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 3lsz_1_B DATA FIRST_RESID 2 DATA SEQUENCE LKIYGVYRSR ASRPLWLLAE LDLPFEHVPV IQANRVAHPH GPEAPLNTAS DATA SEQUENCE AAYLAVNPLG QIPCLEEEGL ILTESLAITL HIARTQGGQL GPRSEPEDAL DATA SEQUENCE XVSWSLFAAT AVEPPALEIQ LIQRSGGGTS PEGQAAIAIA AERLRRPLAR DATA SEQUENCE LERHFAAEDY LVGGRFTVAD LNLAETLRYG QAHPALLEPF PAVAAWLDRC DATA SEQUENCE QSRPAFRLXX ERRAAEGHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.960 176.870 0.149 0.000 1.165 2 L CA 0.000 54.913 54.840 0.123 0.000 0.813 2 L CB 0.000 42.131 42.059 0.120 0.000 0.961 3 K N 6.170 126.640 120.400 0.117 0.000 2.270 3 K HA 0.732 5.052 4.320 0.001 0.000 0.255 3 K C -1.183 175.447 176.600 0.050 0.000 0.936 3 K CA -0.893 55.427 56.287 0.054 0.000 0.809 3 K CB 2.466 34.922 32.500 -0.075 0.000 1.131 3 K HN 0.380 nan 8.250 nan 0.000 0.427 4 I N 3.617 124.220 120.570 0.055 0.000 2.389 4 I HA 0.265 4.436 4.170 0.001 0.000 0.288 4 I C -0.771 175.399 176.117 0.087 0.000 0.999 4 I CA -0.770 60.583 61.300 0.089 0.000 1.129 4 I CB 0.915 38.917 38.000 0.003 0.000 1.288 4 I HN 0.537 nan 8.210 nan 0.000 0.444 5 Y N 3.546 123.956 120.300 0.184 0.000 2.328 5 Y HA 0.672 5.223 4.550 0.001 0.000 0.337 5 Y C 0.923 176.889 175.900 0.110 0.000 1.008 5 Y CA -0.388 57.815 58.100 0.171 0.000 1.129 5 Y CB 1.916 40.532 38.460 0.259 0.000 1.185 5 Y HN 0.766 nan 8.280 nan 0.000 0.476 6 G N 0.937 109.860 108.800 0.206 0.000 2.521 6 G HA2 0.201 4.162 3.960 0.001 0.000 0.589 6 G HA3 0.201 4.162 3.960 0.001 0.000 0.589 6 G C -1.106 173.899 174.900 0.175 0.000 1.501 6 G CA -0.825 44.349 45.100 0.123 0.000 0.887 6 G HN 0.856 nan 8.290 nan 0.000 0.654 7 V N 0.918 120.898 119.914 0.109 0.000 3.185 7 V HA 0.434 4.554 4.120 0.001 0.000 0.305 7 V C 1.564 177.734 176.094 0.125 0.000 1.090 7 V CA 0.018 62.407 62.300 0.149 0.000 1.107 7 V CB 0.403 32.312 31.823 0.143 0.000 1.061 7 V HN 0.756 nan 8.190 nan 0.000 0.480 8 Y N 0.810 121.220 120.300 0.183 0.000 2.207 8 Y HA -0.018 4.533 4.550 0.001 0.000 0.287 8 Y C 2.274 178.223 175.900 0.081 0.000 1.156 8 Y CA 1.691 59.859 58.100 0.113 0.000 1.182 8 Y CB -0.143 38.367 38.460 0.082 0.000 0.979 8 Y HN 0.528 nan 8.280 nan 0.000 0.521 9 R N 1.167 121.807 120.500 0.233 0.000 4.792 9 R HA 0.143 4.484 4.340 0.001 0.000 0.205 9 R C -0.208 176.182 176.300 0.149 0.000 1.875 9 R CA 0.339 56.542 56.100 0.172 0.000 1.588 9 R CB -0.456 29.947 30.300 0.171 0.000 1.401 9 R HN 0.213 nan 8.270 nan 0.000 0.834 10 S N -2.217 113.563 115.700 0.133 0.000 2.683 10 S HA 0.227 4.697 4.470 0.001 0.000 0.269 10 S C 0.379 175.046 174.600 0.112 0.000 1.165 10 S CA -1.138 57.138 58.200 0.128 0.000 0.840 10 S CB 1.108 64.373 63.200 0.108 0.000 1.169 10 S HN 0.280 nan 8.310 nan 0.000 0.490 11 R N 0.212 120.785 120.500 0.122 0.000 2.328 11 R HA 0.096 4.437 4.340 0.001 0.000 0.207 11 R C 2.018 178.367 176.300 0.081 0.000 1.056 11 R CA 0.913 57.078 56.100 0.109 0.000 1.016 11 R CB -0.749 29.631 30.300 0.133 0.000 0.872 11 R HN 0.707 nan 8.270 nan 0.000 0.471 12 A N 0.962 123.820 122.820 0.063 0.000 2.172 12 A HA -0.133 4.187 4.320 0.001 0.000 0.216 12 A C 2.117 179.686 177.584 -0.025 0.000 1.154 12 A CA 1.403 53.449 52.037 0.014 0.000 0.701 12 A CB -0.327 18.672 19.000 -0.001 0.000 0.789 12 A HN 0.399 nan 8.150 nan 0.000 0.465 13 S N 0.112 115.835 115.700 0.038 0.000 2.419 13 S HA -0.207 4.263 4.470 0.001 0.000 0.233 13 S C 1.888 176.595 174.600 0.178 0.000 1.016 13 S CA 1.173 59.432 58.200 0.099 0.000 0.974 13 S CB -0.359 62.919 63.200 0.130 0.000 0.786 13 S HN 0.665 nan 8.310 nan 0.000 0.492 14 R N 2.030 122.615 120.500 0.142 0.000 2.061 14 R HA 0.047 4.387 4.340 0.001 0.000 0.230 14 R C -0.382 175.963 176.300 0.075 0.000 1.140 14 R CA 1.629 57.818 56.100 0.149 0.000 0.940 14 R CB -1.510 28.845 30.300 0.091 0.000 0.839 14 R HN 0.442 nan 8.270 nan 0.000 0.429 15 P HA -0.122 nan 4.420 nan 0.000 0.219 15 P C 1.212 178.443 177.300 -0.116 0.000 1.150 15 P CA 1.285 64.340 63.100 -0.075 0.000 0.814 15 P CB 0.023 31.666 31.700 -0.096 0.000 0.787 16 L N -1.779 119.389 121.223 -0.093 0.000 2.056 16 L HA -0.103 4.237 4.340 0.001 0.000 0.207 16 L C 2.780 179.750 176.870 0.167 0.000 1.078 16 L CA 1.343 56.135 54.840 -0.080 0.000 0.749 16 L CB -1.180 40.743 42.059 -0.227 0.000 0.901 16 L HN 0.080 nan 8.230 nan 0.000 0.433 17 W N 1.213 122.527 121.300 0.025 0.000 2.355 17 W HA -0.238 4.422 4.660 0.001 0.000 0.309 17 W C 2.247 178.809 176.519 0.071 0.000 1.206 17 W CA 1.455 58.849 57.345 0.081 0.000 1.284 17 W CB -0.766 28.778 29.460 0.140 0.000 1.145 17 W HN 0.093 nan 8.180 nan 0.000 0.502 18 L N 1.118 122.407 121.223 0.109 0.000 2.012 18 L HA -0.182 4.159 4.340 0.001 0.000 0.210 18 L C 2.486 179.361 176.870 0.008 0.000 1.073 18 L CA 2.135 56.945 54.840 -0.050 0.000 0.748 18 L CB -1.284 40.698 42.059 -0.128 0.000 0.891 18 L HN 0.057 nan 8.230 nan 0.000 0.431 19 L N -0.626 120.568 121.223 -0.050 0.000 2.131 19 L HA -0.154 4.187 4.340 0.001 0.000 0.210 19 L C 2.591 179.520 176.870 0.098 0.000 1.092 19 L CA 1.022 55.813 54.840 -0.082 0.000 0.759 19 L CB -0.814 40.983 42.059 -0.438 0.000 0.903 19 L HN 0.397 nan 8.230 nan 0.000 0.435 20 A N -0.635 122.291 122.820 0.177 0.000 2.015 20 A HA -0.149 4.172 4.320 0.001 0.000 0.219 20 A C 2.145 179.841 177.584 0.187 0.000 1.163 20 A CA 1.130 53.293 52.037 0.210 0.000 0.646 20 A CB -0.230 18.912 19.000 0.236 0.000 0.806 20 A HN 0.330 nan 8.150 nan 0.000 0.448 21 E N -0.360 119.961 120.200 0.202 0.000 2.274 21 E HA 0.028 4.379 4.350 0.001 0.000 0.194 21 E C 0.281 176.943 176.600 0.103 0.000 0.996 21 E CA 0.357 56.857 56.400 0.167 0.000 0.840 21 E CB -0.124 29.679 29.700 0.171 0.000 0.772 21 E HN 0.614 nan 8.360 nan 0.000 0.491 22 L N 0.399 121.675 121.223 0.087 0.000 2.334 22 L HA 0.297 4.638 4.340 0.001 0.000 0.270 22 L C 0.322 177.240 176.870 0.080 0.000 1.018 22 L CA -0.816 54.063 54.840 0.065 0.000 0.811 22 L CB 1.006 43.087 42.059 0.036 0.000 1.271 22 L HN -0.253 nan 8.230 nan 0.000 0.443 23 D N 1.974 122.413 120.400 0.065 0.000 2.943 23 D HA 0.344 4.985 4.640 0.001 0.000 0.249 23 D C -1.153 175.192 176.300 0.074 0.000 1.231 23 D CA -0.169 53.871 54.000 0.067 0.000 0.979 23 D CB 0.172 41.001 40.800 0.048 0.000 1.053 23 D HN 0.182 nan 8.370 nan 0.000 0.504 24 L N 2.560 123.848 121.223 0.108 0.000 2.376 24 L HA 0.591 4.932 4.340 0.001 0.000 0.275 24 L C -2.472 174.527 176.870 0.215 0.000 0.987 24 L CA -1.888 53.027 54.840 0.125 0.000 0.828 24 L CB 1.556 43.672 42.059 0.095 0.000 1.249 24 L HN 0.034 nan 8.230 nan 0.000 0.409 25 P HA 0.419 nan 4.420 nan 0.000 0.275 25 P C -1.341 176.104 177.300 0.241 0.000 1.228 25 P CA -0.006 63.172 63.100 0.131 0.000 0.786 25 P CB 0.895 32.626 31.700 0.051 0.000 0.927 26 F N -2.185 117.776 119.950 0.019 0.000 2.741 26 F HA 0.524 5.051 4.527 0.001 0.000 0.313 26 F C -1.217 174.592 175.800 0.016 0.000 1.153 26 F CA -1.314 56.694 58.000 0.013 0.000 0.931 26 F CB 1.512 40.516 39.000 0.006 0.000 1.335 26 F HN 0.257 nan 8.300 nan 0.000 0.460 27 E N 1.257 121.525 120.200 0.114 0.000 2.134 27 E HA 0.161 4.511 4.350 0.001 0.000 0.278 27 E C -1.530 175.137 176.600 0.111 0.000 0.959 27 E CA -0.595 55.795 56.400 -0.017 0.000 0.783 27 E CB 0.681 30.376 29.700 -0.008 0.000 1.095 27 E HN 0.809 nan 8.360 nan 0.000 0.399 28 H N 4.229 123.220 119.070 -0.132 0.000 2.594 