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 1m3u_1_A DATA FIRST_RESID 3 DATA SEQUENCE PTTISLLQKY KQEKKRFATI TAYDYSFAKL FADEGLNVML VGDSLGMTVQ DATA SEQUENCE GHDSTLPVTV ADIAYHTAAV RRGAPNCLLL ADLPFMAYAT PEQAFENAAT DATA SEQUENCE VMRAGANMVK IEGGEWLVET VQMLTERAVP VCGHLGLTPQ SVNIFGGYKV DATA SEQUENCE QGRGDEAGDQ LLSDALALEA AGAQLLVLEC VPVELAKRIT EALAIPVIGI DATA SEQUENCE GAGNVTDGQI LVMHDAFGIT GGHIPKFAKN FLAETGDIRA AVRQYMAEVE DATA SEQUENCE SGVYPGEEHS FH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.274 177.300 -0.044 0.000 1.155 3 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 3 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 4 T N 2.339 116.865 114.554 -0.047 0.000 2.851 4 T HA 0.584 5.063 4.350 0.214 0.000 0.298 4 T C 0.452 175.098 174.700 -0.091 0.000 0.977 4 T CA 0.458 62.511 62.100 -0.078 0.000 1.126 4 T CB 0.538 69.367 68.868 -0.065 0.000 0.916 4 T HN 0.742 nan 8.240 nan 0.000 0.529 5 T N 0.206 114.682 114.554 -0.130 0.000 2.888 5 T HA 0.482 4.960 4.350 0.214 0.000 0.288 5 T C 1.247 175.848 174.700 -0.165 0.000 1.063 5 T CA -0.908 61.120 62.100 -0.121 0.000 1.010 5 T CB 0.953 69.760 68.868 -0.101 0.000 1.214 5 T HN 0.223 nan 8.240 nan 0.000 0.533 6 I N 1.280 121.773 120.570 -0.128 0.000 2.264 6 I HA -0.091 4.207 4.170 0.214 0.000 0.248 6 I C 2.366 178.384 176.117 -0.164 0.000 1.111 6 I CA 1.772 62.992 61.300 -0.134 0.000 1.382 6 I CB -0.822 37.128 38.000 -0.082 0.000 1.060 6 I HN 0.756 nan 8.210 nan 0.000 0.418 7 S N 0.459 116.072 115.700 -0.146 0.000 2.383 7 S HA -0.196 4.402 4.470 0.214 0.000 0.229 7 S C 1.871 176.336 174.600 -0.226 0.000 1.030 7 S CA 1.628 59.739 58.200 -0.147 0.000 1.002 7 S CB -0.703 62.427 63.200 -0.116 0.000 0.829 7 S HN 0.502 nan 8.310 nan 0.000 0.467 8 L N 1.835 122.871 121.223 -0.310 0.000 2.017 8 L HA -0.005 4.463 4.340 0.214 0.000 0.208 8 L C 1.975 178.392 176.870 -0.755 0.000 1.073 8 L CA 1.607 56.127 54.840 -0.534 0.000 0.745 8 L CB -0.593 41.132 42.059 -0.557 0.000 0.894 8 L HN 0.293 nan 8.230 nan 0.000 0.432 9 L N -1.285 119.580 121.223 -0.596 0.000 2.093 9 L HA -0.198 4.271 4.340 0.214 0.000 0.208 9 L C 2.570 179.293 176.870 -0.245 0.000 1.085 9 L CA 1.142 55.626 54.840 -0.593 0.000 0.755 9 L CB -0.634 41.082 42.059 -0.571 0.000 0.904 9 L HN 0.353 nan 8.230 nan 0.000 0.435 10 Q N 0.896 120.589 119.800 -0.178 0.000 2.124 10 Q HA -0.230 4.239 4.340 0.214 0.000 0.202 10 Q C 2.168 178.142 176.000 -0.043 0.000 0.977 10 Q CA 1.722 57.483 55.803 -0.070 0.000 0.850 10 Q CB -0.085 28.613 28.738 -0.067 0.000 0.901 10 Q HN 0.273 nan 8.270 nan 0.000 0.429 11 K N -1.043 119.294 120.400 -0.106 0.000 2.057 11 K HA -0.163 4.285 4.320 0.214 0.000 0.207 11 K C 1.968 178.632 176.600 0.108 0.000 1.049 11 K CA 1.365 57.628 56.287 -0.039 0.000 0.931 11 K CB -0.301 32.136 32.500 -0.106 0.000 0.714 11 K HN 0.417 nan 8.250 nan 0.000 0.440 12 Y N 0.594 120.875 120.300 -0.031 0.000 2.207 12 Y HA -0.275 4.402 4.550 0.212 0.000 0.287 12 Y C 2.516 178.468 175.900 0.087 0.000 1.156 12 Y CA 0.996 59.112 58.100 0.028 0.000 1.182 12 Y CB -0.004 38.469 38.460 0.022 0.000 0.979 12 Y HN 0.169 nan 8.280 nan 0.000 0.521 13 K N 0.667 121.216 120.400 0.249 0.000 2.026 13 K HA -0.256 4.192 4.320 0.214 0.000 0.208 13 K C 2.288 178.955 176.600 0.111 0.000 1.048 13 K CA 1.472 57.865 56.287 0.177 0.000 0.929 13 K CB -0.215 32.370 32.500 0.141 0.000 0.713 13 K HN 0.172 nan 8.250 nan 0.000 0.439 14 Q N 1.095 120.949 119.800 0.089 0.000 2.135 14 Q HA -0.221 4.247 4.340 0.214 0.000 0.204 14 Q C 1.132 177.170 176.000 0.064 0.000 0.981 14 Q CA 1.901 57.740 55.803 0.061 0.000 0.856 14 Q CB 0.013 28.777 28.738 0.044 0.000 0.902 14 Q HN 0.507 nan 8.270 nan 0.000 0.425 15 E N 0.259 120.513 120.200 0.091 0.000 2.482 15 E HA -0.035 4.444 4.350 0.214 0.000 0.196 15 E C -0.171 176.460 176.600 0.052 0.000 1.047 15 E CA -0.019 56.425 56.400 0.073 0.000 0.869 15 E CB 0.118 29.877 29.700 0.098 0.000 0.836 15 E HN 0.261 nan 8.360 nan 0.000 0.520 16 K N 1.000 121.439 120.400 0.065 0.000 3.012 16 K HA -0.228 4.221 4.320 0.214 0.000 0.259 16 K C -0.106 176.505 176.600 0.019 0.000 0.989 16 K CA 0.532 56.845 56.287 0.043 0.000 0.728 16 K CB -1.267 31.246 32.500 0.022 0.000 1.260 16 K HN 0.062 nan 8.250 nan 0.000 0.480 17 K N 1.955 122.371 120.400 0.028 0.000 2.266 17 K HA 0.153 4.602 4.320 0.214 0.000 0.274 17 K C -0.311 176.283 176.600 -0.009 0.000 1.090 17 K CA -0.470 55.778 56.287 -0.065 0.000 0.925 17 K CB 0.510 32.877 32.500 -0.222 0.000 1.225 17 K HN 0.090 nan 8.250 nan 0.000 0.458 18 R N 3.313 123.787 120.500 -0.044 0.000 2.537 18 R HA 0.089 4.558 4.340 0.214 0.000 0.280 18 R C -0.281 175.964 176.300 -0.091 0.000 1.058 18 R CA 0.144 56.187 56.100 -0.095 0.000 1.057 18 R CB 0.198 30.418 30.300 -0.134 0.000 0.973 18 R HN 0.426 nan 8.270 nan 0.000 0.438 19 F N -0.403 119.493 119.950 -0.090 0.000 2.551 19 F HA 0.729 5.382 4.527 0.209 0.000 0.316 19 F C -0.560 175.167 175.800 -0.121 0.000 1.089 19 F CA -1.532 56.407 58.000 -0.102 0.000 0.915 19 F CB 1.262 40.281 39.000 0.033 0.000 1.186 19 F HN 0.437 nan 8.300 nan 0.000 0.456 20 A N 1.928 124.698 122.820 -0.083 0.000 2.310 20 A HA 0.750 5.199 4.320 0.214 0.000 0.299 20 A C -0.005 177.601 177.584 0.036 0.000 1.147 20 A CA 0.174 52.056 52.037 -0.258 0.000 0.818 20 A CB 0.431 18.953 19.000 -0.796 0.000 1.096 20 A HN 1.174 nan 8.150 nan 0.000 0.495 21 T N -0.660 113.953 114.554 0.098 0.000 2.865 21 T HA 0.767 5.246 4.350 0.214 0.000 0.294 21 T C -0.599 174.175 174.700 0.124 0.000 1.119 21 T CA -0.583 61.595 62.100 0.130 0.000 1.007 21 T CB 1.199 70.160 68.868 0.155 0.000 1.225 21 T HN 0.913 nan 8.240 nan 0.000 0.515 22 I N 1.134 121.707 120.570 0.004 0.000 2.918 22 I HA 0.494 4.792 4.170 0.214 0.000 0.301 22 I C -0.227 175.823 176.117 -0.112 0.000 1.312 22 I CA -0.761 60.462 61.300 -0.128 0.000 1.007 22 I CB 2.537 40.291 38.000 -0.411 0.000 1.281 22 I HN 1.133 nan 8.210 nan 0.000 0.440 23 T N 3.159 117.630 114.554 -0.140 0.000 2.904 23 T HA 0.823 5.301 4.350 0.214 0.000 0.290 23 T C -0.353 174.178 174.700 -0.281 0.000 1.018 23 T CA -0.301 61.669 62.100 -0.217 0.000 1.075 23 T CB 1.539 70.292 68.868 -0.191 0.000 0.986 23 T HN 0.847 nan 8.240 nan 0.000 0.523 24 A N 1.745 124.264 122.820 -0.502 0.000 2.547 24 A HA 0.661 5.110 4.320 0.214 0.000 0.297 24 A C -1.016 176.203 177.584 -0.607 0.000 1.056 24 A CA -1.034 50.790 52.037 -0.354 0.000 0.688 24 A CB 0.931 19.987 19.000 0.093 0.000 1.282 24 A HN 0.929 nan 8.150 nan 0.000 0.400 25 Y N 0.257 120.668 120.300 0.184 0.000 2.728 25 Y HA 0.335 4.941 4.550 0.093 0.000 0.256 25 Y C -0.027 176.050 175.900 0.296 0.000 1.112 25 Y CA -0.120 58.087 58.100 0.180 0.000 1.240 25 Y CB 0.772 39.236 38.460 0.007 0.000 1.337 25 Y HN 0.831 nan 8.280 nan 0.000 0.559 26 D N -3.640 116.951 120.400 0.317 0.000 2.639 26 D HA 0.069 4.837 4.640 0.214 0.000 0.271 26 D C 0.318 176.728 176.300 0.184 0.000 1.254 26 D CA -0.939 53.226 54.000 0.274 0.000 0.810 26 D CB 0.349 41.347 40.800 0.330 0.000 1.351 26 D HN -0.101 nan 8.370 nan 0.000 0.427 27 Y N 1.214 121.536 120.300 0.037 0.000 2.128 27 Y HA -0.178 4.499 4.550 0.212 0.000 0.284 27 Y C 1.946 177.810 175.900 -0.060 0.000 1.154 27 Y CA 2.392 60.483 58.100 -0.015 0.000 1.149 27 Y CB -0.226 38.217 38.460 -0.029 0.000 0.976 27 Y HN 0.396 nan 8.280 nan 0.000 0.505 28 S N 0.041 115.742 115.700 0.002 0.000 2.355 28 S HA -0.129 4.469 4.470 0.214 0.000 0.222 28 S C 1.735 176.046 174.600 -0.481 0.000 1.031 28 S CA 1.439 59.501 58.200 -0.230 0.000 0.993 28 S CB -0.690 62.420 63.200 -0.150 0.000 0.859 28 S HN 0.480 nan 8.310 nan 0.000 0.453 29 F N 1.920 121.665 119.950 -0.343 0.000 2.146 29 F HA -0.028 4.635 4.527 0.228 0.000 0.298 29 F C 2.594 177.798 175.800 -0.992 0.000 1.096 29 F CA 0.786 58.354 58.000 -0.720 0.000 1.275 29 F CB -0.616 38.059 39.000 -0.543 0.000 1.008 29 F HN 0.167 nan 8.300 nan 0.000 0.480 30 A N -0.015 122.591 122.820 -0.358 0.000 1.908 30 A HA -0.280 4.168 4.320 0.214 0.000 0.218 30 A C 2.186 179.614 177.584 -0.259 0.000 1.181 30 A CA 2.120 54.028 52.037 -0.216 0.000 0.627 30 A CB -0.773 18.175 19.000 -0.087 0.000 0.818 30 A HN 0.368 nan 8.150 nan 0.000 0.445 31 K N -0.528 119.618 120.400 -0.424 0.000 2.057 31 K HA -0.036 4.413 4.320 0.214 0.000 0.206 31 K C 1.986 178.430 176.600 -0.261 0.000 1.050 31 K CA 1.243 57.298 56.287 -0.387 0.000 0.935 31 K CB -0.296 31.833 32.500 -0.619 0.000 0.715 31 K HN 0.457 nan 8.250 nan 0.000 0.439 32 L N 0.431 121.449 121.223 -0.341 0.000 2.012 32 L HA -0.201 4.268 4.340 0.214 0.000 0.210 32 L C 1.967 178.832 176.870 -0.008 0.000 1.073 32 L CA 1.429 56.128 54.840 -0.236 0.000 0.748 32 L CB -0.305 41.531 42.059 -0.371 0.000 0.891 32 L HN 0.143 nan 8.230 nan 0.000 0.431 33 F N 0.316 120.267 119.950 0.001 0.000 2.102 33 F HA -0.169 4.480 4.527 0.202 0.000 0.298 33 F C 2.707 178.509 175.800 0.003 0.000 1.105 33 F CA 0.843 58.864 58.000 0.035 0.000 1.239 33 F CB -1.712 37.329 39.000 0.070 0.000 0.991 33 F HN 0.177 nan 8.300 nan 0.000 0.474 34 A N 0.139 123.048 122.820 0.149 0.000 1.902 34 A HA -0.196 4.253 4.320 0.214 0.000 0.217 34 A C 1.997 179.602 177.584 0.035 0.000 1.181 34 A CA 2.025 54.101 