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 3h6f_1_S DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXXGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.602 174.600 0.003 0.000 1.055 8 S CA 0.000 58.201 58.200 0.002 0.000 1.107 8 S CB 0.000 63.202 63.200 0.003 0.000 0.593 9 P HA -0.053 nan 4.420 nan 0.000 0.221 9 P C 1.092 178.405 177.300 0.021 0.000 1.145 9 P CA 0.745 63.851 63.100 0.010 0.000 0.795 9 P CB 0.285 31.993 31.700 0.014 0.000 0.775 10 E N -0.999 119.214 120.200 0.022 0.000 2.276 10 E HA -0.126 4.225 4.350 0.002 0.000 0.193 10 E C 1.923 178.542 176.600 0.032 0.000 0.983 10 E CA 0.286 56.705 56.400 0.032 0.000 0.861 10 E CB 0.162 29.879 29.700 0.028 0.000 0.817 10 E HN 0.052 nan 8.360 nan 0.000 0.485 11 Q N 0.494 120.306 119.800 0.020 0.000 2.123 11 Q HA 0.003 4.344 4.340 0.002 0.000 0.199 11 Q C 1.764 177.770 176.000 0.010 0.000 0.966 11 Q CA 1.584 57.397 55.803 0.016 0.000 0.845 11 Q CB -0.143 28.600 28.738 0.008 0.000 0.907 11 Q HN 0.254 nan 8.270 nan 0.000 0.439 12 A N 0.025 122.845 122.820 -0.001 0.000 1.898 12 A HA -0.145 4.176 4.320 0.002 0.000 0.216 12 A C 2.042 179.609 177.584 -0.029 0.000 1.181 12 A CA 1.507 53.529 52.037 -0.025 0.000 0.620 12 A CB -0.497 18.480 19.000 -0.038 0.000 0.819 12 A HN 0.414 nan 8.150 nan 0.000 0.442 13 M N -1.076 118.535 119.600 0.017 0.000 2.159 13 M HA -0.088 4.393 4.480 0.002 0.000 0.263 13 M C 2.277 178.667 176.300 0.150 0.000 1.063 13 M CA 1.380 56.736 55.300 0.093 0.000 1.110 13 M CB -0.794 31.886 32.600 0.134 0.000 1.374 13 M HN 0.454 nan 8.290 nan 0.000 0.411 14 R N -0.161 120.396 120.500 0.096 0.000 2.093 14 R HA -0.074 4.267 4.340 0.002 0.000 0.224 14 R C 1.891 178.234 176.300 0.072 0.000 1.101 14 R CA 0.951 57.108 56.100 0.096 0.000 0.979 14 R CB 0.112 30.451 30.300 0.064 0.000 0.877 14 R HN 0.444 nan 8.270 nan 0.000 0.441 15 E N -0.265 119.955 120.200 0.033 0.000 2.152 15 E HA -0.149 4.202 4.350 0.002 0.000 0.192 15 E C 2.062 178.658 176.600 -0.006 0.000 0.983 15 E CA 0.770 57.175 56.400 0.008 0.000 0.818 15 E CB 0.130 29.825 29.700 -0.008 0.000 0.758 15 E HN 0.243 nan 8.360 nan 0.000 0.467 16 R N 0.211 120.697 120.500 -0.024 0.000 2.073 16 R HA -0.029 4.312 4.340 0.002 0.000 0.229 16 R C 2.576 178.919 176.300 0.071 0.000 1.120 16 R CA 1.047 57.100 56.100 -0.078 0.000 0.967 16 R CB -0.243 29.844 30.300 -0.355 0.000 0.862 16 R HN -0.028 nan 8.270 nan 0.000 0.436 17 S N 0.447 116.286 115.700 0.232 0.000 2.399 17 S HA -0.160 4.311 4.470 0.002 0.000 0.231 17 S C 1.730 176.324 174.600 -0.009 0.000 