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 1yz9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMLEQLEKK LGYTFKDKSL LEKALTHVSY SKKEHYETLE FLGDALVNFF DATA SEQUENCE IVDLLVQYSP NKREGFLSPL KAYLISEEFF NLLAQKLELH KFIRIKRGKI DATA SEQUENCE NETIIGDVFQ ALWAAVYIDS GRDANFTREL FYKLFKEDIL SAIKEGRVKK DATA SEQUENCE DYKTILQEIT QKRWKERPEY RLISVEGPHH KKKFIVEAKI KEYRTLGEGK DATA SEQUENCE SKKEAEQRAA EELIKLLEES 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.004 176.300 -0.493 0.000 1.140 1 M CA 0.000 55.099 55.300 -0.335 0.000 0.988 1 M CB 0.000 32.500 32.600 -0.167 0.000 1.302 2 K N -0.748 119.487 120.400 -0.274 0.000 2.648 2 K HA 0.376 4.698 4.320 0.002 0.000 0.194 2 K C 0.381 177.062 176.600 0.136 0.000 1.721 2 K CA -0.095 56.101 56.287 -0.152 0.000 1.183 2 K CB 0.769 33.214 32.500 -0.092 0.000 1.618 2 K HN 0.123 nan 8.250 nan 0.000 0.595 3 M N 2.651 122.338 119.600 0.144 0.000 2.252 3 M HA 0.109 4.590 4.480 0.002 0.000 0.348 3 M C 1.037 177.467 176.300 0.217 0.000 1.334 3 M CA 0.058 55.447 55.300 0.148 0.000 1.071 3 M CB 0.616 33.272 32.600 0.094 0.000 1.763 3 M HN 0.170 nan 8.290 nan 0.000 0.452 4 L N 1.974 123.253 121.223 0.094 0.000 2.079 4 L HA -0.225 4.116 4.340 0.002 0.000 0.210 4 L C 2.339 179.167 176.870 -0.070 0.000 1.081 4 L CA 1.563 56.382 54.840 -0.035 0.000 0.752 4 L CB -0.607 41.404 42.059 -0.080 0.000 0.896 4 L HN 0.795 nan 8.230 nan 0.000 0.433 5 E N 0.174 120.370 120.200 -0.006 0.000 2.160 5 E HA -0.278 4.073 4.350 0.002 0.000 0.195 5 E C 2.148 178.749 176.600 0.001 0.000 0.991 5 E CA 1.297 57.694 56.400 -0.007 0.000 0.810 5 E CB 0.074 29.781 29.700 0.011 0.000 0.742 5 E HN 0.568 nan 8.360 nan 0.000 0.466 6 Q N -0.164 119.672 119.800 0.061 0.000 2.119 6 Q HA -0.151 4.190 4.340 0.002 0.000 0.201 6 Q C 2.279 178.279 176.000 -0.000 0.000 0.972 6 Q CA 1.053 56.926 55.803 0.117 0.000 0.847 6 Q CB -0.091 28.821 28.738 0.290 0.000 0.903 6 Q HN 0.279 nan 8.270 nan 0.000 0.433 7 L N 1.230 122.249 121.223 -0.340 0.000 2.109 7 L HA -0.108 4.233 4.340 0.002 0.000 0.207 7 L C 1.717 178.425 176.870 -0.270 0.000 1.086 7 L CA 1.765 56.199 54.840 -0.677 0.000 0.760 7 L CB -0.279 40.951 42.059 -1.381 0.000 0.910 7 L HN 0.104 nan 8.230 nan 0.000 0.437 8 E N -0.472 119.630 120.200 -0.162 0.000 2.153 8 E HA -0.257 4.094 4.350 0.002 0.000 0.194 8 E C 2.060 178.651 176.600 -0.016 0.000 0.988 8 E CA 1.094 57.473 56.400 -0.034 0.000 0.811 8 E CB -0.113 29.585 29.700 -0.004 0.000 0.746 8 E HN 0.454 nan 8.360 nan 0.000 0.466 9 K N 1.264 121.651 120.400 -0.023 0.000 2.057 9 K HA -0.170 4.152 4.320 0.002 0.000 0.206 9 K C 1.936 178.538 176.600 0.004 0.000 1.050 9 K CA 1.170 57.457 56.287 -0.000 0.000 0.935 9 K CB 0.106 32.614 32.500 0.013 0.000 0.715 9 K HN -0.096 nan 8.250 nan 0.000 0.439 10 K N 0.598 120.996 120.400 -0.004 0.000 2.057 10 K HA -0.037 4.284 4.320 0.002 0.000 0.206 10 K C 2.103 178.701 176.600 -0.003 0.000 1.050 10 K CA 0.903 57.195 56.287 0.008 0.000 0.935 10 K CB -0.022 32.495 32.500 0.028 0.000 0.715 10 K HN 0.097 nan 8.250 nan 0.000 0.439 11 L N -0.562 120.655 121.223 -0.009 0.000 2.083 11 L HA -0.116 4.226 4.340 0.002 0.000 0.209 11 L C 1.145 178.043 176.870 0.047 0.000 1.083 11 L CA 1.260 56.107 54.840 0.012 0.000 0.752 11 L CB -0.292 41.772 42.059 0.008 0.000 0.899 11 L HN 0.623 nan 8.230 nan 0.000 0.433 12 G N -1.434 107.399 108.800 0.055 0.000 2.137 12 G HA2 -0.335 3.626 3.960 0.002 0.000 0.237 12 G HA3 -0.335 3.626 3.960 0.002 0.000 0.237 12 G C -0.284 174.714 174.900 0.163 0.000 1.002 12 G CA 0.157 45.299 45.100 0.071 0.000 0.702 12 G HN 0.334 nan 8.290 nan 0.000 0.515 13 Y N 0.460 120.763 120.300 0.006 0.000 2.441 13 Y HA 0.586 5.137 4.550 0.003 0.000 0.334 13 Y C -0.373 175.535 175.900 0.014 0.000 1.061 13 Y CA -0.457 57.650 58.100 0.011 0.000 1.032 13 Y CB 1.666 40.110 38.460 -0.027 0.000 1.266 13 Y HN 0.136 nan 8.280 nan 0.000 0.441 14 T N 7.117 121.251 114.554 -0.701 0.000 2.758 14 T HA 0.405 4.756 4.350 0.002 0.000 0.285 14 T C -0.745 173.526 174.700 -0.714 0.000 0.981 14 T CA -0.273 61.555 62.100 -0.453 0.000 0.965 14 T CB 0.048 68.759 68.868 -0.262 0.000 0.927 14 T HN 0.357 nan 8.240 nan 0.000 0.448 15 F N 2.539 122.256 119.950 -0.388 0.000 2.471 15 F HA 0.301 4.829 4.527 0.002 0.000 0.353 15 F C 1.565 177.280 175.800 -0.141 0.000 1.113 15 F CA -0.586 57.305 58.000 -0.181 0.000 1.262 15 F CB 1.088 40.080 39.000 -0.013 0.000 1.146 15 F HN 0.489 nan 8.300 nan 0.000 0.578 16 K N 1.172 121.607 120.400 0.058 0.000 2.067 16 K HA -0.087 4.234 4.320 0.002 0.000 0.203 16 K C 0.215 176.869 176.600 0.090 0.000 1.048 16 K CA 1.160 57.465 56.287 0.030 0.000 0.954 16 K CB -0.054 32.448 32.500 0.003 0.000 0.737 16 K HN 0.454 nan 8.250 nan 0.000 0.444 17 D N 0.817 121.316 120.400 0.165 0.000 2.479 17 D HA 0.094 4.735 4.640 0.002 0.000 0.218 17 D C 0.111 176.501 176.300 0.150 0.000 1.131 17 D CA -0.137 53.947 54.000 0.138 0.000 0.916 17 D CB 0.750 41.627 40.800 0.128 0.000 1.022 17 D HN 0.019 nan 8.370 nan 0.000 0.515 18 K N 1.281 121.720 120.400 0.064 0.000 2.152 18 K HA -0.133 4.188 4.320 0.002 0.000 0.206 18 K C 1.853 178.401 176.600 -0.088 0.000 1.048 18 K CA 0.968 57.235 56.287 -0.033 0.000 0.933 18 K CB -0.641 31.843 32.500 -0.027 0.000 0.721 18 K HN 0.492 nan 8.250 nan 0.000 0.447 19 S N 1.016 116.700 115.700 -0.028 0.000 2.419 19 S HA -0.117 4.355 4.470 0.002 0.000 0.233 19 S C 1.983 176.558 174.600 -0.042 0.000 1.016 19 S CA 0.666 58.850 58.200 -0.028 0.000 0.974 19 S CB -0.295 62.907 63.200 0.002 0.000 0.786 19 S HN 0.098 nan 8.310 nan 0.000 0.492 20 L N 1.161 122.370 121.223 -0.024 0.000 2.056 20 L HA 0.198 4.539 4.340 0.002 0.000 0.207 20 L C 2.404 179.180 176.870 -0.157 0.000 1.078 20 L CA 1.449 56.291 54.840 0.003 0.000 0.749 20 L CB -0.827 41.337 42.059 0.174 0.000 0.901 20 L HN 0.414 nan 8.230 nan 0.000 0.433 21 L N -1.110 119.829 121.223 -0.473 0.000 2.056 21 L HA -0.230 4.111 4.340 0.002 0.000 0.207 21 L C 2.430 179.101 176.870 -0.331 0.000 1.078 21 L CA 1.353 55.762 54.840 -0.719 0.000 0.749 21 L CB -0.115 41.270 42.059 -1.124 0.000 0.901 21 L HN 0.351 nan 8.230 nan 0.000 0.433 22 E N -0.247 119.820 120.200 -0.222 0.000 2.058 22 E HA -0.302 4.049 4.350 0.002 0.000 0.194 22 E C 2.136 178.700 176.600 -0.061 0.000 0.997 22 E CA 1.417 57.745 56.400 -0.120 0.000 0.801 22 E CB -0.041 29.616 29.700 -0.072 0.000 0.746 22 E HN 0.296 nan 8.360 nan 0.000 0.450 23 K N 0.504 120.884 120.400 -0.033 0.000 2.063 23 K HA -0.163 4.158 4.320 0.002 0.000 0.208 23 K C 2.086 178.743 176.600 0.095 0.000 1.048 23 K CA 1.215 57.521 56.287 0.030 0.000 0.928 23 K CB -0.116 32.401 32.500 0.029 0.000 0.713 23 K HN 0.106 nan 8.250 nan 0.000 0.442 24 A N 0.867 123.713 122.820 0.044 0.000 2.019 24 A HA -0.076 4.245 4.320 0.002 0.000 0.219 24 A C 1.851 179.496 177.584 0.103 0.000 1.164 24 A CA 1.085 53.169 52.037 0.078 0.000 0.644 24 A CB -0.271 18.707 19.000 -0.038 0.000 0.805 24 A HN 0.326 nan 8.150 nan 0.000 0.449 25 L N -0.367 120.885 121.223 0.050 0.000 2.607 25 L HA 0.102 4.444 4.340 0.002 0.000 0.228 25 L C -0.058 176.881 176.870 0.115 0.000 1.123 25 L CA -0.058 54.818 54.840 0.060 0.000 0.890 25 L CB 0.035 42.083 42.059 -0.020 0.000 1.103 25 L HN 0.082 nan 8.230 nan 0.000 0.468 26 T N -0.469 114.182 114.554 0.162 0.000 2.767 26 T HA 0.224 4.575 4.350 0.002 0.000 0.284 26 T C -0.199 174.593 174.700 0.153 0.000 0.973 26 T CA -0.354 61.799 62.100 0.087 0.000 0.996 26 T CB 1.207 70.087 68.868 0.020 0.000 0.927 26 T HN 0.072 nan 8.240 nan 0.000 0.456 27 H N 2.390 121.492 119.070 0.054 0.000 2.547 27 H HA 0.197 4.754 4.556 0.003 0.000 0.362 27 H C 1.344 176.604 175.328 -0.114 0.000 1.181 27 H CA -0.313 55.680 56.048 -0.092 0.000 1.376 27 H CB 1.366 31.170 29.762 0.069 0.000 