52.037 0.066 0.000 0.623 34 A CB -0.938 18.067 19.000 0.008 0.000 0.818 34 A HN 0.276 nan 8.150 nan 0.000 0.443 35 D N -0.123 120.281 120.400 0.007 0.000 2.182 35 D HA -0.102 4.667 4.640 0.214 0.000 0.201 35 D C 1.555 177.865 176.300 0.017 0.000 0.986 35 D CA 1.108 55.105 54.000 -0.005 0.000 0.847 35 D CB -0.140 40.639 40.800 -0.035 0.000 0.942 35 D HN 0.443 nan 8.370 nan 0.000 0.467 36 E N -0.645 119.584 120.200 0.048 0.000 2.478 36 E HA 0.156 4.634 4.350 0.214 0.000 0.194 36 E C 1.343 177.968 176.600 0.041 0.000 1.045 36 E CA 0.502 56.931 56.400 0.048 0.000 0.868 36 E CB 0.443 30.190 29.700 0.078 0.000 0.885 36 E HN 0.288 nan 8.360 nan 0.000 0.505 37 G N 1.719 110.547 108.800 0.048 0.000 2.132 37 G HA2 -0.255 3.833 3.960 0.214 0.000 0.228 37 G HA3 -0.255 3.833 3.960 0.214 0.000 0.228 37 G C -0.147 174.778 174.900 0.042 0.000 1.000 37 G CA 0.250 45.372 45.100 0.037 0.000 0.693 37 G HN 0.217 nan 8.290 nan 0.000 0.515 38 L N 0.906 122.168 121.223 0.065 0.000 2.288 38 L HA 0.635 5.103 4.340 0.214 0.000 0.283 38 L C 0.341 177.258 176.870 0.079 0.000 1.072 38 L CA -0.789 54.081 54.840 0.050 0.000 0.862 38 L CB 0.327 42.402 42.059 0.026 0.000 1.245 38 L HN 0.089 nan 8.230 nan 0.000 0.432 39 N N 3.623 122.359 118.700 0.059 0.000 2.200 39 N HA 0.177 5.045 4.740 0.214 0.000 0.224 39 N C -0.967 174.567 175.510 0.040 0.000 1.179 39 N CA 0.139 53.219 53.050 0.051 0.000 0.877 39 N CB 1.257 39.762 38.487 0.030 0.000 1.072 39 N HN 0.319 nan 8.380 nan 0.000 0.519 40 V N 1.898 121.844 119.914 0.053 0.000 2.443 40 V HA 0.487 4.735 4.120 0.214 0.000 0.293 40 V C -0.289 175.840 176.094 0.059 0.000 1.021 40 V CA -0.383 61.948 62.300 0.051 0.000 0.848 40 V CB 1.823 33.691 31.823 0.075 0.000 0.998 40 V HN 0.008 nan 8.190 nan 0.000 0.424 41 M N 5.499 125.132 119.600 0.055 0.000 2.464 41 M HA 0.615 5.224 4.480 0.214 0.000 0.308 41 M C -1.409 174.912 176.300 0.035 0.000 1.127 41 M CA -0.794 54.536 55.300 0.051 0.000 0.913 41 M CB 2.686 35.339 32.600 0.087 0.000 1.689 41 M HN 0.482 nan 8.290 nan 0.000 0.445 42 L N 3.543 124.772 121.223 0.009 0.000 2.298 42 L HA 0.525 4.994 4.340 0.214 0.000 0.284 42 L C -1.063 175.808 176.870 0.000 0.000 1.013 42 L CA -0.432 54.422 54.840 0.023 0.000 0.824 42 L CB 1.590 43.670 42.059 0.035 0.000 1.221 42 L HN 0.518 nan 8.230 nan 0.000 0.418 43 V N 5.988 125.942 119.914 0.067 0.000 2.267 43 V HA 0.526 4.774 4.120 0.214 0.000 0.254 43 V C 1.009 177.240 176.094 0.229 0.000 1.144 43 V CA -0.029 62.362 62.300 0.151 0.000 0.992 43 V CB -0.122 31.813 31.823 0.185 0.000 1.199 43 V HN 0.898 nan 8.190 nan 0.000 0.493 44 G N 2.570 111.562 108.800 0.319 0.000 2.437 44 G HA2 0.412 4.500 3.960 0.214 0.000 0.319 44 G HA3 0.412 4.500 3.960 0.214 0.000 0.319 44 G C 0.615 175.679 174.900 0.274 0.000 1.158 44 G CA -0.293 44.980 45.100 0.287 0.000 0.899 44 G HN 0.708 nan 8.290 nan 0.000 0.502 45 D N -0.439 120.083 120.400 0.204 0.000 2.392 45 D HA -0.164 4.604 4.640 0.214 0.000 0.228 45 D C 2.130 178.488 176.300 0.097 0.000 1.003 45 D CA 1.014 55.104 54.000 0.150 0.000 0.917 45 D CB -0.268 40.633 40.800 0.168 0.000 0.890 45 D HN 0.311 nan 8.370 nan 0.000 0.532 46 S N 0.712 116.483 115.700 0.118 0.000 2.440 46 S HA -0.239 4.359 4.470 0.214 0.000 0.238 46 S C 2.031 176.542 174.600 -0.148 0.000 1.010 46 S CA 1.032 59.261 58.200 0.049 0.000 0.972 46 S CB -0.995 62.291 63.200 0.143 0.000 0.774 46 S HN 0.494 nan 8.310 nan 0.000 0.501 47 L N 1.280 122.312 121.223 -0.318 0.000 2.187 47 L HA 0.254 4.723 4.340 0.214 0.000 0.213 47 L C 2.237 178.919 176.870 -0.314 0.000 1.100 47 L CA 1.597 56.033 54.840 -0.674 0.000 0.765 47 L CB -1.601 39.960 42.059 -0.830 0.000 0.904 47 L HN 0.220 nan 8.230 nan 0.000 0.437 48 G N -0.069 108.669 108.800 -0.102 0.000 2.450 48 G HA2 -0.204 3.884 3.960 0.214 0.000 0.220 48 G HA3 -0.204 3.884 3.960 0.214 0.000 0.220 48 G C 1.377 176.287 174.900 0.017 0.000 1.130 48 G CA 1.459 46.586 45.100 0.046 0.000 0.760 48 G HN 0.513 nan 8.290 nan 0.000 0.557 49 M N 0.122 119.681 119.600 -0.070 0.000 2.553 49 M HA 0.066 4.675 4.480 0.214 0.000 0.255 49 M C 2.926 179.114 176.300 -0.185 0.000 1.181 49 M CA 1.534 56.781 55.300 -0.088 0.000 1.210 49 M CB -0.386 32.176 32.600 -0.063 0.000 1.280 49 M HN 0.239 nan 8.290 nan 0.000 0.495 50 T N -1.354 113.032 114.554 -0.281 0.000 2.904 50 T HA 0.019 4.498 4.350 0.214 0.000 0.267 50 T C 1.639 176.058 174.700 -0.469 0.000 1.059 50 T CA 0.957 62.804 62.100 -0.422 0.000 1.137 50 T CB -0.520 67.996 68.868 -0.587 0.000 0.879 50 T HN 0.129 nan 8.240 nan 0.000 0.467 51 V N 1.166 120.815 119.914 -0.442 0.000 2.521 51 V HA 0.067 4.316 4.120 0.214 0.000 0.239 51 V C 2.736 178.721 176.094 -0.182 0.000 1.053 51 V CA 0.970 63.083 62.300 -0.312 0.000 1.073 51 V CB -0.476 31.109 31.823 -0.396 0.000 0.746 51 V HN 0.374 nan 8.190 nan 0.000 0.476 52 Q N 0.181 119.870 119.800 -0.185 0.000 2.269 52 Q HA 0.182 4.651 4.340 0.214 0.000 0.201 52 Q C 1.658 177.454 176.000 -0.339 0.000 0.946 52 Q CA 0.863 56.542 55.803 -0.206 0.000 0.877 52 Q CB 0.279 28.925 28.738 -0.152 0.000 0.963 52 Q HN 0.756 nan 8.270 nan 0.000 0.472 53 G N 0.927 109.567 108.800 -0.268 0.000 2.143 53 G HA2 -0.216 3.873 3.960 0.214 0.000 0.249 53 G HA3 -0.216 3.873 3.960 0.214 0.000 0.249 53 G C -0.121 174.647 174.900 -0.220 0.000 0.981 53 G CA -0.112 44.853 45.100 -0.225 0.000 0.665 53 G HN 0.329 nan 8.290 nan 0.000 0.528 54 H N 0.567 119.615 119.070 -0.037 0.000 2.671 54 H HA 0.274 4.950 4.556 0.201 0.000 0.372 54 H C 1.240 176.558 175.328 -0.017 0.000 1.227 54 H CA 0.573 56.608 56.048 -0.022 0.000 1.426 54 H CB 0.910 30.662 29.762 -0.017 0.000 1.480 54 H HN 0.394 nan 8.280 nan 0.000 0.611 55 D N -0.855 119.631 120.400 0.144 0.000 2.328 55 D HA -0.005 4.764 4.640 0.214 0.000 0.221 55 D C 0.234 176.603 176.300 0.115 0.000 1.072 55 D CA -0.178 53.878 54.000 0.094 0.000 0.850 55 D CB 0.169 41.014 40.800 0.074 0.000 0.922 55 D HN 0.366 nan 8.370 nan 0.000 0.516 56 S N -1.825 113.939 115.700 0.107 0.000 2.643 56 S HA 0.390 4.988 4.470 0.214 0.000 0.270 56 S C 0.655 175.296 174.600 0.069 0.000 1.166 56 S CA -0.097 58.169 58.200 0.111 0.000 0.815 56 S CB 0.935 64.159 63.200 0.040 0.000 1.139 56 S HN 0.018 nan 8.310 nan 0.000 0.472 57 T N -0.678 113.913 114.554 0.063 0.000 3.100 57 T HA 0.189 4.667 4.350 0.214 0.000 0.253 57 T C 1.556 176.265 174.700 0.015 0.000 1.118 57 T CA 0.367 62.502 62.100 0.059 0.000 1.058 57 T CB -0.596 68.331 68.868 0.099 0.000 0.953 57 T HN 0.369 nan 8.240 nan 0.000 0.515 58 L N 1.698 122.863 121.223 -0.097 0.000 2.079 58 L HA 0.101 4.569 4.340 0.214 0.000 0.210 58 L C -0.440 176.416 176.870 -0.023 0.000 1.081 58 L CA 1.568 56.291 54.840 -0.195 0.000 0.752 58 L CB -1.522 40.194 42.059 -0.571 0.000 0.896 58 L HN 0.236 nan 8.230 nan 0.000 0.433 59 P HA -0.076 nan 4.420 nan 0.000 0.225 59 P C 0.222 177.513 177.300 -0.016 0.000 1.148 59 P CA 0.544 63.547 63.100 -0.160 0.000 0.779 59 P CB 0.011 31.338 31.700 -0.621 0.000 0.780 60 V N 1.031 120.980 119.914 0.058 0.000 2.540 60 V HA 0.050 4.299 4.120 0.214 0.000 0.297 60 V C 1.092 177.264 176.094 0.129 0.000 1.024 60 V CA 0.415 62.783 62.300 0.115 0.000 1.105 60 V CB 0.009 31.910 31.823 0.130 0.000 0.938 60 V HN 0.211 nan 8.190 nan 0.000 0.482 61 T N 1.692 116.319 114.554 0.122 0.000 2.944 61 T HA 0.446 4.924 4.350 0.214 0.000 0.284 61 T C 1.103 175.880 174.700 0.128 0.000 1.010 61 T CA -0.610 61.556 62.100 0.110 0.000 1.025 61 T CB 1.656 70.573 68.868 0.081 0.000 1.079 61 T HN 0.136 nan 8.240 nan 0.000 0.516 62 V N 1.607 121.588 119.914 0.112 0.000 2.324 62 V HA -0.196 4.052 4.120 0.214 0.000 0.250 62 V C 3.132 179.302 176.094 0.126 0.000 1.060 62 V CA 2.530 64.901 62.300 0.119 0.000 1.042 62 V CB -1.664 30.217 31.823 0.098 0.000 0.650 62 V HN 1.081 nan 8.190 nan 0.000 0.450 63 A N -0.182 122.702 122.820 0.106 0.000 1.933 63 A HA -0.257 4.192 4.320 0.214 0.000 0.218 63 A C 1.999 179.672 177.584 0.149 0.000 1.175 63 A CA 2.028 54.129 52.037 0.106 0.000 0.628 63 A CB -0.601 18.438 19.000 0.066 0.000 0.814 63 A HN 0.569 nan 8.150 nan 0.000 0.444 64 D N 0.224 120.723 120.400 0.164 0.000 2.097 64 D HA -0.136 4.633 4.640 0.214 0.000 0.195 64 D C 1.941 178.461 176.300 0.366 0.000 0.989 64 D CA 1.087 55.241 54.000 0.257 0.000 0.827 64 D CB -0.346 40.601 40.800 0.245 0.000 0.966 64 D HN 0.341 nan 8.370 nan 0.000 0.456 65 I N 1.424 122.162 120.570 0.279 0.000 2.163 65 I HA -0.238 4.060 4.170 0.214 0.000 0.243 65 I C 2.500 178.772 176.117 0.257 0.000 1.085 65 I CA 0.871 62.336 61.300 0.276 0.000 1.347 65 I CB -1.238 36.888 38.000 0.210 0.000 1.044 65 I HN -0.103 nan 8.210 nan 0.000 0.408 66 A N -0.017 122.928 122.820 0.209 0.000 1.933 66 A HA -0.275 4.174 4.320 0.214 0.000 0.218 66 A C 2.357 180.048 177.584 0.180 0.000 1.175 66 A CA 1.457 53.596 52.037 0.169 0.000 0.628 66 A CB -1.064 18.019 19.000 0.139 0.000 0.814 66 A HN 0.478 nan 8.150 nan 0.000 0.444 67 Y N 0.371 120.706 120.300 0.058 0.000 2.114 67 Y HA -0.273 4.399 4.550 0.203 0.000 0.284 67 Y C 2.559 178.431 175.900 -0.047 0.000 1.143 67 Y CA 2.306 60.387 58.100 -0.032 0.000 1.135 67 Y CB -0.525 37.863 38.460 -0.120 0.000 0.980 67 Y HN 0.494 nan 