28 H HA 0.300 4.857 4.556 0.001 0.000 0.304 28 H C -1.055 174.222 175.328 -0.085 0.000 1.068 28 H CA -0.879 55.167 56.048 -0.003 0.000 1.308 28 H CB 0.865 30.626 29.762 -0.002 0.000 1.409 28 H HN 0.201 nan 8.280 nan 0.000 0.460 29 V N 9.141 129.017 119.914 -0.063 0.000 2.304 29 V HA 0.178 4.298 4.120 0.001 0.000 0.269 29 V C -2.035 173.947 176.094 -0.187 0.000 1.036 29 V CA -1.638 60.537 62.300 -0.210 0.000 0.840 29 V CB 0.728 32.320 31.823 -0.386 0.000 1.036 29 V HN 0.778 nan 8.190 nan 0.000 0.466 30 P HA 0.163 nan 4.420 nan 0.000 0.271 30 P C -0.727 176.507 177.300 -0.110 0.000 1.233 30 P CA 0.215 63.162 63.100 -0.254 0.000 0.764 30 P CB 1.401 32.944 31.700 -0.262 0.000 0.825 31 V N 5.907 125.769 119.914 -0.087 0.000 2.531 31 V HA 0.310 4.431 4.120 0.001 0.000 0.301 31 V C 0.356 176.369 176.094 -0.135 0.000 1.034 31 V CA -0.798 61.401 62.300 -0.168 0.000 0.865 31 V CB 1.902 33.503 31.823 -0.369 0.000 0.995 31 V HN 0.449 nan 8.190 nan 0.000 0.424 32 I N 3.477 123.965 120.570 -0.136 0.000 2.676 32 I HA 0.510 4.680 4.170 0.001 0.000 0.309 32 I C 0.308 176.366 176.117 -0.098 0.000 0.990 32 I CA -0.259 60.987 61.300 -0.090 0.000 1.168 32 I CB 1.883 39.807 38.000 -0.126 0.000 1.343 32 I HN 0.695 nan 8.210 nan 0.000 0.482 33 Q N 4.594 124.367 119.800 -0.045 0.000 2.300 33 Q HA 0.299 4.640 4.340 0.001 0.000 0.280 33 Q C 1.129 177.093 176.000 -0.060 0.000 1.033 33 Q CA 0.745 56.528 55.803 -0.033 0.000 0.903 33 Q CB 0.759 29.503 28.738 0.011 0.000 1.195 33 Q HN 0.747 nan 8.270 nan 0.000 0.386 34 A N 3.832 126.613 122.820 -0.066 0.000 1.948 34 A HA -0.309 4.011 4.320 0.001 0.000 0.220 34 A C 1.558 179.088 177.584 -0.091 0.000 1.177 34 A CA 2.082 54.063 52.037 -0.094 0.000 0.636 34 A CB -0.912 18.029 19.000 -0.098 0.000 0.815 34 A HN 1.017 nan 8.150 nan 0.000 0.449 35 N N -1.226 117.440 118.700 -0.058 0.000 2.573 35 N HA -0.129 4.611 4.740 0.001 0.000 0.187 35 N C 1.295 176.763 175.510 -0.071 0.000 1.107 35 N CA 0.635 53.652 53.050 -0.055 0.000 0.918 35 N CB -0.186 38.290 38.487 -0.018 0.000 0.966 35 N HN 0.495 nan 8.380 nan 0.000 0.448 36 R N 0.326 120.785 120.500 -0.068 0.000 2.359 36 R HA 0.245 4.585 4.340 0.001 0.000 0.231 36 R C -0.629 175.598 176.300 -0.122 0.000 0.913 36 R CA -0.109 55.951 56.100 -0.067 0.000 1.075 36 R CB 0.899 31.190 30.300 -0.015 0.000 1.087 36 R HN 0.071 nan 8.270 nan 0.000 0.515 37 V N 0.402 120.228 119.914 -0.146 0.000 2.487 37 V HA 0.288 4.409 4.120 0.001 0.000 0.298 37 V C 0.912 176.893 176.094 -0.187 0.000 1.028 37 V CA -0.470 61.729 62.300 -0.168 0.000 0.860 37 V CB 1.590 33.316 31.823 -0.161 0.000 0.991 37 V HN 0.191 nan 8.190 nan 0.000 0.427 38 A N 3.441 126.123 122.820 -0.229 0.000 1.859 38 A HA -0.151 4.170 4.320 0.001 0.000 0.218 38 A C 1.007 178.305 177.584 -0.477 0.000 1.209 38 A CA 1.632 53.435 52.037 -0.389 0.000 0.639 38 A CB -0.394 18.329 19.000 -0.462 0.000 0.835 38 A HN 0.850 nan 8.150 nan 0.000 0.450 39 H N -0.722 118.318 119.070 -0.050 0.000 2.360 39 H HA 0.230 4.787 4.556 0.001 0.000 0.233 39 H C -1.904 173.392 175.328 -0.053 0.000 1.473 39 H CA -1.647 54.384 56.048 -0.029 0.000 1.352 39 H CB 0.323 30.084 29.762 -0.003 0.000 1.493 39 H HN 0.411 nan 8.280 nan 0.000 0.533 40 P HA -0.219 nan 4.420 nan 0.000 0.217 40 P C 1.149 178.365 177.300 -0.141 0.000 1.148 40 P CA 1.441 64.452 63.100 -0.148 0.000 0.828 40 P CB 0.420 31.963 31.700 -0.261 0.000 0.783 41 H N -0.320 118.776 119.070 0.043 0.000 2.502 41 H HA 0.126 4.682 4.556 0.001 0.000 0.283 41 H C 1.416 176.760 175.328 0.028 0.000 1.015 41 H CA 0.610 56.677 56.048 0.032 0.000 1.298 41 H CB -0.779 29.000 29.762 0.028 0.000 1.411 41 H HN 0.143 nan 8.280 nan 0.000 0.556 42 G N 2.345 111.232 108.800 0.143 0.000 2.257 42 G HA2 -0.064 3.896 3.960 0.001 0.000 0.235 42 G HA3 -0.064 3.896 3.960 0.001 0.000 0.235 42 G C -1.470 173.463 174.900 0.055 0.000 1.225 42 G CA -0.703 44.447 45.100 0.083 0.000 0.878 42 G HN 0.177 nan 8.290 nan 0.000 0.505 43 P HA -0.060 nan 4.420 nan 0.000 0.222 43 P C 1.412 178.725 177.300 0.021 0.000 1.147 43 P CA 1.169 64.285 63.100 0.027 0.000 0.790 43 P CB 0.364 32.074 31.700 0.015 0.000 0.780 44 E N -1.067 119.145 120.200 0.020 0.000 2.476 44 E HA 0.213 4.564 4.350 0.001 0.000 0.196 44 E C 0.395 177.002 176.600 0.012 0.000 1.029 44 E CA -0.272 56.137 56.400 0.015 0.000 0.896 44 E CB -0.430 29.278 29.700 0.014 0.000 1.012 44 E HN -0.014 nan 8.360 nan 0.000 0.475 45 A N 3.450 126.279 122.820 0.015 0.000 2.388 45 A HA 0.451 4.772 4.320 0.001 0.000 0.257 45 A C -1.976 175.592 177.584 -0.027 0.000 1.095 45 A CA -1.192 50.842 52.037 -0.006 0.000 0.791 45 A CB -0.157 18.841 19.000 -0.003 0.000 1.029 45 A HN 0.087 nan 8.150 nan 0.000 0.489 46 P HA 0.143 nan 4.420 nan 0.000 0.271 46 P C -0.277 176.980 177.300 -0.071 0.000 1.218 46 P CA -0.475 62.584 63.100 -0.068 0.000 0.780 46 P CB 0.479 32.112 31.700 -0.111 0.000 0.901 47 L N 3.834 125.028 121.223 -0.048 0.000 2.706 47 L HA -0.033 4.308 4.340 0.001 0.000 0.282 47 L C 0.614 177.422 176.870 -0.103 0.000 1.219 47 L CA 1.004 55.819 54.840 -0.041 0.000 0.935 47 L CB -0.986 41.071 42.059 -0.004 0.000 1.204 47 L HN 0.586 nan 8.230 nan 0.000 0.491 48 N N 1.144 119.780 118.700 -0.107 0.000 2.831 48 N HA 0.249 4.989 4.740 0.001 0.000 0.276 48 N C 0.359 175.780 175.510 -0.149 0.000 1.416 48 N CA -0.085 52.871 53.050 -0.156 0.000 0.799 48 N CB 0.914 39.322 38.487 -0.131 0.000 1.554 48 N HN 0.449 nan 8.380 nan 0.000 0.541 49 T N -3.839 110.635 114.554 -0.133 0.000 3.025 49 T HA 0.022 4.373 4.350 0.001 0.000 0.270 49 T C 1.423 176.188 174.700 0.107 0.000 1.126 49 T CA 1.006 63.117 62.100 0.018 0.000 1.105 49 T CB -0.340 68.548 68.868 0.033 0.000 0.884 49 T HN 0.646 nan 8.240 nan 0.000 0.522 50 A N 0.790 123.611 122.820 0.002 0.000 2.348 50 A HA 0.524 4.844 4.320 0.001 0.000 0.224 50 A C 1.217 178.809 177.584 0.013 0.000 1.227 50 A CA -0.470 51.549 52.037 -0.030 0.000 0.885 50 A CB 0.093 18.960 19.000 -0.222 0.000 0.933 50 A HN 0.426 nan 8.150 nan 0.000 0.506 51 S N 0.489 116.220 115.700 0.050 0.000 2.549 51 S HA 0.362 4.833 4.470 0.001 0.000 0.283 51 S C 1.560 176.230 174.600 0.118 0.000 1.320 51 S CA 0.138 58.389 58.200 0.084 0.000 1.058 51 S CB 1.408 64.657 63.200 0.082 0.000 0.882 51 S HN 0.624 nan 8.310 nan 0.000 0.498 52 A N 3.440 126.322 122.820 0.103 0.000 1.933 52 A HA -0.025 4.296 4.320 0.001 0.000 0.218 52 A C 2.266 179.881 177.584 0.052 0.000 1.175 52 A CA 1.643 53.724 52.037 0.072 0.000 0.628 52 A CB -1.039 17.998 19.000 0.061 0.000 0.814 52 A HN 0.954 nan 8.150 nan 0.000 0.444 53 A N -2.050 120.813 122.820 0.072 0.000 2.019 53 A HA -0.083 4.237 4.320 0.001 0.000 0.219 53 A C 2.064 179.696 177.584 0.080 0.000 1.164 53 A CA 1.671 53.749 52.037 0.070 0.000 0.644 53 A CB -0.577 18.476 19.000 0.088 0.000 0.805 53 A HN 0.722 nan 8.150 nan 0.000 0.449 54 Y N -0.199 120.084 120.300 -0.029 0.000 2.397 54 Y HA 0.185 4.735 4.550 0.001 0.000 0.292 54 Y C 1.734 177.577 175.900 -0.095 0.000 1.115 54 Y CA 0.692 58.745 58.100 -0.080 0.000 1.208 54 Y CB -0.112 38.314 38.460 -0.056 0.000 1.046 54 Y HN 0.171 nan 8.280 nan 0.000 0.552 55 L N -0.200 120.943 121.223 -0.132 0.000 2.275 55 L HA -0.136 4.205 4.340 0.001 0.000 0.215 55 L C 2.428 179.176 176.870 -0.204 0.000 1.119 55 L CA 0.993 55.724 54.840 -0.181 0.000 0.790 55 L CB -0.642 