1.488 27 H HN 0.444 nan 8.280 nan 0.000 0.583 28 V N 3.365 122.831 119.914 -0.747 0.000 2.453 28 V HA -0.284 3.837 4.120 0.002 0.000 0.252 28 V C 2.267 178.360 176.094 -0.002 0.000 1.068 28 V CA 2.799 64.817 62.300 -0.469 0.000 1.070 28 V CB -0.702 30.647 31.823 -0.790 0.000 0.664 28 V HN 0.874 nan 8.190 nan 0.000 0.461 29 S N -1.269 114.564 115.700 0.222 0.000 2.383 29 S HA -0.249 4.223 4.470 0.002 0.000 0.227 29 S C 2.010 176.722 174.600 0.187 0.000 1.026 29 S CA 1.614 59.937 58.200 0.204 0.000 0.981 29 S CB -0.889 62.446 63.200 0.225 0.000 0.818 29 S HN 0.748 nan 8.310 nan 0.000 0.472 30 Y N 2.372 122.741 120.300 0.114 0.000 2.293 30 Y HA 0.211 4.762 4.550 0.002 0.000 0.291 30 Y C 1.101 177.038 175.900 0.062 0.000 1.137 30 Y CA 0.990 59.138 58.100 0.081 0.000 1.202 30 Y CB 0.019 38.536 38.460 0.096 0.000 0.990 30 Y HN 0.403 nan 8.280 nan 0.000 0.537 31 S N -0.206 115.656 115.700 0.270 0.000 2.397 31 S HA 0.210 4.681 4.470 0.002 0.000 0.190 31 S C 0.361 175.050 174.600 0.148 0.000 1.100 31 S CA -0.630 57.674 58.200 0.173 0.000 1.150 31 S CB -0.017 63.327 63.200 0.240 0.000 1.302 31 S HN 0.446 nan 8.310 nan 0.000 0.417 32 K N 2.834 123.298 120.400 0.107 0.000 2.281 32 K HA -0.079 4.242 4.320 0.002 0.000 0.203 32 K C 1.717 178.350 176.600 0.056 0.000 1.046 32 K CA 0.947 57.307 56.287 0.121 0.000 0.938 32 K CB -0.007 32.532 32.500 0.065 0.000 0.737 32 K HN 0.411 nan 8.250 nan 0.000 0.458 33 K N 1.417 121.827 120.400 0.016 0.000 1.965 33 K HA -0.147 4.175 4.320 0.002 0.000 0.218 33 K C 0.233 176.763 176.600 -0.117 0.000 1.048 33 K CA 1.902 58.169 56.287 -0.033 0.000 0.960 33 K CB 0.078 32.570 32.500 -0.013 0.000 0.732 33 K HN 0.464 nan 8.250 nan 0.000 0.444 34 E N 0.633 120.769 120.200 -0.107 0.000 2.316 34 E HA 0.164 4.516 4.350 0.002 0.000 0.254 34 E C -1.092 175.423 176.600 -0.143 0.000 0.902 34 E CA -0.707 55.574 56.400 -0.198 0.000 0.801 34 E CB 1.149 30.790 29.700 -0.099 0.000 1.270 34 E HN 0.360 nan 8.360 nan 0.000 0.414 35 H N 0.201 119.237 119.070 -0.056 0.000 2.915 35 H HA 0.272 4.829 4.556 0.002 0.000 0.298 35 H C 0.511 175.791 175.328 -0.079 0.000 1.516 35 H CA -1.017 54.956 56.048 -0.126 0.000 1.480 35 H CB -0.107 29.475 29.762 -0.300 0.000 1.847 35 H HN 0.535 nan 8.280 nan 0.000 0.806 36 Y N -1.644 118.792 120.300 0.227 0.000 2.546 36 Y HA 0.171 4.722 4.550 0.002 0.000 0.287 36 Y C 1.853 177.861 175.900 0.180 0.000 1.158 36 Y CA 0.349 58.537 58.100 0.148 0.000 1.307 36 Y CB -0.659 37.860 38.460 0.098 0.000 1.036 36 Y HN 0.809 nan 8.280 nan 0.000 0.532 37 E N 1.024 121.427 120.200 0.339 0.000 2.108 37 E HA -0.257 4.094 4.350 0.002 0.000 0.203 37 E C 1.497 178.279 176.600 0.303 0.000 1.022 37 E CA 2.756 59.351 56.400 0.326 0.000 0.823 37 E CB -0.079 29.764 29.700 0.238 0.000 0.744 37 E HN 0.586 nan 8.360 nan 0.000 0.456 38 T N 0.983 115.665 114.554 0.214 0.000 2.737 38 T HA -0.091 4.260 4.350 0.002 0.000 0.265 38 T C 1.914 176.754 174.700 0.233 0.000 1.038 38 T CA 1.093 63.296 62.100 0.171 0.000 1.144 38 T CB -0.184 68.731 68.868 0.079 0.000 0.866 38 T HN 0.144 nan 8.240 nan 0.000 0.434 39 L N 0.880 122.235 121.223 0.220 0.000 2.079 39 L HA -0.121 4.220 4.340 0.002 0.000 0.210 39 L C 2.823 179.815 176.870 0.204 0.000 1.081 39 L CA 1.460 56.421 54.840 0.201 0.000 0.752 39 L CB -0.534 41.636 42.059 0.185 0.000 0.896 39 L HN 0.377 nan 8.230 nan 0.000 0.433 40 E N 0.220 120.577 120.200 0.262 0.000 2.058 40 E HA -0.286 4.065 4.350 0.002 0.000 0.194 40 E C 2.211 178.933 176.600 0.204 0.000 0.997 40 E CA 1.501 58.030 56.400 0.215 0.000 0.801 40 E CB -0.167 29.724 29.700 0.318 0.000 0.746 40 E HN 0.359 nan 8.360 nan 0.000 0.450 41 F N 0.940 120.958 119.950 0.112 0.000 2.095 41 F HA -0.216 4.312 4.527 0.001 0.000 0.298 41 F C 2.186 178.014 175.800 0.046 0.000 1.104 41 F CA 1.491 59.538 58.000 0.078 0.000 1.232 41 F CB -0.297 38.748 39.000 0.075 0.000 0.987 41 F HN 0.165 nan 8.300 nan 0.000 0.475 42 L N 0.334 121.699 121.223 0.237 0.000 2.056 42 L HA 0.065 4.407 4.340 0.002 0.000 0.207 42 L C 2.429 179.287 176.870 -0.021 0.000 1.078 42 L CA 2.221 57.126 54.840 0.108 0.000 0.749 42 L CB -1.641 40.513 42.059 0.159 0.000 0.901 42 L HN 0.154 nan 8.230 nan 0.000 0.433 43 G N -0.956 107.853 108.800 0.015 0.000 2.450 43 G HA2 -0.376 3.585 3.960 0.002 0.000 0.220 43 G HA3 -0.376 3.585 3.960 0.002 0.000 0.220 43 G C 1.284 176.121 174.900 -0.105 0.000 1.130 43 G CA 0.985 46.059 45.100 -0.045 0.000 0.760 43 G HN 0.544 nan 8.290 nan 0.000 0.557 44 D N 0.903 121.263 120.400 -0.067 0.000 2.092 44 D HA -0.039 4.603 4.640 0.002 0.000 0.193 44 D C 2.679 178.902 176.300 -0.129 0.000 0.994 44 D CA 1.808 55.775 54.000 -0.055 0.000 0.828 44 D CB -0.415 40.318 40.800 -0.112 0.000 0.963 44 D HN 0.231 nan 8.370 nan 0.000 0.450 45 A N -0.017 122.688 122.820 -0.191 0.000 1.902 45 A HA -0.080 4.241 4.320 0.002 0.000 0.217 45 A C 2.482 179.908 177.584 -0.264 0.000 1.181 45 A CA 1.118 53.037 52.037 -0.196 0.000 0.623 45 A CB -0.885 18.003 19.000 -0.187 0.000 0.818 45 A HN 0.396 nan 8.150 nan 0.000 0.443 46 L N -0.631 120.361 121.223 -0.385 0.000 1.976 46 L HA -0.178 4.163 4.340 0.002 0.000 0.209 46 L C 2.607 178.820 176.870 -1.095 0.000 1.071 46 L CA 1.457 55.873 54.840 -0.708 0.000 0.746 46 L CB -0.503 41.120 42.059 -0.727 0.000 0.890 46 L HN 0.264 nan 8.230 nan 0.000 0.432 47 V N 0.135 119.551 119.914 -0.831 0.000 2.332 47 V HA -0.327 3.795 4.120 0.002 0.000 0.248 47 V C 2.223 178.077 176.094 -0.399 0.000 1.055 47 V CA 2.184 64.006 62.300 -0.797 0.000 1.038 47 V CB -0.860 30.666 31.823 -0.496 0.000 0.651 47 V HN 0.548 nan 8.190 nan 0.000 0.450 48 N N 0.213 118.813 118.700 -0.167 0.000 2.094 48 N HA -0.255 4.486 4.740 0.002 0.000 0.191 48 N C 1.690 177.192 175.510 -0.013 0.000 1.023 48 N CA 2.007 55.046 53.050 -0.018 0.000 0.857 48 N CB -0.385 38.095 38.487 -0.011 0.000 1.013 48 N HN 0.458 nan 8.380 nan 0.000 0.426 49 F N 0.411 120.211 119.950 -0.250 0.000 2.075 49 F HA -0.094 4.436 4.527 0.005 0.000 0.297 49 F C 1.676 177.481 175.800 0.008 0.000 1.113 49 F CA 1.262 59.167 58.000 -0.158 0.000 1.218 49 F CB -0.895 37.957 39.000 -0.247 0.000 0.984 49 F HN -0.028 nan 8.300 nan 0.000 0.472 50 F N 0.881 120.453 119.950 -0.630 0.000 2.095 50 F HA -0.200 4.328 4.527 0.002 0.000 0.298 50 F C 2.559 178.268 175.800 -0.150 0.000 1.104 50 F CA 1.175 58.784 58.000 -0.652 0.000 1.232 50 F CB -1.615 36.857 39.000 -0.880 0.000 0.987 50 F HN 0.054 nan 8.300 nan 0.000 0.475 51 I N -0.751 119.890 120.570 0.118 0.000 2.202 51 I HA -0.242 3.929 4.170 0.002 0.000 0.242 51 I C 2.326 178.521 176.117 0.130 0.000 1.091 51 I CA 0.890 62.312 61.300 0.202 0.000 1.368 51 I CB -0.562 37.577 38.000 0.231 0.000 1.058 51 I HN -0.106 nan 8.210 nan 0.000 0.410 52 V N 0.709 120.678 119.914 0.092 0.000 2.407 52 V HA -0.309 3.813 4.120 0.002 0.000 0.248 52 V C 2.196 178.348 176.094 0.097 0.000 1.055 52 V CA 2.097 64.454 62.300 0.094 0.000 1.049 52 V CB -0.643 31.244 31.823 0.107 0.000 0.662 52 V HN 0.456 nan 8.190 nan 0.000 0.455 53 D N 0.051 120.496 120.400 0.076 0.000 2.097 53 D HA -0.146 4.496 4.640 0.002 0.000 0.195 53 D C 2.094 178.451 176.300 0.094 0.000 0.989 53 D CA 1.386 55.435 54.000 0.081 0.000 0.827 53 D CB -0.147 40.648 40.800 -0.007 0.000 0.966 53 D HN 0.357 nan 8.370 nan 0.000 0.456 54 L N 0.099 121.387 121.223 0.108 0.000 1.994 54 L HA -0.148 4.193 4.340 0.002 0.000 0.208 54 L C 2.747 179.720 176.870 0.172 0.000 1.071 54 L CA 0.643 55.556 54.840 0.121 0.000 0.745 54 L CB -0.489 41.578 42.059 0.014 0.000 0.892 54 L HN 0.178 nan 8.230 nan 0.000 0.431 55 L N 0.177 121.472 121.223 0.121 0.000 1.997 55 L HA -0.269 4.072 4.340 0.002 0.000 0.216 55 L C 2.634 179.552 176.870 0.081 0.000 1.074 55 L CA 2.262 57.166 54.840 0.106 