8.280 nan 0.000 0.499 68 H N -1.246 117.894 119.070 0.117 0.000 2.423 68 H HA -0.106 4.598 4.556 0.247 0.000 0.297 68 H C 2.147 177.512 175.328 0.061 0.000 1.075 68 H CA 1.762 57.848 56.048 0.063 0.000 1.342 68 H CB -0.567 29.345 29.762 0.250 0.000 1.395 68 H HN 0.371 nan 8.280 nan 0.000 0.530 69 T N 0.900 115.569 114.554 0.191 0.000 2.720 69 T HA -0.123 4.356 4.350 0.214 0.000 0.268 69 T C 2.313 177.056 174.700 0.072 0.000 1.037 69 T CA 1.297 63.475 62.100 0.131 0.000 1.144 69 T CB -0.311 68.634 68.868 0.127 0.000 0.864 69 T HN 0.462 nan 8.240 nan 0.000 0.444 70 A N 1.184 124.023 122.820 0.031 0.000 1.930 70 A HA 0.237 4.685 4.320 0.214 0.000 0.217 70 A C 2.618 180.200 177.584 -0.004 0.000 1.175 70 A CA 1.706 53.748 52.037 0.008 0.000 0.627 70 A CB -1.006 17.988 19.000 -0.010 0.000 0.815 70 A HN 0.498 nan 8.150 nan 0.000 0.443 71 A N -0.455 122.330 122.820 -0.058 0.000 1.877 71 A HA -0.022 4.426 4.320 0.214 0.000 0.216 71 A C 2.221 179.858 177.584 0.087 0.000 1.186 71 A CA 1.825 53.851 52.037 -0.019 0.000 0.620 71 A CB -0.997 17.935 19.000 -0.114 0.000 0.822 71 A HN 0.386 nan 8.150 nan 0.000 0.443 72 V N 0.143 120.107 119.914 0.083 0.000 2.343 72 V HA -0.241 4.007 4.120 0.214 0.000 0.247 72 V C 2.694 178.823 176.094 0.059 0.000 1.051 72 V CA 2.377 64.723 62.300 0.076 0.000 1.036 72 V CB -0.827 31.046 31.823 0.084 0.000 0.654 72 V HN 0.643 nan 8.190 nan 0.000 0.451 73 R N 0.668 121.205 120.500 0.061 0.000 2.096 73 R HA -0.106 4.362 4.340 0.214 0.000 0.235 73 R C 2.323 178.662 176.300 0.064 0.000 1.127 73 R CA 1.566 57.698 56.100 0.052 0.000 0.968 73 R CB -0.521 29.807 30.300 0.047 0.000 0.861 73 R HN 0.459 nan 8.270 nan 0.000 0.440 74 R N -1.099 119.460 120.500 0.099 0.000 2.091 74 R HA -0.045 4.423 4.340 0.214 0.000 0.238 74 R C 2.243 178.679 176.300 0.226 0.000 1.136 74 R CA 1.471 57.670 56.100 0.165 0.000 0.959 74 R CB -0.627 29.784 30.300 0.186 0.000 0.856 74 R HN 0.443 nan 8.270 nan 0.000 0.437 75 G N 0.203 109.078 108.800 0.127 0.000 2.448 75 G HA2 -0.019 4.070 3.960 0.214 0.000 0.218 75 G HA3 -0.019 4.070 3.960 0.214 0.000 0.218 75 G C 0.421 175.220 174.900 -0.169 0.000 1.135 75 G CA 0.566 45.492 45.100 -0.290 0.000 0.784 75 G HN 0.374 nan 8.290 nan 0.000 0.543 76 A N 0.180 122.970 122.820 -0.050 0.000 3.082 76 A HA 0.670 5.118 4.320 0.214 0.000 0.328 76 A C -1.727 175.863 177.584 0.009 0.000 1.089 76 A CA -0.888 51.138 52.037 -0.019 0.000 0.802 76 A CB 1.230 20.233 19.000 0.005 0.000 1.138 76 A HN 0.011 nan 8.150 nan 0.000 0.474 77 P HA -0.083 nan 4.420 nan 0.000 0.222 77 P C 0.698 178.005 177.300 0.012 0.000 1.147 77 P CA 1.204 64.315 63.100 0.019 0.000 0.790 77 P CB 0.299 32.011 31.700 0.020 0.000 0.780 78 N N -1.640 117.065 118.700 0.008 0.000 2.184 78 N HA 0.039 4.907 4.740 0.214 0.000 0.206 78 N C 0.377 175.889 175.510 0.002 0.000 1.151 78 N CA -0.037 53.015 53.050 0.003 0.000 0.878 78 N CB -0.385 38.102 38.487 -0.000 0.000 1.014 78 N HN 0.257 nan 8.380 nan 0.000 0.512 79 C N 0.327 119.634 119.300 0.011 0.000 2.656 79 C HA 0.483 5.072 4.460 0.214 0.000 0.391 79 C C 0.908 175.901 174.990 0.005 0.000 1.300 79 C CA -1.431 57.596 59.018 0.015 0.000 2.302 79 C CB -0.355 27.407 27.740 0.037 0.000 2.655 79 C HN 0.228 nan 8.230 nan 0.000 0.656 80 L N 3.000 124.221 121.223 -0.004 0.000 2.385 80 L HA 0.482 4.951 4.340 0.214 0.000 0.281 80 L C -0.281 176.596 176.870 0.012 0.000 1.106 80 L CA 0.047 54.880 54.840 -0.010 0.000 0.856 80 L CB -0.085 41.950 42.059 -0.039 0.000 1.186 80 L HN 0.846 nan 8.230 nan 0.000 0.453 81 L N 5.853 127.087 121.223 0.018 0.000 2.294 81 L HA 0.451 4.920 4.340 0.214 0.000 0.283 81 L C -1.155 175.737 176.870 0.036 0.000 1.015 81 L CA -0.722 54.138 54.840 0.034 0.000 0.831 81 L CB 1.127 43.210 42.059 0.041 0.000 1.217 81 L HN 0.527 nan 8.230 nan 0.000 0.420 82 L N 4.833 126.081 121.223 0.041 0.000 2.312 82 L HA 0.666 5.135 4.340 0.214 0.000 0.281 82 L C 0.144 177.053 176.870 0.065 0.000 1.070 82 L CA 0.206 55.073 54.840 0.045 0.000 0.805 82 L CB 1.584 43.668 42.059 0.042 0.000 1.174 82 L HN 0.645 nan 8.230 nan 0.000 0.434 83 A N 2.169 125.032 122.820 0.071 0.000 2.355 83 A HA 0.617 5.066 4.320 0.214 0.000 0.317 83 A C -0.896 176.747 177.584 0.098 0.000 1.094 83 A CA -0.745 51.352 52.037 0.099 0.000 0.764 83 A CB 0.639 19.701 19.000 0.104 0.000 1.230 83 A HN 0.598 nan 8.150 nan 0.000 0.448 84 D N 1.388 121.865 120.400 0.129 0.000 2.382 84 D HA 0.304 5.073 4.640 0.214 0.000 0.245 84 D C -0.064 176.315 176.300 0.132 0.000 1.120 84 D CA 0.496 54.575 54.000 0.131 0.000 0.890 84 D CB 0.833 41.739 40.800 0.176 0.000 1.201 84 D HN 0.428 nan 8.370 nan 0.000 0.433 85 L N 4.908 126.193 121.223 0.103 0.000 2.313 85 L HA 0.272 4.741 4.340 0.214 0.000 0.282 85 L C -1.729 175.330 176.870 0.316 0.000 1.092 85 L CA -1.481 53.469 54.840 0.182 0.000 0.831 85 L CB 0.956 43.108 42.059 0.154 0.000 1.159 85 L HN 0.176 nan 8.230 nan 0.000 0.442 86 P HA 0.035 nan 4.420 nan 0.000 0.297 86 P C -0.436 177.051 177.300 0.312 0.000 1.303 86 P CA -0.644 62.630 63.100 0.290 0.000 0.753 86 P CB 0.500 32.331 31.700 0.218 0.000 1.281 87 F N 0.882 120.889 119.950 0.095 0.000 2.623 87 F HA 0.099 4.747 4.527 0.202 0.000 0.383 87 F C 1.317 177.071 175.800 -0.077 0.000 1.077 87 F CA 0.109 58.106 58.000 -0.004 0.000 1.268 87 F CB -0.409 38.579 39.000 -0.020 0.000 1.053 87 F HN 0.323 nan 8.300 nan 0.000 0.571 88 M N 4.385 123.551 119.600 -0.724 0.000 2.612 88 M HA -0.287 4.321 4.480 0.214 0.000 0.194 88 M C 0.498 176.551 176.300 -0.413 0.000 0.530 88 M CA 1.263 56.105 55.300 -0.762 0.000 0.548 88 M CB -1.453 30.513 32.600 -1.056 0.000 2.013 88 M HN 0.779 nan 8.290 nan 0.000 0.711 89 A N -0.709 121.967 122.820 -0.240 0.000 2.308 89 A HA 0.365 4.814 4.320 0.214 0.000 0.217 89 A C 0.556 178.214 177.584 0.122 0.000 1.216 89 A CA 0.780 52.822 52.037 0.009 0.000 0.864 89 A CB -0.306 18.795 19.000 0.168 0.000 0.902 89 A HN 1.101 nan 8.150 nan 0.000 0.499 90 Y N -5.125 115.176 120.300 0.001 0.000 2.720 90 Y HA 0.665 5.336 4.550 0.201 0.000 0.264 90 Y C 1.020 176.970 175.900 0.083 0.000 0.989 90 Y CA -0.388 57.722 58.100 0.018 0.000 1.100 90 Y CB -0.547 37.927 38.460 0.024 0.000 1.196 90 Y HN 0.029 nan 8.280 nan 0.000 0.631 91 A N 0.733 123.503 122.820 -0.084 0.000 2.014 91 A HA 0.157 4.605 4.320 0.214 0.000 0.218 91 A C 1.243 178.836 177.584 0.016 0.000 1.163 91 A CA 1.624 53.614 52.037 -0.078 0.000 0.652 91 A CB -0.435 18.455 19.000 -0.184 0.000 0.808 91 A HN 0.556 nan 8.150 nan 0.000 0.449 92 T N -6.390 108.154 114.554 -0.016 0.000 2.883 92 T HA 0.544 5.022 4.350 0.214 0.000 0.296 92 T C -2.587 172.026 174.700 -0.146 0.000 1.117 92 T CA -1.567 60.508 62.100 -0.040 0.000 1.006 92 T CB 1.820 70.643 68.868 -0.074 0.000 1.191 92 T HN -0.141 nan 8.240 nan 0.000 0.508 93 P HA -0.053 nan 4.420 nan 0.000 0.215 93 P C 1.319 177.884 177.300 -1.225 0.000 1.153 93 P CA 1.152 63.896 63.100 -0.593 0.000 0.853 93 P CB 0.119 31.609 31.700 -0.349 0.000 0.788 94 E N -0.371 119.411 120.200 -0.697 0.000 2.085 94 E HA -0.229 4.249 4.350 0.214 0.000 0.194 94 E C 2.197 178.624 176.600 -0.288 0.000 0.994 94 E CA 1.104 57.229 56.400 -0.459 0.000 0.801 94 E CB -0.383 29.251 29.700 -0.110 0.000 0.743 94 E HN 0.418 nan 8.360 nan 0.000 0.453 95 Q N 0.021 119.697 119.800 -0.207 0.000 2.119 95 Q HA -0.102 4.367 4.340 0.214 0.000 0.201 95 Q C 2.228 178.193 176.000 -0.059 0.000 0.972 95 Q CA 1.082 56.829 55.803 -0.094 0.000 0.847 95 Q CB -0.104 28.591 28.738 -0.072 0.000 0.903 95 Q HN 0.230 nan 8.270 nan 0.000 0.433 96 A N 0.661 123.408 122.820 -0.122 0.000 1.908 96 A HA -0.189 4.259 4.320 0.214 0.000 0.218 96 A C 1.686 179.322 177.584 0.086 0.000 1.181 96 A CA 1.260 53.293 52.037 -0.007 0.000 0.627 96 A CB -0.666 18.309 19.000 -0.042 0.000 0.818 96 A HN 0.277 nan 8.150 nan 0.000 0.445 97 F N 0.001 119.981 119.950 0.051 0.000 2.102 97 F HA -0.097 4.558 4.527 0.213 0.000 0.298 97 F C 2.347 178.169 175.800 0.037 0.000 1.105 97 F CA 1.434 59.455 58.000 0.035 0.000 1.239 97 F CB -1.235 37.782 39.000 0.028 0.000 0.991 97 F HN 0.353 nan 8.300 nan 0.000 0.474 98 E N 0.578 120.901 120.200 0.205 0.000 2.051 98 E HA -0.168 4.310 4.350 0.214 0.000 0.192 98 E C 1.957 178.621 176.600 0.106 0.000 0.991 98 E CA 1.606 58.084 56.400 0.130 0.000 0.799 98 E CB -0.301 29.450 29.700 0.086 0.000 0.748 98 E HN 0.163 nan 8.360 nan 0.000 0.449 99 N N 0.115 118.874 118.700 0.099 0.000 2.216 99 N HA -0.061 4.807 4.740 0.214 0.000 0.183 99 N C 1.610 177.184 175.510 0.106 0.000 1.017 99 N CA 1.278 54.386 53.050 0.098 0.000 0.861 99 N CB -0.507 38.041 38.487 0.101 0.000 0.986 99 N HN 0.280 nan 8.380 nan 0.000 0.428 100 A N 1.191 124.080 122.820 0.116 0.000 1.908 100 A HA -0.033 4.416 4.320 0.214 0.000 0.218 100 A C 2.357 179.996 177.584 0.090 0.000 1.181 100 A CA 2.012 54.110 52.037 0.102 0.000 0.627 100 A CB -0.779 18.290 19.000 0.114 0.000 0.818 100 A HN 0.318 nan 8.150 nan 0.000 0.445 101 A N -1.197 121.681 122.820 0.098 0.000 1.930 101 A HA -0.040 4.409 4.320 0.214 0.000 0.217 101 A C 2.280 179.905 177.584 0.069 0.000 1.175 101 A CA 2.163 54.245 52.037 0.075 0.000 0.627 101 A CB -1.204 17.841 19.000 0.075 0.000 0.815 101 