1.022 17 S CA 1.364 59.741 58.200 0.295 0.000 0.983 17 S CB 0.010 63.458 63.200 0.415 0.000 0.803 17 S HN 0.188 nan 8.310 nan 0.000 0.480 18 E N 0.986 121.194 120.200 0.012 0.000 2.076 18 E HA 0.079 4.430 4.350 0.002 0.000 0.190 18 E C 1.926 178.487 176.600 -0.065 0.000 0.979 18 E CA 0.629 57.015 56.400 -0.023 0.000 0.807 18 E CB -0.400 29.303 29.700 0.005 0.000 0.761 18 E HN 0.505 nan 8.360 nan 0.000 0.454 19 L N -0.382 120.807 121.223 -0.057 0.000 2.046 19 L HA -0.177 4.164 4.340 0.002 0.000 0.208 19 L C 2.101 178.915 176.870 -0.093 0.000 1.077 19 L CA 1.545 56.351 54.840 -0.056 0.000 0.747 19 L CB -0.250 41.786 42.059 -0.039 0.000 0.896 19 L HN 0.231 nan 8.230 nan 0.000 0.432 20 A N -0.516 122.198 122.820 -0.177 0.000 1.872 20 A HA -0.202 4.118 4.320 0.002 0.000 0.214 20 A C 2.401 179.774 177.584 -0.352 0.000 1.187 20 A CA 1.315 53.181 52.037 -0.286 0.000 0.614 20 A CB -0.554 18.150 19.000 -0.493 0.000 0.826 20 A HN 0.403 nan 8.150 nan 0.000 0.442 21 R N 0.001 120.243 120.500 -0.431 0.000 2.096 21 R HA -0.115 4.226 4.340 0.002 0.000 0.235 21 R C 1.935 178.185 176.300 -0.085 0.000 1.127 21 R CA 1.693 57.659 56.100 -0.224 0.000 0.968 21 R CB -0.185 30.042 30.300 -0.122 0.000 0.861 21 R HN 0.495 nan 8.270 nan 0.000 0.440 22 K N -1.094 119.261 120.400 -0.075 0.000 2.155 22 K HA -0.032 4.289 4.320 0.002 0.000 0.203 22 K C 1.956 178.543 176.600 -0.021 0.000 1.052 22 K CA 1.133 57.401 56.287 -0.033 0.000 0.948 22 K CB -0.079 32.406 32.500 -0.026 0.000 0.728 22 K HN 0.301 nan 8.250 nan 0.000 0.448 23 G N 1.208 109.989 108.800 -0.031 0.000 2.421 23 G HA2 -0.177 3.784 3.960 0.002 0.000 0.217 23 G HA3 -0.177 3.784 3.960 0.002 0.000 0.217 23 G C 1.460 176.370 174.900 0.016 0.000 1.143 23 G CA 0.409 45.506 45.100 -0.006 0.000 0.784 23 G HN 0.117 nan 8.290 nan 0.000 0.541 24 I N 1.165 121.742 120.570 0.011 0.000 2.406 24 I HA -0.024 4.147 4.170 0.002 0.000 0.249 24 I C 3.156 179.294 176.117 0.035 0.000 1.122 24 I CA 0.789 62.112 61.300 0.038 0.000 1.431 24 I CB -0.068 37.963 38.000 0.052 0.000 1.087 24 I HN 0.201 nan 8.210 nan 0.000 0.424 25 A N 0.688 123.521 122.820 0.022 0.000 2.015 25 A HA -0.138 4.183 4.320 0.002 0.000 0.219 25 A C 2.310 179.908 177.584 0.022 0.000 1.163 25 A CA 1.299 53.349 52.037 0.022 0.000 0.646 25 A CB -0.454 18.555 19.000 0.016 0.000 0.806 25 A HN 0.306 nan 8.150 nan 0.000 0.448 26 R N -0.847 119.667 120.500 0.022 0.000 2.276 26 R HA 0.296 4.637 4.340 0.002 0.000 0.196 26 R C 0.785 177.104 176.300 0.033 0.000 0.961 26 R CA 0.424 56.538 56.100 0.023 0.000 1.024 