0.000 0.763 55 L CB -0.264 41.847 42.059 0.087 0.000 0.890 55 L HN 0.298 nan 8.230 nan 0.000 0.434 56 V N -3.407 116.540 119.914 0.056 0.000 2.759 56 V HA -0.241 3.880 4.120 0.002 0.000 0.256 56 V C 2.049 178.114 176.094 -0.047 0.000 1.080 56 V CA 1.483 63.791 62.300 0.014 0.000 1.101 56 V CB -0.622 31.216 31.823 0.025 0.000 0.698 56 V HN 0.561 nan 8.190 nan 0.000 0.477 57 Q N -0.868 118.883 119.800 -0.082 0.000 2.123 57 Q HA 0.042 4.384 4.340 0.002 0.000 0.196 57 Q C 1.803 177.522 176.000 -0.468 0.000 0.958 57 Q CA 1.698 57.316 55.803 -0.307 0.000 0.841 57 Q CB -0.021 28.443 28.738 -0.457 0.000 0.915 57 Q HN 0.805 nan 8.270 nan 0.000 0.455 58 Y N -0.355 119.920 120.300 -0.040 0.000 2.444 58 Y HA 0.204 4.756 4.550 0.003 0.000 0.249 58 Y C 0.906 176.781 175.900 -0.042 0.000 1.134 58 Y CA -0.369 57.705 58.100 -0.043 0.000 1.261 58 Y CB 0.754 39.186 38.460 -0.046 0.000 1.143 58 Y HN -0.128 nan 8.280 nan 0.000 0.523 59 S N 1.627 117.368 115.700 0.068 0.000 2.560 59 S HA 0.020 4.491 4.470 0.002 0.000 0.284 59 S C -1.457 173.070 174.600 -0.122 0.000 1.327 59 S CA -1.058 57.150 58.200 0.013 0.000 1.055 59 S CB 0.876 64.081 63.200 0.007 0.000 0.868 59 S HN 0.045 nan 8.310 nan 0.000 0.506 60 P HA -0.033 nan 4.420 nan 0.000 0.215 60 P C -0.049 177.000 177.300 -0.418 0.000 1.157 60 P CA 0.957 63.915 63.100 -0.237 0.000 0.868 60 P CB 0.092 31.695 31.700 -0.162 0.000 0.788 61 N N -0.678 117.489 118.700 -0.887 0.000 2.372 61 N HA 0.092 4.833 4.740 0.002 0.000 0.291 61 N C 0.452 175.633 175.510 -0.548 0.000 1.024 61 N CA -0.306 52.262 53.050 -0.802 0.000 0.873 61 N CB 0.708 38.518 38.487 -1.129 0.000 1.206 61 N HN -0.301 nan 8.380 nan 0.000 0.486 62 K N 1.917 122.161 120.400 -0.259 0.000 2.444 62 K HA 0.159 4.480 4.320 0.002 0.000 0.193 62 K C 0.092 176.664 176.600 -0.047 0.000 1.024 62 K CA 0.081 56.293 56.287 -0.125 0.000 1.077 62 K CB 0.139 32.585 32.500 -0.089 0.000 0.833 62 K HN 0.454 nan 8.250 nan 0.000 0.517 63 R N 1.697 122.177 120.500 -0.032 0.000 2.590 63 R HA -0.003 4.338 4.340 0.002 0.000 0.274 63 R C 1.386 177.743 176.300 0.094 0.000 1.061 63 R CA -0.155 55.968 56.100 0.038 0.000 1.081 63 R CB 0.535 30.869 30.300 0.058 0.000 0.984 63 R HN 0.078 nan 8.270 nan 0.000 0.448 64 E N 2.725 122.968 120.200 0.071 0.000 2.118 64 E HA -0.167 4.184 4.350 0.002 0.000 0.195 64 E C 1.639 178.293 176.600 0.089 0.000 0.992 64 E CA 1.869 58.313 56.400 0.073 0.000 0.804 64 E CB -0.101 29.627 29.700 0.048 0.000 0.741 64 E HN 0.897 nan 8.360 nan 0.000 0.458 65 G N -0.389 108.467 108.800 0.092 0.000 2.470 65 G HA2 -0.236 3.725 3.960 0.002 0.000 0.220 65 G HA3 -0.236 3.725 3.960 0.002 0.000 0.220 65 G C 1.340 176.297 174.900 0.096 0.000 1.121 65 G CA 0.583 45.730 45.100 0.077 0.000 0.766 65 G HN 0.329 nan 8.290 nan 0.000 0.553 66 F N 0.579 120.525 119.950 -0.006 0.000 2.243 66 F HA 0.306 4.834 4.527 0.002 0.000 0.287 66 F C 2.403 178.196 175.800 -0.012 0.000 1.067 66 F CA 0.373 58.366 58.000 -0.011 0.000 1.304 66 F CB -0.148 38.846 39.000 -0.010 0.000 1.087 66 F HN -0.005 nan 8.300 nan 0.000 0.513 67 L N -0.562 120.866 121.223 0.342 0.000 2.046 67 L HA -0.216 4.126 4.340 0.002 0.000 0.208 67 L C 2.475 179.398 176.870 0.089 0.000 1.077 67 L CA 1.353 56.323 54.840 0.216 0.000 0.747 67 L CB -1.128 41.018 42.059 0.144 0.000 0.896 67 L HN 0.065 nan 8.230 nan 0.000 0.432 68 S N 0.101 115.834 115.700 0.055 0.000 2.365 68 S HA -0.122 4.349 4.470 0.002 0.000 0.225 68 S C -0.301 174.289 174.600 -0.017 0.000 1.039 68 S CA 1.997 60.206 58.200 0.016 0.000 1.033 68 S CB -1.190 62.017 63.200 0.012 0.000 0.887 68 S HN 0.412 nan 8.310 nan 0.000 0.447 69 P HA -0.005 nan 4.420 nan 0.000 0.219 69 P C 1.389 178.649 177.300 -0.067 0.000 1.150 69 P CA 0.862 63.912 63.100 -0.085 0.000 0.814 69 P CB -0.132 31.478 31.700 -0.150 0.000 0.787 70 L N 0.167 121.353 121.223 -0.061 0.000 2.027 70 L HA -0.124 4.218 4.340 0.002 0.000 0.206 70 L C 2.976 179.845 176.870 -0.002 0.000 1.074 70 L CA 1.642 56.467 54.840 -0.026 0.000 0.745 70 L CB -0.868 41.203 42.059 0.020 0.000 0.898 70 L HN -0.025 nan 8.230 nan 0.000 0.433 71 K N 0.614 121.014 120.400 -0.000 0.000 2.057 71 K HA -0.209 4.113 4.320 0.002 0.000 0.207 71 K C 2.130 178.701 176.600 -0.048 0.000 1.049 71 K CA 1.420 57.700 56.287 -0.013 0.000 0.931 71 K CB -0.119 32.386 32.500 0.008 0.000 0.714 71 K HN 0.247 nan 8.250 nan 0.000 0.440 72 A N 0.511 123.308 122.820 -0.039 0.000 1.908 72 A HA -0.222 4.099 4.320 0.002 0.000 0.218 72 A C 2.097 179.633 177.584 -0.080 0.000 1.181 72 A CA 1.667 53.669 52.037 -0.058 0.000 0.627 72 A CB -0.907 18.068 19.000 -0.042 0.000 0.818 72 A HN 0.655 nan 8.150 nan 0.000 0.445 73 Y N 0.215 120.419 120.300 -0.160 0.000 2.243 73 Y HA 0.012 4.564 4.550 0.002 0.000 0.293 73 Y C 1.849 177.597 175.900 -0.253 0.000 1.124 73 Y CA 1.488 59.477 58.100 -0.185 0.000 1.159 73 Y CB -0.248 38.094 38.460 -0.196 0.000 1.008 73 Y HN 0.176 nan 8.280 nan 0.000 0.527 74 L N 0.794 121.793 121.223 -0.374 0.000 2.265 74 L HA -0.129 4.212 4.340 0.002 0.000 0.215 74 L C 1.769 178.512 176.870 -0.211 0.000 1.117 74 L CA 1.451 55.969 54.840 -0.537 0.000 0.782 74 L CB -0.484 41.404 42.059 -0.285 0.000 0.914 74 L HN 0.467 nan 8.230 nan 0.000 0.441 75 I N -3.770 116.639 120.570 -0.268 0.000 3.927 75 I HA 0.219 4.391 4.170 0.002 0.000 0.332 75 I C 0.965 176.602 176.117 -0.800 0.000 1.485 75 I CA -0.525 60.530 61.300 -0.409 0.000 1.131 75 I CB 0.085 37.996 38.000 -0.148 0.000 1.092 75 I HN 0.034 nan 8.210 nan 0.000 0.410 76 S N 0.113 115.426 115.700 -0.645 0.000 2.614 76 S HA 0.176 4.648 4.470 0.002 0.000 0.265 76 S C 1.030 175.255 174.600 -0.625 0.000 1.303 76 S CA -0.208 57.676 58.200 -0.526 0.000 1.000 76 S CB 1.833 64.817 63.200 -0.359 0.000 0.935 76 S HN 0.483 nan 8.310 nan 0.000 0.551 77 E N 0.521 120.500 120.200 -0.370 0.000 2.110 77 E HA -0.246 4.106 4.350 0.002 0.000 0.193 77 E C 1.845 178.356 176.600 -0.149 0.000 0.988 77 E CA 1.407 57.680 56.400 -0.212 0.000 0.804 77 E CB -0.166 29.475 29.700 -0.097 0.000 0.745 77 E HN 0.887 nan 8.360 nan 0.000 0.458 78 E N -0.471 119.637 120.200 -0.153 0.000 2.051 78 E HA -0.213 4.138 4.350 0.002 0.000 0.192 78 E C 1.868 178.402 176.600 -0.110 0.000 0.991 78 E CA 1.105 57.449 56.400 -0.093 0.000 0.799 78 E CB -0.240 29.441 29.700 -0.032 0.000 0.748 78 E HN 0.313 nan 8.360 nan 0.000 0.449 79 F N 0.323 120.029 119.950 -0.407 0.000 2.186 79 F HA -0.121 4.407 4.527 0.002 0.000 0.299 79 F C 1.796 177.499 175.800 -0.162 0.000 1.090 79 F CA 0.967 58.743 58.000 -0.374 0.000 1.307 79 F CB -0.203 38.411 39.000 -0.643 0.000 1.019 79 F HN 0.060 nan 8.300 nan 0.000 0.489 80 F N 0.796 120.518 119.950 -0.379 0.000 2.171 80 F HA -0.203 4.325 4.527 0.002 0.000 0.300 80 F C 2.409 177.772 175.800 -0.728 0.000 1.090 80 F CA 1.038 58.651 58.000 -0.645 0.000 1.293 80 F CB -1.576 37.232 39.000 -0.320 0.000 1.013 80 F HN 0.114 nan 8.300 nan 0.000 0.486 81 N N 0.125 118.693 118.700 -0.222 0.000 2.244 81 N HA -0.144 4.597 4.740 0.002 0.000 0.183 81 N C 1.921 177.274 175.510 -0.261 0.000 1.016 81 N CA 0.627 53.558 53.050 -0.198 0.000 0.866 81 N CB -0.200 38.230 38.487 -0.096 0.000 0.980 81 N HN 0.170 nan 8.380 nan 0.000 0.430 82 L N 1.534 122.557 121.223 -0.333 0.000 2.017 82 L HA -0.073 4.268 4.340 0.002 0.000 0.208 82 L C 2.297 178.910 176.870 -0.429 0.000 1.073 82 L CA 1.181 55.823 54.840 -0.331 0.000 0.745 82 L CB -0.710 41.131 42.059 -0.363 0.000 0.894 82 L HN 0.138 nan 8.230 nan 0.000 0.432 83 L N -1.414 119.353 121.223 -0.760 0.000 2.017 83 L HA -0.200 4.141 4.340 0.002 0.000 0.208 83 L C 2.657 179.244 176.870 -0.472 0.000 1.073 83 L CA 1.205 55.533 54.840 -0.854 0.000 0.745 83 L CB -1.003 40.105 42.059 -1.586 0.000 0.894 83 L HN 0.284 nan 8.230 nan 