A HN 0.431 nan 8.150 nan 0.000 0.443 102 T N 0.105 114.705 114.554 0.076 0.000 2.684 102 T HA -0.166 4.313 4.350 0.214 0.000 0.267 102 T C 1.993 176.739 174.700 0.077 0.000 1.036 102 T CA 2.239 64.383 62.100 0.074 0.000 1.148 102 T CB -0.726 68.189 68.868 0.078 0.000 0.863 102 T HN 0.661 nan 8.240 nan 0.000 0.436 103 V N -0.593 119.372 119.914 0.084 0.000 2.591 103 V HA 0.027 4.275 4.120 0.214 0.000 0.249 103 V C 2.263 178.401 176.094 0.072 0.000 1.053 103 V CA 1.180 63.533 62.300 0.088 0.000 1.068 103 V CB -0.917 30.966 31.823 0.100 0.000 0.689 103 V HN 0.375 nan 8.190 nan 0.000 0.462 104 M N 0.083 119.720 119.600 0.062 0.000 2.117 104 M HA -0.086 4.522 4.480 0.214 0.000 0.262 104 M C 2.612 178.938 176.300 0.043 0.000 1.065 104 M CA 2.035 57.364 55.300 0.048 0.000 1.114 104 M CB -0.397 32.227 32.600 0.040 0.000 1.361 104 M HN 0.257 nan 8.290 nan 0.000 0.408 105 R N 0.031 120.558 120.500 0.046 0.000 2.120 105 R HA -0.069 4.399 4.340 0.214 0.000 0.234 105 R C 2.104 178.430 176.300 0.044 0.000 1.123 105 R CA 1.358 57.482 56.100 0.041 0.000 0.975 105 R CB -0.430 29.894 30.300 0.041 0.000 0.866 105 R HN 0.353 nan 8.270 nan 0.000 0.446 106 A N -0.274 122.579 122.820 0.054 0.000 2.168 106 A HA 0.122 4.571 4.320 0.214 0.000 0.215 106 A C 1.471 179.086 177.584 0.052 0.000 1.152 106 A CA 1.285 53.356 52.037 0.057 0.000 0.716 106 A CB 0.118 19.163 19.000 0.075 0.000 0.794 106 A HN 0.490 nan 8.150 nan 0.000 0.465 107 G N -2.846 105.983 108.800 0.048 0.000 2.613 107 G HA2 0.276 4.364 3.960 0.214 0.000 0.199 107 G HA3 0.276 4.364 3.960 0.214 0.000 0.199 107 G C 0.370 175.295 174.900 0.043 0.000 0.991 107 G CA 0.014 45.139 45.100 0.043 0.000 0.756 107 G HN 1.254 nan 8.290 nan 0.000 0.515 108 A N 0.181 123.031 122.820 0.049 0.000 2.425 108 A HA 0.641 5.090 4.320 0.214 0.000 0.242 108 A C 0.927 178.529 177.584 0.031 0.000 1.077 108 A CA 0.952 53.017 52.037 0.046 0.000 0.781 108 A CB 0.193 19.227 19.000 0.056 0.000 1.020 108 A HN 0.398 nan 8.150 nan 0.000 0.494 109 N N -0.464 118.250 118.700 0.023 0.000 2.322 109 N HA 0.271 5.140 4.740 0.214 0.000 0.181 109 N C -0.017 175.497 175.510 0.008 0.000 1.088 109 N CA 0.371 53.427 53.050 0.010 0.000 0.885 109 N CB 0.377 38.864 38.487 -0.000 0.000 1.013 109 N HN 0.747 nan 8.380 nan 0.000 0.472 110 M N 0.808 120.417 119.600 0.015 0.000 2.534 110 M HA 0.348 4.957 4.480 0.214 0.000 0.280 110 M C -2.006 174.306 176.300 0.019 0.000 1.217 110 M CA -0.905 54.401 55.300 0.011 0.000 0.893 110 M CB 1.893 34.495 32.600 0.003 0.000 1.730 110 M HN -0.159 nan 8.290 nan 0.000 0.483 111 V N 0.658 120.578 119.914 0.010 0.000 2.667 111 V HA 0.733 4.981 4.120 0.214 0.000 0.308 111 V C -1.159 174.925 176.094 -0.017 0.000 1.048 111 V CA -0.675 61.630 62.300 0.007 0.000 0.928 111 V CB 1.781 33.606 31.823 0.004 0.000 1.004 111 V HN 0.976 nan 8.190 nan 0.000 0.444 112 K N 4.408 124.802 120.400 -0.010 0.000 2.244 112 K HA 0.785 5.233 4.320 0.214 0.000 0.260 112 K C -0.846 175.697 176.600 -0.095 0.000 0.951 112 K CA -0.808 55.470 56.287 -0.015 0.000 0.826 112 K CB 1.595 34.126 32.500 0.052 0.000 1.108 112 K HN 0.973 nan 8.250 nan 0.000 0.433 113 I N -0.046 120.411 120.570 -0.188 0.000 2.647 113 I HA 0.470 4.769 4.170 0.214 0.000 0.295 113 I C -0.962 175.042 176.117 -0.189 0.000 1.078 113 I CA -0.937 60.086 61.300 -0.462 0.000 1.048 113 I CB 2.253 39.690 38.000 -0.937 0.000 1.239 113 I HN 0.550 nan 8.210 nan 0.000 0.421 114 E N 3.616 123.793 120.200 -0.038 0.000 2.197 114 E HA 0.696 5.175 4.350 0.214 0.000 0.281 114 E C 0.010 176.720 176.600 0.183 0.000 0.995 114 E CA -0.527 55.918 56.400 0.074 0.000 0.808 114 E CB 1.812 31.553 29.700 0.068 0.000 1.093 114 E HN 1.049 nan 8.360 nan 0.000 0.394 115 G N 1.156 110.022 108.800 0.110 0.000 2.351 115 G HA2 0.252 4.340 3.960 0.214 0.000 0.353 115 G HA3 0.252 4.340 3.960 0.214 0.000 0.353 115 G C -0.245 174.650 174.900 -0.009 0.000 1.358 115 G CA -0.557 44.645 45.100 0.171 0.000 0.995 115 G HN 0.629 nan 8.290 nan 0.000 0.611 116 G N -1.140 107.691 108.800 0.051 0.000 3.227 116 G HA2 0.513 4.601 3.960 0.214 0.000 0.171 116 G HA3 0.513 4.601 3.960 0.214 0.000 0.171 116 G C 0.907 175.767 174.900 -0.067 0.000 1.463 116 G CA 0.946 46.061 45.100 0.025 0.000 1.016 116 G HN 0.879 nan 8.290 nan 0.000 0.594 117 E N -0.031 120.199 120.200 0.050 0.000 2.160 117 E HA -0.123 4.356 4.350 0.214 0.000 0.195 117 E C 2.096 178.734 176.600 0.063 0.000 0.991 117 E CA 1.520 57.945 56.400 0.041 0.000 0.810 117 E CB -0.188 29.562 29.700 0.083 0.000 0.742 117 E HN 0.623 nan 8.360 nan 0.000 0.466 118 W N 0.422 121.747 121.300 0.041 0.000 2.341 118 W HA -0.183 4.601 4.660 0.206 0.000 0.283 118 W C 0.922 177.469 176.519 0.047 0.000 1.215 118 W CA 0.458 57.825 57.345 0.038 0.000 1.211 118 W CB -0.643 28.837 29.460 0.034 0.000 1.131 118 W HN 0.067 nan 8.180 nan 0.000 0.552 119 L N 0.992 121.833 121.223 -0.637 0.000 2.552 119 L HA -0.103 4.365 4.340 0.214 0.000 0.227 119 L C 2.568 179.286 176.870 -0.252 0.000 1.146 119 L CA -0.062 54.387 54.840 -0.650 0.000 0.858 119 L CB -0.447 41.150 42.059 -0.770 0.000 0.969 119 L HN -0.207 nan 8.230 nan 0.000 0.451 120 V N 0.511 120.348 119.914 -0.128 0.000 2.282 120 V HA -0.367 3.882 4.120 0.214 0.000 0.249 120 V C 2.525 178.605 176.094 -0.024 0.000 1.057 120 V CA 2.377 64.642 62.300 -0.058 0.000 1.032 120 V CB -0.379 31.434 31.823 -0.017 0.000 0.645 120 V HN 0.589 nan 8.190 nan 0.000 0.447 121 E N -0.312 119.892 120.200 0.005 0.000 2.077 121 E HA -0.229 4.249 4.350 0.214 0.000 0.193 121 E C 2.184 178.814 176.600 0.050 0.000 0.989 121 E CA 1.887 58.310 56.400 0.038 0.000 0.800 121 E CB -0.205 29.530 29.700 0.059 0.000 0.746 121 E HN 0.627 nan 8.360 nan 0.000 0.452 122 T N 0.506 115.068 114.554 0.015 0.000 2.684 122 T HA -0.149 4.329 4.350 0.214 0.000 0.267 122 T C 1.914 176.640 174.700 0.043 0.000 1.036 122 T CA 1.529 63.642 62.100 0.021 0.000 1.148 122 T CB -0.235 68.600 68.868 -0.055 0.000 0.863 122 T HN 0.047 nan 8.240 nan 0.000 0.436 123 V N 1.459 121.358 119.914 -0.025 0.000 2.307 123 V HA -0.207 4.042 4.120 0.214 0.000 0.245 123 V C 2.619 178.722 176.094 0.015 0.000 1.045 123 V CA 1.647 63.934 62.300 -0.022 0.000 1.024 123 V CB -0.728 31.058 31.823 -0.062 0.000 0.651 123 V HN 0.512 nan 8.190 nan 0.000 0.449 124 Q N -0.680 119.132 119.800 0.020 0.000 2.061 124 Q HA -0.216 4.253 4.340 0.214 0.000 0.204 124 Q C 2.260 178.285 176.000 0.042 0.000 0.984 124 Q CA 1.884 57.701 55.803 0.024 0.000 0.846 124 Q CB -0.251 28.502 28.738 0.025 0.000 0.902 124 Q HN 0.573 nan 8.270 nan 0.000 0.421 125 M N -0.036 119.623 119.600 0.098 0.000 2.200 125 M HA -0.109 4.499 4.480 0.214 0.000 0.265 125 M C 2.095 178.434 176.300 0.066 0.000 1.066 125 M CA 1.038 56.411 55.300 0.122 0.000 1.127 125 M CB -0.110 32.689 32.600 0.331 0.000 1.379 125 M HN 0.199 nan 8.290 nan 0.000 0.420 126 L N 0.059 121.389 121.223 0.178 0.000 2.012 126 L HA -0.228 4.240 4.340 0.214 0.000 0.210 126 L C 2.856 179.728 176.870 0.004 0.000 1.073 126 L CA 2.003 56.913 54.840 0.116 0.000 0.748 126 L CB -0.971 41.169 42.059 0.134 0.000 0.891 126 L HN 0.471 nan 8.230 nan 0.000 0.431 127 T N -3.677 110.879 114.554 0.002 0.000 2.777 127 T HA -0.246 4.232 4.350 0.214 0.000 0.266 127 T C 1.657 176.335 174.700 -0.037 0.000 1.040 127 T CA 1.282 63.372 62.100 -0.017 0.000 1.141 127 T CB -0.358 68.503 68.868 -0.013 0.000 0.868 127 T HN 0.299 nan 8.240 nan 0.000 0.444 128 E N 1.273 121.447 120.200 -0.045 0.000 2.130 128 E HA -0.124 4.354 4.350 0.214 0.000 0.196 128 E C 1.814 178.354 176.600 -0.100 0.000 0.998 128 E CA 0.911 57.271 56.400 -0.065 0.000 0.806 128 E CB -0.004 29.655 29.700 -0.068 0.000 0.738 128 E HN 0.507 nan 8.360 nan 0.000 0.459 129 R N -1.112 119.302 120.500 -0.143 0.000 2.568 129 R HA 0.312 4.780 4.340 0.214 0.000 0.288 129 R C 0.267 176.504 176.300 -0.104 0.000 1.077 129 R CA 0.498 56.491 56.100 -0.177 0.000 1.102 129 R CB 0.866 30.955 30.300 -0.353 0.000 1.278 129 R HN 0.151 nan 8.270 nan 0.000 0.560 130 A N -0.590 122.190 122.820 -0.067 0.000 3.168 130 A HA -0.141 4.307 4.320 0.214 0.000 0.249 130 A C 0.124 177.694 177.584 -0.024 0.000 1.280 130 A CA 0.561 52.574 52.037 -0.041 0.000 1.128 130 A CB -1.833 17.144 19.000 -0.038 0.000 1.160 130 A HN 0.108 nan 8.150 nan 0.000 0.900 131 V N 1.565 121.468 119.914 -0.018 0.000 2.328 131 V HA 0.455 4.703 4.120 0.214 0.000 0.278 131 V C -2.130 173.963 176.094 -0.003 0.000 1.021 131 V CA -1.394 60.907 62.300 0.001 0.000 0.838 131 V CB 1.235 33.074 31.823 0.027 0.000 0.999 131 V HN 0.329 nan 8.190 nan 0.000 0.447 132 P HA 0.255 nan 4.420 nan 0.000 0.271 132 P C -0.763 176.530 177.300 -0.011 0.000 1.216 132 P CA -0.054 63.039 63.100 -0.011 0.000 0.776 132 P CB 0.903 32.594 31.700 -0.015 0.000 0.881 133 V N 2.878 122.781 119.914 -0.018 0.000 2.540 133 V HA 0.282 4.530 4.120 0.214 0.000 0.302 133 V C -0.128 175.951 176.094 -0.025 0.000 1.035 133 V CA -0.550 61.733 62.300 -0.029 0.000 0.873 133 V CB 2.051 33.848 31.823 -0.043 0.000 0.992 133 V HN 0.699 nan 8.190 nan 0.000 0.428 134 C N 4.725 124.011 119.300 -0.023 0.000 2.295 134 C HA 0.810 5.398 4.460 0.214 0.000 0.331 134 C C 1.078 176.058 174.990 -0.017 0.000 1.280 134 C CA -0.141 58.870 59.018 -0.012 0.000 1.746 134 C CB -0.368 27.373 27.740 0.002 0.000 2.328 134 C HN 1.092 nan 8.230 nan 0.000 0.521 135 G N 3.255 112.051 108.800 -0.008 0.000 2.580 135 G HA2 0.442 4.531 3.960 0.214 0.000 0.278 135 G HA3 0.442 4.531 3.960 0.214 0.000 0.278 135 G C -1.132 173.822 174.900 0.090 0.000 1.212 135 G CA -0.050 45.056 45.100 0.009 0.000 0.939 135 G HN 0.995 nan 8.290 nan 0.000 0.513 136 H N -0.500 118.562 119.070 -0.014 0.000 3.149 136 H HA 0.472 5.137 4.556 0.182 0.000 0.334 136 H C -1.126 174.228 175.328 0.044 0.000 1.000 136 H CA -0.725 55.335 56.048 0.020 0.000 1.415 136 H CB 1.008 30.791 29.762 0.036 0.000 1.819 136 H HN 0.341 nan 8.280 nan 0.000 0.486 137 L N 4.155 125.566 121.223 0.313 0.000 2.309 137 L HA 0.666 5.135 4.340 0.214 0.000 0.261 137 L C 0.816 177.797 176.870 0.186 0.000 1.021 137 L CA -0.006 54.946 54.840 0.188 0.000 0.823 137 L CB 2.094 44.215 42.059 0.103 0.000 1.366 137 L HN 0.986 nan 8.230 nan 0.000 0.423 138 G N 0.473 109.334 108.800 0.101 0.000 2.709 138 G HA2 -0.219 3.869 3.960 0.214 0.000 0.228 138 G HA3 -0.219 3.869 3.960 0.214 0.000 0.228 138 G C -0.790 174.110 174.900 -0.000 0.000 1.215 138 G CA -0.369 44.744 45.100 0.022 0.000 1.003 138 G HN 0.543 nan 8.290 nan 0.000 0.584 139 L N 2.996 124.209 121.223 -0.017 0.000 2.515 139 L HA 0.481 4.950 4.340 0.214 0.000 0.281 139 L C 0.904 177.892 176.870 0.196 0.000 1.131 139 L CA 0.486 55.345 54.840 0.032 0.000 0.905 139 L CB -0.094 41.969 42.059 0.008 0.000 1.246 139 L HN 0.811 nan 8.230 nan 0.000 0.463 140 T N 1.879 116.597 114.554 0.274 0.000 2.832 140 T HA 0.331 4.810 4.350 0.214 0.000 0.313 140 T C -1.920 172.875 174.700 0.157 0.000 1.035 140 T CA -1.900 60.214 62.100 0.024 0.000 0.950 140 T CB 1.249 70.129 68.868 0.021 0.000 0.984 140 T HN 0.346 nan 8.240 nan 0.000 0.486 141 P HA -0.084 nan 4.420 nan 0.000 0.220 141 P C 1.576 178.940 177.300 0.106 0.000 1.148 141 P CA 0.849 64.109 63.100 0.266 0.000 0.803 141 P CB 0.111 32.010 31.700 0.332 0.000 0.782 142 Q N -0.892 118.942 119.800 0.056 0.000 2.181 142 Q HA -0.074 4.395 4.340 0.214 0.000 0.205 142 Q C 1.395 177.304 176.000 -0.150 0.000 0.980 142 Q CA 1.268 57.068 55.803 -0.005 0.000 0.862 142 Q CB -0.482 28.341 28.738 0.142 0.000 0.905 142 Q HN 0.195 nan 8.270 nan 0.000 0.429 143 S N 0.108 115.675 115.700 -0.223 0.000 2.710 143 S HA 0.019 4.618 4.470 0.214 0.000 0.224 143 S C 1.464 175.638 174.600 -0.711 0.000 0.948 143 S CA -0.154 57.727 58.200 -0.533 0.000 0.949 143 S CB 0.333 63.057 63.200 -0.794 0.000 0.778 143 S HN 0.250 nan 8.310 nan 0.000 0.498 144 V N 2.980 122.651 119.914 -0.404 0.000 2.370 144 V HA -0.264 3.984 4.120 0.214 0.000 0.252 144 V C 1.749 177.636 176.094 -0.345 0.000 1.068 144 V CA 1.949 64.006 62.300 -0.405 0.000 1.061 144 V CB -0.413 31.068 31.823 -0.570 0.000 0.656 144 V HN 0.569 nan 8.190 nan 0.000 0.455 145 N N -0.117 118.387 118.700 -0.327 0.000 2.331 145 N HA -0.038 4.830 4.740 0.214 0.000 0.180 145 N C 1.774 177.152 175.510 -0.221 0.000 1.019 145 N CA 1.638 54.545 53.050 -0.239 0.000 0.881 145 N CB -0.110 38.245 38.487 -0.219 0.000 0.972 145 N HN 0.441 nan 8.380 nan 0.000 0.435 146 I N 0.606 120.978 120.570 -0.331 0.000 2.202 146 I HA -0.183 4.115 4.170 0.214 0.000 0.242 146 I C 1.604 177.643 176.117 -0.130 0.000 1.091 146 I CA 1.167 62.294 61.300 -0.290 0.000 1.368 146 I CB -0.769 36.956 38.000 -0.459 0.000 1.058 146 I HN -0.042 nan 8.210 nan 0.000 0.410 147 F N 0.999 120.886 119.950 -0.106 0.000 2.456 147 F HA 0.201 4.852 4.527 0.206 0.000 0.298 147 F C 1.991 177.726 175.800 -0.108 0.000 1.104 147 F CA 0.507 58.446 58.000 -0.101 0.000 1.435 147 F CB -1.221 37.706 39.000 -0.121 0.000 1.078 147 F HN 0.283 nan 8.300 nan 0.000 0.546 148 G N -0.158 108.661 108.800 0.032 0.000 2.147 148 G HA2 0.155 4.243 3.960 0.214 0.000 0.244 148 G HA3 0.155 4.243 3.960 0.214 0.000 0.244 148 G C 0.543 175.418 174.900 -0.041 0.000 1.005 148 G CA 0.186 45.274 45.100 -0.019 0.000 0.713 148 G HN 1.091 nan 8.290 nan 0.000 0.515 149 G N -2.072 106.667 108.800 -0.102 0.000 2.369 149 G HA2 0.429 4.518 3.960 0.214 0.000 0.295 149 G HA3 0.429 4.518 3.960 0.214 0.000 0.295 149 G C -0.799 173.944 174.900 -0.262 0.000 1.298 149 G CA -0.342 44.643 45.100 -0.192 0.000 0.940 149 G HN 0.901 nan 8.290 nan 0.000 0.536 150 Y N 1.628 121.983 120.300 0.090 0.000 2.595 150 Y HA 0.563 5.239 4.550 0.210 0.000 0.347 150 Y C 0.882 176.787 175.900 0.008 0.000 1.025 150 Y CA -0.113 58.035 58.100 0.081 0.000 1.295 150 Y CB 0.864 39.381 38.460 0.096 0.000 1.147 150 Y HN 0.233 nan 8.280 nan 0.000 0.515 151 K N 1.642 122.050 120.400 0.013 0.000 2.371 151 K HA 0.505 4.953 4.320 0.214 0.000 0.251 151 K C -0.849 175.615 176.600 -0.228 0.000 0.934 151 K CA -1.148 55.079 56.287 -0.101 0.000 0.798 151 K CB 2.608 35.037 32.500 -0.118 0.000 1.204 151 K HN 0.171 nan 8.250 nan 0.000 0.427 152 V N 3.851 123.587 119.914 -0.296 0.000 2.644 152 V HA -0.093 4.156 4.120 0.214 0.000 0.305 152 V C 0.276 176.190 176.094 -0.300 0.000 1.053 152 V CA 0.439 62.502 62.300 -0.394 0.000 1.186 152 V CB 0.321 31.844 31.823 -0.499 0.000 0.895 152 V HN 0.632 nan 8.190 nan 0.000 0.490 153 Q N 2.583 122.212 119.800 -0.284 0.000 2.306 153 Q HA 0.559 5.027 4.340 0.214 0.000 0.269 153 Q C 1.146 177.056 176.000 -0.151 0.000 1.053 153 Q CA 0.039 55.693 55.803 -0.248 0.000 0.879 153 Q CB 1.565 30.123 28.738 -0.300 0.000 1.344 153 Q HN 1.040 nan 8.270 nan 0.000 0.464 154 G N 0.832 109.566 108.800 -0.110 0.000 2.162 154 G HA2 -0.303 3.785 3.960 0.214 0.000 0.260 154 G HA3 -0.303 3.785 3.960 0.214 0.000 0.260 154 G C 0.118 174.993 174.900 -0.042 0.000 0.976 154 G CA 0.343 45.407 45.100 -0.060 0.000 0.655 154 G HN 0.395 nan 8.290 nan 0.000 0.533 155 R N 0.381 120.850 120.500 -0.051 0.000 2.543 155 R HA 0.500 4.968 4.340 0.214 0.000 0.277 155 R C 1.033 177.324 176.300 -0.016 0.000 1.074 155 R CA 0.928 57.013 56.100 -0.025 0.000 1.076 155 R CB 0.611 30.894 30.300 -0.028 0.000 0.993 155 R HN 1.542 nan 8.270 nan 0.000 0.459 156 G N 2.372 111.171 108.800 -0.002 0.000 2.733 156 G HA2 -0.213 3.876 3.960 0.214 0.000 0.686 156 G HA3 -0.213 3.876 3.960 0.214 0.000 0.686 156 G C -0.209 174.692 174.900 0.001 0.000 1.373 156 G CA -0.447 44.654 45.100 0.000 0.000 0.838 156 G HN 0.632 nan 8.290 nan 0.000 0.588 157 D N 0.707 121.110 120.400 0.004 0.000 2.123 157 D HA 0.019 4.787 4.640 0.214 0.000 0.200 157 D C 2.346 178.650 176.300 0.007 0.000 0.976 157 D CA 1.708 55.712 54.000 0.006 0.000 0.831 157 D CB -0.085 40.720 40.800 0.007 0.000 0.974 157 D HN 0.640 nan 8.370 nan 0.000 0.469 158 E N 1.005 121.208 120.200 0.006 0.000 2.033 158 E HA -0.176 4.302 4.350 0.214 0.000 0.199 158 E C 2.033 178.638 176.600 0.009 0.000 1.011 158 E CA 1.648 58.053 56.400 0.008 0.000 0.815 158 E CB -0.372 29.332 29.700 0.008 0.000 0.755 158 E HN 0.245 nan 8.360 nan 0.000 0.451 159 A N 0.512 123.334 122.820 0.002 0.000 1.898 159 A HA -0.024 4.425 4.320 0.214 0.000 0.216 159 A C 2.462 180.046 177.584 0.000 0.000 1.181 159 A CA 1.713 53.749 52.037 -0.001 0.000 0.620 159 A CB -1.276 17.712 19.000 -0.019 0.000 0.819 159 A HN 0.345 nan 8.150 nan 0.000 0.442 160 G N 0.031 108.830 108.800 -0.001 0.000 2.459 160 G HA2 -0.287 3.802 3.960 0.214 0.000 0.217 160 G HA3 -0.287 3.802 3.960 0.214 0.000 0.217 160 G C 1.153 176.059 174.900 0.009 0.000 1.183 160 G CA 1.317 46.419 45.100 0.002 0.000 0.776 160 G HN 0.445 nan 8.290 nan 0.000 0.552 161 D N -0.140 120.267 120.400 0.011 0.000 2.117 161 D HA -0.095 4.674 4.640 0.214 0.000 0.197 161 D C 2.472 178.784 176.300 0.019 0.000 0.987 161 D CA 1.269 55.277 54.000 0.014 0.000 0.829 161 D CB -0.322 40.486 40.800 0.014 0.000 0.961 161 D HN 0.312 nan 8.370 nan 0.000 0.460 162 Q N 0.501 120.314 119.800 0.021 0.000 2.061 162 Q HA -0.087 4.381 4.340 0.214 0.000 0.204 162 Q C 2.173 178.194 176.000 0.034 0.000 0.984 162 Q CA 1.111 56.932 55.803 0.030 0.000 0.846 162 Q CB -0.450 28.309 28.738 0.035 0.000 0.902 162 Q HN 0.283 nan 8.270 nan 0.000 0.421 163 L N -0.298 120.942 121.223 0.027 0.000 2.046 163 L HA -0.160 4.308 4.340 0.214 0.000 0.208 163 L C 2.298 179.182 176.870 0.024 0.000 1.077 163 L CA 1.062 55.919 54.840 0.028 0.000 0.747 163 L CB -0.736 41.334 42.059 0.018 0.000 0.896 163 L HN 0.359 nan 8.230 nan 0.000 0.432 164 L N -0.380 120.855 121.223 0.019 0.000 2.042 164 L HA -0.222 4.247 4.340 0.214 0.000 0.210 164 L C 2.771 179.652 176.870 0.018 0.000 1.076 164 L CA 2.060 56.909 54.840 0.016 0.000 0.749 164 L CB -0.693 41.374 42.059 0.014 0.000 0.893 164 L HN 0.131 nan 8.230 nan 0.000 0.432 165 S N -0.926 114.787 115.700 0.021 0.000 2.356 165 S HA -0.208 4.390 4.470 0.214 0.000 0.223 165 S C 1.757 176.371 174.600 0.024 0.000 1.032 165 S CA 1.588 59.802 58.200 0.023 0.000 1.005 165 S CB -0.470 62.746 63.200 0.027 0.000 0.867 165 S HN 0.612 nan 8.310 nan 0.000 0.449 166 D N 1.185 121.603 120.400 0.030 0.000 2.117 166 D HA 0.028 4.797 4.640 0.214 0.000 0.197 166 D C 2.232 178.542 176.300 0.016 0.000 0.987 166 D CA 1.258 55.276 54.000 0.029 0.000 0.829 166 D CB -0.647 40.180 40.800 0.045 0.000 0.961 166 D HN 0.484 nan 8.370 nan 0.000 0.460 