26 R CB -0.019 30.291 30.300 0.017 0.000 0.940 26 R HN 0.482 nan 8.270 nan 0.000 0.480 27 A N 0.910 123.757 122.820 0.045 0.000 2.264 27 A HA 0.358 4.679 4.320 0.002 0.000 0.304 27 A C -0.419 177.197 177.584 0.053 0.000 1.100 27 A CA -0.544 51.530 52.037 0.062 0.000 0.839 27 A CB 0.596 19.653 19.000 0.095 0.000 1.121 27 A HN 0.087 nan 8.150 nan 0.000 0.496 28 K N 0.440 120.876 120.400 0.060 0.000 2.276 28 K HA 0.332 4.653 4.320 0.002 0.000 0.259 28 K C -0.044 176.578 176.600 0.036 0.000 1.001 28 K CA 0.098 56.413 56.287 0.046 0.000 0.927 28 K CB 0.464 32.994 32.500 0.051 0.000 0.969 28 K HN 0.623 nan 8.250 nan 0.000 0.490 29 S N 0.611 116.327 115.700 0.027 0.000 2.616 29 S HA 0.413 4.884 4.470 0.002 0.000 0.277 29 S C -0.650 173.959 174.600 0.015 0.000 1.234 29 S CA -0.954 57.257 58.200 0.018 0.000 1.028 29 S CB 1.252 64.464 63.200 0.019 0.000 0.988 29 S HN 0.274 nan 8.310 nan 0.000 0.522 30 V N 2.419 122.338 119.914 0.008 0.000 2.709 30 V HA 0.635 4.756 4.120 0.002 0.000 0.308 30 V C -0.499 175.625 176.094 0.049 0.000 1.062 30 V CA -0.879 61.431 62.300 0.017 0.000 0.901 30 V CB 1.652 33.451 31.823 -0.040 0.000 1.003 30 V HN 0.765 nan 8.190 nan 0.000 0.425 31 V N 0.871 120.836 119.914 0.085 0.000 2.680 31 V HA 1.049 5.170 4.120 0.002 0.000 0.309 31 V C -0.125 176.066 176.094 0.163 0.000 1.052 31 V CA -0.856 61.507 62.300 0.104 0.000 0.908 31 V CB 1.692 33.550 31.823 0.058 0.000 1.001 31 V HN 1.282 nan 8.190 nan 0.000 0.431 32 A N 5.455 128.369 122.820 0.157 0.000 2.353 32 A HA 0.940 5.261 4.320 0.002 0.000 0.299 32 A C -0.934 176.686 177.584 0.060 0.000 1.089 32 A CA -0.581 51.503 52.037 0.079 0.000 0.736 32 A CB 1.203 20.307 19.000 0.172 0.000 1.195 32 A HN 1.866 nan 8.150 nan 0.000 0.447 33 L N 0.104 121.341 121.223 0.022 0.000 2.409 33 L HA 0.976 5.317 4.340 0.002 0.000 0.262 33 L C 0.021 176.987 176.870 0.159 0.000 0.992 33 L CA -0.911 54.022 54.840 0.154 0.000 0.817 33 L CB 1.504 43.712 42.059 0.248 0.000 1.350 33 L HN 0.781 nan 8.230 nan 0.000 0.411 34 A N 1.745 124.706 122.820 0.234 0.000 2.401 34 A HA 0.645 4.966 4.320 0.002 0.000 0.259 34 A C -0.755 177.002 177.584 0.290 0.000 1.103 34 A CA 0.060 52.223 52.037 0.211 0.000 0.789 34 A CB -0.156 18.962 19.000 0.196 0.000 1.035 34 A HN 1.069 nan 8.150 nan 0.000 0.491 35 Y N -1.158 119.167 120.300 0.041 0.000 2.669 35 Y HA 0.648 5.199 4.550 0.001 0.000 0.335 35 Y C 0.943 176.842 175.900 -0.001 0.000 1.116 35 Y CA -0.450 57.652 58.100 0.003 0.000 1.081 35 Y CB 0.968 39.416 38.460 -0.019 0.000 1.297 35 Y HN 0.640 nan 8.280 