.059 -0.341 0.000 1.354 227 L HN 0.757 nan 8.230 nan 0.000 0.415 228 W N 4.781 126.099 121.300 0.030 0.000 2.417 228 W HA 0.063 4.724 4.660 0.001 0.000 0.332 228 W C 0.280 176.821 176.519 0.036 0.000 1.413 228 W CA 0.344 57.731 57.345 0.070 0.000 1.299 228 W CB 0.401 29.951 29.460 0.149 0.000 1.304 228 W HN 0.790 nan 8.180 nan 0.000 0.565 229 K N 1.914 121.876 120.400 -0.729 0.000 3.533 229 K HA -0.187 4.133 4.320 0.000 0.000 0.289 229 K C 0.343 176.648 176.600 -0.493 0.000 1.317 229 K CA 0.901 56.640 56.287 -0.913 0.000 0.967 229 K CB -1.754 30.025 32.500 -1.201 0.000 1.323 229 K HN 0.552 nan 8.250 nan 0.000 0.477 230 A N 1.886 124.441 122.820 -0.442 0.000 2.522 230 A HA 0.367 4.687 4.320 0.000 0.000 0.256 230 A C 0.274 177.481 177.584 -0.627 0.000 1.086 230 A CA 0.584 52.272 52.037 -0.582 0.000 0.763 230 A CB 0.264 18.756 19.000 -0.847 0.000 1.024 230 A HN 0.203 nan 8.150 nan 0.000 0.502 231 S N 1.049 116.464 115.700 -0.475 0.000 2.568 231 S HA 0.768 5.238 4.470 0.000 0.000 0.302 231 S C -0.632 173.848 174.600 -0.200 0.000 1.082 231 S CA -0.451 57.519 58.200 -0.382 0.000 1.009 231 S CB 1.166 64.194 63.200 -0.288 0.000 1.069 231 S HN 0.689 nan 8.310 nan 0.000 0.500 232 F N 0.279 120.077 119.950 -0.254 0.000 2.449 232 F HA 0.721 5.248 4.527 0.000 0.000 0.342 232 F C 0.454 176.151 175.800 -0.171 0.000 1.127 232 F CA -1.019 56.864 58.000 -0.194 0.000 0.975 232 F CB 0.583 39.448 39.000 -0.224 0.000 1.146 232 F HN 0.543 nan 8.300 nan 0.000 0.444 233 S N 1.464 117.153 115.700 -0.019 0.000 2.626 233 S HA 0.316 4.787 4.470 0.000 0.000 0.257 233 S C -0.603 174.091 174.600 0.157 0.000 1.288 233 S CA -0.806 57.401 58.200 0.012 0.000 0.980 233 S CB 0.412 63.648 63.200 0.059 0.000 0.975 233 S HN 0.696 nan 8.310 nan 0.000 0.577 234 W N 2.422 123.913 121.300 0.318 0.000 2.251 234 W HA 0.393 5.053 4.660 0.000 0.000 0.327 234 W C 0.923 177.698 176.519 0.427 0.000 1.361 234 W CA 0.784 58.350 57.345 0.368 0.000 1.234 234 W CB 0.277 30.005 29.460 0.446 0.000 1.212 234 W HN 0.827 nan 8.180 nan 0.000 0.557 235 H N 1.291 120.655 119.070 0.490 0.000 2.984 235 H HA 0.388 4.945 4.556 0.000 0.000 0.298 235 H C -1.901 173.466 175.328 0.066 0.000 1.378 235 H CA -1.175 55.063 56.048 0.317 0.000 1.241 235 H CB 0.028 29.848 29.762 0.096 0.000 1.894 235 H HN 0.394 nan 8.280 nan 0.000 0.511 236 L N 1.139 122.309 121.223 -0.090 0.000 2.332 236 L HA 0.355 4.695 4.340 0.000 0.000 0.269 236 L C 0.443 177.288 176.870 -0.043 0.000 1.016 236 L CA -1.173 53.488 54.840 -0.299 0.000 0.809 236 L CB 1.462 43.219 42.059 -0.503 0.000 1.280 236 L HN 0.527 nan 8.230 nan 0.000 0.447 237 E N 0.612 120.786 120.200 -0.042 0.000 2.392 237 E HA 0.067 4.417 4.350 0.000 0.000 0.259 237 E C -0.973 175.613 176.600 -0.023 0.000 1.108 237 E CA -0.331 56.090 56.400 0.035 0.000 0.916 237 E CB 0.419 30.112 29.700 -0.011 0.000 0.989 237 E HN 0.311 nan 8.360 nan 0.000 0.432 238 D N 1.523 121.930 120.400 0.011 0.000 2.455 238 D HA -0.043 4.598 4.640 0.000 0.000 0.241 238 D C 0.463 176.738 176.300 -0.042 0.000 1.138 238 D CA 0.620 54.615 54.000 -0.008 0.000 0.877 238 D CB 0.390 41.195 40.800 0.007 0.000 1.187 238 D HN 0.345 nan 8.370 nan 0.000 0.451 239 Q N 0.947 120.719 119.800 -0.045 0.000 2.468 239 Q HA -0.243 4.097 4.340 0.000 0.000 0.256 239 Q C -0.807 175.117 176.000 -0.126 0.000 0.984 239 Q CA 0.786 56.555 55.803 -0.057 0.000 1.110 239 Q CB -0.873 27.849 28.738 -0.026 0.000 1.527 239 Q HN 0.600 nan 8.270 nan 0.000 0.535 240 D N -0.940 119.341 120.400 -0.200 0.000 2.697 240 D HA -0.202 4.438 4.640 0.000 0.000 0.238 240 D C -0.215 175.873 176.300 -0.353 0.000 1.152 240 D CA 1.300 55.075 54.000 -0.376 0.000 0.666 240 D CB -1.134 39.316 40.800 -0.583 0.000 1.037 240 D HN 0.422 nan 8.370 nan 0.000 0.423 241 L N -0.776 120.291 121.223 -0.260 0.000 2.440 241 L HA 0.443 4.783 4.340 0.000 0.000 0.262 241 L C 1.203 177.827 176.870 -0.410 0.000 1.072 241 L CA -1.022 53.668 54.840 -0.249 0.000 0.798 241 L CB 0.342 42.329 42.059 -0.119 0.000 1.307 241 L HN -0.090 nan 8.230 nan 0.000 0.475 242 Y N -0.452 119.481 120.300 -0.612 0.000 2.314 242 Y HA 0.467 5.018 4.550 0.000 0.000 0.359 242 Y C 0.472 175.984 175.900 -0.647 0.000 1.360 242 Y CA -0.439 57.151 58.100 -0.849 0.000 1.697 242 Y CB 0.931 38.413 38.460 -1.629 0.000 1.630 242 Y HN 0.540 nan 8.280 nan 0.000 0.583 243 S N -0.458 115.089 115.700 -0.255 0.000 2.579 243 S HA 0.572 5.042 4.470 0.000 0.000 0.290 243 S C -1.523 173.244 174.600 0.279 0.000 1.123 243 S CA -1.038 57.233 58.200 0.117 0.000 0.894 243 S CB -0.095 63.176 63.200 0.118 0.000 1.095 243 S HN 0.510 nan 8.310 nan 0.000 0.450 244 I N 1.879 122.696 120.570 0.412 0.000 2.498 244 I HA 0.606 4.777 4.170 0.000 0.000 0.301 244 I C -0.049 176.281 176.117 0.355 0.000 0.984 244 I CA -0.815 60.696 61.300 0.351 0.000 1.204 244 I CB 1.564 39.733 38.000 0.282 0.000 1.362 244 I HN 0.787 nan 8.210 nan 0.000 0.471 245 N N 3.511 122.432 118.700 0.368 0.000 2.519 245 N HA 0.324 5.064 4.740 0.000 0.000 0.286 245 N C -1.730 174.058 175.510 0.464 0.000 1.079 245 N CA -0.497 52.799 53.050 0.411 0.000 0.878 245 N CB 1.118 39.872 38.487 0.445 0.000 1.375 245 N HN 0.567 nan 8.380 nan 0.000 0.514 246 Y N 4.821 125.253 120.300 0.220 0.000 2.328 246 Y HA 0.537 5.088 4.550 0.000 0.000 0.337 246 Y C -0.755 175.016 175.900 -0.215 0.000 0.966 246 Y CA -0.901 57.148 58.100 -0.085 0.000 1.136 246 Y CB 0.748 39.030 38.460 -0.298 0.000 1.170 246 Y HN 0.417 nan 8.280 nan 0.000 0.470 247 I N 7.235 127.319 120.570 -0.811 0.000 2.379 247 I HA 0.047 4.217 4.170 0.000 0.000 0.290 247 I C 0.946 176.473 176.117 -0.982 0.000 1.063 247 I CA -0.107 60.736 61.300 -0.760 0.000 1.351 247 I CB 0.729 38.319 38.000 -0.684 0.000 1.410 247 I HN 0.802 nan 8.210 nan 0.000 0.505 248 H N 6.712 125.487 119.070 -0.491 0.000 2.333 248 H HA 0.041 4.598 4.556 0.000 0.000 0.302 248 H C -0.026 175.354 175.328 0.086 0.000 1.075 248 H CA 1.425 57.378 56.048 -0.159 0.000 1.348 248 H CB 0.272 29.982 29.762 -0.087 0.000 1.393 248 H HN 0.605 nan 8.280 nan 0.000 0.509 249 F N -2.754 117.250 119.950 0.091 0.000 2.741 249 F HA 0.541 5.068 4.527 0.000 0.000 0.311 249 F C 0.215 176.034 175.800 0.031 0.000 1.149 249 F CA -0.423 57.650 58.000 0.122 0.000 0.930 249 F CB 1.016 40.219 39.000 0.339 0.000 1.312 249 F HN 0.324 nan 8.300 nan 0.000 0.450 250 G N 0.275 109.270 108.800 0.324 0.000 2.466 250 G HA2 0.459 4.419 3.960 0.000 0.000 0.316 250 G HA3 0.459 4.419 3.960 0.000 0.000 0.316 250 G C -0.716 174.217 174.900 0.054 0.000 1.270 250 G CA -0.164 45.069 45.100 0.222 0.000 0.982 250 G HN 1.994 nan 8.290 nan 0.000 0.506 251 A N 1.422 124.229 122.820 -0.020 0.000 2.406 251 A HA 0.714 5.034 4.320 0.000 0.000 0.243 251 A C -1.001 176.365 177.584 -0.363 0.000 1.082 251 A CA 0.182 51.978 52.037 -0.402 0.000 0.786 251 A CB -0.118 18.611 19.000 -0.451 0.000 1.029 251 A HN 0.823 nan 8.150 nan 0.000 0.495 252 P HA 0.285 nan 4.420 nan 0.000 0.275 252 P C -0.874 176.356 177.300 -0.116 0.000 1.266 252 P CA -0.221 62.661 63.100 -0.363 0.000 0.793 252 P CB 0.635 31.966 31.700 -0.615 0.000 1.074 253 K N -0.110 120.268 120.400 -0.037 0.000 2.267 253 K HA 0.409 4.729 4.320 0.000 0.000 0.246 253 K C -0.235 176.347 176.600 -0.031 0.000 0.954 253 K CA -0.771 55.501 56.287 -0.025 0.000 0.824 253 K CB 1.230 33.803 32.500 0.123 0.000 1.167 253 K HN 0.275 nan 8.250 nan 0.000 0.431 254 Q N 1.439 120.855 119.800 -0.640 0.000 2.278 254 Q HA 0.262 4.602 4.340 0.000 0.000 0.257 254 Q C -1.870 173.639 176.000 -0.818 0.000 0.928 254 Q CA -0.195 55.145 55.803 -0.770 0.000 0.932 254 Q CB 0.705 28.428 28.738 -1.692 0.000 1.221 254 Q HN 0.390 nan 8.270 nan 0.000 0.434 255 W N 4.035 124.984 121.300 -0.585 0.000 2.632 255 W HA 0.525 5.185 4.660 0.000 0.000 0.328 255 W C -1.180 175.031 176.519 -0.513 0.000 1.044 255 W CA -0.289 56.822 57.345 -0.390 0.000 1.225 255 W CB 1.274 30.684 29.460 -0.083 0.000 1.396 255 W HN 0.505 nan 8.180 nan 0.000 0.499 256 Y N 1.566 121.988 120.300 