167 A N 0.623 123.454 122.820 0.018 0.000 1.877 167 A HA -0.126 4.323 4.320 0.214 0.000 0.216 167 A C 2.387 179.975 177.584 0.008 0.000 1.186 167 A CA 0.965 53.010 52.037 0.013 0.000 0.620 167 A CB -0.818 18.191 19.000 0.015 0.000 0.822 167 A HN 0.215 nan 8.150 nan 0.000 0.443 168 L N -0.894 120.335 121.223 0.010 0.000 2.141 168 L HA -0.151 4.317 4.340 0.214 0.000 0.209 168 L C 3.038 179.910 176.870 0.005 0.000 1.094 168 L CA 0.860 55.705 54.840 0.008 0.000 0.763 168 L CB -0.419 41.646 42.059 0.010 0.000 0.908 168 L HN 0.450 nan 8.230 nan 0.000 0.437 169 A N 0.042 122.865 122.820 0.005 0.000 1.898 169 A HA -0.128 4.320 4.320 0.214 0.000 0.216 169 A C 2.219 179.796 177.584 -0.012 0.000 1.181 169 A CA 1.239 53.276 52.037 0.001 0.000 0.620 169 A CB -0.559 18.445 19.000 0.006 0.000 0.819 169 A HN 0.341 nan 8.150 nan 0.000 0.442 170 L N -0.826 120.386 121.223 -0.018 0.000 2.056 170 L HA -0.174 4.294 4.340 0.214 0.000 0.207 170 L C 2.644 179.501 176.870 -0.021 0.000 1.078 170 L CA 1.711 56.532 54.840 -0.032 0.000 0.749 170 L CB -0.474 41.563 42.059 -0.036 0.000 0.901 170 L HN 0.595 nan 8.230 nan 0.000 0.433 171 E N 0.649 120.843 120.200 -0.010 0.000 2.038 171 E HA -0.269 4.210 4.350 0.214 0.000 0.195 171 E C 2.213 178.809 176.600 -0.006 0.000 1.000 171 E CA 1.354 57.750 56.400 -0.006 0.000 0.803 171 E CB -0.044 29.657 29.700 0.000 0.000 0.750 171 E HN 0.438 nan 8.360 nan 0.000 0.448 172 A N 0.918 123.735 122.820 -0.004 0.000 2.019 172 A HA -0.071 4.377 4.320 0.214 0.000 0.219 172 A C 2.277 179.858 177.584 -0.005 0.000 1.164 172 A CA 1.635 53.670 52.037 -0.002 0.000 0.644 172 A CB -0.565 18.435 19.000 0.001 0.000 0.805 172 A HN 0.412 nan 8.150 nan 0.000 0.449 173 A N -2.122 120.693 122.820 -0.010 0.000 2.119 173 A HA 0.380 4.828 4.320 0.214 0.000 0.217 173 A C 1.811 179.388 177.584 -0.012 0.000 1.153 173 A CA 1.521 53.551 52.037 -0.012 0.000 0.692 173 A CB -0.585 18.401 19.000 -0.023 0.000 0.799 173 A HN 1.776 nan 8.150 nan 0.000 0.458 174 G N -2.632 106.160 108.800 -0.013 0.000 2.205 174 G HA2 0.212 4.301 3.960 0.214 0.000 0.180 174 G HA3 0.212 4.301 3.960 0.214 0.000 0.180 174 G C 0.393 175.283 174.900 -0.017 0.000 1.004 174 G CA 0.025 45.117 45.100 -0.013 0.000 0.670 174 G HN 1.458 nan 8.290 nan 0.000 0.496 175 A N 0.135 122.943 122.820 -0.021 0.000 2.540 175 A HA 0.542 4.991 4.320 0.214 0.000 0.239 175 A C 1.081 178.657 177.584 -0.013 0.000 1.061 175 A CA 1.347 53.371 52.037 -0.021 0.000 0.758 175 A CB 0.231 19.216 19.000 -0.025 0.000 0.991 175 A HN 0.503 nan 8.150 nan 0.000 0.502 176 Q N 0.705 120.498 119.800 -0.012 0.000 2.281 176 Q HA 0.416 4.885 4.340 0.214 0.000 0.215 176 Q C -0.544 175.456 176.000 0.000 0.000 0.867 176 Q CA 0.363 56.160 55.803 -0.010 0.000 0.940 176 Q CB 0.330 29.057 28.738 -0.019 0.000 1.111 176 Q HN 0.735 nan 8.270 nan 0.000 0.513 177 L N 0.218 121.444 121.223 0.006 0.000 2.568 177 L HA 0.533 5.001 4.340 0.214 0.000 0.257 177 L C -1.783 175.097 176.870 0.016 0.000 1.024 177 L CA -1.131 53.724 54.840 0.025 0.000 0.854 177 L CB 2.261 44.340 42.059 0.034 0.000 1.460 177 L HN -0.093 nan 8.230 nan 0.000 0.409 178 L N 1.295 122.531 121.223 0.021 0.000 2.470 178 L HA 0.621 5.089 4.340 0.214 0.000 0.268 178 L C -1.269 175.591 176.870 -0.016 0.000 0.964 178 L CA -0.287 54.558 54.840 0.007 0.000 0.839 178 L CB 2.100 44.165 42.059 0.011 0.000 1.276 178 L HN 0.223 nan 8.230 nan 0.000 0.403 179 V N 5.958 125.839 119.914 -0.054 0.000 2.465 179 V HA 0.412 4.660 4.120 0.214 0.000 0.279 179 V C 0.039 176.076 176.094 -0.097 0.000 1.045 179 V CA -0.354 61.856 62.300 -0.149 0.000 0.938 179 V CB 1.373 32.970 31.823 -0.378 0.000 0.986 179 V HN 0.608 nan 8.190 nan 0.000 0.467 180 L N 4.789 125.961 121.223 -0.085 0.000 2.325 180 L HA 0.586 5.054 4.340 0.214 0.000 0.281 180 L C -0.184 176.647 176.870 -0.065 0.000 1.004 180 L CA -0.250 54.569 54.840 -0.034 0.000 0.823 180 L CB 1.824 43.863 42.059 -0.033 0.000 1.236 180 L HN 0.722 nan 8.230 nan 0.000 0.415 181 E N 3.033 123.225 120.200 -0.013 0.000 2.191 181 E HA 0.269 4.748 4.350 0.214 0.000 0.263 181 E C -0.762 175.786 176.600 -0.087 0.000 0.881 181 E CA -0.501 55.865 56.400 -0.056 0.000 0.757 181 E CB 1.403 31.149 29.700 0.078 0.000 1.147 181 E HN 0.772 nan 8.360 nan 0.000 0.414 182 C N 3.493 122.700 119.300 -0.155 0.000 3.442 182 C HA -0.111 4.478 4.460 0.214 0.000 0.288 182 C C 0.207 175.069 174.990 -0.212 0.000 1.238 182 C CA 0.564 59.454 59.018 -0.213 0.000 2.320 182 C CB -3.300 24.255 27.740 -0.308 0.000 1.459 182 C HN 0.500 nan 8.230 nan 0.000 0.544 183 V N -2.203 117.657 119.914 -0.090 0.000 3.102 183 V HA 0.933 5.181 4.120 0.214 0.000 0.312 183 V C -2.518 173.573 176.094 -0.006 0.000 1.135 183 V CA -2.617 59.639 62.300 -0.073 0.000 1.022 183 V CB 1.820 33.614 31.823 -0.048 0.000 1.056 183 V HN 0.061 nan 8.190 nan 0.000 0.436 184 P HA 0.203 nan 4.420 nan 0.000 0.269 184 P C 1.055 178.343 177.300 -0.019 0.000 1.209 184 P CA 0.035 63.142 63.100 0.012 0.000 0.776 184 P CB 0.805 32.529 31.700 0.041 0.000 0.876 185 V N 2.464 122.322 119.914 -0.093 0.000 2.332 185 V HA -0.251 3.998 4.120 0.214 0.000 0.248 185 V C 2.186 178.282 176.094 0.005 0.000 1.055 185 V CA 2.059 64.316 62.300 -0.072 0.000 1.038 185 V CB -1.132 30.610 31.823 -0.135 0.000 0.651 185 V HN 0.625 nan 8.190 nan 0.000 0.450 186 E N 0.437 120.670 120.200 0.056 0.000 2.153 186 E HA -0.220 4.258 4.350 0.214 0.000 0.194 186 E C 2.129 178.746 176.600 0.028 0.000 0.988 186 E CA 1.080 57.513 56.400 0.054 0.000 0.811 186 E CB -0.702 29.043 29.700 0.075 0.000 0.746 186 E HN 0.516 nan 8.360 nan 0.000 0.466 187 L N 1.400 122.635 121.223 0.020 0.000 2.027 187 L HA 0.047 4.516 4.340 0.214 0.000 0.206 187 L C 2.399 179.269 176.870 0.001 0.000 1.074 187 L CA 2.015 56.860 54.840 0.009 0.000 0.745 187 L CB -0.944 41.117 42.059 0.003 0.000 0.898 187 L HN 0.104 nan 8.230 nan 0.000 0.433 188 A N -0.534 122.281 122.820 -0.007 0.000 1.940 188 A HA -0.293 4.156 4.320 0.214 0.000 0.219 188 A C 2.471 180.048 177.584 -0.012 0.000 1.176 188 A CA 2.125 54.153 52.037 -0.016 0.000 0.631 188 A CB -0.666 18.316 19.000 -0.030 0.000 0.814 188 A HN 0.531 nan 8.150 nan 0.000 0.446 189 K N -0.586 119.810 120.400 -0.006 0.000 2.057 189 K HA -0.124 4.324 4.320 0.214 0.000 0.206 189 K C 2.309 178.910 176.600 0.003 0.000 1.050 189 K CA 1.239 57.525 56.287 -0.002 0.000 0.935 189 K CB -0.182 32.322 32.500 0.006 0.000 0.715 189 K HN 0.435 nan 8.250 nan 0.000 0.439 190 R N 0.336 120.839 120.500 0.006 0.000 2.091 190 R HA -0.092 4.376 4.340 0.214 0.000 0.238 190 R C 2.363 178.667 176.300 0.006 0.000 1.136 190 R CA 1.741 57.846 56.100 0.008 0.000 0.959 190 R CB -0.281 30.024 30.300 0.010 0.000 0.856 190 R HN 0.262 nan 8.270 nan 0.000 0.437 191 I N -0.251 120.321 120.570 0.004 0.000 2.286 191 I HA -0.224 4.074 4.170 0.214 0.000 0.245 191 I C 2.062 178.182 176.117 0.004 0.000 1.104 191 I CA 1.250 62.553 61.300 0.005 0.000 1.397 191 I CB -0.277 37.725 38.000 0.003 0.000 1.072 191 I HN 0.172 nan 8.210 nan 0.000 0.417 192 T N 0.234 114.788 114.554 -0.000 0.000 2.746 192 T HA -0.185 4.293 4.350 0.214 0.000 0.267 192 T C 1.702 176.406 174.700 0.007 0.000 1.039 192 T CA 1.397 63.497 62.100 0.001 0.000 1.142 192 T CB -0.244 68.619 68.868 -0.009 0.000 0.866 192 T HN 0.414 nan 8.240 nan 0.000 0.444 193 E N 0.856 121.060 120.200 0.006 0.000 2.152 193 E HA 0.049 4.528 4.350 0.214 0.000 0.192 193 E C 2.422 179.028 176.600 0.010 0.000 0.983 193 E CA 0.761 57.167 56.400 0.009 0.000 0.818 193 E CB -0.114 29.591 29.700 0.008 0.000 0.758 193 E HN 0.467 nan 8.360 nan 0.000 0.467 194 A N 0.607 123.433 122.820 0.009 0.000 2.016 194 A HA 0.007 4.456 4.320 0.214 0.000 0.217 194 A C 0.890 178.481 177.584 0.011 0.000 1.162 194 A CA 0.453 52.496 52.037 0.010 0.000 0.662 194 A CB 0.087 19.092 19.000 0.009 0.000 0.812 194 A HN 0.029 nan 8.150 nan 0.000 0.450 195 L N -1.421 119.809 121.223 0.012 0.000 2.325 195 L HA 0.568 5.036 4.340 0.214 0.000 0.279 195 L C 1.372 178.252 176.870 0.016 0.000 1.054 195 L CA 0.465 55.313 54.840 0.013 0.000 0.804 195 L CB 1.437 43.505 42.059 0.014 0.000 1.200 195 L HN 0.168 nan 8.230 nan 0.000 0.436 196 A N 4.083 126.912 122.820 0.015 0.000 1.975 196 A HA 0.124 4.573 4.320 0.214 0.000 0.215 196 A C 0.946 178.544 177.584 0.022 0.000 1.170 196 A CA 0.409 52.456 52.037 0.017 0.000 0.656 196 A CB -0.678 18.328 19.000 0.011 0.000 0.821 196 A HN 0.681 nan 8.150 nan 0.000 0.449 197 I N -1.969 118.613 120.570 0.020 0.000 2.779 197 I HA 0.371 4.669 4.170 0.214 0.000 0.285 197 I C -2.796 173.350 176.117 0.048 0.000 1.134 197 I CA -2.200 59.116 61.300 0.026 0.000 1.398 197 I CB 0.256 38.266 38.000 0.017 0.000 1.404 197 I HN -0.107 nan 8.210 nan 0.000 0.587 198 P HA 0.163 nan 4.420 nan 0.000 0.271 198 P C -0.824 176.533 177.300 0.096 0.000 1.216 198 P CA -0.155 63.024 63.100 0.132 0.000 0.771 198 P CB 1.001 32.850 31.700 0.249 0.000 0.864 199 V N 5.564 125.513 119.914 0.059 0.000 2.370 199 V HA 0.342 4.590 4.120 0.214 0.000 0.283 199 V C 0.414 176.487 176.094 -0.036 0.000 1.023 199 V CA -0.402 61.905 62.300 0.012 0.000 0.857 199 V CB 1.030 32.850 31.823 -0.006 0.000 0.985 199 V HN 