41.392 42.059 -0.041 0.000 0.919 55 L HN 0.301 nan 8.230 nan 0.000 0.443 56 A N -0.911 121.809 122.820 -0.168 0.000 2.167 56 A HA 0.016 4.336 4.320 0.001 0.000 0.214 56 A C 2.138 179.601 177.584 -0.201 0.000 1.151 56 A CA 0.785 52.740 52.037 -0.136 0.000 0.735 56 A CB -0.138 18.818 19.000 -0.073 0.000 0.802 56 A HN 0.199 nan 8.150 nan 0.000 0.467 57 V N -0.074 119.626 119.914 -0.356 0.000 2.490 57 V HA 0.058 4.179 4.120 0.001 0.000 0.238 57 V C 0.662 176.477 176.094 -0.466 0.000 1.056 57 V CA 1.233 63.269 62.300 -0.440 0.000 1.075 57 V CB -0.372 31.031 31.823 -0.701 0.000 0.746 57 V HN 0.608 nan 8.190 nan 0.000 0.479 58 N N 0.342 118.628 118.700 -0.689 0.000 2.626 58 N HA 0.295 5.036 4.740 0.001 0.000 0.249 58 N C -2.263 173.045 175.510 -0.336 0.000 1.021 58 N CA -2.119 50.650 53.050 -0.468 0.000 0.886 58 N CB 1.960 40.165 38.487 -0.471 0.000 1.149 58 N HN -0.020 nan 8.380 nan 0.000 0.517 59 P HA -0.116 nan 4.420 nan 0.000 0.220 59 P C 1.239 178.494 177.300 -0.075 0.000 1.144 59 P CA 0.527 63.554 63.100 -0.121 0.000 0.800 59 P CB 0.409 32.056 31.700 -0.088 0.000 0.772 60 L N -1.337 119.845 121.223 -0.068 0.000 2.478 60 L HA 0.244 4.584 4.340 0.001 0.000 0.223 60 L C 1.239 178.116 176.870 0.012 0.000 1.140 60 L CA 1.244 56.071 54.840 -0.021 0.000 0.842 60 L CB -1.368 40.684 42.059 -0.011 0.000 0.953 60 L HN 0.143 nan 8.230 nan 0.000 0.452 61 G N 0.267 109.073 108.800 0.010 0.000 2.272 61 G HA2 -0.279 3.681 3.960 0.001 0.000 0.280 61 G HA3 -0.279 3.681 3.960 0.001 0.000 0.280 61 G C 0.091 175.099 174.900 0.180 0.000 1.067 61 G CA 0.520 45.690 45.100 0.117 0.000 0.902 61 G HN 0.496 nan 8.290 nan 0.000 0.500 62 Q N -1.145 118.781 119.800 0.210 0.000 2.484 62 Q HA 0.772 5.112 4.340 0.001 0.000 0.285 62 Q C 0.359 176.513 176.000 0.257 0.000 1.097 62 Q CA -1.048 54.864 55.803 0.183 0.000 0.802 62 Q CB 2.298 31.101 28.738 0.108 0.000 1.444 62 Q HN 0.658 nan 8.270 nan 0.000 0.429 63 I N -1.791 118.879 120.570 0.167 0.000 2.740 63 I HA 0.723 4.894 4.170 0.001 0.000 0.303 63 I C -2.522 173.673 176.117 0.131 0.000 1.044 63 I CA -2.526 58.871 61.300 0.162 0.000 1.064 63 I CB 1.771 39.813 38.000 0.071 0.000 1.249 63 I HN 0.426 nan 8.210 nan 0.000 0.433 64 P HA 0.294 nan 4.420 nan 0.000 0.279 64 P C -1.234 176.180 177.300 0.190 0.000 1.276 64 P CA -0.365 62.831 63.100 0.160 0.000 0.801 64 P CB 1.816 33.582 31.700 0.109 0.000 1.127 65 C N 0.613 120.065 119.300 0.253 0.000 2.985 65 C HA 0.660 5.121 4.460 0.001 0.000 0.332 65 C C -1.003 174.165 174.990 0.297 0.000 1.164 65 C CA -0.598 58.547 59.018 0.212 0.000 1.347 65 C CB 0.426 28.246 27.740 0.132 0.000 1.764 65 C HN 0.674 nan 8.230 nan 0.000 0.489 66 L N 4.083 125.420 121.223 0.189 0.000 2.334 66 L HA 0.786 5.127 4.340 0.001 0.000 0.276 66 L C -0.562 176.419 176.870 0.186 0.000 1.014 66 L CA 0.051 55.006 54.840 0.192 0.000 0.815 66 L CB 1.483 43.606 42.059 0.107 0.000 1.268 66 L HN 0.872 nan 8.230 nan 0.000 0.428 67 E N 3.596 123.937 120.200 0.235 0.000 2.260 67 E HA 0.420 4.770 4.350 0.001 0.000 0.266 67 E C -1.506 175.180 176.600 0.145 0.000 0.887 67 E CA -0.457 56.061 56.400 0.196 0.000 0.777 67 E CB 1.657 31.553 29.700 0.326 0.000 1.205 67 E HN 0.726 nan 8.360 nan 0.000 0.414 68 E N 1.889 122.149 120.200 0.101 0.000 2.404 68 E HA 0.147 4.498 4.350 0.001 0.000 0.264 68 E C -1.059 175.584 176.600 0.071 0.000 0.946 68 E CA -1.041 55.415 56.400 0.093 0.000 0.806 68 E CB 1.316 31.081 29.700 0.108 0.000 1.334 68 E HN 0.550 nan 8.360 nan 0.000 0.429 69 E N 0.219 120.458 120.200 0.065 0.000 2.406 69 E HA 0.164 4.514 4.350 0.001 0.000 0.247 69 E C 0.392 177.016 176.600 0.039 0.000 1.160 69 E CA 0.407 56.837 56.400 0.050 0.000 0.950 69 E CB -0.448 29.280 29.700 0.046 0.000 0.993 69 E HN 0.784 nan 8.360 nan 0.000 0.472 70 G N 2.619 111.438 108.800 0.031 0.000 2.147 70 G HA2 -0.238 3.722 3.960 0.001 0.000 0.244 70 G HA3 -0.238 3.722 3.960 0.001 0.000 0.244 70 G C -0.408 174.495 174.900 0.006 0.000 1.005 70 G CA 0.243 45.354 45.100 0.017 0.000 0.713 70 G HN 0.598 nan 8.290 nan 0.000 0.515 71 L N -0.231 120.995 121.223 0.006 0.000 2.588 71 L HA 0.762 5.103 4.340 0.001 0.000 0.263 71 L C -0.979 175.880 176.870 -0.017 0.000 0.935 71 L CA -0.911 53.915 54.840 -0.024 0.000 0.891 71 L CB 1.509 43.537 42.059 -0.053 0.000 1.318 71 L HN 0.122 nan 8.230 nan 0.000 0.409 72 I N 5.534 126.083 120.570 -0.035 0.000 2.389 72 I HA 0.516 4.686 4.170 0.001 0.000 0.288 72 I C -1.285 174.799 176.117 -0.054 0.000 0.999 72 I CA -0.709 60.573 61.300 -0.030 0.000 1.129 72 I CB 1.919 39.890 38.000 -0.049 0.000 1.288 72 I HN 0.469 nan 8.210 nan 0.000 0.444 73 L N 7.039 128.238 121.223 -0.040 0.000 2.381 73 L HA 0.585 4.926 4.340 0.001 0.000 0.274 73 L C 0.172 177.035 176.870 -0.013 0.000 0.988 73 L CA 0.042 54.851 54.840 -0.051 0.000 0.824 73 L CB 1.987 43.989 42.059 -0.094 0.000 1.263 73 L HN 0.726 nan 8.230 nan 0.000 0.410 74 T N 0.532 115.076 114.554 -0.016 0.000 2.922 74 T HA 0.729 5.079 4.350 0.001 0.000 0.281 74 T C -0.856 173.855 174.700 0.019 0.000 1.005 74 T CA -0.550 61.554 62.100 0.007 0.000 0.982 74 T CB 1.340 70.203 68.868 -0.010 0.000 1.158 74 T HN 0.563 nan 8.240 nan 0.000 0.566 75 E N 0.162 120.384 120.200 0.036 0.000 7.230 75 E HA -0.144 4.207 4.350 0.001 0.000 0.212 75 E C 1.070 177.700 176.600 0.049 0.000 0.998 75 E CA 0.683 57.108 56.400 0.042 0.000 1.594 75 E CB -1.531 28.186 29.700 0.030 0.000 0.917 75 E HN 0.971 nan 8.360 nan 0.000 0.275 76 S N 2.272 118.010 115.700 0.062 0.000 2.372 76 S HA -0.236 4.235 4.470 0.001 0.000 0.227 76 S C 1.898 176.528 174.600 0.049 0.000 1.044 76 S CA 1.686 59.923 58.200 0.061 0.000 1.050 76 S CB -0.200 63.046 63.200 0.076 0.000 0.901 76 S HN 0.549 nan 8.310 nan 0.000 0.447 77 L N 1.033 122.288 121.223 0.054 0.000 2.291 77 L HA 0.086 4.427 4.340 0.001 0.000 0.214 77 L C 3.073 179.966 176.870 0.039 0.000 1.120 77 L CA 0.904 55.772 54.840 0.047 0.000 0.799 77 L CB -0.845 41.251 42.059 0.062 0.000 0.925 77 L HN 0.503 nan 8.230 nan 0.000 0.446 78 A N 0.463 123.307 122.820 0.040 0.000 1.930 78 A HA -0.053 4.268 4.320 0.001 0.000 0.215 78 A C 2.199 179.816 177.584 0.055 0.000 1.176 78 A CA 0.797 52.857 52.037 0.039 0.000 0.632 78 A CB -0.353 18.661 19.000 0.023 0.000 0.819 78 A HN 0.274 nan 8.150 nan 0.000 0.445 79 I N 0.647 121.246 120.570 0.048 0.000 2.179 79 I HA -0.263 3.907 4.170 0.001 0.000 0.242 79 I C 2.888 179.040 176.117 0.058 0.000 1.088 79 I CA 1.936 63.274 61.300 0.063 0.000 1.357 79 I CB -0.622 37.406 38.000 0.046 0.000 1.051 79 I HN 0.538 nan 8.210 nan 0.000 0.409 80 T N -0.159 114.405 114.554 0.016 0.000 2.777 80 T HA -0.179 4.171 4.350 0.001 0.000 0.266 80 T C 1.870 176.553 174.700 -0.029 0.000 1.040 80 T CA 0.935 63.018 62.100 -0.029 0.000 1.141 80 T CB -0.662 68.172 68.868 -0.057 0.000 0.868 80 T HN 0.192 nan 8.240 nan 0.000 0.444 81 L N 1.416 122.641 121.223 0.003 0.000 2.046 81 L HA -0.010 4.330 4.340 0.001 0.000 0.208 81 L C 2.462 179.345 176.870 0.022 0.000 1.077 81 L CA 2.131 56.973 54.840 0.003 0.000 0.747 81 L CB -1.335 40.739 42.059 0.025 0.000 0.896 81 L HN 0.481 nan 8.230 nan 0.000 0.432 82 H N -0.492 118.562 119.070 -0.027 0.000 2.319 82 H HA -0.153 4.404 4.556 0.001 0.000 0.299 82 H C 2.126 177.436 175.328 -0.030 0.000 1.092 82 H CA 2.540 58.575 56.048 -0.022 0.000 1.302 82 H CB -0.264 