0.204 0.000 2.442 256 Y HA 0.617 5.167 4.550 0.000 0.000 0.344 256 Y C 0.228 176.337 175.900 0.348 0.000 0.976 256 Y CA -1.483 56.760 58.100 0.238 0.000 1.040 256 Y CB 2.121 40.673 38.460 0.154 0.000 1.228 256 Y HN 0.308 nan 8.280 nan 0.000 0.451 257 S N 2.344 118.418 115.700 0.623 0.000 2.588 257 S HA 0.789 5.260 4.470 0.000 0.000 0.275 257 S C -1.634 173.225 174.600 0.431 0.000 1.130 257 S CA -0.850 57.700 58.200 0.582 0.000 0.855 257 S CB 1.747 65.189 63.200 0.405 0.000 1.116 257 S HN 0.388 nan 8.310 nan 0.000 0.472 258 I N 1.814 122.546 120.570 0.269 0.000 2.339 258 I HA 0.444 4.615 4.170 0.000 0.000 0.290 258 I C -2.628 173.543 176.117 0.090 0.000 0.994 258 I CA -2.594 58.727 61.300 0.035 0.000 1.191 258 I CB 0.763 38.577 38.000 -0.310 0.000 1.343 258 I HN 0.433 nan 8.210 nan 0.000 0.458 259 P HA 0.060 nan 4.420 nan 0.000 0.262 259 P C 0.542 177.891 177.300 0.082 0.000 1.182 259 P CA 0.090 63.238 63.100 0.081 0.000 0.761 259 P CB 0.611 32.353 31.700 0.070 0.000 0.795 260 Q N 2.225 122.073 119.800 0.081 0.000 2.197 260 Q HA -0.267 4.074 4.340 0.000 0.000 0.211 260 Q C 1.562 177.633 176.000 0.118 0.000 0.993 260 Q CA 2.028 57.887 55.803 0.093 0.000 0.883 260 Q CB -0.519 28.265 28.738 0.078 0.000 0.916 260 Q HN 0.544 nan 8.270 nan 0.000 0.418 261 E N 0.152 120.414 120.200 0.103 0.000 2.130 261 E HA -0.168 4.182 4.350 0.000 0.000 0.196 261 E C 0.701 177.403 176.600 0.170 0.000 0.998 261 E CA 1.480 57.952 56.400 0.121 0.000 0.806 261 E CB -0.037 29.709 29.700 0.075 0.000 0.738 261 E HN 0.370 nan 8.360 nan 0.000 0.459 262 D N -0.825 119.661 120.400 0.142 0.000 2.368 262 D HA 0.029 4.669 4.640 0.000 0.000 0.218 262 D C 1.253 177.666 176.300 0.188 0.000 1.112 262 D CA 0.035 54.126 54.000 0.152 0.000 0.834 262 D CB 0.039 40.895 40.800 0.092 0.000 0.953 262 D HN 0.254 nan 8.370 nan 0.000 0.505 263 R N -0.252 120.356 120.500 0.181 0.000 2.189 263 R HA -0.032 4.308 4.340 0.000 0.000 0.223 263 R C 1.122 177.492 176.300 0.116 0.000 1.092 263 R CA 0.838 57.036 56.100 0.162 0.000 0.989 263 R CB -0.568 29.801 30.300 0.115 0.000 0.876 263 R HN 0.088 nan 8.270 nan 0.000 0.457 264 F N 1.695 121.765 119.950 0.199 0.000 2.219 264 F HA 0.147 4.674 4.527 0.000 0.000 0.294 264 F C 2.330 178.244 175.800 0.191 0.000 1.086 264 F CA 0.950 59.060 58.000 0.184 0.000 1.330 264 F CB -0.016 39.045 39.000 0.102 0.000 1.047 264 F HN -0.138 nan 8.300 nan 0.000 0.495 265 K N -0.125 120.468 120.400 0.322 0.000 2.009 265 K HA -0.220 4.100 4.320 0.000 0.000 0.210 265 K C 2.047 178.760 176.600 0.189 0.000 1.049 265 K CA 1.915 58.328 56.287 0.210 0.000 0.929 265 K CB -0.762 31.825 32.500 0.144 0.000 0.714 265 K HN 0.184 nan 8.250 nan 0.000 0.440 266 F N 1.103 121.062 119.950 0.015 0.000 2.043 266 F HA -0.326 4.201 4.527 0.000 0.000 0.297 266 F C 2.368 178.143 175.800 -0.041 0.000 1.121 266 F CA 1.656 59.594 58.000 -0.103 0.000 1.199 266 F CB -0.755 38.099 39.000 -0.244 0.000 0.968 266 F HN 0.058 nan 8.300 nan 0.000 0.478 267 Y N 1.071 121.325 120.300 -0.077 0.000 2.207 267 Y HA -0.245 4.306 4.550 0.000 0.000 0.287 267 Y C 2.528 178.385 175.900 -0.070 0.000 1.156 267 Y CA 2.159 60.166 58.100 -0.155 0.000 1.182 267 Y CB -0.366 38.093 38.460 -0.002 0.000 0.979 267 Y HN -0.036 nan 8.280 nan 0.000 0.521 268 K N 0.112 120.571 120.400 0.098 0.000 2.025 268 K HA -0.194 4.126 4.320 0.000 0.000 0.207 268 K C 2.160 178.707 176.600 -0.087 0.000 1.049 268 K CA 1.610 57.917 56.287 0.034 0.000 0.933 268 K CB -1.009 31.575 32.500 0.140 0.000 0.714 268 K HN 0.456 nan 8.250 nan 0.000 0.438 269 F N 1.632 121.457 119.950 -0.208 0.000 2.095 269 F HA -0.209 4.318 4.527 0.001 0.000 0.298 269 F C 1.911 177.508 175.800 -0.339 0.000 1.104 269 F CA 1.509 59.357 58.000 -0.253 0.000 1.232 269 F CB -0.123 38.724 39.000 -0.254 0.000 0.987 269 F HN -0.064 nan 8.300 nan 0.000 0.475 270 M N -0.014 119.385 119.600 -0.334 0.000 2.632 270 M HA -0.133 4.347 4.480 0.000 0.000 0.256 270 M C 1.679 177.800 176.300 -0.299 0.000 1.080 270 