0.000 0.432 84 A N -0.143 122.324 122.820 -0.587 0.000 1.948 84 A HA -0.283 4.038 4.320 0.002 0.000 0.220 84 A C 2.210 179.838 177.584 0.073 0.000 1.177 84 A CA 1.808 53.767 52.037 -0.128 0.000 0.636 84 A CB -0.563 18.358 19.000 -0.132 0.000 0.815 84 A HN 0.526 nan 8.150 nan 0.000 0.449 85 Q N -0.414 119.388 119.800 0.003 0.000 2.226 85 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 85 Q C 1.748 177.822 176.000 0.122 0.000 0.975 85 Q CA 1.506 57.356 55.803 0.077 0.000 0.866 85 Q CB -0.207 28.540 28.738 0.014 0.000 0.915 85 Q HN 0.667 nan 8.270 nan 0.000 0.440 86 K N 0.234 120.714 120.400 0.134 0.000 2.442 86 K HA -0.062 4.259 4.320 0.002 0.000 0.198 86 K C 1.340 178.058 176.600 0.197 0.000 1.042 86 K CA 0.689 57.079 56.287 0.172 0.000 0.958 86 K CB 0.185 32.833 32.500 0.247 0.000 0.766 86 K HN 0.231 nan 8.250 nan 0.000 0.474 87 L N 0.071 121.441 121.223 0.244 0.000 2.766 87 L HA 0.123 4.464 4.340 0.002 0.000 0.242 87 L C -0.258 176.778 176.870 0.276 0.000 1.136 87 L CA -0.062 54.920 54.840 0.237 0.000 0.933 87 L CB 0.069 42.294 42.059 0.275 0.000 1.241 87 L HN 0.122 nan 8.230 nan 0.000 0.522 88 E N 0.121 120.472 120.200 0.252 0.000 2.403 88 E HA -0.277 4.074 4.350 0.002 0.000 0.241 88 E C 1.248 177.995 176.600 0.243 0.000 1.201 88 E CA 0.109 56.653 56.400 0.241 0.000 0.721 88 E CB -0.965 28.830 29.700 0.159 0.000 1.245 88 E HN 0.265 nan 8.360 nan 0.000 0.392 89 L N 1.100 122.507 121.223 0.307 0.000 2.043 89 L HA -0.258 4.084 4.340 0.002 0.000 0.212 89 L C 2.594 179.598 176.870 0.224 0.000 1.075 89 L CA 2.734 57.767 54.840 0.323 0.000 0.752 89 L CB -0.544 41.676 42.059 0.269 0.000 0.891 89 L HN 0.590 nan 8.230 nan 0.000 0.432 90 H N -0.497 118.651 119.070 0.129 0.000 2.426 90 H HA -0.211 4.346 4.556 0.002 0.000 0.298 90 H C 1.694 177.022 175.328 0.000 0.000 1.107 90 H CA 1.813 57.898 56.048 0.060 0.000 1.298 90 H CB -0.544 29.233 29.762 0.024 0.000 1.377 90 H HN 0.442 nan 8.280 nan 0.000 0.519 91 K N 0.057 119.925 120.400 -0.886 0.000 2.283 91 K HA -0.030 4.292 4.320 0.002 0.000 0.202 91 K C 1.260 177.492 176.600 -0.613 0.000 1.048 91 K CA 1.166 56.967 56.287 -0.809 0.000 0.948 91 K CB 0.002 31.882 32.500 -1.035 0.000 0.742 91 K HN 0.301 nan 8.250 nan 0.000 0.458 92 F N 0.765 120.626 119.950 -0.149 0.000 2.721 92 F HA 0.227 4.755 4.527 0.003 0.000 0.301 92 F C 0.823 176.575 175.800 -0.080 0.000 1.096 92 F CA -0.444 57.498 58.000 -0.098 0.000 1.308 92 F CB 0.057 39.006 39.000 -0.086 0.000 1.086 92 F HN -0.195 nan 8.300 nan 0.000 0.587 93 I N 2.449 123.073 120.570 0.091 0.000 2.556 93 I HA 0.070 4.242 4.170 0.002 0.000 0.284 93 I C 0.214 176.327 176.117 -0.006 0.000 1.114 93 I CA 0.107 61.446 61.300 0.066 0.000 1.418 93 I CB 0.474 38.535 38.000 0.102 0.000 1.394 93 I HN 0.004 nan 8.210 nan 0.000 0.552 94 R N 7.611 128.055 120.500 -0.093 0.000 2.229 94 R HA 0.660 5.002 4.340 0.002 0.000 0.332 94 R C -0.710 175.507 176.300 -0.138 0.000 0.989 94 R CA -0.567 55.351 56.100 -0.304 0.000 0.842 94 R CB 1.719 31.487 30.300 -0.886 0.000 1.119 94 R HN 0.596 nan 8.270 nan 0.000 0.456 95 I N 1.700 122.321 120.570 0.086 0.000 2.686 95 I HA 0.222 4.393 4.170 0.002 0.000 0.295 95 I C 0.150 176.428 176.117 0.268 0.000 1.114 95 I CA -0.595 60.819 61.300 0.190 0.000 1.038 95 I CB 2.251 40.263 38.000 0.021 0.000 1.238 95 I HN 0.563 nan 8.210 nan 0.000 0.420 96 K N 4.588 125.140 120.400 0.254 0.000 2.190 96 K HA 0.265 4.587 4.320 0.002 0.000 0.202 96 K C -0.067 176.571 176.600 0.063 0.000 1.045 96 K CA 0.234 56.605 56.287 0.141 0.000 0.976 96 K CB 0.423 32.968 32.500 0.076 0.000 0.849 96 K HN 0.437 nan 8.250 nan 0.000 0.468 97 R N 0.365 120.892 120.500 0.045 0.000 2.599 97 R HA 0.446 4.787 4.340 0.002 0.000 0.295 97 R C 0.113 176.387 176.300 -0.044 0.000 0.963 97 R CA -0.239 55.867 56.100 0.010 0.000 0.883 97 R CB 1.252 31.569 30.300 0.027 0.000 1.171 97 R HN 0.404 nan 8.270 nan 0.000 0.450 98 G N 1.705 110.485 108.800 -0.035 0.000 2.710 98 G HA2 -0.218 3.744 3.960 0.002 0.000 0.668 98 G HA3 -0.218 3.744 3.960 0.002 0.000 0.668 98 G C -1.021 173.844 174.900 -0.058 0.000 1.320 98 G CA -0.693 44.375 45.100 -0.053 0.000 0.860 98 G HN 0.506 nan 8.290 nan 0.000 0.538 99 K N -0.926 119.445 120.400 -0.049 0.000 2.166 99 K HA 0.671 4.993 4.320 0.002 0.000 0.245 99 K C 0.350 176.929 176.600 -0.035 0.000 0.967 99 K CA -0.976 55.293 56.287 -0.031 0.000 0.863 99 K CB 1.056 33.548 32.500 -0.014 0.000 1.107 99 K HN 0.425 nan 8.250 nan 0.000 0.436 100 I N 4.018 124.584 120.570 -0.007 0.000 2.379 100 I HA 0.011 4.182 4.170 0.002 0.000 0.290 100 I C -0.004 176.126 176.117 0.022 0.000 1.063 100 I CA -0.270 61.042 61.300 0.019 0.000 1.351 100 I CB 0.266 38.299 38.000 0.056 0.000 1.410 100 I HN 0.658 nan 8.210 nan 0.000 0.505 101 N N 4.106 122.825 118.700 0.030 0.000 2.906 101 N HA 0.267 5.008 4.740 0.002 0.000 0.327 101 N C 0.242 175.774 175.510 0.037 0.000 1.344 101 N CA -0.837 52.228 53.050 0.025 0.000 0.823 101 N CB 0.521 39.022 38.487 0.023 0.000 1.351 101 N HN 0.357 nan 8.380 nan 0.000 0.604 102 E N -1.071 119.144 120.200 0.024 0.000 2.208 102 E HA -0.089 4.262 4.350 0.002 0.000 0.193 102 E C 0.771 177.398 176.600 0.045 0.000 0.988 102 E CA 1.297 57.711 56.400 0.023 0.000 0.828 102 E CB -0.229 29.472 29.700 0.002 0.000 0.763 102 E HN 0.618 nan 8.360 nan 0.000 0.478 103 T N 1.280 115.868 114.554 0.056 0.000 2.777 103 T HA -0.065 4.286 4.350 0.002 0.000 0.266 103 T C 1.959 176.727 174.700 0.114 0.000 1.040 103 T CA 0.694 62.842 62.100 0.079 0.000 1.141 103 T CB -0.049 68.868 68.868 0.082 0.000 0.868 103 T HN 0.107 nan 8.240 nan 0.000 0.444 104 I N 0.500 121.148 120.570 0.130 0.000 2.252 104 I HA -0.092 4.080 4.170 0.002 0.000 0.245 104 I C 2.217 178.394 176.117 0.101 0.000 1.102 104 I CA 1.183 62.590 61.300 0.178 0.000 1.385 104 I CB -0.317 37.806 38.000 0.205 0.000 1.064 104 I HN 0.211 nan 8.210 nan 0.000 0.414 105 I N 0.719 121.346 120.570 0.095 0.000 2.226 105 I HA -0.228 3.943 4.170 0.002 0.000 0.245 105 I C 2.655 178.839 176.117 0.112 0.000 1.100 105 I CA 1.666 63.023 61.300 0.096 0.000 1.374 105 I CB -0.832 37.219 38.000 0.085 0.000 1.057 105 I HN 0.269 nan 8.210 nan 0.000 0.413 106 G N 0.426 109.298 108.800 0.119 0.000 2.418 106 G HA2 -0.243 3.718 3.960 0.002 0.000 0.217 106 G HA3 -0.243 3.718 3.960 0.002 0.000 0.217 106 G C 1.218 176.253 174.900 0.224 0.000 1.158 106 G CA 0.949 46.178 45.100 0.215 0.000 0.771 106 G HN 0.286 nan 8.290 nan 0.000 0.545 107 D N 0.142 120.593 120.400 0.087 0.000 2.117 107 D HA -0.073 4.568 4.640 0.002 0.000 0.197 107 D C 2.729 178.853 176.300 -0.295 0.000 0.987 107 D CA 0.541 54.511 54.000 -0.050 0.000 0.829 107 D CB -0.452 40.317 40.800 -0.053 0.000 0.961 107 D HN 0.196 nan 8.370 nan 0.000 0.460 108 V N 0.751 120.458 119.914 -0.344 0.000 2.358 108 V HA -0.215 3.906 4.120 0.002 0.000 0.246 108 V C 2.110 178.164 176.094 -0.066 0.000 1.047 108 V CA 1.125 63.221 62.300 -0.338 0.000 1.035 108 V CB -0.533 31.200 31.823 -0.149 0.000 0.658 108 V HN 0.092 nan 8.190 nan 0.000 0.452 109 F N 1.129 121.036 119.950 -0.071 0.000 2.126 109 F HA -0.267 4.261 4.527 0.002 0.000 0.299 109 F C 2.491 178.333 175.800 0.070 0.000 1.096 109 F CA 2.087 60.093 58.000 0.011 0.000 1.255 109 F CB -0.292 38.701 39.000 -0.012 0.000 0.997 109 F HN 0.206 nan 8.300 nan 0.000 0.479 110 Q N 0.057 119.894 119.800 0.060 0.000 2.050 110 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 110 Q C 2.518 178.507 176.000 -0.018 0.000 0.980 110 Q CA 1.495 57.292 55.803 -0.010 0.000 0.840 110 Q CB -0.635 28.149 28.738 0.076 0.000 0.898 110 Q HN 0.523 nan 8.270 nan 0.000 0.424 111 A N 1.182 123.976 122.820 -0.043 0.000 1.908 111 A HA -0.192 4.129 4.320 0.002 0.000 0.218 111 A C 2.107 179.672 177.584 -0.032 0.000 