0.403 nan 8.190 nan 0.000 0.443 200 I N 4.128 124.673 120.570 -0.042 0.000 2.339 200 I HA 0.591 4.890 4.170 0.214 0.000 0.290 200 I C 0.849 176.902 176.117 -0.106 0.000 0.994 200 I CA -0.036 61.205 61.300 -0.098 0.000 1.191 200 I CB 1.617 39.595 38.000 -0.037 0.000 1.343 200 I HN 0.719 nan 8.210 nan 0.000 0.458 201 G N 6.585 115.312 108.800 -0.122 0.000 2.410 201 G HA2 0.732 4.821 3.960 0.214 0.000 0.330 201 G HA3 0.732 4.821 3.960 0.214 0.000 0.330 201 G C -1.134 173.702 174.900 -0.107 0.000 1.142 201 G CA -0.479 44.554 45.100 -0.112 0.000 0.902 201 G HN 0.605 nan 8.290 nan 0.000 0.491 202 I N 0.692 121.176 120.570 -0.144 0.000 2.534 202 I HA 0.500 4.799 4.170 0.214 0.000 0.286 202 I C 0.744 176.643 176.117 -0.364 0.000 1.094 202 I CA 0.143 61.324 61.300 -0.199 0.000 1.055 202 I CB 1.352 39.236 38.000 -0.194 0.000 1.225 202 I HN 1.102 nan 8.210 nan 0.000 0.435 203 G N 4.804 113.418 108.800 -0.309 0.000 2.179 203 G HA2 -0.276 3.812 3.960 0.214 0.000 0.257 203 G HA3 -0.276 3.812 3.960 0.214 0.000 0.257 203 G C 0.509 175.445 174.900 0.059 0.000 1.010 203 G CA 0.509 45.547 45.100 -0.103 0.000 0.736 203 G HN 1.207 nan 8.290 nan 0.000 0.513 204 A N -0.695 122.098 122.820 -0.044 0.000 2.470 204 A HA 0.728 5.177 4.320 0.214 0.000 0.251 204 A C 1.886 179.428 177.584 -0.070 0.000 1.245 204 A CA 1.357 53.371 52.037 -0.039 0.000 0.932 204 A CB 0.023 18.985 19.000 -0.063 0.000 1.037 204 A HN 2.557 nan 8.150 nan 0.000 0.522 205 G N 0.969 109.709 108.800 -0.100 0.000 2.760 205 G HA2 -0.209 3.879 3.960 0.214 0.000 0.246 205 G HA3 -0.209 3.879 3.960 0.214 0.000 0.246 205 G C 0.134 174.956 174.900 -0.129 0.000 1.359 205 G CA 0.033 45.059 45.100 -0.125 0.000 0.861 205 G HN 1.042 nan 8.290 nan 0.000 0.541 206 N N -0.401 118.231 118.700 -0.113 0.000 2.383 206 N HA 0.068 4.936 4.740 0.214 0.000 0.192 206 N C 1.985 177.447 175.510 -0.080 0.000 1.141 206 N CA 1.765 54.752 53.050 -0.105 0.000 0.851 206 N CB 0.001 38.439 38.487 -0.082 0.000 0.976 206 N HN 1.523 nan 8.380 nan 0.000 0.465 207 V N -2.715 117.159 119.914 -0.067 0.000 3.306 207 V HA 0.092 4.340 4.120 0.214 0.000 0.264 207 V C 0.962 177.022 176.094 -0.056 0.000 1.149 207 V CA 0.661 62.932 62.300 -0.048 0.000 1.143 207 V CB -1.524 30.281 31.823 -0.030 0.000 0.767 207 V HN 0.347 nan 8.190 nan 0.000 0.476 208 T N -1.924 112.581 114.554 -0.081 0.000 2.828 208 T HA 0.196 4.674 4.350 0.214 0.000 0.290 208 T C 0.649 175.272 174.700 -0.127 0.000 1.019 208 T CA 0.205 62.249 62.100 -0.094 0.000 1.031 208 T CB 1.016 69.818 68.868 -0.111 0.000 1.001 208 T HN 0.339 nan 8.240 nan 0.000 0.531 209 D N 0.797 121.122 120.400 -0.125 0.000 2.224 209 D HA 0.142 4.911 4.640 0.214 0.000 0.205 209 D C 1.084 177.090 176.300 -0.490 0.000 0.965 209 D CA 1.040 54.958 54.000 -0.137 0.000 0.852 209 D CB -0.075 40.747 40.800 0.037 0.000 0.947 209 D HN 0.796 nan 8.370 nan 0.000 0.494 210 G N -0.680 107.728 108.800 -0.653 0.000 2.727 210 G HA2 0.478 4.567 3.960 0.214 0.000 0.289 210 G HA3 0.478 4.567 3.960 0.214 0.000 0.289 210 G C -1.401 173.226 174.900 -0.455 0.000 1.418 210 G CA -0.484 44.012 45.100 -1.007 0.000 0.818 210 G HN -0.234 nan 8.290 nan 0.000 0.486 211 Q N -0.608 118.991 119.800 -0.335 0.000 2.397 211 Q HA 0.580 5.048 4.340 0.214 0.000 0.275 211 Q C -1.344 174.683 176.000 0.045 0.000 1.090 211 Q CA -0.619 55.136 55.803 -0.080 0.000 0.809 211 Q CB 3.107 31.877 28.738 0.053 0.000 1.362 211 Q HN 0.603 nan 8.270 nan 0.000 0.431 212 I N 1.690 122.309 120.570 0.080 0.000 2.608 212 I HA 0.535 4.834 4.170 0.214 0.000 0.295 212 I C -1.561 174.623 176.117 0.113 0.000 1.049 212 I CA -0.746 60.612 61.300 0.097 0.000 1.063 212 I CB 1.425 39.438 38.000 0.022 0.000 1.248 212 I HN 0.451 nan 8.210 nan 0.000 0.424 213 L N 6.732 127.974 121.223 0.031 0.000 2.393 213 L HA 0.522 4.991 4.340 0.214 0.000 0.260 213 L C -0.980 175.832 176.870 -0.097 0.000 1.002 213 L CA -1.123 53.689 54.840 -0.047 0.000 0.818 213 L CB 2.418 44.318 42.059 -0.264 0.000 1.369 213 L HN 0.233 nan 8.230 nan 0.000 0.412 214 V N 3.025 122.922 119.914 -0.029 0.000 2.455 214 V HA -0.008 4.241 4.120 0.214 0.000 0.273 214 V C 1.197 177.207 176.094 -0.140 0.000 1.045 214 V CA -0.160 62.144 62.300 0.006 0.000 0.976 214 V CB 1.258 33.146 31.823 0.109 0.000 0.993 214 V HN 0.909 nan 8.190 nan 0.000 0.475 215 M N 2.805 122.297 119.600 -0.180 0.000 2.202 215 M HA -0.167 4.442 4.480 0.214 0.000 0.262 215 M C 1.559 177.515 176.300 -0.573 0.000 1.063 215 M CA 2.073 57.095 55.300 -0.463 0.000 1.097 215 M CB -0.796 31.666 32.600 -0.230 0.000 1.382 215 M HN 0.658 nan 8.290 nan 0.000 0.413 216 H N 1.107 120.041 119.070 -0.227 0.000 2.423 216 H HA -0.056 4.627 4.556 0.212 0.000 0.297 216 H C 1.633 176.857 175.328 -0.173 0.000 1.075 216 H CA 1.921 57.876 56.048 -0.156 0.000 1.342 216 H CB -0.313 29.411 29.762 -0.064 0.000 1.395 216 H HN 0.511 nan 8.280 nan 0.000 0.530 217 D N 0.076 120.415 120.400 -0.102 0.000 2.123 217 D HA -0.040 4.729 4.640 0.214 0.000 0.200 217 D C 2.280 178.432 176.300 -0.246 0.000 0.976 217 D CA 1.088 55.002 54.000 -0.143 0.000 0.831 217 D CB -0.320 40.403 40.800 -0.130 0.000 0.974 217 D HN 0.396 nan 8.370 nan 0.000 0.469 218 A N 0.541 123.090 122.820 -0.452 0.000 1.978 218 A HA -0.153 4.295 4.320 0.214 0.000 0.220 218 A C 1.203 178.512 177.584 -0.458 0.000 1.170 218 A CA 1.064 52.760 52.037 -0.568 0.000 0.636 218 A CB -0.612 17.815 19.000 -0.956 0.000 0.810 218 A HN 0.179 nan 8.150 nan 0.000 0.448 219 F N -0.969 118.971 119.950 -0.016 0.000 2.647 219 F HA 0.456 5.116 4.527 0.221 0.000 0.300 219 F C 1.610 177.416 175.800 0.010 0.000 1.106 219 F CA -0.793 57.218 58.000 0.018 0.000 1.313 219 F CB -0.693 38.337 39.000 0.050 0.000 1.007 219 F HN 0.251 nan 8.300 nan 0.000 0.536 220 G N 0.858 109.701 108.800 0.072 0.000 2.203 220 G HA2 -0.344 3.744 3.960 0.214 0.000 0.263 220 G HA3 -0.344 3.744 3.960 0.214 0.000 0.263 220 G C 1.146 176.086 174.900 0.068 0.000 1.012 220 G CA 0.841 45.970 45.100 0.048 0.000 0.749 220 G HN 0.480 nan 8.290 nan 0.000 0.512 221 I N 0.242 120.868 120.570 0.092 0.000 2.233 221 I HA -0.036 4.262 4.170 0.214 0.000 0.243 221 I C 1.925 178.094 176.117 0.086 0.000 1.093 221 I CA 1.242 62.612 61.300 0.117 0.000 1.380 221 I CB -0.447 37.652 38.000 0.165 0.000 1.067 221 I HN 0.191 nan 8.210 nan 0.000 0.413 222 T N 1.784 116.378 114.554 0.067 0.000 2.928 222 T HA 0.217 4.695 4.350 0.214 0.000 0.305 222 T C 0.484 175.178 174.700 -0.010 0.000 1.035 222 T CA 0.007 62.120 62.100 0.022 0.000 1.145 222 T CB 0.654 69.522 68.868 0.000 0.000 0.963 222 T HN 0.419 nan 8.240 nan 0.000 0.545 223 G N 0.972 109.757 108.800 -0.024 0.000 2.569 223 G HA2 0.512 4.601 3.960 0.214 0.000 0.249 223 G HA3 0.512 4.601 3.960 0.214 0.000 0.249 223 G C 0.696 175.547 174.900 -0.081 0.000 1.216 223 G CA 0.103 45.175 45.100 -0.048 0.000 0.845 223 G HN 1.137 nan 8.290 nan 0.000 0.568 224 G N 0.432 109.147 108.800 -0.141 0.000 2.496 224 G HA2 -0.183 3.905 3.960 0.214 0.000 0.243 224 G HA3 -0.183 3.905 3.960 0.214 0.000 0.243 224 G C -0.341 174.369 174.900 -0.317 0.000 1.176 224 G CA -0.128 44.824 45.100 -0.246 0.000 0.940 224 G HN 1.001 nan 8.290 nan 0.000 0.573 225 H N 1.273 120.325 119.070 -0.030 0.000 2.595 225 H HA 0.501 5.184 4.556 0.213 0.000 0.313 225 H C 1.197 176.487 175.328 -0.063 0.000 1.023 225 H CA 0.151 56.175 56.048 -0.040 0.000 1.218 225 H CB 0.392 30.136 29.762 -0.030 0.000 1.403 225 H HN 0.772 nan 8.280 nan 0.000 0.477 226 I N 1.412 121.998 120.570 0.027 0.000 3.112 226 I HA 0.236 4.534 4.170 0.214 0.000 0.284 226 I C -1.986 174.055 176.117 -0.128 0.000 1.227 226 I CA -1.819 59.438 61.300 -0.071 0.000 1.369 226 I CB -0.151 37.787 38.000 -0.103 0.000 1.376 226 I HN 0.190 nan 8.210 nan 0.000 0.608 227 P HA -0.016 nan 4.420 nan 0.000 0.266 227 P C 0.347 177.404 177.300 -0.404 0.000 1.193 227 P CA -0.168 62.675 63.100 -0.428 0.000 0.770 227 P CB 0.545 31.680 31.700 -0.942 0.000 0.836 228 K N 2.456 122.737 120.400 -0.198 0.000 2.127 228 K HA -0.208 4.240 4.320 0.214 0.000 0.208 228 K C 1.398 177.968 176.600 -0.050 0.000 1.047 228 K CA 1.811 58.042 56.287 -0.093 0.000 0.927 228 K CB -0.465 32.019 32.500 -0.027 0.000 0.716 228 K HN 0.549 nan 8.250 nan 0.000 0.450 229 F N -0.622 119.376 119.950 0.079 0.000 2.780 229 F HA 0.393 5.041 4.527 0.202 0.000 0.299 229 F C 0.513 176.386 175.800 0.122 0.000 1.146 229 F CA -0.573 57.474 58.000 0.078 0.000 1.428 229 F CB -0.374 38.681 39.000 0.093 0.000 1.115 229 F HN -0.080 nan 8.300 nan 0.000 0.583 230 A N 1.303 124.001 122.820 -0.204 0.000 2.282 230 A HA 0.654 5.102 4.320 0.214 0.000 0.319 230 A C -0.397 177.106 177.584 -0.134 0.000 1.121 230 A CA -0.764 51.205 52.037 -0.113 0.000 0.836 230 A CB 0.831 19.670 19.000 -0.269 0.000 1.146 230 A HN 0.382 nan 8.150 nan 0.000 0.494 231 K N 0.875 121.092 120.400 -0.305 0.000 2.468 231 K HA 0.283 4.731 4.320 0.214 0.000 0.252 231 K C -1.162 175.126 176.600 -0.520 0.000 0.932 231 K CA -0.649 55.337 56.287 -0.502 0.000 0.794 231 K CB 1.206 33.100 32.500 -1.010 0.000 1.241 231 K HN 0.662 nan 8.250 nan 0.000 0.428 232 N N 4.622 123.106 118.700 -0.359 0.000 2.439 232 N HA 0.104 4.972 4.740 0.214 0.000 0.243 