M CA 1.145 56.212 55.300 -0.389 0.000 1.084 270 M CB -0.946 31.326 32.600 -0.548 0.000 1.439 270 M HN 0.444 nan 8.290 nan 0.000 0.509 271 Q N -0.151 119.431 119.800 -0.364 0.000 2.226 271 Q HA -0.085 4.256 4.340 0.000 0.000 0.199 271 Q C 1.713 177.493 176.000 -0.366 0.000 0.945 271 Q CA 0.653 56.240 55.803 -0.360 0.000 0.861 271 Q CB 0.233 28.781 28.738 -0.317 0.000 0.953 271 Q HN 0.371 nan 8.270 nan 0.000 0.490 272 E N 1.043 121.002 120.200 -0.401 0.000 2.035 272 E HA -0.187 4.163 4.350 0.000 0.000 0.204 272 E C 0.267 176.560 176.600 -0.511 0.000 1.025 272 E CA 1.144 57.289 56.400 -0.425 0.000 0.835 272 E CB 0.036 29.444 29.700 -0.488 0.000 0.764 272 E HN 0.115 nan 8.360 nan 0.000 0.457 273 Q N -0.874 118.481 119.800 -0.741 0.000 2.454 273 Q HA 0.160 4.500 4.340 0.000 0.000 0.247 273 Q C -0.641 174.974 176.000 -0.641 0.000 1.028 273 Q CA 0.176 55.465 55.803 -0.857 0.000 0.910 273 Q CB 0.115 28.149 28.738 -1.175 0.000 1.276 273 Q HN 0.207 nan 8.270 nan 0.000 0.489 274 F N -0.395 119.378 119.950 -0.294 0.000 2.866 274 F HA -0.224 4.303 4.527 0.000 0.000 0.254 274 F C -1.847 173.758 175.800 -0.325 0.000 1.009 274 F CA 0.181 58.027 58.000 -0.256 0.000 0.907 274 F CB -1.432 37.383 39.000 -0.308 0.000 0.859 274 F HN 0.583 nan 8.300 nan 0.000 0.842 275 P HA -0.137 nan 4.420 nan 0.000 0.217 275 P C 1.470 178.662 177.300 -0.181 0.000 1.150 275 P CA 1.775 64.749 63.100 -0.209 0.000 0.832 275 P CB 0.273 31.867 31.700 -0.176 0.000 0.787 276 E N 0.149 120.286 120.200 -0.104 0.000 2.017 276 E HA -0.197 4.154 4.350 0.000 0.000 0.193 276 E C 1.943 178.485 176.600 -0.097 0.000 0.997 276 E CA 1.323 57.679 56.400 -0.074 0.000 0.804 276 E CB -1.039 28.651 29.700 -0.018 0.000 0.757 276 E HN 0.274 nan 8.360 nan 0.000 0.448 277 E N 0.402 120.563 120.200 -0.066 0.000 2.209 277 E HA -0.149 4.202 4.350 0.000 0.000 0.196 277 E C 1.779 178.157 176.600 -0.369 0.000 0.993 277 E CA 1.244 57.609 56.400 -0.058 0.000 0.819 277 E CB -0.281 29.521 29.700 0.171 0.000 0.745 277 E HN 0.328 nan 8.360 nan 0.000 0.477 278 A N 0.768 123.189 122.820 -0.665 0.000 1.970 278 A HA -0.118 4.202 4.320 0.000 0.000 0.216 278 A C 1.608 178.937 177.584 -0.424 0.000 1.170 278 A CA 0.636 52.070 52.037 -1.006 0.000 0.645 278 A CB -0.069 18.363 19.000 -0.948 0.000 0.816 278 A HN -0.048 nan 8.150 nan 0.000 0.447 279 K N 1.449 121.697 120.400 -0.254 0.000 2.006 279 K HA -0.264 4.056 4.320 0.000 0.000 0.233 279 K C 1.731 178.288 176.600 -0.073 0.000 0.974 279 K CA 1.978 58.187 56.287 -0.130 0.000 1.058 279 K CB -1.070 31.377 32.500 -0.087 0.000 0.697 279 K HN 0.740 nan 8.250 nan 0.000 0.518 280 N N 0.849 119.527 118.700 -0.037 0.000 2.120 280 N HA -0.133 4.608 4.740 0.000 0.000 0.188 280 N C 0.870 176.403 175.510 0.039 0.000 1.024 280 N CA 0.911 53.965 53.050 0.006 0.000 0.852 280 N CB -0.957 37.540 38.487 0.016 0.000 1.003 280 N HN 0.193 nan 8.380 nan 0.000 0.424 281 C N 2.370 121.701 119.300 0.051 0.000 2.482 281 C HA 0.343 4.803 4.460 0.000 0.000 0.378 281 C C -1.068 174.057 174.990 0.225 0.000 1.284 281 C CA -1.356 57.747 59.018 0.142 0.000 1.826 281 C CB 0.475 28.335 27.740 0.201 0.000 2.473 281 C HN 0.340 nan 8.230 nan 0.000 0.562 282 P HA 0.010 nan 4.420 nan 0.000 0.219 282 P C 0.224 177.794 177.300 0.449 0.000 1.154 282 P CA 1.267 64.563 63.100 0.328 0.000 0.826 282 P CB 0.122 31.943 31.700 0.202 0.000 0.795 283 E N -0.122 120.283 120.200 0.342 0.000 2.698 283 E HA 0.125 4.475 4.350 0.000 0.000 0.242 283 E C 0.404 177.189 176.600 0.309 0.000 1.243 283 E CA -0.354 56.222 56.400 0.294 0.000 1.483 283 E CB -0.572 29.238 29.700 0.183 0.000 1.495 283 E HN 0.417 nan 8.360 nan 0.000 0.440 284 F N -1.656 118.434 119.950 0.234 0.000 2.512 284 F HA 0.120 4.647 4.527 0.000 0.000 0.296 284 F C 1.512 177.511 175.800 0.331 0.000 1.110 284 F CA 0.065 58.200 58.000 0.226 0.000 1.446 284 F CB -0.217 38.888 39.000 0.175 0.000 1.092 284 F HN 0.028 nan 8.300 nan 0.000 0.554 285 L N 0.691 121.638 121.223 -0.460 0.000 2.362 