1.181 111 A CA 1.290 53.325 52.037 -0.004 0.000 0.627 111 A CB -0.693 18.295 19.000 -0.020 0.000 0.818 111 A HN 0.356 nan 8.150 nan 0.000 0.445 112 L N -1.411 119.724 121.223 -0.146 0.000 2.042 112 L HA -0.151 4.191 4.340 0.002 0.000 0.210 112 L C 2.154 178.806 176.870 -0.363 0.000 1.076 112 L CA 1.989 56.661 54.840 -0.281 0.000 0.749 112 L CB -0.730 41.066 42.059 -0.437 0.000 0.893 112 L HN 0.592 nan 8.230 nan 0.000 0.432 113 W N -0.895 120.336 121.300 -0.114 0.000 2.467 113 W HA 0.003 4.665 4.660 0.002 0.000 0.275 113 W C 2.487 179.019 176.519 0.022 0.000 1.239 113 W CA 0.975 58.282 57.345 -0.064 0.000 1.266 113 W CB -0.404 28.940 29.460 -0.193 0.000 1.112 113 W HN 0.264 nan 8.180 nan 0.000 0.576 114 A N 0.409 123.336 122.820 0.178 0.000 1.898 114 A HA -0.027 4.294 4.320 0.002 0.000 0.216 114 A C 2.062 179.797 177.584 0.252 0.000 1.181 114 A CA 1.991 54.152 52.037 0.207 0.000 0.620 114 A CB -1.165 17.928 19.000 0.155 0.000 0.819 114 A HN 0.165 nan 8.150 nan 0.000 0.442 115 A N -0.454 122.483 122.820 0.195 0.000 1.877 115 A HA -0.013 4.309 4.320 0.002 0.000 0.216 115 A C 2.229 180.012 177.584 0.332 0.000 1.186 115 A CA 1.808 54.014 52.037 0.282 0.000 0.620 115 A CB -0.983 18.170 19.000 0.255 0.000 0.822 115 A HN 0.374 nan 8.150 nan 0.000 0.443 116 V N -1.236 118.780 119.914 0.169 0.000 2.295 116 V HA -0.290 3.831 4.120 0.002 0.000 0.246 116 V C 2.369 178.425 176.094 -0.063 0.000 1.049 116 V CA 2.203 64.360 62.300 -0.238 0.000 1.024 116 V CB -1.053 30.552 31.823 -0.363 0.000 0.648 116 V HN 0.717 nan 8.190 nan 0.000 0.447 117 Y N 0.552 120.875 120.300 0.037 0.000 2.128 117 Y HA -0.260 4.290 4.550 0.001 0.000 0.284 117 Y C 2.233 178.172 175.900 0.066 0.000 1.154 117 Y CA 1.795 59.951 58.100 0.094 0.000 1.149 117 Y CB -0.332 38.211 38.460 0.138 0.000 0.976 117 Y HN 0.189 nan 8.280 nan 0.000 0.505 118 I N -0.021 120.557 120.570 0.014 0.000 2.202 118 I HA -0.280 3.892 4.170 0.002 0.000 0.242 118 I C 2.151 178.235 176.117 -0.056 0.000 1.091 118 I CA 1.979 63.231 61.300 -0.079 0.000 1.368 118 I CB -0.460 37.581 38.000 0.068 0.000 1.058 118 I HN 0.209 nan 8.210 nan 0.000 0.410 119 D N 0.382 120.794 120.400 0.020 0.000 2.178 119 D HA -0.178 4.464 4.640 0.002 0.000 0.201 119 D C 2.105 178.390 176.300 -0.024 0.000 0.980 119 D CA 1.398 55.415 54.000 0.028 0.000 0.842 119 D CB 0.107 40.923 40.800 0.026 0.000 0.948 119 D HN 0.298 nan 8.370 nan 0.000 0.472 120 S N -1.430 114.223 115.700 -0.078 0.000 2.603 120 S HA 0.227 4.698 4.470 0.002 0.000 0.220 120 S C 1.532 176.059 174.600 -0.121 0.000 0.967 120 S CA 0.412 58.556 58.200 -0.093 0.000 0.920 120 S CB 0.150 63.319 63.200 -0.052 0.000 0.773 120 S HN 0.420 nan 8.310 nan 0.000 0.529 121 G N 2.183 110.898 108.800 -0.140 0.000 2.165 121 G HA2 -0.253 3.708 3.960 0.002 0.000 0.226 121 G HA3 -0.253 3.708 3.960 0.002 0.000 0.226 121 G C 0.161 174.916 174.900 -0.242 0.000 1.035 121 G CA -0.371 44.638 45.100 -0.151 0.000 0.744 121 G HN 0.564 nan 8.290 nan 0.000 0.501 122 R N -1.101 119.104 120.500 -0.491 0.000 3.336 122 R HA -0.172 4.170 4.340 0.002 0.000 0.260 122 R C -0.397 175.663 176.300 -0.399 0.000 1.032 122 R CA 1.011 56.504 56.100 -1.012 0.000 0.693 122 R CB -1.486 28.463 30.300 -0.585 0.000 1.134 122 R HN 0.463 nan 8.270 nan 0.000 0.433 123 D N 0.090 120.413 120.400 -0.127 0.000 2.456 123 D HA 0.361 5.002 4.640 0.002 0.000 0.219 123 D C 1.092 177.635 176.300 0.406 0.000 1.126 123 D CA 0.487 54.580 54.000 0.155 0.000 0.890 123 D CB 0.965 41.845 40.800 0.134 0.000 1.025 123 D HN 0.343 nan 8.370 nan 0.000 0.511 124 A N 4.520 127.631 122.820 0.484 0.000 1.930 124 A HA -0.196 4.126 4.320 0.002 0.000 0.217 124 A C 1.925 179.684 177.584 0.292 0.000 1.175 124 A CA 0.941 53.262 52.037 0.472 0.000 0.627 124 A CB -0.125 19.099 19.000 0.372 0.000 0.815 124 A HN 0.499 nan 8.150 nan 0.000 0.443 125 N N -0.894 117.934 118.700 0.213 0.000 2.142 125 N HA -0.131 4.611 4.740 0.002 0.000 0.186 125 N C 1.472 177.003 175.510 0.034 0.000 1.023 125 N CA 1.562 54.675 53.050 0.105 0.000 0.852 125 N CB -0.606 37.950 38.487 0.116 0.000 0.998 125 N HN 0.540 nan 8.380 nan 0.000 0.424 126 F N 2.118 122.067 119.950 -0.003 0.000 2.113 126 F HA -0.115 4.413 4.527 0.002 0.000 0.297 126 F C 2.182 177.933 175.800 -0.082 0.000 1.103 126 F CA 1.282 59.260 58.000 -0.037 0.000 1.248 126 F CB -0.720 38.270 39.000 -0.016 0.000 0.999 126 F HN -0.070 nan 8.300 nan 0.000 0.475 127 T N 0.907 115.393 114.554 -0.114 0.000 2.788 127 T HA -0.187 4.164 4.350 0.002 0.000 0.268 127 T C 2.126 176.459 174.700 -0.611 0.000 1.044 127 T CA 1.467 63.468 62.100 -0.165 0.000 1.139 127 T CB -0.369 68.702 68.868 0.339 0.000 0.867 127 T HN 0.272 nan 8.240 nan 0.000 0.454 128 R N 0.960 120.912 120.500 -0.912 0.000 2.073 128 R HA -0.119 4.223 4.340 0.002 0.000 0.234 128 R C 2.261 177.770 176.300 -1.317 0.000 1.134 128 R CA 1.346 56.355 56.100 -1.819 0.000 0.952 128 R CB -0.084 29.440 30.300 -1.293 0.000 0.850 128 R HN 0.241 nan 8.270 nan 0.000 0.433 129 E N 0.883 120.622 120.200 -0.768 0.000 2.085 129 E HA -0.209 4.142 4.350 0.002 0.000 0.194 129 E C 1.954 178.304 176.600 -0.417 0.000 0.994 129 E CA 0.859 56.975 56.400 -0.473 0.000 0.801 129 E CB -0.385 29.156 29.700 -0.265 0.000 0.743 129 E HN 0.260 nan 8.360 nan 0.000 0.453 130 L N 0.145 121.042 121.223 -0.543 0.000 2.083 130 L HA -0.110 4.231 4.340 0.002 0.000 0.209 130 L C 2.199 178.930 176.870 -0.232 0.000 1.083 130 L CA 1.333 55.950 54.840 -0.370 0.000 0.752 130 L CB -0.548 41.242 42.059 -0.450 0.000 0.899 130 L HN 0.032 nan 8.230 nan 0.000 0.433 131 F N -1.441 118.125 119.950 -0.640 0.000 2.146 131 F HA -0.247 4.282 4.527 0.003 0.000 0.298 131 F C 2.036 177.662 175.800 -0.290 0.000 1.096 131 F CA 1.460 58.998 58.000 -0.769 0.000 1.275 131 F CB -0.289 38.017 39.000 -1.157 0.000 1.008 131 F HN 0.113 nan 8.300 nan 0.000 0.480 132 Y N 0.934 121.095 120.300 -0.231 0.000 2.242 132 Y HA -0.138 4.413 4.550 0.002 0.000 0.291 132 Y C 2.345 178.101 175.900 -0.240 0.000 1.137 132 Y CA 0.914 58.901 58.100 -0.188 0.000 1.181 132 Y CB -1.289 37.088 38.460 -0.138 0.000 0.989 132 Y HN 0.078 nan 8.280 nan 0.000 0.527 133 K N -0.071 120.278 120.400 -0.086 0.000 2.113 133 K HA -0.181 4.141 4.320 0.002 0.000 0.208 133 K C 1.967 178.430 176.600 -0.228 0.000 1.047 133 K CA 1.526 57.737 56.287 -0.127 0.000 0.928 133 K CB -0.360 32.069 32.500 -0.118 0.000 0.716 133 K HN 0.290 nan 8.250 nan 0.000 0.446 134 L N -1.283 119.679 121.223 -0.436 0.000 2.202 134 L HA -0.004 4.337 4.340 0.002 0.000 0.205 134 L C 1.292 177.704 176.870 -0.763 0.000 1.083 134 L CA 0.743 55.135 54.840 -0.747 0.000 0.790 134 L CB 0.105 41.385 42.059 -1.298 0.000 0.942 134 L HN 0.076 nan 8.230 nan 0.000 0.452 135 F N -1.487 118.300 119.950 -0.272 0.000 2.746 135 F HA 0.199 4.728 4.527 0.002 0.000 0.320 135 F C 2.004 177.720 175.800 -0.139 0.000 1.097 135 F CA -0.572 57.272 58.000 -0.259 0.000 1.195 135 F CB -0.211 38.480 39.000 -0.514 0.000 1.056 135 F HN -0.182 nan 8.300 nan 0.000 0.562 136 K N 1.464 121.865 120.400 0.001 0.000 2.044 136 K HA -0.253 4.068 4.320 0.002 0.000 0.210 136 K C 2.060 178.598 176.600 -0.103 0.000 1.049 136 K CA 2.072 58.294 56.287 -0.108 0.000 0.927 136 K CB -0.123 32.238 32.500 -0.232 0.000 0.713 136 K HN 0.332 nan 8.250 nan 0.000 0.443 137 E N 0.183 120.338 120.200 -0.075 0.000 2.058 137 E HA -0.232 4.120 4.350 0.002 0.000 0.194 137 E C 1.433 178.033 176.600 -0.000 0.000 0.997 137 E CA 1.863 58.226 56.400 -0.061 0.000 0.801 137 E CB 0.014 29.687 29.700 -0.044 0.000 0.746 137 E HN 0.341 nan 8.360 nan 0.000 0.450 138 D N 0.008 120.450 120.400 0.070 0.000 2.144 138 D HA -0.101 4.540 4.640 0.002 0.000 0.200 138 D C 1.967 178.405 176.300 0.230 0.000 0.978 138 D CA 0.755 54.842 