29.489 29.762 -0.014 0.000 1.373 82 H HN 0.438 nan 8.280 nan 0.000 0.497 83 I N 0.150 120.632 120.570 -0.147 0.000 2.226 83 I HA -0.254 3.916 4.170 0.001 0.000 0.245 83 I C 2.728 178.738 176.117 -0.178 0.000 1.100 83 I CA 1.053 62.232 61.300 -0.203 0.000 1.374 83 I CB -0.568 37.365 38.000 -0.111 0.000 1.057 83 I HN 0.453 nan 8.210 nan 0.000 0.413 84 A N 1.836 124.578 122.820 -0.131 0.000 1.902 84 A HA -0.218 4.102 4.320 0.001 0.000 0.217 84 A C 2.353 179.872 177.584 -0.108 0.000 1.181 84 A CA 1.863 53.832 52.037 -0.114 0.000 0.623 84 A CB -0.635 18.297 19.000 -0.113 0.000 0.818 84 A HN 0.544 nan 8.150 nan 0.000 0.443 85 R N -0.430 120.001 120.500 -0.114 0.000 2.189 85 R HA -0.043 4.297 4.340 0.001 0.000 0.218 85 R C 1.671 177.902 176.300 -0.115 0.000 1.074 85 R CA 1.839 57.883 56.100 -0.093 0.000 0.991 85 R CB -0.866 29.398 30.300 -0.061 0.000 0.883 85 R HN 0.501 nan 8.270 nan 0.000 0.457 86 T N -3.499 110.940 114.554 -0.191 0.000 2.990 86 T HA 0.180 4.531 4.350 0.001 0.000 0.249 86 T C 1.523 176.148 174.700 -0.125 0.000 1.039 86 T CA -0.262 61.733 62.100 -0.176 0.000 1.036 86 T CB 0.530 69.221 68.868 -0.295 0.000 0.994 86 T HN 0.108 nan 8.240 nan 0.000 0.489 87 Q N 0.035 119.760 119.800 -0.125 0.000 2.143 87 Q HA 0.337 4.677 4.340 0.001 0.000 0.242 87 Q C 1.939 177.904 176.000 -0.058 0.000 0.790 87 Q CA 0.554 56.311 55.803 -0.077 0.000 0.954 87 Q CB 0.617 29.309 28.738 -0.077 0.000 1.155 87 Q HN 0.577 nan 8.270 nan 0.000 0.474 88 G N 0.740 109.498 108.800 -0.071 0.000 2.920 88 G HA2 0.285 4.245 3.960 0.001 0.000 0.208 88 G HA3 0.285 4.245 3.960 0.001 0.000 0.208 88 G C 0.963 175.841 174.900 -0.036 0.000 1.159 88 G CA 0.576 45.644 45.100 -0.054 0.000 0.784 88 G HN 0.433 nan 8.290 nan 0.000 0.535 89 G N 1.152 109.932 108.800 -0.033 0.000 2.622 89 G HA2 -0.450 3.511 3.960 0.001 0.000 0.307 89 G HA3 -0.450 3.511 3.960 0.001 0.000 0.307 89 G C 1.314 176.199 174.900 -0.025 0.000 1.226 89 G CA 1.026 46.114 45.100 -0.021 0.000 0.997 89 G HN 0.941 nan 8.290 nan 0.000 0.551 90 Q N 0.634 120.423 119.800 -0.017 0.000 2.488 90 Q HA 0.265 4.605 4.340 0.001 0.000 0.211 90 Q C 2.379 178.354 176.000 -0.043 0.000 0.967 90 Q CA 1.411 57.200 55.803 -0.022 0.000 0.926 90 Q CB -0.156 28.576 28.738 -0.011 0.000 0.992 90 Q HN 0.675 nan 8.270 nan 0.000 0.506 91 L N 0.643 121.838 121.223 -0.047 0.000 2.492 91 L HA 0.192 4.533 4.340 0.001 0.000 0.223 91 L C 1.230 178.028 176.870 -0.120 0.000 1.132 91 L CA 0.162 54.946 54.840 -0.093 0.000 0.850 91 L CB -0.125 41.893 42.059 -0.068 0.000 0.966 91 L HN 0.277 nan 8.230 nan 0.000 0.454 92 G N -0.102 108.649 108.800 -0.082 0.000 2.521 92 G HA2 0.452 4.412 3.960 0.001 0.000 0.323 92 G HA3 0.452 4.412 3.960 0.001 0.000 0.323 92 G C -2.590 172.277 174.900 -0.055 0.000 1.211 92 G CA -1.050 44.005 45.100 -0.074 0.000 0.979 92 G HN -0.183 nan 8.290 nan 0.000 0.490 93 P HA 0.209 nan 4.420 nan 0.000 0.275 93 P C 0.036 177.326 177.300 -0.017 0.000 1.227 93 P CA -0.249 62.837 63.100 -0.022 0.000 0.781 93 P CB 1.980 33.672 31.700 -0.013 0.000 0.906 94 R N 1.042 121.537 120.500 -0.010 0.000 2.200 94 R HA 0.086 4.427 4.340 0.001 0.000 0.208 94 R C 1.049 177.347 176.300 -0.003 0.000 1.033 94 R CA 0.717 56.813 56.100 -0.006 0.000 1.000 94 R CB 0.047 30.346 30.300 -0.001 0.000 0.906 94 R HN 0.673 nan 8.270 nan 0.000 0.462 95 S N -1.357 114.343 115.700 -0.001 0.000 2.671 95 S HA 0.175 4.645 4.470 0.001 0.000 0.277 95 S C 0.508 175.108 174.600 0.000 0.000 1.165 95 S CA -1.009 57.191 58.200 0.000 0.000 0.822 95 S CB 2.055 65.257 63.200 0.003 0.000 1.150 95 S HN -0.064 nan 8.310 nan 0.000 0.479 96 E N 0.830 121.030 120.200 -0.000 0.000 2.106 96 E HA -0.006 4.344 4.350 0.001 0.000 0.192 96 E C -1.083 175.515 176.600 -0.003 0.000 0.984 96 E CA 1.526 57.925 56.400 -0.001 0.000 0.806 96 E CB -1.561 28.137 29.700 -0.003 0.000 0.750 96 E HN 0.484 nan 8.360 nan 0.000 0.458 97 P HA -0.064 nan 4.420 nan 0.000 0.219 97 P C 1.157 178.459 177.300 0.003 0.000 1.150 97 P CA 1.184 64.281 63.100 -0.004 0.000 0.814 97 P CB -0.030 31.668 31.700 -0.003 0.000 0.787 98 E N -0.568 119.638 120.200 0.010 0.000 2.107 98 E HA -0.193 4.157 4.350 0.001 0.000 0.191 98 E C 1.824 178.437 176.600 0.021 0.000 0.982 98 E CA 0.728 57.141 56.400 0.022 0.000 0.809 98 E CB -0.324 29.386 29.700 0.017 0.000 0.756 98 E HN 0.157 nan 8.360 nan 0.000 0.459 99 D N 0.000 120.406 120.400 0.009 0.000 2.117 99 D HA -0.132 4.508 4.640 0.001 0.000 0.198 99 D C 1.824 178.130 176.300 0.010 0.000 0.982 99 D CA 1.191 55.196 54.000 0.008 0.000 0.828 99 D CB 0.105 40.908 40.800 0.004 0.000 0.967 99 D HN 0.196 nan 8.370 nan 0.000 0.464 100 A N 1.003 123.822 122.820 -0.001 0.000 1.902 100 A HA -0.034 4.287 4.320 0.001 0.000 0.217 100 A C 1.769 179.336 177.584 -0.028 0.000 1.181 100 A CA 0.504 52.531 52.037 -0.018 0.000 0.623 100 A CB -0.612 18.371 19.000 -0.029 0.000 0.818 100 A HN 0.285 nan 8.150 nan 0.000 0.443 104 S N -0.518 115.157 115.700 -0.040 0.000 2.356 104 S HA -0.218 4.252 4.470 0.001 0.000 0.223 104 S C 1.493 176.036 174.600 -0.095 0.000 1.032 104 S CA 2.537 60.655 58.200 -0.136 0.000 1.005 104 S CB -0.305 62.712 63.200 -0.306 0.000 0.867 104 S HN 0.622 nan 8.310 nan 0.000 0.449 105 W N 1.504 122.790 121.300 -0.023 0.000 2.374 105 W HA -0.032 4.629 4.660 0.001 0.000 0.288 105 W C 2.893 179.488 176.519 0.128 0.000 1.218 105 W CA 0.806 58.159 57.345 0.014 0.000 1.245 105 W CB -0.384 29.041 29.460 -0.059 0.000 1.126 105 W HN 0.272 nan 8.180 nan 0.000 0.545 106 S N 0.440 116.313 115.700 0.288 0.000 2.383 106 S HA -0.126 4.344 4.470 0.001 0.000 0.227 106 S C 1.744 176.440 174.600 0.160 0.000 1.026 106 S CA 0.949 59.268 58.200 0.198 0.000 0.981 106 S CB -0.507 62.766 63.200 0.121 0.000 0.818 106 S HN 0.187 nan 8.310 nan 0.000 0.472 107 L N 0.121 121.421 121.223 0.128 0.000 2.156 107 L HA -0.014 4.327 4.340 0.001 0.000 0.208 107 L C 2.162 179.101 176.870 0.115 0.000 1.095 107 L CA 0.959 55.852 54.840 0.088 0.000 0.770 107 L CB -0.375 41.711 42.059 0.046 0.000 0.914 107 L HN 0.298 nan 8.230 nan 0.000 0.439 108 F N 0.805 120.762 119.950 0.011 0.000 2.134 108 F HA -0.207 4.321 4.527 0.001 0.000 0.299 108 F C 2.381 178.227 175.800 0.078 0.000 1.097 108 F CA 1.296 59.306 58.000 0.017 0.000 1.264 108 F CB -0.311 38.690 39.000 0.000 0.000 1.001 108 F HN -0.012 nan 8.300 nan 0.000 0.479 109 A N 0.574 123.458 122.820 0.107 0.000 1.902 109 A HA -0.032 4.288 4.320 0.001 0.000 0.217 109 A C 2.385 179.952 177.584 -0.029 0.000 1.181 109 A CA 1.799 53.840 52.037 0.007 0.000 0.623 109 A CB -1.559 17.555 19.000 0.189 0.000 0.818 109 A HN 0.538 nan 8.150 nan 0.000 0.443 110 A N -0.777 122.056 122.820 0.021 0.000 1.970 110 A HA 0.026 4.347 4.320 0.001 0.000 0.216 110 A C 2.318 179.894 177.584 -0.014 0.000 1.170 110 A CA 2.217 54.269 52.037 0.026 0.000 0.645 110 A CB -0.796 18.232 19.000 0.048 0.000 0.816 110 A HN 0.712 nan 8.150 nan 0.000 0.447 111 T N -4.426 110.097 114.554 -0.051 0.000 3.034 111 T HA 0.463 4.814 4.350 0.001 0.000 0.248 111 T C 1.674 176.308 174.700 -0.110 0.000 1.040 111 T CA 1.009 63.074 62.100 -0.058 0.000 1.107 111 T CB 0.113 68.962 68.868 -0.030 0.000 0.932 111 T HN 0.405 nan 8.240 nan 0.000 0.474 112 A N 0.379 123.057 122.820 -0.236 0.000 2.140 112 A HA 0.616 4.936 4.320 0.001 0.000 0.209 112 A C 2.136 179.541 177.584 -0.299 0.000 1.181 112 A CA 0.342 52.200 52.037 -0.298 0.000 0.824 112 A CB 0.071 18.790 19.000 -0.468 0.000 0.879 112 A HN 0.333 nan 8.150 nan 0.000 0.480 113 V N -0.985 118.741 119.914 -0.314 0.000 2.806 113 V HA -0.024 4.097 4.120 0.001 0.000 0.239 113 V C 2.221 178.301 176.094 -0.022 0.000 1.113 113 V CA 1.227 63.428 62.300 -0.166 0.000 1.137 113 V CB -0.255 31.471 31.823 -0.163 0.000 0.865 113 V HN 0.603 nan 8.190 nan 0.000 0.482 114 E N 0.588 120.795 120.200 0.012 0.000 2.058 114 E HA -0.219 4.132 4.350 0.001 0.000 0.194 114 E C -0.333 176.282 176.600 0.025 0.000 0.997 114 E CA 1.962 58.421 56.400 0.098 0.000 0.801 114 E CB -0.803 28.975 29.700 0.130 0.000 0.746 114 E HN 0.457 nan 8.360 nan 0.000 0.450 115 P HA -0.136 nan 4.420 nan 0.000 0.213 115 P C -1.655 175.620 177.300 -0.042 0.000 1.170 115 P CA 2.353 65.430 63.100 -0.038 0.000 0.902 115 P CB -0.855 30.825 31.700 -0.033 0.000 0.789 116 P HA -0.092 nan 4.420 nan 0.000 0.217 116 P C 1.437 178.739 177.300 0.003 0.000 1.151 116 P CA 1.788 64.881 63.100 -0.012 0.000 0.828 116 P CB -0.647 31.052 31.700 -0.002 0.000 0.788 117 A N -0.314 122.527 122.820 0.035 0.000 1.902 117 A HA -0.172 4.148 4.320 0.001 0.000 0.217 117 A C 2.120 179.724 177.584 0.034 0.000 1.181 117 A CA 1.471 53.566 52.037 0.096 0.000 0.623 117 A CB -1.697 17.418 19.000 0.192 0.000 0.818 117 A HN 0.166 nan 8.150 nan 0.000 0.443 118 L N 0.159 121.303 121.223 -0.131 0.000 2.083 118 L HA -0.140 4.200 4.340 0.001 0.000 0.209 118 L C 2.182 178.922 176.870 -0.218 0.000 1.083 118 L CA 2.615 57.185 54.840 -0.449 0.000 0.752 118 L CB -0.635 41.076 42.059 -0.579 0.000 0.899 118 L HN 0.604 nan 8.230 nan 0.000 0.433 119 E N -0.364 119.765 120.200 -0.118 0.000 2.077 119 E HA -0.240 4.110 4.350 0.001 0.000 0.193 119 E C 2.250 178.821 176.600 -0.049 0.000 0.989 119 E CA 1.684 58.040 56.400 -0.074 0.000 0.800 119 E CB -0.200 29.471 29.700 -0.050 0.000 0.746 119 E HN 0.648 nan 8.360 nan 0.000 0.452 120 I N 0.726 121.279 120.570 -0.028 0.000 2.226 120 I HA -0.289 3.882 4.170 0.001 0.000 0.245 120 I C 2.709 178.832 176.117 0.009 0.000 1.100 120 I CA 1.218 62.509 61.300 -0.015 0.000 1.374 120 I CB -0.248 37.764 38.000 0.019 0.000 1.057 120 I HN 0.208 nan 8.210 nan 0.000 0.413 121 Q N 1.333 121.149 119.800 0.028 0.000 2.061 121 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 121 Q C 2.115 178.130 176.000 0.024 0.000 0.984 121 Q CA 1.867 57.707 55.803 0.061 0.000 0.846 121 Q CB -0.277 28.522 28.738 0.101 0.000 0.902 121 Q HN 0.496 nan 8.270 nan 0.000 0.421 122 L N -0.480 120.731 121.223 -0.020 0.000 2.109 122 L HA -0.090 4.250 4.340 0.001 0.000 0.207 122 L C 2.367 179.233 176.870 -0.007 0.000 1.086 122 L CA 0.783 55.614 54.840 -0.015 0.000 0.760 122 L CB -0.432 41.605 42.059 -0.038 0.000 0.910 122 L HN 0.279 nan 8.230 nan 0.000 0.437 123 I N -0.349 120.213 120.570 -0.015 0.000 2.226 123 I HA -0.313 3.858 4.170 0.001 0.000 0.245 123 I C 2.684 178.798 176.117 -0.005 0.000 1.100 123 I CA 1.371 62.662 61.300 -0.015 0.000 1.374 123 I CB -0.232 37.751 38.000 -0.030 0.000 1.057 123 I HN 0.357 nan 8.210 nan 0.000 0.413 124 Q N 0.135 119.938 119.800 0.005 0.000 2.016 124 Q HA -0.156 4.185 4.340 0.001 0.000 0.200 124 Q C 2.398 178.408 176.000 0.018 0.000 0.978 124 Q CA 1.082 56.895 55.803 0.018 0.000 0.833 124 Q CB -0.158 28.604 28.738 0.039 0.000 0.895 124 Q HN 0.367 nan 8.270 nan 0.000 0.427 125 R N 0.609 121.122 120.500 0.022 0.000 2.120 125 R HA -0.079 4.261 4.340 0.001 0.000 0.234 125 R C 2.424 178.729 176.300 0.007 0.000 1.123 125 R CA 1.549 57.660 56.100 0.018 0.000 0.975 125 R CB -0.735 29.584 30.300 0.031 0.000 0.866 125 R HN 0.350 nan 8.270 nan 0.000 0.446 126 S N -0.892 114.812 115.700 0.007 0.000 2.481 126 S HA 0.014 4.484 4.470 0.001 0.000 0.231 126 S C 1.524 176.125 174.600 0.001 0.000 0.996 126 S CA 0.993 59.195 58.200 0.004 0.000 0.942 126 S CB 0.104 63.307 63.200 0.004 0.000 0.768 126 S HN 0.498 nan 8.310 nan 0.000 0.520 127 G N 0.210 109.011 108.800 0.001 0.000 2.176 127 G HA2 -0.215 3.746 3.960 0.001 0.000 0.253 127 G HA3 -0.215 3.746 3.960 0.001 0.000 0.253 127 G C 0.978 175.879 174.900 0.001 0.000 0.979 127 G CA 0.157 45.258 45.100 0.001 0.000 0.641 127 G HN 1.040 nan 8.290 nan 0.000 0.530 128 G N 0.682 109.482 108.800 0.000 0.000 2.448 128 G HA2 0.211 4.172 3.960 0.001 0.000 0.219 128 G HA3 0.211 4.172 3.960 0.001 0.000 0.219 128 G C 1.682 176.579 174.900 -0.004 0.000 1.127 128 G CA 1.565 46.664 45.100 -0.002 0.000 0.766 128 G HN 1.488 nan 8.290 nan 0.000 0.552 129 G N 0.395 109.193 108.800 -0.003 0.000 2.625 129 G HA2 -0.040 3.921 3.960 0.001 0.000 0.214 129 G HA3 -0.040 3.921 3.960 0.001 0.000 0.214 129 G C 1.724 176.627 174.900 0.005 0.000 1.132 129 G CA 1.597 46.695 45.100 -0.003 0.000 0.782 129 G HN 0.555 nan 8.290 nan 0.000 0.538 130 T N -1.407 113.150 114.554 0.006 0.000 3.148 130 T HA 0.224 4.574 4.350 0.001 0.000 0.253 130 T C 1.259 175.963 174.700 0.007 0.000 1.134 130 T CA 0.461 62.566 62.100 0.008 0.000 1.051 130 T CB 0.010 68.882 68.868 0.007 0.000 0.959 130 T HN 0.310 nan 8.240 nan 0.000 0.525 131 S N 0.631 116.333 115.700 0.004 0.000 2.638 131 S HA 0.556 5.026 4.470 0.001 0.000 0.298 131 S C -2.297 172.306 174.600 0.004 0.000 1.111 131 S CA -1.601 56.601 58.200 0.004 0.000 1.027 131 S CB 2.010 65.211 63.200 0.002 0.000 1.064 131 S HN -0.139 nan 8.310 nan 0.000 0.525 132 P HA -0.041 nan 4.420 nan 0.000 0.217 132 P C 0.902 178.203 177.300 0.002 0.000 1.150 132 P CA 1.149 64.252 63.100 0.006 0.000 0.832 132 P CB 0.039 31.742 31.700 0.006 0.000 0.787 133 E N -0.749 119.451 120.200 0.000 0.000 2.110 133 E HA -0.097 4.253 4.350 0.001 0.000 0.193 133 E C 2.255 178.851 176.600 -0.008 0.000 0.988 133 E CA 1.558 57.956 56.400 -0.002 0.000 0.804 133 E CB -1.344 28.355 29.700 -0.001 0.000 0.745 133 E HN 0.214 nan 8.360 nan 0.000 0.458 134 G N 0.273 109.068 108.800 -0.009 0.000 2.408 134 G HA2 -0.291 3.669 3.960 0.001 0.000 0.217 134 G HA3 -0.291 3.669 3.960 0.001 0.000 0.217 134 G C 1.438 176.320 174.900 -0.029 0.000 1.150 134 G CA 0.528 45.618 45.100 -0.017 0.000 0.776 134 G HN 0.202 nan 8.290 nan 0.000 0.542 135 Q N 0.131 119.920 119.800 -0.019 0.000 2.079 135 Q HA 0.092 4.433 4.340 0.001 0.000 0.200 135 Q C 2.971 178.955 176.000 -0.026 0.000 0.974 135 Q CA 1.261 57.050 55.803 -0.023 0.000 0.840 135 Q CB -0.223 28.518 28.738 0.004 0.000 0.898 135 Q HN 0.462 nan 8.270 nan 0.000 0.430 136 A N 0.886 123.699 122.820 -0.012 0.000 1.902 136 A HA -0.110 4.211 4.320 0.001 0.000 0.217 136 A C 2.262 179.836 177.584 -0.017 0.000 1.181 136 A CA 1.532 53.565 52.037 -0.007 0.000 0.623 136 A CB -0.797 18.202 19.000 -0.001 0.000 0.818 136 A HN 0.396 nan 8.150 nan 0.000 0.443 137 A N -0.179 122.626 122.820 -0.025 0.000 1.933 137 A HA -0.051 4.270 4.320 0.001 0.000 0.218 137 A C 2.090 179.645 177.584 -0.049 0.000 1.175 137 A CA 1.448 53.468 52.037 -0.029 0.000 0.628 137 A CB -0.551 18.433 19.000 -0.027 0.000 0.814 137 A HN 0.501 nan 8.150 nan 0.000 0.444 138 I N -0.415 120.103 120.570 -0.086 0.000 2.315 138 I HA -0.241 3.930 4.170 0.001 0.000 0.248 138 I C 2.918 178.958 176.117 -0.128 0.000 1.117 138 I CA 0.934 62.137 61.300 -0.161 0.000 1.404 138 I CB -0.264 37.545 38.000 -0.317 0.000 1.071 138 I HN 0.358 nan 8.210 nan 0.000 0.419 139 A N 0.901 123.679 122.820 -0.069 0.000 1.972 139 A HA -0.147 4.173 4.320 0.001 0.000 0.219 139 A C 2.267 179.863 177.584 0.020 0.000 1.169 139 A CA 1.355 53.394 52.037 0.003 0.000 0.635 139 A CB -0.694 18.321 19.000 0.025 0.000 0.810 139 A HN 0.388 nan 8.150 nan 0.000 0.446 140 I N -0.518 120.054 120.570 0.003 0.000 2.353 140 I HA -0.219 3.952 4.170 0.001 0.000 0.248 140 I C 2.910 179.035 176.117 0.014 0.000 1.119 140 I CA 0.917 62.224 61.300 0.012 0.000 1.417 140 I CB -0.278 37.724 38.000 0.003 0.000 1.078 140 I HN 0.356 nan 8.210 nan 0.000 0.421 141 A N 0.765 123.586 122.820 0.000 0.000 1.930 141 A HA -0.089 4.231 4.320 0.001 0.000 0.217 141 A C 2.532 180.136 177.584 0.034 0.000 1.175 141 A CA 1.605 53.645 52.037 0.005 0.000 0.627 141 A CB -0.683 18.308 19.000 -0.014 0.000 0.815 141 A HN 0.406 nan 8.150 nan 0.000 0.443 142 A N -0.227 122.623 122.820 0.051 0.000 1.972 142 A HA -0.126 4.195 4.320 0.001 0.000 0.219 142 A C 1.941 179.596 177.584 0.118 0.000 1.169 142 A CA 2.077 54.183 52.037 0.115 0.000 0.635 142 A CB -0.393 18.709 19.000 0.170 0.000 0.810 142 A HN 0.518 nan 8.150 nan 0.000 0.446 143 E N 0.359 120.612 120.200 0.088 0.000 2.150 143 E HA -0.118 4.233 4.350 0.001 0.000 0.193 143 E C 2.019 178.660 176.600 0.069 0.000 0.985 143 E CA 1.203 57.655 56.400 0.086 0.000 0.814 143 E CB -0.292 29.447 29.700 0.064 0.000 0.752 143 E HN 0.593 nan 8.360 nan 0.000 0.466 144 R N -0.507 120.022 120.500 0.048 0.000 2.148 144 R HA 0.041 4.382 4.340 0.001 0.000 0.227 144 R C 1.971 178.287 176.300 0.027 0.000 1.103 144 R CA 1.068 57.186 56.100 0.030 0.000 0.983 144 R CB -0.134 30.174 30.300 0.013 0.000 0.874 144 R HN 0.247 nan 8.270 nan 0.000 0.451 145 L N -0.217 121.031 121.223 0.041 0.000 2.558 145 L HA 0.083 4.424 4.340 0.001 0.000 0.225 145 L C 2.400 179.279 176.870 0.015 0.000 1.128 145 L CA 0.134 54.988 54.840 0.023 0.000 0.868 145 L CB -0.171 41.913 42.059 0.043 0.000 1.006 145 L HN 0.110 nan 8.230 nan 0.000 0.454 146 R N 0.856 121.404 120.500 0.080 0.000 2.080 146 R HA -0.191 4.150 4.340 0.001 0.000 0.236 146 R C 2.377 178.715 176.300 0.062 0.000 1.137 146 R CA 1.775 57.956 56.100 0.134 0.000 0.943 146 R CB -0.049 30.364 30.300 0.188 0.000 0.846 146 R HN 0.250 nan 8.270 nan 0.000 0.431 147 R N -0.400 120.138 120.500 0.063 0.000 2.083 147 R HA -0.093 4.247 4.340 0.001 0.000 0.237 147 R C -0.671 175.665 176.300 0.059 0.000 1.137 147 R CA 1.750 57.887 56.100 0.062 0.000 0.951 147 R CB -1.132 29.205 30.300 0.062 0.000 0.851 147 R HN 0.353 nan 8.270 nan 0.000 0.434 148 P HA -0.136 nan 4.420 nan 0.000 0.215 148 P C 1.180 178.535 177.300 0.091 0.000 1.157 148 P CA 1.198 64.421 63.100 0.204 0.000 0.863 148 P CB 0.005 31.748 31.700 0.072 0.000 0.787 149 L N -1.140 119.986 121.223 -0.162 0.000 2.083 149 L HA -0.154 4.187 4.340 0.001 0.000 0.209 149 L C 2.435 178.967 176.870 -0.562 0.000 1.083 149 L CA 1.538 56.066 54.840 -0.520 0.000 0.752 149 L CB -1.105 40.288 42.059 -1.111 0.000 0.899 149 L HN -0.044 nan 8.230 nan 0.000 0.433 150 A N -0.311 122.318 122.820 -0.317 0.000 1.930 150 A HA -0.201 4.119 4.320 0.001 0.000 0.217 150 A C 2.455 180.054 177.584 0.026 0.000 1.175 150 A CA 1.218 53.277 52.037 0.037 0.000 0.627 150 A CB -0.484 18.624 19.000 0.179 0.000 0.815 150 A HN 0.235 nan 8.150 nan 0.000 0.443 151 R N 0.052 120.549 120.500 -0.005 0.000 2.092 151 R HA -0.016 4.325 4.340 0.001 0.000 0.231 151 R C 1.859 178.113 176.300 -0.076 0.000 1.119 151 R CA 1.400 57.486 56.100 -0.023 0.000 0.970 151 R CB -0.618 29.664 30.300 -0.030 0.000 0.864 151 R HN 0.572 nan 8.270 nan 0.000 0.440 152 L N 0.480 121.643 121.223 -0.100 0.000 2.109 152 L HA -0.120 4.221 4.340 0.001 0.000 0.207 152 L C 2.495 179.273 176.870 -0.153 0.000 1.086 152 L CA 1.322 56.013 54.840 -0.249 0.000 0.760 152 L CB -0.419 41.560 42.059 -0.133 0.000 0.910 152 L HN 0.141 nan 8.230 nan 0.000 0.437 153 E N 0.771 120.993 120.200 0.038 0.000 2.085 153 E HA -0.275 4.075 4.350 0.001 0.000 0.194 153 E C 2.241 178.898 176.600 0.095 0.000 0.994 153 E CA 1.457 57.963 56.400 0.177 0.000 0.801 153 E CB -0.095 29.785 29.700 0.302 0.000 0.743 153 E HN 0.206 nan 8.360 nan 0.000 0.453 154 R N -1.061 119.462 120.500 0.039 0.000 2.081 154 R HA -0.213 4.128 4.340 0.001 0.000 0.235 154 R C 2.317 178.590 176.300 -0.045 0.000 1.131 154 R CA 1.862 57.970 56.100 0.013 0.000 0.960 154 R CB -0.500 29.808 30.300 0.013 0.000 0.856 154 R HN 0.359 nan 8.270 nan 0.000 0.436 155 H N -0.524 118.405 119.070 -0.235 0.000 2.353 155 H HA -0.106 4.450 4.556 0.001 0.000 0.300 155 H C 1.079 176.210 175.328 -0.328 0.000 1.090 155 H CA 2.103 57.937 56.048 -0.357 0.000 1.327 155 H CB -0.145 29.240 29.762 -0.629 0.000 1.383 155 H HN 0.189 nan 8.280 nan 0.000 0.508 156 F N 0.033 119.915 119.950 -0.113 0.000 2.802 156 F HA 0.219 4.746 4.527 0.001 0.000 0.300 156 F C 2.297 178.035 175.800 -0.103 0.000 1.168 156 F CA 0.542 58.453 58.000 -0.147 0.000 1.433 156 F CB -0.781 38.168 39.000 -0.085 0.000 1.115 156 F HN 0.313 nan 8.300 nan 0.000 0.582 157 A N -0.115 122.728 122.820 0.038 0.000 1.929 157 A HA 0.183 4.503 4.320 0.001 0.000 0.216 157 A C 2.232 179.810 177.584 -0.010 0.000 1.176 157 A CA 1.583 53.637 52.037 0.028 0.000 0.628 157 A CB -0.598 18.410 19.000 0.013 0.000 0.816 157 A HN 0.256 nan 8.150 nan 0.000 0.444 158 A N -1.563 121.214 122.820 -0.071 0.000 2.419 158 A HA 0.395 4.716 4.320 0.001 0.000 0.233 158 A C 0.241 177.768 177.584 -0.095 0.000 1.217 158 A CA -0.100 51.891 52.037 -0.076 0.000 0.944 158 A CB 0.427 19.375 19.000 -0.087 0.000 1.025 158 A HN 0.274 nan 8.150 nan 0.000 0.524 159 E N -0.185 119.934 120.200 -0.136 0.000 2.288 159 E HA 0.307 4.657 4.350 0.001 0.000 0.268 159 E C -0.969 175.669 176.600 0.064 0.000 0.885 159 E CA -0.523 55.825 56.400 -0.088 0.000 0.767 159 E CB 1.585 31.105 29.700 -0.300 0.000 1.220 159 E HN 0.049 nan 8.360 nan 0.000 0.427 160 D N 0.254 120.664 120.400 0.017 0.000 2.346 160 D HA 0.069 4.710 4.640 0.001 0.000 0.206 160 D C -0.272 175.804 176.300 -0.373 0.000 1.001 160 D CA 0.900 54.776 54.000 -0.207 0.000 0.871 160 D CB 0.384 40.967 40.800 -0.362 0.000 0.943 160 D HN 0.287 nan 8.370 nan 0.000 0.518 161 Y N -1.008 119.492 120.300 0.333 0.000 2.609 161 Y HA 0.300 4.851 4.550 0.001 0.000 0.342 161 Y C 1.143 177.224 175.900 0.302 0.000 1.058 161 Y CA -0.891 57.438 58.100 0.381 0.000 1.055 161 Y CB 1.040 39.659 38.460 0.264 0.000 1.292 161 Y HN -0.394 nan 8.280 nan 0.000 0.476 162 L N 0.266 121.639 121.223 0.250 0.000 2.017 162 L HA -0.019 4.321 4.340 0.001 0.000 0.208 162 L C -0.192 176.649 176.870 -0.049 0.000 1.073 162 L CA 1.134 55.795 54.840 -0.297 0.000 0.745 162 L CB -0.221 41.301 42.059 -0.896 0.000 0.894 162 L HN 0.290 nan 8.230 nan 0.000 0.432 163 V N -1.226 118.710 119.914 0.036 0.000 2.735 163 V HA 0.532 4.652 4.120 0.001 0.000 0.310 163 V C 0.741 176.893 176.094 0.097 0.000 1.061 163 V CA -0.313 62.042 62.300 0.093 0.000 0.913 163 V CB 1.306 33.169 31.823 0.067 0.000 1.005 163 V HN 0.422 nan 8.190 nan 0.000 0.428 164 G N 2.679 111.539 108.800 0.100 0.000 2.233 164 G HA2 -0.048 3.913 3.960 0.001 0.000 0.270 164 G HA3 -0.048 3.913 3.960 0.001 0.000 0.270 164 G C 1.193 176.152 174.900 0.099 0.000 1.011 164 G CA 0.782 45.929 45.100 0.078 0.000 0.762 164 G HN 2.483 nan 8.290 nan 0.000 0.511 165 G N -1.060 107.837 108.800 0.162 0.000 2.233 