285 L HA -0.022 4.318 4.340 0.000 0.000 0.219 285 L C 2.166 179.123 176.870 0.145 0.000 1.134 285 L CA 0.971 55.738 54.840 -0.121 0.000 0.807 285 L CB -0.479 41.504 42.059 -0.128 0.000 0.927 285 L HN 0.194 nan 8.230 nan 0.000 0.447 286 R N -1.855 118.726 120.500 0.136 0.000 2.280 286 R HA 0.029 4.369 4.340 0.000 0.000 0.195 286 R C 2.097 178.451 176.300 0.092 0.000 0.935 286 R CA 0.716 56.894 56.100 0.130 0.000 1.033 286 R CB -0.364 30.010 30.300 0.123 0.000 0.964 286 R HN 0.524 nan 8.270 nan 0.000 0.489 287 H N 1.465 120.603 119.070 0.113 0.000 2.355 287 H HA 0.241 4.797 4.556 0.000 0.000 0.312 287 H C 0.879 176.210 175.328 0.004 0.000 1.051 287 H CA 0.488 56.588 56.048 0.086 0.000 1.389 287 H CB 0.170 30.024 29.762 0.152 0.000 1.455 287 H HN -0.057 nan 8.280 nan 0.000 0.575 288 K N -0.025 120.353 120.400 -0.037 0.000 2.240 288 K HA 0.583 4.903 4.320 0.000 0.000 0.237 288 K C -0.413 175.838 176.600 -0.582 0.000 1.027 288 K CA -0.370 55.699 56.287 -0.362 0.000 0.937 288 K CB 1.190 33.340 32.500 -0.584 0.000 1.171 288 K HN 0.349 nan 8.250 nan 0.000 0.479 289 M N 2.328 121.465 119.600 -0.770 0.000 2.043 289 M HA 0.383 4.863 4.480 0.000 0.000 0.322 289 M C -1.330 174.591 176.300 -0.631 0.000 0.962 289 M CA -0.213 54.786 55.300 -0.502 0.000 0.927 289 M CB -0.011 32.436 32.600 -0.254 0.000 1.466 289 M HN 0.368 nan 8.290 nan 0.000 0.412 290 F N 3.090 123.054 119.950 0.025 0.000 2.522 290 F HA 0.735 5.262 4.527 0.000 0.000 0.324 290 F C -0.260 175.727 175.800 0.313 0.000 1.077 290 F CA -0.871 57.161 58.000 0.053 0.000 0.944 290 F CB 1.602 40.533 39.000 -0.114 0.000 1.175 290 F HN 0.363 nan 8.300 nan 0.000 0.468 291 L N 2.525 124.117 121.223 0.614 0.000 2.376 291 L HA 0.807 5.148 4.340 0.000 0.000 0.275 291 L C -0.695 176.690 176.870 0.858 0.000 0.987 291 L CA -0.740 54.502 54.840 0.670 0.000 0.828 291 L CB 1.830 44.163 42.059 0.457 0.000 1.249 291 L HN 0.802 nan 8.230 nan 0.000 0.409 292 A N 1.960 125.355 122.820 0.959 0.000 2.343 292 A HA 0.724 5.044 4.320 0.000 0.000 0.308 292 A C -0.127 177.684 177.584 0.379 0.000 1.092 292 A CA -0.549 51.874 52.037 0.643 0.000 0.751 292 A CB 1.522 20.809 19.000 0.479 0.000 1.203 292 A HN 0.652 nan 8.150 nan 0.000 0.452 293 S N 3.020 118.542 115.700 -0.296 0.000 2.580 293 S HA 0.433 4.903 4.470 0.000 0.000 0.274 293 S C -1.967 172.372 174.600 -0.435 0.000 1.329 293 S CA -0.821 56.794 58.200 -0.976 0.000 1.036 293 S CB 0.864 63.109 63.200 -1.593 0.000 0.919 293 S HN 0.398 nan 8.310 nan 0.000 0.515 294 P HA -0.121 nan 4.420 nan 0.000 0.212 294 P C 1.104 178.301 177.300 -0.172 0.000 1.178 294 P CA 1.317 64.306 63.100 -0.186 0.000 0.915 294 P CB -0.069 31.561 31.700 -0.116 0.000 0.788 295 K N -0.734 119.550 120.400 -0.193 0.000 2.127 295 K HA -0.214 4.106 4.320 0.000 0.000 0.212 295 K C 1.928 178.439 176.600 -0.147 0.000 1.050 295 K CA 1.447 57.651 56.287 -0.139 0.000 0.929 295 K CB -1.566 30.846 32.500 -0.145 0.000 0.715 295 K HN 0.086 nan 8.250 nan 0.000 0.457 296 L N 0.770 121.873 121.223 -0.199 0.000 1.973 296 L HA -0.062 4.278 4.340 0.000 0.000 0.208 296 L C 1.874 178.600 176.870 -0.240 0.000 1.073 296 L CA 1.594 56.329 54.840 -0.175 0.000 0.746 296 L CB -0.931 41.037 42.059 -0.152 0.000 0.891 296 L HN 0.212 nan 8.230 nan 0.000 0.433 297 L N -0.350 120.699 121.223 -0.289 0.000 2.043 297 L HA -0.282 4.058 4.340 0.000 0.000 0.212 297 L C 2.770 179.488 176.870 -0.254 0.000 1.075 297 L CA 1.387 55.997 54.840 -0.384 0.000 0.752 297 L CB -0.815 41.095 42.059 -0.248 0.000 0.891 297 L HN 0.429 nan 8.230 nan 0.000 0.432 298 Q N 0.650 120.361 119.800 -0.149 0.000 2.061 298 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 298 Q C 1.618 177.565 176.000 -0.089 0.000 0.984 298 Q CA 1.906 57.657 55.803 -0.086 0.000 0.846 298 Q CB -0.484 28.226 28.738 -0.046 0.000 0.902 298 Q HN 0.728 nan 8.270 nan 0.000 0.421 299 E N 0.315 120.456 120.200 -0.099 0.000 2.335 299 E HA 0.012 4.362 4.350 0.000 0.000 0.191 299 E C 0.380 176.929 176.600 -0.085 