54.000 0.145 0.000 0.833 138 D CB -0.084 40.814 40.800 0.164 0.000 0.961 138 D HN 0.284 nan 8.370 nan 0.000 0.470 139 I N 0.385 121.089 120.570 0.223 0.000 2.202 139 I HA -0.194 3.978 4.170 0.002 0.000 0.242 139 I C 2.271 178.418 176.117 0.050 0.000 1.091 139 I CA 0.648 62.077 61.300 0.216 0.000 1.368 139 I CB -0.081 38.045 38.000 0.210 0.000 1.058 139 I HN -0.034 nan 8.210 nan 0.000 0.410 140 L N -0.440 120.752 121.223 -0.051 0.000 2.131 140 L HA -0.169 4.172 4.340 0.002 0.000 0.210 140 L C 2.603 179.444 176.870 -0.047 0.000 1.092 140 L CA 0.944 55.710 54.840 -0.123 0.000 0.759 140 L CB -0.620 41.257 42.059 -0.304 0.000 0.903 140 L HN 0.186 nan 8.230 nan 0.000 0.435 141 S N -0.001 115.694 115.700 -0.010 0.000 2.368 141 S HA -0.110 4.362 4.470 0.002 0.000 0.224 141 S C 2.219 176.834 174.600 0.026 0.000 1.029 141 S CA 1.195 59.402 58.200 0.012 0.000 0.988 141 S CB -0.137 63.084 63.200 0.035 0.000 0.838 141 S HN 0.491 nan 8.310 nan 0.000 0.462 142 A N 1.254 124.109 122.820 0.058 0.000 1.933 142 A HA -0.026 4.295 4.320 0.002 0.000 0.218 142 A C 2.023 179.588 177.584 -0.032 0.000 1.175 142 A CA 1.101 53.152 52.037 0.023 0.000 0.628 142 A CB -0.635 18.390 19.000 0.042 0.000 0.814 142 A HN 0.504 nan 8.150 nan 0.000 0.444 143 I N -0.905 119.661 120.570 -0.006 0.000 2.252 143 I HA -0.213 3.958 4.170 0.002 0.000 0.245 143 I C 2.593 178.737 176.117 0.045 0.000 1.102 143 I CA 1.447 62.762 61.300 0.025 0.000 1.385 143 I CB -0.274 37.758 38.000 0.053 0.000 1.064 143 I HN 0.313 nan 8.210 nan 0.000 0.414 144 K N 1.253 121.670 120.400 0.028 0.000 2.057 144 K HA -0.178 4.143 4.320 0.002 0.000 0.207 144 K C 1.582 178.192 176.600 0.017 0.000 1.049 144 K CA 1.497 57.802 56.287 0.030 0.000 0.931 144 K CB 0.008 32.515 32.500 0.012 0.000 0.714 144 K HN 0.370 nan 8.250 nan 0.000 0.440 145 E N -0.595 119.600 120.200 -0.008 0.000 2.511 145 E HA 0.018 4.369 4.350 0.002 0.000 0.196 145 E C 0.490 177.051 176.600 -0.064 0.000 1.066 145 E CA 0.285 56.666 56.400 -0.032 0.000 0.871 145 E CB 0.098 29.775 29.700 -0.038 0.000 0.863 145 E HN 0.511 nan 8.360 nan 0.000 0.520 146 G N 2.613 111.380 108.800 -0.056 0.000 2.323 146 G HA2 -0.363 3.598 3.960 0.002 0.000 0.292 146 G HA3 -0.363 3.598 3.960 0.002 0.000 0.292 146 G C -0.107 174.670 174.900 -0.204 0.000 1.040 146 G CA 0.077 45.114 45.100 -0.105 0.000 0.942 146 G HN 0.201 nan 8.290 nan 0.000 0.506 147 R N -0.530 119.808 120.500 -0.270 0.000 2.449 147 R HA 0.436 4.777 4.340 0.002 0.000 0.296 147 R C 0.776 176.739 176.300 -0.562 0.000 1.047 147 R CA 0.639 56.431 56.100 -0.513 0.000 1.018 147 R CB 0.855 30.690 30.300 -0.775 0.000 0.962 147 R HN 0.694 nan 8.270 nan 0.000 0.428 148 V N -0.796 118.827 119.914 -0.484 0.000 3.182 148 V HA 0.473 4.595 4.120 0.002 0.000 0.308 148 V C -0.489 175.479 176.094 -0.210 0.000 1.240 148 V CA -1.408 60.723 62.300 -0.282 0.000 1.063 148 V CB 1.958 33.648 31.823 -0.221 0.000 1.076 148 V HN 0.565 nan 8.190 nan 0.000 0.446 149 K N 0.961 121.313 120.400 -0.080 0.000 2.355 149 K HA 0.234 4.555 4.320 0.002 0.000 0.270 149 K C -0.025 176.499 176.600 -0.126 0.000 1.003 149 K CA -0.338 55.917 56.287 -0.053 0.000 0.957 149 K CB 0.622 33.093 32.500 -0.048 0.000 0.939 149 K HN 0.717 nan 8.250 nan 0.000 0.482 150 K N 3.300 123.636 120.400 -0.107 0.000 2.511 150 K HA -0.105 4.216 4.320 0.002 0.000 0.280 150 K C 0.190 176.673 176.600 -0.195 0.000 1.008 150 K CA 0.273 56.486 56.287 -0.123 0.000 1.050 150 K CB 0.314 32.766 32.500 -0.080 0.000 0.889 150 K HN 0.593 nan 8.250 nan 0.000 0.484 151 D N 2.970 123.254 120.400 -0.193 0.000 2.377 151 D HA -0.065 4.576 4.640 0.002 0.000 0.245 151 D C 0.791 176.956 176.300 -0.225 0.000 1.196 151 D CA -0.192 53.648 54.000 -0.267 0.000 0.962 151 D CB 0.319 41.022 40.800 -0.161 0.000 1.127 151 D HN 0.480 nan 8.370 nan 0.000 0.471 152 Y N 0.185 120.480 120.300 -0.008 0.000 2.145 152 Y HA -0.143 4.408 4.550 0.002 0.000 0.286 152 Y C 2.618 178.540 175.900 0.038 0.000 1.145 152 Y CA 1.214 59.322 58.100 0.015 0.000 1.148 152 Y CB -0.536 37.937 38.460 0.022 0.000 0.981 152 Y HN 0.367 nan 8.280 nan 0.000 0.507 153 K N -0.736 119.773 120.400 0.181 0.000 2.103 153 K HA -0.146 4.176 4.320 0.002 0.000 0.207 153 K C 2.006 178.675 176.600 0.115 0.000 1.048 153 K CA 1.908 58.291 56.287 0.160 0.000 0.930 153 K CB -0.475 32.052 32.500 0.045 0.000 0.716 153 K HN 0.255 nan 8.250 nan 0.000 0.444 154 T N 1.599 116.182 114.554 0.049 0.000 2.777 154 T HA -0.045 4.307 4.350 0.002 0.000 0.266 154 T C 1.911 176.633 174.700 0.037 0.000 1.040 154 T CA 0.931 63.046 62.100 0.025 0.000 1.141 154 T CB -0.118 68.738 68.868 -0.020 0.000 0.868 154 T HN 0.129 nan 8.240 nan 0.000 0.444 155 I N 0.666 121.261 120.570 0.042 0.000 2.226 155 I HA -0.125 4.046 4.170 0.002 0.000 0.245 155 I C 2.277 178.437 176.117 0.073 0.000 1.100 155 I CA 0.744 62.073 61.300 0.048 0.000 1.374 155 I CB -0.293 37.745 38.000 0.064 0.000 1.057 155 I HN 0.175 nan 8.210 nan 0.000 0.413 156 L N 1.330 122.620 121.223 0.111 0.000 1.994 156 L HA -0.262 4.079 4.340 0.002 0.000 0.208 156 L C 2.683 179.612 176.870 0.098 0.000 1.071 156 L CA 2.139 57.046 54.840 0.111 0.000 0.745 156 L CB -0.939 41.208 42.059 0.148 0.000 0.892 156 L HN 0.405 nan 8.230 nan 0.000 0.431 157 Q N -1.081 118.783 119.800 0.107 0.000 2.181 157 Q HA -0.247 4.095 4.340 0.002 0.000 0.205 157 Q C 1.803 177.843 176.000 0.066 0.000 0.980 157 Q CA 2.075 57.935 55.803 0.096 0.000 0.862 157 Q CB -0.593 28.204 28.738 0.098 0.000 0.905 157 Q HN 0.662 nan 8.270 nan 0.000 0.429 158 E N 0.851 121.078 120.200 0.046 0.000 2.072 158 E HA -0.080 4.271 4.350 0.002 0.000 0.190 158 E C 2.033 178.637 176.600 0.006 0.000 0.982 158 E CA 1.153 57.566 56.400 0.022 0.000 0.803 158 E CB -0.041 29.665 29.700 0.011 0.000 0.755 158 E HN 0.441 nan 8.360 nan 0.000 0.453 159 I N 1.254 121.828 120.570 0.007 0.000 2.179 159 I HA -0.252 3.919 4.170 0.002 0.000 0.242 159 I C 2.802 178.889 176.117 -0.049 0.000 1.088 159 I CA 1.614 62.894 61.300 -0.033 0.000 1.357 159 I CB -0.526 37.461 38.000 -0.022 0.000 1.051 159 I HN 0.251 nan 8.210 nan 0.000 0.409 160 T N -1.896 112.687 114.554 0.048 0.000 2.951 160 T HA -0.215 4.137 4.350 0.002 0.000 0.268 160 T C 1.731 176.509 174.700 0.129 0.000 1.073 160 T CA 1.161 63.358 62.100 0.162 0.000 1.134 160 T CB -0.206 68.820 68.868 0.264 0.000 0.884 160 T HN 0.224 nan 8.240 nan 0.000 0.479 161 Q N 1.620 121.462 119.800 0.069 0.000 2.046 161 Q HA 0.034 4.375 4.340 0.002 0.000 0.200 161 Q C 2.336 178.342 176.000 0.010 0.000 0.975 161 Q CA 1.641 57.477 55.803 0.054 0.000 0.836 161 Q CB -0.284 28.476 28.738 0.038 0.000 0.896 161 Q HN 0.640 nan 8.270 nan 0.000 0.428 162 K N -0.349 120.029 120.400 -0.037 0.000 2.057 162 K HA -0.173 4.148 4.320 0.002 0.000 0.206 162 K C 2.269 178.783 176.600 -0.144 0.000 1.050 162 K CA 1.298 57.540 56.287 -0.075 0.000 0.935 162 K CB -0.124 32.325 32.500 -0.085 0.000 0.715 162 K HN 0.116 nan 8.250 nan 0.000 0.439 163 R N -0.937 119.403 120.500 -0.267 0.000 2.062 163 R HA -0.079 4.262 4.340 0.002 0.000 0.229 163 R C 0.958 176.940 176.300 -0.531 0.000 1.128 163 R CA 1.443 57.207 56.100 -0.560 0.000 0.960 163 R CB 0.106 29.775 30.300 -1.051 0.000 0.855 163 R HN 0.342 nan 8.270 nan 0.000 0.432 164 W N 0.239 121.550 121.300 0.018 0.000 2.684 164 W HA 0.326 4.987 4.660 0.002 0.000 0.381 164 W C -0.263 176.264 176.519 0.014 0.000 0.975 164 W CA -0.584 56.773 57.345 0.020 0.000 1.789 164 W CB 0.403 29.880 29.460 0.028 0.000 1.161 164 W HN 0.075 nan 8.180 nan 0.000 0.564 165 K N 1.479 121.976 120.400 0.162 0.000 3.077 165 K HA -0.240 4.081 4.320 0.002 0.000 0.264 165 K C -0.273 176.401 176.600 0.123 0.000 1.008 165 K CA 1.102 57.456 56.287 0.111 0.000 0.740 165 K CB -1.124 31.426 32.500 