165 G HA2 -0.105 3.855 3.960 0.001 0.000 0.270 165 G HA3 -0.105 3.855 3.960 0.001 0.000 0.270 165 G C 0.319 175.376 174.900 0.262 0.000 1.011 165 G CA 1.638 46.873 45.100 0.225 0.000 0.762 165 G HN 2.068 nan 8.290 nan 0.000 0.511 166 R N -2.119 118.454 120.500 0.121 0.000 2.739 166 R HA 0.677 5.017 4.340 0.001 0.000 0.271 166 R C -0.457 175.475 176.300 -0.613 0.000 1.010 166 R CA -1.335 54.637 56.100 -0.213 0.000 0.897 166 R CB 0.896 31.139 30.300 -0.096 0.000 1.236 166 R HN 0.381 nan 8.270 nan 0.000 0.466 167 F N 2.604 121.823 119.950 -1.218 0.000 2.538 167 F HA 0.262 4.789 4.527 0.001 0.000 0.371 167 F C -0.181 175.421 175.800 -0.331 0.000 1.087 167 F CA 1.122 58.621 58.000 -0.835 0.000 1.250 167 F CB 0.829 39.482 39.000 -0.578 0.000 1.110 167 F HN 0.790 nan 8.300 nan 0.000 0.570 168 T N 2.106 116.144 114.554 -0.859 0.000 2.804 168 T HA 0.255 4.606 4.350 0.001 0.000 0.290 168 T C 0.356 174.580 174.700 -0.795 0.000 1.099 168 T CA -0.267 61.465 62.100 -0.613 0.000 1.011 168 T CB 0.957 69.649 68.868 -0.294 0.000 1.291 168 T HN 0.512 nan 8.240 nan 0.000 0.523 169 V N 1.036 120.672 119.914 -0.463 0.000 2.720 169 V HA 0.014 4.134 4.120 0.001 0.000 0.256 169 V C 2.699 178.617 176.094 -0.293 0.000 1.082 169 V CA 2.650 64.719 62.300 -0.386 0.000 1.101 169 V CB -1.351 30.340 31.823 -0.219 0.000 0.693 169 V HN 1.017 nan 8.190 nan 0.000 0.479 170 A N -0.478 122.207 122.820 -0.225 0.000 1.902 170 A HA -0.217 4.104 4.320 0.001 0.000 0.217 170 A C 2.008 179.541 177.584 -0.086 0.000 1.181 170 A CA 1.901 53.879 52.037 -0.098 0.000 0.623 170 A CB -0.572 18.385 19.000 -0.071 0.000 0.818 170 A HN 0.656 nan 8.150 nan 0.000 0.443 171 D N -0.298 120.005 120.400 -0.161 0.000 2.117 171 D HA -0.110 4.531 4.640 0.001 0.000 0.198 171 D C 1.991 178.340 176.300 0.083 0.000 0.982 171 D CA 1.188 55.286 54.000 0.163 0.000 0.828 171 D CB -0.259 40.676 40.800 0.225 0.000 0.967 171 D HN 0.457 nan 8.370 nan 0.000 0.464 172 L N 1.239 122.252 121.223 -0.350 0.000 2.017 172 L HA -0.205 4.136 4.340 0.001 0.000 0.208 172 L C 1.960 178.735 176.870 -0.158 0.000 1.073 172 L CA 1.325 55.882 54.840 -0.472 0.000 0.745 172 L CB -0.136 41.440 42.059 -0.805 0.000 0.894 172 L HN -0.107 nan 8.230 nan 0.000 0.432 173 N N -0.108 118.542 118.700 -0.084 0.000 2.084 173 N HA -0.212 4.529 4.740 0.001 0.000 0.190 173 N C 1.662 177.266 175.510 0.157 0.000 1.030 173 N CA 1.566 54.640 53.050 0.041 0.000 0.849 173 N CB -0.507 38.006 38.487 0.045 0.000 1.012 173 N HN 0.270 nan 8.380 nan 0.000 0.423 174 L N 0.825 122.189 121.223 0.236 0.000 2.109 174 L HA 0.097 4.437 4.340 0.001 0.000 0.207 174 L C 1.989 179.127 176.870 0.446 0.000 1.086 174 L CA 1.403 56.454 54.840 0.352 0.000 0.760 174 L CB -0.946 41.339 42.059 0.377 0.000 0.910 174 L HN 0.120 nan 8.230 nan 0.000 0.437 175 A N -0.855 122.244 122.820 0.465 0.000 1.933 175 A HA -0.174 4.146 4.320 0.001 0.000 0.218 175 A C 2.167 179.894 177.584 0.239 0.000 1.175 175 A CA 1.657 53.852 52.037 0.263 0.000 0.628 175 A CB -0.534 18.491 19.000 0.041 0.000 0.814 175 A HN 0.515 nan 8.150 nan 0.000 0.444 176 E N -0.306 120.060 120.200 0.277 0.000 2.106 176 E HA -0.132 4.219 4.350 0.001 0.000 0.192 176 E C 2.361 179.005 176.600 0.073 0.000 0.984 176 E CA 1.790 58.318 56.400 0.213 0.000 0.806 176 E CB -0.686 29.155 29.700 0.236 0.000 0.750 176 E HN 0.844 nan 8.360 nan 0.000 0.458 177 T N -0.374 114.264 114.554 0.140 0.000 2.867 177 T HA -0.118 4.233 4.350 0.001 0.000 0.268 177 T C 1.948 176.768 174.700 0.201 0.000 1.057 177 T CA 0.708 62.909 62.100 0.168 0.000 1.136 177 T CB -0.246 68.731 68.868 0.181 0.000 0.874 177 T HN 0.017 nan 8.240 nan 0.000 0.466 178 L N 1.196 122.540 121.223 0.201 0.000 2.217 178 L HA 0.330 4.670 4.340 0.001 0.000 0.211 178 L C 2.716 179.686 176.870 0.167 0.000 1.107 178 L CA 1.236 56.202 54.840 0.209 0.000 0.783 178 L CB -0.878 41.344 42.059 0.273 0.000 0.919 178 L HN 0.197 nan 8.230 nan 0.000 0.442 179 R N -1.918 118.642 120.500 0.100 0.000 2.139 179 R HA -0.256 4.085 4.340 0.001 0.000 0.243 179 R C 2.085 178.445 176.300 0.101 0.000 1.145 179 R CA 1.767 57.904 56.100 0.062 0.000 0.976 179 R CB -0.382 29.933 30.300 0.024 0.000 0.866 179 R HN 0.353 nan 8.270 nan 0.000 0.449 180 Y N -0.926 119.443 120.300 0.116 0.000 2.165 180 Y HA -0.074 4.477 4.550 0.001 0.000 0.286 180 Y C 2.330 178.285 175.900 0.091 0.000 1.155 180 Y CA 1.721 59.879 58.100 0.095 0.000 1.164 180 Y CB -0.594 37.917 38.460 0.084 0.000 0.978 180 Y HN 0.234 nan 8.280 nan 0.000 0.513 181 G N -1.664 107.297 108.800 0.268 0.000 3.042 181 G HA2 -0.040 3.921 3.960 0.001 0.000 0.212 181 G HA3 -0.040 3.921 3.960 0.001 0.000 0.212 181 G C 1.350 176.366 174.900 0.192 0.000 1.166 181 G CA -0.108 45.117 45.100 0.207 0.000 0.767 181 G HN 0.331 nan 8.290 nan 0.000 0.546 182 Q N 0.122 120.020 119.800 0.163 0.000 2.181 182 Q HA -0.087 4.254 4.340 0.001 0.000 0.205 182 Q C 2.754 178.821 176.000 0.113 0.000 0.980 182 Q CA 1.208 57.085 55.803 0.123 0.000 0.862 182 Q CB -0.111 28.680 28.738 0.089 0.000 0.905 182 Q HN 0.479 nan 8.270 nan 0.000 0.429 183 A N -0.188 122.708 122.820 0.127 0.000 2.121 183 A HA -0.149 4.171 4.320 0.001 0.000 0.218 183 A C 0.823 178.495 177.584 0.147 0.000 1.154 183 A CA 0.549 52.653 52.037 0.112 0.000 0.679 183 A CB -0.506 18.558 19.000 0.105 0.000 0.795 183 A HN 0.440 nan 8.150 nan 0.000 0.458 184 H N 0.249 119.359 119.070 0.065 0.000 2.846 184 H HA 0.204 4.761 4.556 0.001 0.000 0.278 184 H C -1.817 173.549 175.328 0.062 0.000 1.117 184 H CA -1.935 54.150 56.048 0.061 0.000 1.406 184 H CB 1.013 30.816 29.762 0.069 0.000 1.445 184 H HN 0.089 nan 8.280 nan 0.000 0.469 185 P HA -0.196 nan 4.420 nan 0.000 0.216 185 P C 1.181 178.306 177.300 -0.292 0.000 1.157 185 P CA 1.915 64.903 63.100 -0.188 0.000 0.880 185 P CB 0.151 31.783 31.700 -0.113 0.000 0.791 186 A N -1.353 121.113 122.820 -0.590 0.000 2.121 186 A HA -0.115 4.205 4.320 0.001 0.000 0.218 186 A C 2.036 179.499 177.584 -0.202 0.000 1.154 186 A CA 0.780 52.591 52.037 -0.376 0.000 0.679 186 A CB -1.473 17.354 19.000 -0.288 0.000 0.795 186 A HN 0.122 nan 8.150 nan 0.000 0.458 187 L N -0.382 120.716 121.223 -0.208 0.000 1.990 187 L HA -0.134 4.207 4.340 0.001 0.000 0.213 187 L C 1.861 178.881 176.870 0.250 0.000 1.072 187 L CA 1.998 56.935 54.840 0.161 0.000 0.755 187 L CB -0.259 41.947 42.059 0.245 0.000 0.889 187 L HN 0.415 nan 8.230 nan 0.000 0.432 188 L N -1.300 120.035 121.223 0.186 0.000 2.628 188 L HA 0.089 4.430 4.340 0.001 0.000 0.229 188 L C 2.013 178.975 176.870 0.153 0.000 1.137 188 L CA -0.095 54.916 54.840 0.286 0.000 0.909 188 L CB -0.343 41.849 42.059 0.221 0.000 1.137 188 L HN 0.305 nan 8.230 nan 0.000 0.470 189 E N 1.186 121.403 120.200 0.029 0.000 2.085 189 E HA -0.203 4.148 4.350 0.001 0.000 0.194 189 E C -0.639 175.876 176.600 -0.143 0.000 0.994 189 E CA 1.285 57.655 56.400 -0.050 0.000 0.801 189 E CB -0.575 29.082 29.700 -0.073 0.000 0.743 189 E HN 0.482 nan 8.360 nan 0.000 0.453 190 P HA -0.034 nan 4.420 nan 0.000 0.241 190 P C -0.441 176.368 177.300 -0.818 0.000 1.191 190 P CA 0.743 63.438 63.100 -0.676 0.000 0.771 190 P CB 0.169 31.250 31.700 -1.032 0.000 0.929 191 F N -1.332 118.656 119.950 0.063 0.000 2.531 191 F HA 0.372 4.899 4.527 0.001 0.000 0.333 191 F C -1.818 174.033 175.800 0.084 0.000 1.292 191 F CA -2.532 