0.000 1.150 299 E CA 0.046 56.403 56.400 -0.072 0.000 1.001 299 E CB -0.100 29.567 29.700 -0.056 0.000 1.127 299 E HN 0.225 nan 8.360 nan 0.000 0.462 300 N N 0.020 118.639 118.700 -0.134 0.000 2.232 300 N HA 0.092 4.832 4.740 0.000 0.000 0.240 300 N C 0.427 175.875 175.510 -0.102 0.000 1.307 300 N CA 0.405 53.375 53.050 -0.133 0.000 0.859 300 N CB 1.595 39.897 38.487 -0.309 0.000 1.260 300 N HN 0.396 nan 8.380 nan 0.000 0.501 301 G N 1.509 110.265 108.800 -0.074 0.000 2.179 301 G HA2 -0.254 3.707 3.960 0.000 0.000 0.260 301 G HA3 -0.254 3.707 3.960 0.000 0.000 0.260 301 G C 0.021 174.899 174.900 -0.036 0.000 0.977 301 G CA -0.085 44.994 45.100 -0.036 0.000 0.641 301 G HN 0.311 nan 8.290 nan 0.000 0.533 302 I N 1.323 121.843 120.570 -0.083 0.000 2.307 302 I HA 0.393 4.563 4.170 0.000 0.000 0.289 302 I C 0.880 176.973 176.117 -0.041 0.000 1.021 302 I CA -0.937 60.325 61.300 -0.062 0.000 1.224 302 I CB 1.041 38.967 38.000 -0.123 0.000 1.376 302 I HN -0.008 nan 8.210 nan 0.000 0.470 303 R N 4.069 124.569 120.500 0.001 0.000 2.537 303 R HA 0.248 4.588 4.340 0.000 0.000 0.280 303 R C -0.602 175.722 176.300 0.040 0.000 1.058 303 R CA 0.122 56.237 56.100 0.025 0.000 1.057 303 R CB 0.751 31.077 30.300 0.042 0.000 0.973 303 R HN 0.627 nan 8.270 nan 0.000 0.438 304 C N 4.781 124.127 119.300 0.077 0.000 2.478 304 C HA 0.375 4.835 4.460 0.000 0.000 0.334 304 C C -0.866 174.254 174.990 0.217 0.000 1.106 304 C CA -1.089 58.020 59.018 0.151 0.000 1.363 304 C CB -0.034 27.789 27.740 0.139 0.000 1.941 304 C HN 0.796 nan 8.230 nan 0.000 0.436 305 N N 3.734 122.585 118.700 0.252 0.000 2.444 305 N HA 0.445 5.185 4.740 0.000 0.000 0.255 305 N C -0.463 175.259 175.510 0.354 0.000 1.255 305 N CA 0.277 53.479 53.050 0.253 0.000 0.933 305 N CB 0.654 39.270 38.487 0.215 0.000 1.143 305 N HN 0.842 nan 8.380 nan 0.000 0.453 306 E N 0.025 120.400 120.200 0.292 0.000 2.347 306 E HA 0.595 4.945 4.350 0.000 0.000 0.285 306 E C -1.111 175.604 176.600 0.193 0.000 0.925 306 E CA -0.629 55.956 56.400 0.308 0.000 0.779 306 E CB 1.691 31.655 29.700 0.441 0.000 1.233 306 E HN 0.443 nan 8.360 nan 0.000 0.414 307 I N 1.564 122.222 120.570 0.146 0.000 3.093 307 I HA 0.417 4.587 4.170 0.000 0.000 0.308 307 I C -1.569 174.616 176.117 0.113 0.000 1.303 307 I CA -1.202 60.166 61.300 0.113 0.000 0.975 307 I CB 2.467 40.506 38.000 0.065 0.000 1.286 307 I HN 0.488 nan 8.210 nan 0.000 0.459 308 V N 4.222 124.193 119.914 0.096 0.000 2.435 308 V HA 0.324 4.445 4.120 0.000 0.000 0.290 308 V C -0.351 175.756 176.094 0.021 0.000 1.030 308 V CA -0.420 61.905 62.300 0.041 0.000 0.881 308 V CB 1.287 33.075 31.823 -0.059 0.000 0.983 308 V HN 0.615 nan 8.190 nan 0.000 0.445 309 H N 4.327 123.341 119.070 -0.093 0.000 2.581 309 H HA 0.487 5.043 4.556 0.000 0.000 0.308 309 H C -0.639 174.561 175.328 -0.214 0.000 1.040 309 H CA -0.723 55.269 56.048 -0.094 0.000 1.231 309 H CB 0.502 30.297 29.762 0.054 0.000 1.396 309 H HN 0.807 nan 8.280 nan 0.000 0.467 310 H N 1.680 120.763 119.070 0.021 0.000 2.517 310 H HA 0.063 4.620 4.556 0.001 0.000 0.346 310 H C 0.091 175.266 175.328 -0.255 0.000 1.222 310 H CA -0.797 55.178 56.048 -0.121 0.000 1.314 310 H CB 0.926 30.669 29.762 -0.033 0.000 1.609 310 H HN 0.667 nan 8.280 nan 0.000 0.571 311 E N 0.904 121.048 120.200 -0.095 0.000 2.415 311 E HA 0.074 4.424 4.350 0.000 0.000 0.262 311 E C 0.524 177.030 176.600 -0.156 0.000 1.038 311 E CA 0.511 56.782 56.400 -0.215 0.000 0.921 311 E CB 0.449 30.107 29.700 -0.070 0.000 0.950 311 E HN 0.931 nan 8.360 nan 0.000 0.438 312 G N 2.734 111.326 108.800 -0.346 0.000 2.176 312 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 312 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 312 G C -0.269 174.686 174.900 0.092 0.000 1.024 312 G CA 0.622 45.716 45.100 -0.009 0.000 0.755 312 G HN 0.582 nan 8.290 nan 0.000 0.507 313 E N -1.440 118.682 120.200 -0.131 0.000 2.343 313 E HA 0.679 5.029 4.350 0.000 0.000 0.270 313 E C -0.970 175.735 