0.083 0.000 1.273 165 K HN 0.339 nan 8.250 nan 0.000 0.477 166 E N -0.490 119.804 120.200 0.157 0.000 2.433 166 E HA 0.424 4.776 4.350 0.002 0.000 0.278 166 E C -0.780 175.894 176.600 0.123 0.000 0.976 166 E CA -1.135 55.339 56.400 0.124 0.000 0.793 166 E CB 1.879 31.651 29.700 0.120 0.000 1.311 166 E HN 0.081 nan 8.360 nan 0.000 0.460 167 R N 0.886 121.439 120.500 0.088 0.000 2.732 167 R HA 0.481 4.822 4.340 0.002 0.000 0.278 167 R C -2.420 173.917 176.300 0.061 0.000 0.976 167 R CA -1.908 54.244 56.100 0.087 0.000 0.963 167 R CB 0.905 31.254 30.300 0.082 0.000 1.150 167 R HN 0.235 nan 8.270 nan 0.000 0.478 168 P HA 0.007 nan 4.420 nan 0.000 0.271 168 P C -1.049 176.182 177.300 -0.116 0.000 1.233 168 P CA -0.061 62.991 63.100 -0.080 0.000 0.789 168 P CB 0.563 32.175 31.700 -0.148 0.000 0.951 169 E N -0.029 120.006 120.200 -0.276 0.000 2.272 169 E HA 0.439 4.790 4.350 0.002 0.000 0.269 169 E C -1.202 175.197 176.600 -0.334 0.000 0.877 169 E CA -0.499 55.809 56.400 -0.154 0.000 0.755 169 E CB 1.356 31.011 29.700 -0.074 0.000 1.192 169 E HN 0.354 nan 8.360 nan 0.000 0.422 170 Y N 0.656 120.961 120.300 0.009 0.000 2.499 170 Y HA 0.530 5.081 4.550 0.002 0.000 0.347 170 Y C -0.082 175.822 175.900 0.006 0.000 0.987 170 Y CA -1.095 57.010 58.100 0.009 0.000 1.044 170 Y CB 1.864 40.328 38.460 0.006 0.000 1.245 170 Y HN 0.433 nan 8.280 nan 0.000 0.461 171 R N 1.333 121.929 120.500 0.160 0.000 2.626 171 R HA 0.653 4.995 4.340 0.002 0.000 0.274 171 R C -2.151 174.207 176.300 0.096 0.000 1.031 171 R CA -1.093 55.066 56.100 0.099 0.000 0.898 171 R CB 1.533 31.866 30.300 0.055 0.000 1.222 171 R HN 0.596 nan 8.270 nan 0.000 0.455 172 L N 4.242 125.515 121.223 0.082 0.000 2.385 172 L HA 0.167 4.509 4.340 0.002 0.000 0.281 172 L C 0.526 177.442 176.870 0.077 0.000 1.106 172 L CA -0.170 54.726 54.840 0.092 0.000 0.856 172 L CB 0.468 42.584 42.059 0.096 0.000 1.186 172 L HN 0.825 nan 8.230 nan 0.000 0.453 173 I N 2.302 122.918 120.570 0.076 0.000 2.277 173 I HA 0.021 4.193 4.170 0.002 0.000 0.243 173 I C 0.918 177.063 176.117 0.047 0.000 1.094 173 I CA 1.210 62.542 61.300 0.053 0.000 1.393 173 I CB -0.892 37.136 38.000 0.047 0.000 1.078 173 I HN 0.810 nan 8.210 nan 0.000 0.417 174 S N -0.816 114.918 115.700 0.058 0.000 2.578 174 S HA 0.555 5.027 4.470 0.002 0.000 0.272 174 S C -1.122 173.490 174.600 0.020 0.000 1.145 174 S CA -0.750 57.469 58.200 0.033 0.000 0.835 174 S CB 2.297 65.503 63.200 0.011 0.000 1.104 174 S HN -0.077 nan 8.310 nan 0.000 0.458 175 V N 1.687 121.581 119.914 -0.033 0.000 2.760 175 V HA 0.921 5.042 4.120 0.002 0.000 0.309 175 V C -1.282 174.716 176.094 -0.160 0.000 1.077 175 V CA 0.024 62.225 62.300 -0.165 0.000 0.910 175 V CB 1.444 33.181 31.823 -0.143 0.000 1.008 175 V HN 1.295 nan 8.190 nan 0.000 0.424 176 E N 4.531 124.594 120.200 -0.229 0.000 2.449 176 E HA 0.810 5.161 4.350 0.002 0.000 0.278 176 E C -0.131 176.377 176.600 -0.154 0.000 1.059 176 E CA -0.501 55.815 56.400 -0.139 0.000 0.854 176 E CB 1.768 31.413 29.700 -0.091 0.000 1.465 176 E HN 1.962 nan 8.360 nan 0.000 0.462 177 G N 0.125 108.868 108.800 -0.095 0.000 2.710 177 G HA2 -0.078 3.883 3.960 0.002 0.000 0.668 177 G HA3 -0.078 3.883 3.960 0.002 0.000 0.668 177 G C -2.753 172.098 174.900 -0.081 0.000 1.320 177 G CA -0.559 44.480 45.100 -0.101 0.000 0.860 177 G HN 0.554 nan 8.290 nan 0.000 0.538 178 P HA 0.250 nan 4.420 nan 0.000 0.267 178 P C 0.813 178.095 177.300 -0.031 0.000 1.200 178 P CA -0.008 63.006 63.100 -0.143 0.000 0.772 178 P CB 0.122 31.598 31.700 -0.374 0.000 0.855 179 H N 0.774 119.844 119.070 0.001 0.000 2.518 179 H HA -0.135 4.422 4.556 0.002 0.000 0.289 179 H C 1.396 176.771 175.328 0.078 0.000 1.051 179 H CA 0.593 56.663 56.048 0.037 0.000 1.280 179 H CB 0.076 29.884 29.762 0.077 0.000 1.380 179 H HN 0.595 nan 8.280 nan 0.000 0.566 180 H N -0.713 118.429 119.070 0.120 0.000 2.586 180 H HA 0.254 4.812 4.556 0.002 0.000 0.273 180 H C 0.581 175.943 175.328 0.057 0.000 0.997 180 H CA 0.035 56.129 56.048 0.078 0.000 1.177 180 H CB 0.440 30.236 29.762 0.055 0.000 1.471 180 H HN 0.163 nan 8.280 nan 0.000 0.538 181 K N 1.420 121.649 120.400 -0.285 0.000 3.365 181 K HA 0.188 4.509 4.320 0.002 0.000 0.187 181 K C -0.710 175.795 176.600 -0.159 0.000 1.062 181 K CA -0.260 55.899 56.287 -0.214 0.000 0.882 181 K CB 0.792 33.096 32.500 -0.327 0.000 0.750 181 K HN 0.017 nan 8.250 nan 0.000 0.479 182 K N 1.129 121.451 120.400 -0.129 0.000 2.319 182 K HA 0.138 4.459 4.320 0.002 0.000 0.265 182 K C -0.346 176.048 176.600 -0.343 0.000 1.000 182 K CA 0.303 56.416 56.287 -0.290 0.000 0.943 182 K CB 0.736 32.958 32.500 -0.463 0.000 0.950 182 K HN 0.011 nan 8.250 nan 0.000 0.485 183 K N 2.363 122.480 120.400 -0.472 0.000 2.426 183 K HA 0.324 4.645 4.320 0.002 0.000 0.254 183 K C -1.287 175.037 176.600 -0.459 0.000 0.936 183 K CA -0.553 55.558 56.287 -0.293 0.000 0.801 183 K CB 0.933 33.349 32.500 -0.139 0.000 1.139 183 K HN 0.291 nan 8.250 nan 0.000 0.424 184 F N 3.189 123.139 119.950 0.000 0.000 2.480 184 F HA 0.527 5.055 4.527 0.002 0.000 0.329 184 F C 0.290 176.095 175.800 0.009 0.000 1.091 184 F CA -0.868 57.134 58.000 0.003 0.000 0.972 184 F CB 1.186 40.186 39.000 0.000 0.000 1.150 184 F HN 0.175 nan 8.300 nan 0.000 0.467 185 I N 3.417 124.092 120.570 0.175 0.000 2.410 185 I HA 0.487 4.658 4.170 0.002 0.000 0.286 185 I C -1.070 175.120 176.117 0.121 0.000 1.009 185 I CA -0.707 60.661 61.300 0.113 0.000 1.111 185 I CB 1.675 39.712 38.000 0.061 0.000 1.262 185 I HN 0.258 nan 8.210 nan 0.000 0.443 186 V N 5.394 125.378 119.914 0.116 0.000 2.864 186 V HA 0.438 4.559 4.120 0.002 0.000 0.314 186 V C -0.317 175.842 176.094 0.108 0.000 1.073 186 V CA -0.720 61.651 62.300 0.120 0.000 0.956 186 V CB 2.374 34.276 31.823 0.133 0.000 1.023 186 V HN 0.693 nan 8.190 nan 0.000 0.435 187 E N 1.731 121.993 120.200 0.103 0.000 2.171 187 E HA 0.727 5.078 4.350 0.002 0.000 0.271 187 E C -0.897 175.723 176.600 0.033 0.000 0.916 187 E CA -0.632 55.803 56.400 0.058 0.000 0.774 187 E CB 1.895 31.611 29.700 0.026 0.000 1.128 187 E HN 0.884 nan 8.360 nan 0.000 0.403 188 A N 4.409 127.206 122.820 -0.038 0.000 2.337 188 A HA 0.646 4.968 4.320 0.002 0.000 0.329 188 A C -1.029 176.427 177.584 -0.212 0.000 1.146 188 A CA -0.708 51.165 52.037 -0.273 0.000 0.800 188 A CB 0.930 19.808 19.000 -0.204 0.000 1.220 188 A HN 0.666 nan 8.150 nan 0.000 0.472 189 K N 0.567 120.797 120.400 -0.284 0.000 2.546 189 K HA 0.758 5.080 4.320 0.002 0.000 0.264 189 K C -2.028 174.491 176.600 -0.134 0.000 0.937 189 K CA -0.653 55.545 56.287 -0.149 0.000 0.833 189 K CB 1.863 34.293 32.500 -0.118 0.000 1.378 189 K HN 0.560 nan 8.250 nan 0.000 0.432 190 I N 2.290 122.820 120.570 -0.066 0.000 2.586 190 I HA 0.363 4.535 4.170 0.002 0.000 0.288 190 I C -0.641 175.363 176.117 -0.187 0.000 1.147 190 I CA 0.225 61.480 61.300 -0.075 0.000 1.047 190 I CB 1.549 39.590 38.000 0.067 0.000 1.244 190 I HN 0.846 nan 8.210 nan 0.000 0.429 191 K N 4.472 124.663 120.400 -0.349 0.000 1.867 191 K HA -0.290 4.031 4.320 0.002 0.000 0.140 191 K C 1.056 177.421 176.600 -0.392 0.000 1.408 191 K CA 2.025 58.017 56.287 -0.492 0.000 0.461 191 K CB -0.898 31.069 32.500 -0.890 0.000 0.594 191 K HN 0.857 nan 8.250 nan 0.000 0.888 192 E N 0.476 120.333 120.200 -0.572 0.000 2.435 192 E HA -0.047 4.305 4.350 0.002 0.000 0.195 192 E C 0.140 176.420 176.600 -0.534 0.000 1.029 192 E CA 0.589 56.654 56.400 -0.559 0.000 0.865 192 E CB -0.163 29.149 29.700 -0.646 0.000 0.833 192 E HN 0.407 nan 8.360 nan 0.000 0.510 193 Y N 1.578 121.801 120.300 -0.127 0.000 2.313 193 Y HA 0.456 5.007 4.550 0.002 0.000 0.332 193 Y C 0.417 176.270 175.900 -0.078 0.000 1.071 193 Y CA -0.757 57.300 58.100 -0.073 0.000 