55.519 58.000 0.085 0.000 1.184 191 F CB 0.900 39.969 39.000 0.115 0.000 1.426 191 F HN -0.143 nan 8.300 nan 0.000 0.559 192 P HA -0.236 nan 4.420 nan 0.000 0.216 192 P C 1.725 179.101 177.300 0.126 0.000 1.153 192 P CA 1.969 65.133 63.100 0.107 0.000 0.858 192 P CB 0.345 32.080 31.700 0.058 0.000 0.789 193 A N -0.749 122.169 122.820 0.163 0.000 1.933 193 A HA -0.147 4.173 4.320 0.001 0.000 0.218 193 A C 2.318 180.008 177.584 0.176 0.000 1.175 193 A CA 1.770 53.905 52.037 0.164 0.000 0.628 193 A CB -1.686 17.446 19.000 0.219 0.000 0.814 193 A HN 0.043 nan 8.150 nan 0.000 0.444 194 V N -0.197 119.888 119.914 0.285 0.000 2.358 194 V HA -0.213 3.908 4.120 0.001 0.000 0.246 194 V C 3.052 179.295 176.094 0.248 0.000 1.047 194 V CA 1.810 64.300 62.300 0.317 0.000 1.035 194 V CB -1.268 30.764 31.823 0.349 0.000 0.658 194 V HN 0.603 nan 8.190 nan 0.000 0.452 195 A N 0.190 123.124 122.820 0.190 0.000 1.908 195 A HA -0.162 4.158 4.320 0.001 0.000 0.218 195 A C 2.423 180.019 177.584 0.020 0.000 1.181 195 A CA 2.231 54.331 52.037 0.105 0.000 0.627 195 A CB -0.810 18.241 19.000 0.085 0.000 0.818 195 A HN 0.580 nan 8.150 nan 0.000 0.445 196 A N -1.520 121.307 122.820 0.011 0.000 1.933 196 A HA -0.139 4.181 4.320 0.001 0.000 0.218 196 A C 1.985 179.497 177.584 -0.119 0.000 1.175 196 A CA 1.594 53.599 52.037 -0.052 0.000 0.628 196 A CB -0.865 18.113 19.000 -0.037 0.000 0.814 196 A HN 0.941 nan 8.150 nan 0.000 0.444 197 W N 0.253 121.328 121.300 -0.374 0.000 2.381 197 W HA -0.095 4.565 4.660 0.001 0.000 0.301 197 W C 1.554 177.885 176.519 -0.313 0.000 1.205 197 W CA 1.506 58.519 57.345 -0.554 0.000 1.285 197 W CB -0.381 28.323 29.460 -1.260 0.000 1.133 197 W HN 0.255 nan 8.180 nan 0.000 0.521 198 L N 1.426 122.376 121.223 -0.455 0.000 2.083 198 L HA -0.148 4.193 4.340 0.001 0.000 0.209 198 L C 1.955 178.516 176.870 -0.514 0.000 1.083 198 L CA 2.744 57.173 54.840 -0.685 0.000 0.752 198 L CB -1.319 40.588 42.059 -0.254 0.000 0.899 198 L HN 0.136 nan 8.230 nan 0.000 0.433 199 D N -0.971 119.235 120.400 -0.323 0.000 2.144 199 D HA -0.239 4.402 4.640 0.001 0.000 0.200 199 D C 2.386 178.516 176.300 -0.283 0.000 0.978 199 D CA 1.106 54.950 54.000 -0.260 0.000 0.833 199 D CB -0.052 40.654 40.800 -0.158 0.000 0.961 199 D HN 0.280 nan 8.370 nan 0.000 0.470 200 R N -0.602 119.717 120.500 -0.301 0.000 2.081 200 R HA -0.089 4.252 4.340 0.001 0.000 0.235 200 R C 1.983 178.130 176.300 -0.255 0.000 1.131 200 R CA 1.577 57.533 56.100 -0.240 0.000 0.960 200 R CB -0.466 29.687 30.300 -0.246 0.000 0.856 200 R HN 0.292 nan 8.270 nan 0.000 0.436 201 C N 0.468 119.531 119.300 -0.395 0.000 2.466 201 C HA 0.009 4.470 4.460 0.001 0.000 0.278 201 C C 2.362 177.110 174.990 -0.404 0.000 1.288 201 C CA 0.481 59.318 59.018 -0.302 0.000 1.722 201 C CB -0.628 26.939 27.740 -0.288 0.000 2.017 201 C HN 0.570 nan 8.230 nan 0.000 0.488 202 Q N 1.057 120.465 119.800 -0.654 0.000 2.472 202 Q HA -0.064 4.277 4.340 0.001 0.000 0.208 202 Q C 2.083 177.850 176.000 -0.390 0.000 0.958 202 Q CA 1.295 56.484 55.803 -1.022 0.000 0.932 202 Q CB -0.137 27.928 28.738 -1.122 0.000 1.007 202 Q HN 0.839 nan 8.270 nan 0.000 0.508 203 S N -0.160 115.383 115.700 -0.262 0.000 2.527 203 S HA 0.054 4.525 4.470 0.001 0.000 0.222 203 S C 0.715 175.255 174.600 -0.100 0.000 0.985 203 S CA -0.302 57.816 58.200 -0.137 0.000 0.921 203 S CB 0.068 63.194 63.200 -0.123 0.000 0.772 203 S HN 0.165 nan 8.310 nan 0.000 0.529 204 R N 2.057 122.480 120.500 -0.128 0.000 2.623 204 R HA 0.171 4.512 4.340 0.001 0.000 0.271 204 R C -1.828 174.456 176.300 -0.027 0.000 1.043 204 R CA -1.303 54.742 56.100 -0.090 0.000 1.083 204 R CB -0.157 30.062 30.300 -0.135 0.000 0.974 204 R HN 0.138 nan 8.270 nan 0.000 0.436 205 P HA -0.201 nan 4.420 nan 0.000 0.216 205 P C 0.818 178.113 177.300 -0.008 0.000 1.150 205 P CA 1.532 64.624 63.100 -0.014 0.000 0.837 205 P CB 0.174 31.870 31.700 -0.006 0.000 0.786 206 A N -1.491 121.361 122.820 0.052 0.000 1.969 206 A HA -0.188 4.133 4.320 0.001 0.000 0.218 206 A C 2.069 179.604 177.584 -0.082 0.000 1.169 206 A CA 1.203 53.299 52.037 0.099 0.000 0.635 206 A CB -1.739 17.442 19.000 0.302 0.000 0.810 206 A HN 0.154 nan 8.150 nan 0.000 0.445 207 F N 0.575 120.270 119.950 -0.425 0.000 2.113 207 F HA -0.098 4.430 4.527 0.001 0.000 0.297 207 F C 2.360 177.862 175.800 -0.497 0.000 1.103 207 F CA 1.713 59.158 58.000 -0.926 0.000 1.248 207 F CB -0.257 38.099 39.000 -1.073 0.000 0.999 207 F HN 0.096 nan 8.300 nan 0.000 0.475 208 R N -0.080 120.267 120.500 -0.255 0.000 2.091 208 R HA -0.132 4.208 4.340 0.001 0.000 0.238 208 R C 0.967 177.093 176.300 -0.290 0.000 1.136 208 R CA 0.957 56.906 56.100 -0.251 0.000 0.959 208 R CB -0.899 29.341 30.300 -0.101 0.000 0.856 208 R HN 0.237 nan 8.270 nan 0.000 0.437 213 R N 1.427 121.699 120.500 -0.381 0.000 2.090 213 R HA 0.059 4.400 4.340 0.001 0.000 0.228 213 R C 2.365 178.297 176.300 -0.614 0.000 1.110 213 R CA 1.412 57.182 56.100 -0.549 0.000 0.973 213 R CB -0.080 29.710 30.300 -0.850 0.000 0.869 213 R HN -0.017 nan 8.270 nan 0.000 0.440 214 R N 0.824 121.011 120.500 -0.523 0.000 2.075 214 R HA -0.078 4.263 4.340 0.001 0.000 0.232 214 R C 2.093 178.318 176.300 -0.126 0.000 1.126 214 R CA 1.477 57.448 56.100 -0.214 0.000 0.963 214 R CB -0.183 30.065 30.300 -0.085 0.000 0.858 214 R HN 0.198 nan 8.270 nan 0.000 0.435 215 A N 0.642 123.367 122.820 -0.158 0.000 1.930 215 A HA -0.024 4.296 4.320 0.001 0.000 0.217 215 A C 2.273 179.799 177.584 -0.098 0.000 1.175 215 A CA 1.483 53.453 52.037 -0.113 0.000 0.627 215 A CB -0.644 18.283 19.000 -0.122 0.000 0.815 215 A HN 0.520 nan 8.150 nan 0.000 0.443 216 A N -0.431 122.315 122.820 -0.123 0.000 2.168 216 A HA 0.077 4.397 4.320 0.001 0.000 0.215 216 A C 1.061 178.606 177.584 -0.066 0.000 1.152 216 A CA 0.659 52.639 52.037 -0.095 0.000 0.716 216 A CB -0.361 18.573 19.000 -0.110 0.000 0.794 216 A HN 0.656 nan 8.150 nan 0.000 0.465 217 E N 0.288 120.454 120.200 -0.056 0.000 2.392 217 E HA 0.342 4.692 4.350 0.001 0.000 0.264 217 E C 0.659 177.251 176.600 -0.014 0.000 1.024 217 E CA -0.067 56.336 56.400 0.005 0.000 0.903 217 E CB 0.511 30.262 29.700 0.084 0.000 0.963 217 E HN 0.302 nan 8.360 nan 0.000 0.432 218 G N 2.372 111.148 108.800 -0.040 0.000 2.491 218 G HA2 0.012 3.973 3.960 0.001 0.000 0.242 218 G HA3 0.012 3.973 3.960 0.001 0.000 0.242 218 G C -0.741 173.997 174.900 -0.270 0.000 1.266 218 G CA -0.196 44.816 45.100 -0.146 0.000 0.844 218 G HN 0.671 nan 8.290 nan 0.000 0.571 219 H N 0.378 119.238 119.070 -0.351 0.000 2.487 219 H HA 0.519 5.076 4.556 0.001 0.000 0.333 219 H C -0.459 174.591 175.328 -0.462 0.000 1.114 219 H CA -0.484 55.387 56.048 -0.295 0.000 1.310 219 H CB 0.696 30.384 29.762 -0.124 0.000 1.462 219 H HN 0.478 nan 8.280 nan 0.000 0.516 220 H N 3.147 121.856 119.070 -0.602 0.000 2.759 220 H HA 0.208 4.764 4.556 0.001 0.000 0.354 220 H C -0.692 174.372 175.328 -0.440 0.000 1.074 220 H CA -0.615 55.208 56.048 -0.376 0.000 1.226 220 H CB 1.362 31.018 29.762 -0.178 0.000 1.648 220 H HN 0.743 nan 8.280 nan 0.000 0.529 221 H N 0.000 118.952 119.070 -0.197 0.000 2.539 221 H HA 0.000 4.557 4.556 0.001 0.000 0.296 221 H CA 0.000 55.982 56.048 -0.111 0.000 1.023 221 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 221 H HN 0.000 nan 8.280 nan 0.000 0.496