176.600 0.176 0.000 0.895 313 E CA -0.953 55.523 56.400 0.126 0.000 0.767 313 E CB 1.479 31.320 29.700 0.234 0.000 1.248 313 E HN 0.087 nan 8.360 nan 0.000 0.440 314 F N 1.483 121.636 119.950 0.338 0.000 2.443 314 F HA 0.442 4.970 4.527 0.000 0.000 0.335 314 F C 0.159 175.892 175.800 -0.112 0.000 1.104 314 F CA -0.828 57.333 58.000 0.269 0.000 1.013 314 F CB 1.142 40.343 39.000 0.334 0.000 1.136 314 F HN 0.102 nan 8.300 nan 0.000 0.470 315 M N 4.658 124.158 119.600 -0.167 0.000 2.364 315 M HA 0.493 4.973 4.480 0.000 0.000 0.334 315 M C -0.787 175.437 176.300 -0.128 0.000 1.107 315 M CA -0.464 54.558 55.300 -0.463 0.000 0.988 315 M CB 1.911 33.730 32.600 -1.302 0.000 1.673 315 M HN 0.442 nan 8.290 nan 0.000 0.441 316 I N 2.321 122.858 120.570 -0.055 0.000 2.418 316 I HA 0.343 4.513 4.170 0.000 0.000 0.287 316 I C 0.424 176.497 176.117 -0.074 0.000 1.008 316 I CA -0.660 60.638 61.300 -0.003 0.000 1.104 316 I CB 2.150 40.179 38.000 0.049 0.000 1.264 316 I HN 0.668 nan 8.210 nan 0.000 0.438 317 T N 2.667 117.120 114.554 -0.170 0.000 2.902 317 T HA 0.612 4.962 4.350 0.000 0.000 0.283 317 T C -0.819 173.704 174.700 -0.295 0.000 1.009 317 T CA -0.345 61.653 62.100 -0.170 0.000 1.051 317 T CB 1.208 69.829 68.868 -0.411 0.000 0.999 317 T HN 0.271 nan 8.240 nan 0.000 0.474 318 Y N 0.988 121.172 120.300 -0.194 0.000 2.549 318 Y HA 0.524 5.074 4.550 0.000 0.000 0.339 318 Y C -2.336 173.291 175.900 -0.456 0.000 1.053 318 Y CA -2.860 55.008 58.100 -0.386 0.000 1.105 318 Y CB 1.175 39.531 38.460 -0.174 0.000 1.258 318 Y HN 0.505 nan 8.280 nan 0.000 0.478 319 P HA -0.077 nan 4.420 nan 0.000 0.261 319 P C -1.070 176.064 177.300 -0.277 0.000 1.173 319 P CA 1.024 63.794 63.100 -0.550 0.000 0.760 319 P CB -0.098 31.293 31.700 -0.515 0.000 0.783 320 Y N 0.024 120.192 120.300 -0.220 0.000 4.490 320 Y HA -0.189 4.362 4.550 0.000 0.000 0.233 320 Y C 1.122 176.908 175.900 -0.189 0.000 1.101 320 Y CA 1.090 59.050 58.100 -0.234 0.000 2.010 320 Y CB -2.392 35.981 38.460 -0.145 0.000 1.622 320 Y HN 0.503 nan 8.280 nan 0.000 0.675 321 G N -0.133 108.626 108.800 -0.069 0.000 2.873 321 G HA2 0.474 4.434 3.960 0.000 0.000 0.340 321 G HA3 0.474 4.434 3.960 0.000 0.000 0.340 321 G C -0.615 174.365 174.900 0.133 0.000 1.171 321 G CA -0.522 44.615 45.100 0.060 0.000 1.113 321 G HN 0.224 nan 8.290 nan 0.000 0.471 322 Y N 3.381 123.758 120.300 0.128 0.000 2.597 322 Y HA 0.201 4.751 4.550 0.000 0.000 0.336 322 Y C 1.400 177.581 175.900 0.468 0.000 1.216 322 Y CA 0.479 58.670 58.100 0.152 0.000 1.463 322 Y CB 0.609 38.968 38.460 -0.167 0.000 1.303 322 Y HN 0.640 nan 8.280 nan 0.000 0.576 323 H N 0.471 119.819 119.070 0.463 0.000 3.016 323 H HA 0.921 5.477 4.556 0.000 0.000 0.362 323 H C -1.457 173.799 175.328 -0.120 0.000 1.233 323 H CA -1.234 54.968 56.048 0.255 0.000 1.124 323 H CB 1.331 31.268 29.762 0.292 0.000 1.850 323 H HN 0.700 nan 8.280 nan 0.000 0.549 324 A N 0.063 122.639 122.820 -0.407 0.000 2.536 324 A HA 0.866 5.187 4.320 0.000 0.000 0.293 324 A C -0.332 176.766 177.584 -0.810 0.000 1.119 324 A CA -0.201 51.458 52.037 -0.631 0.000 0.654 324 A CB 1.355 19.549 19.000 -1.343 0.000 1.291 324 A HN 1.639 nan 8.150 nan 0.000 0.439 325 G N -1.826 106.108 108.800 -1.444 0.000 2.368 325 G HA2 0.653 4.613 3.960 0.000 0.000 0.269 325 G HA3 0.653 4.613 3.960 0.000 0.000 0.269 325 G C -1.055 172.845 174.900 -1.667 0.000 1.291 325 G CA 0.381 44.578 45.100 -1.505 0.000 0.903 325 G HN 2.252 nan 8.290 nan 0.000 0.483 326 F N -1.486 117.639 119.950 -1.375 0.000 2.779 326 F HA 0.747 5.274 4.527 0.000 0.000 0.316 326 F C -0.933 174.464 175.800 -0.672 0.000 1.164 326 F CA -1.572 55.820 58.000 -1.015 0.000 0.924 326 F CB 1.046 39.304 39.000 -1.236 0.000 1.348 326 F HN 0.462 nan 8.300 nan 0.000 0.467 327 N N 0.237 118.739 118.700 -0.330 0.000 2.430 327 N HA 0.204 4.944 4.740 0.000 0.000 0.292 327 N C -0.860 174.645 175.510 -0.008 0.000 1.051 327 N CA -0.510 52.414 53.050 -0.211 0.000 0.917 327 N CB 1.735 