232 N C -0.290 175.076 175.510 -0.240 0.000 1.088 232 N CA -0.188 52.739 53.050 -0.206 0.000 0.940 232 N CB -0.037 38.396 38.487 -0.090 0.000 1.180 232 N HN 0.573 nan 8.380 nan 0.000 0.505 233 F N 2.014 121.924 119.950 -0.066 0.000 2.558 233 F HA 0.010 4.663 4.527 0.210 0.000 0.298 233 F C 1.764 177.615 175.800 0.085 0.000 1.119 233 F CA 0.062 58.062 58.000 0.000 0.000 1.451 233 F CB 0.116 39.115 39.000 -0.001 0.000 1.091 233 F HN 0.431 nan 8.300 nan 0.000 0.563 234 L N 0.582 121.983 121.223 0.297 0.000 2.072 234 L HA 0.005 4.474 4.340 0.214 0.000 0.205 234 L C 2.452 179.390 176.870 0.113 0.000 1.079 234 L CA 1.707 56.675 54.840 0.213 0.000 0.752 234 L CB -1.138 41.065 42.059 0.241 0.000 0.906 234 L HN 0.035 nan 8.230 nan 0.000 0.436 235 A N -0.778 122.089 122.820 0.077 0.000 1.958 235 A HA -0.267 4.181 4.320 0.214 0.000 0.221 235 A C 2.117 179.724 177.584 0.038 0.000 1.178 235 A CA 2.285 54.347 52.037 0.042 0.000 0.642 235 A CB -0.546 18.462 19.000 0.013 0.000 0.816 235 A HN 0.666 nan 8.150 nan 0.000 0.453 236 E N -1.767 118.460 120.200 0.045 0.000 2.498 236 E HA 0.026 4.504 4.350 0.214 0.000 0.203 236 E C 1.213 177.849 176.600 0.060 0.000 1.013 236 E CA 0.690 57.116 56.400 0.043 0.000 0.927 236 E CB 0.333 30.053 29.700 0.034 0.000 1.012 236 E HN 0.806 nan 8.360 nan 0.000 0.482 237 T N -4.303 110.296 114.554 0.075 0.000 3.003 237 T HA 0.345 4.823 4.350 0.214 0.000 0.261 237 T C 1.550 176.278 174.700 0.046 0.000 1.003 237 T CA 0.405 62.547 62.100 0.070 0.000 0.917 237 T CB 0.974 69.903 68.868 0.101 0.000 1.084 237 T HN 0.180 nan 8.240 nan 0.000 0.522 238 G N 2.430 111.255 108.800 0.040 0.000 2.640 238 G HA2 -0.259 3.829 3.960 0.214 0.000 0.226 238 G HA3 -0.259 3.829 3.960 0.214 0.000 0.226 238 G C -0.147 174.759 174.900 0.009 0.000 1.222 238 G CA 0.516 45.630 45.100 0.023 0.000 0.729 238 G HN 1.030 nan 8.290 nan 0.000 0.516 239 D N -0.660 119.740 120.400 -0.001 0.000 2.523 239 D HA 0.688 5.457 4.640 0.214 0.000 0.236 239 D C 1.223 177.482 176.300 -0.069 0.000 1.094 239 D CA -0.681 53.297 54.000 -0.035 0.000 0.942 239 D CB 0.937 41.715 40.800 -0.037 0.000 1.447 239 D HN 0.133 nan 8.370 nan 0.000 0.479 240 I N -0.050 120.428 120.570 -0.153 0.000 2.315 240 I HA -0.152 4.146 4.170 0.214 0.000 0.248 240 I C 2.343 178.343 176.117 -0.195 0.000 1.117 240 I CA 0.646 61.752 61.300 -0.323 0.000 1.404 240 I CB -0.220 37.496 38.000 -0.474 0.000 1.071 240 I HN 0.356 nan 8.210 nan 0.000 0.419 241 R N 0.847 121.285 120.500 -0.104 0.000 2.081 241 R HA -0.126 4.343 4.340 0.214 0.000 0.235 241 R C 2.464 178.767 176.300 0.006 0.000 1.131 241 R CA 1.527 57.610 56.100 -0.028 0.000 0.960 241 R CB -0.516 29.765 30.300 -0.032 0.000 0.856 241 R HN 0.354 nan 8.270 nan 0.000 0.436 242 A N 1.110 123.931 122.820 0.002 0.000 1.972 242 A HA -0.093 4.356 4.320 0.214 0.000 0.219 242 A C 2.339 179.960 177.584 0.063 0.000 1.169 242 A CA 1.603 53.657 52.037 0.028 0.000 0.635 242 A CB -0.595 18.421 19.000 0.027 0.000 0.810 242 A HN 0.403 nan 8.150 nan 0.000 0.446 243 A N -0.581 122.288 122.820 0.081 0.000 1.902 243 A HA 0.011 4.460 4.320 0.214 0.000 0.217 243 A C 2.222 179.897 177.584 0.151 0.000 1.181 243 A CA 1.722 53.872 52.037 0.188 0.000 0.623 243 A CB -0.877 18.287 19.000 0.273 0.000 0.818 243 A HN 0.360 nan 8.150 nan 0.000 0.443 244 V N 0.128 120.131 119.914 0.147 0.000 2.343 244 V HA -0.264 3.984 4.120 0.214 0.000 0.247 244 V C 2.660 178.768 176.094 0.025 0.000 1.051 244 V CA 2.222 64.601 62.300 0.131 0.000 1.036 244 V CB -0.789 31.151 31.823 0.196 0.000 0.654 244 V HN 0.524 nan 8.190 nan 0.000 0.451 245 R N -0.421 120.092 120.500 0.021 0.000 2.096 245 R HA -0.220 4.249 4.340 0.214 0.000 0.235 245 R C 2.376 178.653 176.300 -0.039 0.000 1.127 245 R CA 1.670 57.763 56.100 -0.012 0.000 0.968 245 R CB -0.332 29.972 30.300 0.006 0.000 0.861 245 R HN 0.447 nan 8.270 nan 0.000 0.440 246 Q N 0.160 119.954 119.800 -0.009 0.000 2.084 246 Q HA -0.207 4.262 4.340 0.214 0.000 0.202 246 Q C 1.788 177.710 176.000 -0.130 0.000 0.978 246 Q CA 1.559 57.374 55.803 0.019 0.000 0.844 246 Q CB -0.422 28.421 28.738 0.174 0.000 0.898 246 Q HN 0.364 nan 8.270 nan 0.000 0.426 247 Y N 0.230 120.134 120.300 -0.660 0.000 2.097 247 Y HA -0.258 4.421 4.550 0.215 0.000 0.282 247 Y C 1.874 177.511 175.900 -0.438 0.000 1.152 247 Y CA 2.172 59.608 58.100 -1.106 0.000 1.136 247 Y CB -0.531 37.154 38.460 -1.293 0.000 0.975 247 Y HN 0.168 nan 8.280 nan 0.000 0.498 248 M N -0.052 119.264 119.600 -0.474 0.000 2.082 248 M HA -0.281 4.328 4.480 0.214 0.000 0.258 248 M C 2.459 178.602 176.300 -0.262 0.000 1.069 248 M CA 2.251 57.309 55.300 -0.404 0.000 1.102 248 M CB -0.627 31.846 32.600 -0.213 0.000 1.336 248 M HN 0.418 nan 8.290 nan 0.000 0.404 249 A N -0.188 122.538 122.820 -0.156 0.000 1.873 249 A HA -0.150 4.298 4.320 0.214 0.000 0.215 249 A C 1.951 179.508 177.584 -0.045 0.000 1.186 249 A CA 1.591 53.581 52.037 -0.078 0.000 0.616 249 A CB -0.660 18.322 19.000 -0.030 0.000 0.823 249 A HN 0.531 nan 8.150 nan 0.000 0.442 250 E N -0.290 119.908 120.200 -0.003 0.000 2.204 250 E HA -0.078 4.400 4.350 0.214 0.000 0.194 250 E C 1.932 178.588 176.600 0.094 0.000 0.989 250 E CA 0.967 57.431 56.400 0.106 0.000 0.824 250 E CB -0.163 29.701 29.700 0.275 0.000 0.756 250 E HN 0.419 nan 8.360 nan 0.000 0.477 251 V N 1.327 121.224 119.914 -0.028 0.000 2.270 251 V HA -0.254 3.995 4.120 0.214 0.000 0.245 251 V C 2.327 178.368 176.094 -0.089 0.000 1.043 251 V CA 1.971 64.227 62.300 -0.073 0.000 1.014 251 V CB -0.385 31.271 31.823 -0.278 0.000 0.645 251 V HN 0.258 nan 8.190 nan 0.000 0.447 252 E N 0.628 120.762 120.200 -0.111 0.000 2.110 252 E HA -0.207 4.272 4.350 0.214 0.000 0.193 252 E C 2.232 178.799 176.600 -0.056 0.000 0.988 252 E CA 1.506 57.849 56.400 -0.095 0.000 0.804 252 E CB -0.094 29.540 29.700 -0.109 0.000 0.745 252 E HN 0.735 nan 8.360 nan 0.000 0.458 253 S N -1.263 114.420 115.700 -0.029 0.000 2.489 253 S HA 0.086 4.685 4.470 0.214 0.000 0.228 253 S C 1.634 176.235 174.600 0.002 0.000 0.995 253 S CA 0.665 58.861 58.200 -0.007 0.000 0.934 253 S CB 0.300 63.508 63.200 0.012 0.000 0.771 253 S HN 0.486 nan 8.310 nan 0.000 0.522 254 G N 0.271 109.073 108.800 0.004 0.000 2.159 254 G HA2 -0.279 3.810 3.960 0.214 0.000 0.256 254 G HA3 -0.279 3.810 3.960 0.214 0.000 0.256 254 G C 0.680 175.604 174.900 0.040 0.000 0.977 254 G CA 0.277 45.380 45.100 0.006 0.000 0.652 254 G HN 0.592 nan 8.290 nan 0.000 0.531 255 V N -0.954 119.009 119.914 0.081 0.000 2.626 255 V HA 0.145 4.394 4.120 0.214 0.000 0.252 255 V C 1.053 177.277 176.094 0.217 0.000 1.067 255 V CA 1.958 64.334 62.300 0.127 0.000 1.081 255 V CB -0.219 31.684 31.823 0.133 0.000 0.686 255 V HN 0.556 nan 8.190 nan 0.000 0.468 256 Y N 1.469 121.836 120.300 0.112 0.000 2.376 256 Y HA 0.571 5.246 4.550 0.209 0.000 0.340 256 Y C -2.747 173.210 175.900 0.094 0.000 0.965 256 Y CA -3.452 54.738 58.100 0.149 0.000 1.078 256 Y CB 2.067 40.694 38.460 0.278 0.000 1.193 256 Y HN -0.011 nan 8.280 nan 0.000 0.452 257 P HA 0.260 nan 4.420 nan 0.000 0.275 257 P C -0.154 177.072 177.300 -0.123 0.000 1.228 257 P CA -0.022 62.564 63.100 -0.857 0.000 0.786 257 P CB 1.121 32.387 31.700 -0.723 0.000 0.927 258 G N 1.042 109.967 108.800 0.208 0.000 2.557 258 G HA2 0.104 4.193 3.960 0.214 0.000 0.292 258 G HA3 0.104 4.193 3.960 0.214 0.000 0.292 258 G C 0.833 175.721 174.900 -0.020 0.000 1.237 258 G CA -0.203 44.957 45.100 0.099 0.000 0.978 258 G HN 0.380 nan 8.290 nan 0.000 0.498 259 E N -0.271 119.906 120.200 -0.038 0.000 2.130 259 E HA -0.209 4.269 4.350 0.214 0.000 0.196 259 E C 2.447 178.972 176.600 -0.124 0.000 0.998 259 E CA 1.984 58.359 56.400 -0.042 0.000 0.806 259 E CB -0.101 29.594 29.700 -0.009 0.000 0.738 259 E HN 0.762 nan 8.360 nan 0.000 0.459 260 E N -1.260 118.802 120.200 -0.230 0.000 2.268 260 E HA -0.208 4.270 4.350 0.214 0.000 0.195 260 E C 0.962 177.292 176.600 -0.450 0.000 0.995 260 E CA 1.355 57.544 56.400 -0.352 0.000 0.836 260 E CB -0.394 29.045 29.700 -0.436 0.000 0.763 260 E HN 0.530 nan 8.360 nan 0.000 0.491 261 H N -0.037 118.946 119.070 -0.145 0.000 2.529 261 H HA 0.307 4.993 4.556 0.216 0.000 0.277 261 H C -0.258 174.873 175.328 -0.328 0.000 1.004 261 H CA -0.175 55.766 56.048 -0.179 0.000 1.167 261 H CB 0.772 30.474 29.762 -0.101 0.000 1.445 261 H HN -0.039 nan 8.280 nan 0.000 0.554 262 S N 0.304 115.813 115.700 -0.318 0.000 2.578 262 S HA 0.451 5.049 4.470 0.214 0.000 0.301 262 S C -0.629 173.601 174.600 -0.617 0.000 1.091 262 S CA -0.798 57.154 58.200 -0.414 0.000 1.032 262 S CB 1.218 64.255 63.200 -0.271 0.000 1.064 262 S HN 0.093 nan 8.310 nan 0.000 0.508 263 F N 1.296 121.116 119.950 -0.217 0.000 2.483 263 F HA 0.578 5.231 4.527 0.210 0.000 0.329 263 F C 1.067 176.600 175.800 -0.446 0.000 1.064 263 F CA -0.698 57.186 58.000 -0.193 0.000 0.986 263 F CB 1.178 40.128 39.000 -0.084 0.000 1.218 263 F HN 0.479 nan 8.300 nan 0.000 0.484 264 H N 0.000 119.195 119.070 0.208 0.000 2.539 264 H HA 0.000 4.686 4.556 0.217 0.000 0.296 264 H CA 0.000 56.111 56.048 0.106 0.000 1.023 264 H CB 0.000 29.797 29.762 0.058 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496