1.169 193 Y CB 0.947 39.388 38.460 -0.031 0.000 1.192 193 Y HN -0.181 nan 8.280 nan 0.000 0.487 194 R N 0.978 121.524 120.500 0.075 0.000 2.698 194 R HA 0.706 5.047 4.340 0.002 0.000 0.275 194 R C -1.095 175.219 176.300 0.024 0.000 1.001 194 R CA -0.953 55.157 56.100 0.016 0.000 0.896 194 R CB 2.449 32.737 30.300 -0.021 0.000 1.218 194 R HN 0.789 nan 8.270 nan 0.000 0.462 195 T N -1.020 113.539 114.554 0.008 0.000 2.883 195 T HA 0.590 4.942 4.350 0.002 0.000 0.301 195 T C -0.565 174.146 174.700 0.018 0.000 1.158 195 T CA -0.906 61.202 62.100 0.014 0.000 1.007 195 T CB 1.397 70.272 68.868 0.012 0.000 1.186 195 T HN 0.251 nan 8.240 nan 0.000 0.499 196 L N 0.715 121.951 121.223 0.022 0.000 2.334 196 L HA 0.829 5.171 4.340 0.002 0.000 0.273 196 L C 0.488 177.382 176.870 0.039 0.000 1.013 196 L CA -0.971 53.889 54.840 0.034 0.000 0.816 196 L CB 1.990 44.065 42.059 0.028 0.000 1.278 196 L HN 1.075 nan 8.230 nan 0.000 0.431 197 G N 0.917 109.751 108.800 0.058 0.000 2.638 197 G HA2 0.560 4.521 3.960 0.002 0.000 0.302 197 G HA3 0.560 4.521 3.960 0.002 0.000 0.302 197 G C -1.824 173.118 174.900 0.069 0.000 1.365 197 G CA -0.242 44.893 45.100 0.058 0.000 0.987 197 G HN 0.562 nan 8.290 nan 0.000 0.495 198 E N 0.357 120.593 120.200 0.061 0.000 2.266 198 E HA 0.732 5.083 4.350 0.002 0.000 0.268 198 E C -0.112 176.538 176.600 0.083 0.000 0.879 198 E CA -0.761 55.684 56.400 0.075 0.000 0.762 198 E CB 2.321 32.050 29.700 0.049 0.000 1.199 198 E HN 0.887 nan 8.360 nan 0.000 0.422 199 G N 1.819 110.694 108.800 0.125 0.000 2.488 199 G HA2 0.115 4.076 3.960 0.002 0.000 0.301 199 G HA3 0.115 4.076 3.960 0.002 0.000 0.301 199 G C -0.389 174.637 174.900 0.210 0.000 1.339 199 G CA -0.584 44.592 45.100 0.127 0.000 0.803 199 G HN 0.392 nan 8.290 nan 0.000 0.482 200 K N -0.436 120.070 120.400 0.176 0.000 2.487 200 K HA 0.170 4.492 4.320 0.002 0.000 0.192 200 K C 0.863 177.675 176.600 0.353 0.000 1.027 200 K CA 0.912 57.332 56.287 0.221 0.000 1.054 200 K CB 0.387 32.959 32.500 0.120 0.000 0.824 200 K HN 0.631 nan 8.250 nan 0.000 0.510 201 S N -0.932 114.887 115.700 0.199 0.000 2.607 201 S HA 0.369 4.841 4.470 0.002 0.000 0.273 201 S C 0.498 174.783 174.600 -0.526 0.000 1.148 201 S CA -0.982 57.083 58.200 -0.224 0.000 0.833 201 S CB 2.203 65.318 63.200 -0.142 0.000 1.130 201 S HN -0.101 nan 8.310 nan 0.000 0.470 202 K N 0.944 120.793 120.400 -0.918 0.000 2.002 202 K HA -0.104 4.217 4.320 0.002 0.000 0.209 202 K C 2.022 178.455 176.600 -0.279 0.000 1.048 202 K CA 1.596 57.533 56.287 -0.584 0.000 0.930 202 K CB -0.340 31.857 32.500 -0.505 0.000 0.714 202 K HN 0.671 nan 8.250 nan 0.000 0.438 203 K N 1.549 121.800 120.400 -0.248 0.000 2.063 203 K HA -0.244 4.077 4.320 0.002 0.000 0.208 203 K C 2.136 178.669 176.600 -0.111 0.000 1.048 203 K CA 1.788 57.969 56.287 -0.177 0.000 0.928 203 K CB 0.011 32.420 32.500 -0.151 0.000 0.713 203 K HN 0.159 nan 8.250 nan 0.000 0.442 204 E N -0.214 119.937 120.200 -0.082 0.000 2.077 204 E HA -0.204 4.147 4.350 0.002 0.000 0.193 204 E C 1.793 178.399 176.600 0.010 0.000 0.989 204 E CA 1.093 57.482 56.400 -0.017 0.000 0.800 204 E CB -0.160 29.544 29.700 0.008 0.000 0.746 204 E HN 0.435 nan 8.360 nan 0.000 0.452 205 A N 1.148 123.976 122.820 0.013 0.000 1.902 205 A HA -0.245 4.077 4.320 0.002 0.000 0.217 205 A C 1.928 179.544 177.584 0.052 0.000 1.181 205 A CA 1.799 53.869 52.037 0.055 0.000 0.623 205 A CB -0.587 18.471 19.000 0.097 0.000 0.818 205 A HN 0.366 nan 8.150 nan 0.000 0.443 206 E N -0.579 119.625 120.200 0.006 0.000 2.077 206 E HA -0.217 4.134 4.350 0.002 0.000 0.193 206 E C 2.288 178.931 176.600 0.072 0.000 0.989 206 E CA 1.201 57.609 56.400 0.015 0.000 0.800 206 E CB -0.168 29.371 29.700 -0.268 0.000 0.746 206 E HN 0.530 nan 8.360 nan 0.000 0.452 207 Q N 0.574 120.395 119.800 0.036 0.000 2.061 207 Q HA -0.144 4.197 4.340 0.002 0.000 0.204 207 Q C 2.152 178.213 176.000 0.102 0.000 0.984 207 Q CA 1.379 57.249 55.803 0.112 0.000 0.846 207 Q CB -0.256 28.551 28.738 0.115 0.000 0.902 207 Q HN 0.260 nan 8.270 nan 0.000 0.421 208 R N 0.020 120.552 120.500 0.053 0.000 2.092 208 R HA -0.038 4.303 4.340 0.002 0.000 0.231 208 R C 2.251 178.545 176.300 -0.009 0.000 1.119 208 R CA 1.093 57.189 56.100 -0.007 0.000 0.970 208 R CB -0.304 30.003 30.300 0.011 0.000 0.864 208 R HN 0.219 nan 8.270 nan 0.000 0.440 209 A N 1.039 123.896 122.820 0.061 0.000 1.898 209 A HA -0.069 4.252 4.320 0.002 0.000 0.216 209 A C 2.323 179.954 177.584 0.078 0.000 1.181 209 A CA 1.567 53.652 52.037 0.079 0.000 0.620 209 A CB -0.569 18.521 19.000 0.150 0.000 0.819 209 A HN 0.382 nan 8.150 nan 0.000 0.442 210 A N -0.201 122.710 122.820 0.152 0.000 1.898 210 A HA -0.157 4.164 4.320 0.002 0.000 0.216 210 A C 2.015 179.608 177.584 0.015 0.000 1.181 210 A CA 1.775 53.906 52.037 0.156 0.000 0.620 210 A CB -0.539 18.627 19.000 0.277 0.000 0.819 210 A HN 0.685 nan 8.150 nan 0.000 0.442 211 E N -0.289 119.819 120.200 -0.153 0.000 2.058 211 E HA -0.235 4.116 4.350 0.002 0.000 0.194 211 E C 1.761 178.208 176.600 -0.254 0.000 0.997 211 E CA 1.435 57.539 56.400 -0.494 0.000 0.801 211 E CB -0.094 29.034 29.700 -0.953 0.000 0.746 211 E HN 0.526 nan 8.360 nan 0.000 0.450 212 E N 0.494 120.604 120.200 -0.150 0.000 2.106 212 E HA -0.161 4.191 4.350 0.002 0.000 0.192 212 E C 2.138 178.706 176.600 -0.053 0.000 0.984 212 E CA 0.478 56.825 56.400 -0.088 0.000 0.806 212 E CB -0.340 29.329 29.700 -0.051 0.000 0.750 212 E HN 0.279 nan 8.360 nan 0.000 0.458 213 L N 1.202 122.406 121.223 -0.031 0.000 2.046 213 L HA -0.104 4.237 4.340 0.002 0.000 0.208 213 L C 2.178 179.030 176.870 -0.029 0.000 1.077 213 L CA 1.305 56.137 54.840 -0.013 0.000 0.747 213 L CB -0.564 41.498 42.059 0.004 0.000 0.896 213 L HN 0.045 nan 8.230 nan 0.000 0.432 214 I N -0.540 120.017 120.570 -0.023 0.000 2.208 214 I HA -0.374 3.797 4.170 0.002 0.000 0.245 214 I C 2.388 178.478 176.117 -0.044 0.000 1.097 214 I CA 1.535 62.825 61.300 -0.016 0.000 1.363 214 I CB -0.379 37.631 38.000 0.017 0.000 1.051 214 I HN 0.303 nan 8.210 nan 0.000 0.413 215 K N 0.573 120.940 120.400 -0.055 0.000 2.057 215 K HA -0.133 4.188 4.320 0.002 0.000 0.207 215 K C 2.122 178.685 176.600 -0.062 0.000 1.049 215 K CA 1.168 57.424 56.287 -0.052 0.000 0.931 215 K CB -0.192 32.276 32.500 -0.053 0.000 0.714 215 K HN 0.307 nan 8.250 nan 0.000 0.440 216 L N 0.985 122.165 121.223 -0.071 0.000 2.046 216 L HA -0.183 4.159 4.340 0.002 0.000 0.208 216 L C 2.257 178.999 176.870 -0.213 0.000 1.077 216 L CA 1.159 55.938 54.840 -0.101 0.000 0.747 216 L CB -0.347 41.669 42.059 -0.071 0.000 0.896 216 L HN 0.219 nan 8.230 nan 0.000 0.432 217 L N -0.910 120.181 121.223 -0.221 0.000 2.275 217 L HA -0.170 4.171 4.340 0.002 0.000 0.215 217 L C 2.281 179.059 176.870 -0.153 0.000 1.119 217 L CA 0.576 55.269 54.840 -0.246 0.000 0.790 217 L CB -0.318 41.657 42.059 -0.139 0.000 0.919 217 L HN 0.222 nan 8.230 nan 0.000 0.443 218 E N 0.405 120.543 120.200 -0.103 0.000 2.112 218 E HA -0.151 4.201 4.350 0.002 0.000 0.190 218 E C 2.049 178.615 176.600 -0.058 0.000 0.979 218 E CA 0.812 57.170 56.400 -0.069 0.000 0.814 218 E CB 0.123 29.796 29.700 -0.045 0.000 0.762 218 E HN 0.380 nan 8.360 nan 0.000 0.460 219 E N -0.384 119.781 120.200 -0.058 0.000 2.110 219 E HA -0.029 4.323 4.350 0.002 0.000 0.193 219 E C 0.331 176.918 176.600 -0.021 0.000 0.988 219 E CA 0.721 57.102 56.400 -0.031 0.000 0.804 219 E CB 0.185 29.874 29.700 -0.019 0.000 0.745 219 E HN -0.003 nan 8.360 nan 0.000 0.458 220 S N 0.000 115.674 115.700 -0.044 0.000 2.498 220 S HA 0.000 4.471 4.470 0.002 0.000 0.327 220 S CA 0.000 58.201 58.200 0.001 0.000 1.107 220 S CB 0.000 63.248 63.200 0.081 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517