40.139 38.487 -0.138 0.000 1.164 327 N HN 0.711 nan 8.380 nan 0.000 0.484 328 Y N 0.776 121.109 120.300 0.055 0.000 2.502 328 Y HA 0.169 4.719 4.550 0.001 0.000 0.295 328 Y C 1.591 177.658 175.900 0.278 0.000 1.193 328 Y CA 0.215 58.463 58.100 0.247 0.000 1.295 328 Y CB 0.190 38.591 38.460 -0.098 0.000 1.059 328 Y HN 0.791 nan 8.280 nan 0.000 0.514 329 G N -1.230 107.781 108.800 0.352 0.000 2.339 329 G HA2 -0.125 3.835 3.960 0.000 0.000 0.275 329 G HA3 -0.125 3.835 3.960 0.000 0.000 0.275 329 G C -1.674 173.397 174.900 0.285 0.000 1.323 329 G CA -1.193 44.138 45.100 0.384 0.000 0.927 329 G HN -0.070 nan 8.290 nan 0.000 0.486 330 Y N 2.793 123.222 120.300 0.214 0.000 2.805 330 Y HA 0.383 4.934 4.550 0.000 0.000 0.331 330 Y C 0.490 176.525 175.900 0.225 0.000 1.241 330 Y CA 0.967 59.205 58.100 0.230 0.000 1.546 330 Y CB 0.030 38.630 38.460 0.234 0.000 1.248 330 Y HN 1.106 nan 8.280 nan 0.000 0.559 331 N N 4.148 122.634 118.700 -0.357 0.000 3.227 331 N HA 0.461 5.201 4.740 0.000 0.000 0.241 331 N C -2.701 172.490 175.510 -0.532 0.000 1.480 331 N CA -0.994 51.783 53.050 -0.455 0.000 0.886 331 N CB 1.103 39.453 38.487 -0.229 0.000 1.406 331 N HN 0.564 nan 8.380 nan 0.000 0.514 332 L N -0.239 120.538 121.223 -0.744 0.000 2.482 332 L HA 0.934 5.275 4.340 0.000 0.000 0.269 332 L C -1.147 175.486 176.870 -0.394 0.000 0.967 332 L CA -0.292 54.173 54.840 -0.625 0.000 0.851 332 L CB 1.123 42.624 42.059 -0.931 0.000 1.242 332 L HN 1.077 nan 8.230 nan 0.000 0.404 333 A N 3.879 126.615 122.820 -0.140 0.000 2.346 333 A HA 0.913 5.233 4.320 0.000 0.000 0.313 333 A C -1.070 176.565 177.584 0.085 0.000 1.140 333 A CA -0.531 51.495 52.037 -0.018 0.000 0.826 333 A CB 1.498 20.537 19.000 0.065 0.000 1.332 333 A HN 0.696 nan 8.150 nan 0.000 0.457 334 E N -0.400 119.892 120.200 0.152 0.000 2.308 334 E HA 0.589 4.939 4.350 0.000 0.000 0.275 334 E C -1.191 175.568 176.600 0.265 0.000 0.890 334 E CA -0.392 56.126 56.400 0.197 0.000 0.754 334 E CB 1.791 31.734 29.700 0.405 0.000 1.207 334 E HN 0.934 nan 8.360 nan 0.000 0.426 335 S N 1.280 117.094 115.700 0.190 0.000 2.570 335 S HA 0.784 5.254 4.470 0.000 0.000 0.270 335 S C -0.967 173.770 174.600 0.228 0.000 1.149 335 S CA -0.599 57.754 58.200 0.254 0.000 0.837 335 S CB 1.468 64.866 63.200 0.331 0.000 1.124 335 S HN 0.667 nan 8.310 nan 0.000 0.465 336 V N -0.889 119.172 119.914 0.245 0.000 3.012 336 V HA 0.667 4.787 4.120 0.000 0.000 0.307 336 V C -0.879 175.388 176.094 0.289 0.000 1.166 336 V CA -1.193 61.252 62.300 0.242 0.000 0.974 336 V CB 1.194 33.113 31.823 0.161 0.000 1.040 336 V HN 0.980 nan 8.190 nan 0.000 0.428 337 N N 1.968 120.810 118.700 0.236 0.000 2.513 337 N HA 0.825 5.566 4.740 0.000 0.000 0.274 337 N C -0.859 174.811 175.510 0.267 0.000 1.189 337 N CA -0.186 52.970 53.050 0.176 0.000 0.975 337 N CB 1.161 39.704 38.487 0.094 0.000 1.157 337 N HN 0.818 nan 8.380 nan 0.000 0.465 338 F N -1.327 118.671 119.950 0.080 0.000 2.773 338 F HA 0.827 5.355 4.527 0.000 0.000 0.314 338 F C -1.648 174.217 175.800 0.108 0.000 1.160 338 F CA -1.311 56.728 58.000 0.064 0.000 0.920 338 F CB 0.743 39.748 39.000 0.009 0.000 1.323 338 F HN 0.435 nan 8.300 nan 0.000 0.457 339 A N 0.975 123.956 122.820 0.268 0.000 2.430 339 A HA 0.823 5.143 4.320 0.000 0.000 0.300 339 A C -1.235 176.453 177.584 0.173 0.000 1.124 339 A CA -0.883 51.254 52.037 0.166 0.000 0.766 339 A CB 1.719 20.806 19.000 0.146 0.000 1.328 339 A HN 0.963 nan 8.150 nan 0.000 0.424 340 L N 0.702 121.950 121.223 0.042 0.000 3.108 340 L HA 0.574 4.915 4.340 0.000 0.000 0.251 340 L C 0.585 177.502 176.870 0.078 0.000 1.315 340 L CA 0.574 55.423 54.840 0.015 0.000 1.048 340 L CB -0.272 41.656 42.059 -0.218 0.000 1.432 340 L HN 1.057 nan 8.230 nan 0.000 0.543 341 E N 0.000 120.260 120.200 0.100 0.000 2.725 341 E HA 0.000 4.350 4.350 0.000 0.000 0.291 341 E CA 0.000 56.437 56.400 0.061 0.000 0.976 341 E CB 0.000 29.736 29.700 0.059 0.000 0.812 341 E HN 0.000 nan 8.360 nan 0.000 0.440