nan 0.000 0.484 36 A N 1.027 123.789 122.820 -0.097 0.000 1.908 36 A HA -0.012 4.309 4.320 0.002 0.000 0.218 36 A C 1.996 179.299 177.584 -0.468 0.000 1.181 36 A CA 2.119 54.040 52.037 -0.192 0.000 0.627 36 A CB -1.739 17.236 19.000 -0.041 0.000 0.818 36 A HN 1.236 nan 8.150 nan 0.000 0.445 37 G N -1.809 106.377 108.800 -1.023 0.000 2.448 37 G HA2 0.339 4.300 3.960 0.002 0.000 0.219 37 G HA3 0.339 4.300 3.960 0.002 0.000 0.219 37 G C 0.932 175.304 174.900 -0.880 0.000 1.127 37 G CA 1.094 45.607 45.100 -0.977 0.000 0.766 37 G HN 1.583 nan 8.290 nan 0.000 0.552 38 G N -1.773 106.354 108.800 -1.121 0.000 2.295 38 G HA2 0.186 4.147 3.960 0.002 0.000 0.155 38 G HA3 0.186 4.147 3.960 0.002 0.000 0.155 38 G C -1.271 173.498 174.900 -0.219 0.000 1.307 38 G CA -0.121 44.726 45.100 -0.422 0.000 1.140 38 G HN 0.556 nan 8.290 nan 0.000 0.470 39 V N 0.997 120.901 119.914 -0.018 0.000 2.532 39 V HA 0.724 4.845 4.120 0.002 0.000 0.295 39 V C -0.254 175.829 176.094 -0.019 0.000 1.041 39 V CA -0.464 61.819 62.300 -0.027 0.000 0.926 39 V CB 1.388 33.090 31.823 -0.201 0.000 0.992 39 V HN 0.939 nan 8.190 nan 0.000 0.457 40 L N 5.056 126.218 121.223 -0.103 0.000 2.341 40 L HA 0.699 5.040 4.340 0.002 0.000 0.278 40 L C -1.352 175.354 176.870 -0.273 0.000 1.005 40 L CA 0.124 54.874 54.840 -0.149 0.000 0.818 40 L CB 1.388 43.365 42.059 -0.137 0.000 1.259 40 L HN 0.430 nan 8.230 nan 0.000 0.418 41 F N 4.787 124.770 119.950 0.055 0.000 2.449 41 F HA 0.659 5.187 4.527 0.001 0.000 0.342 41 F C -0.310 175.505 175.800 0.025 0.000 1.127 41 F CA -0.717 57.316 58.000 0.055 0.000 0.975 41 F CB 2.058 41.115 39.000 0.095 0.000 1.146 41 F HN 0.141 nan 8.300 nan 0.000 0.444 42 V N 3.102 123.136 119.914 0.200 0.000 2.531 42 V HA 0.876 4.997 4.120 0.002 0.000 0.301 42 V C -0.440 175.710 176.094 0.095 0.000 1.034 42 V CA -0.817 61.548 62.300 0.108 0.000 0.865 42 V CB 1.416 33.269 31.823 0.050 0.000 0.995 42 V HN 0.882 nan 8.190 nan 0.000 0.424 43 A N 3.159 126.025 122.820 0.076 0.000 2.435 43 A HA 0.751 5.072 4.320 0.002 0.000 0.304 43 A C -0.520 177.091 177.584 0.046 0.000 1.064 43 A CA -0.653 51.417 52.037 0.055 0.000 0.727 43 A CB 1.505 20.533 19.000 0.047 0.000 1.284 43 A HN 0.813 nan 8.150 nan 0.000 0.415 44 E N 1.277 121.500 120.200 0.038 0.000 1.996 44 E HA 0.274 4.625 4.350 0.002 0.000 0.280 44 E C -0.997 175.630 176.600 0.044 0.000 1.092 44 E CA -0.119 56.301 56.400 0.035 0.000 0.862 44 E CB 0.186 29.903 29.700 0.028 0.000 1.066 44 E HN 0.505 nan 8.360 nan 0.000 0.396 45 N N 5.528 124.254 118.700 0.044 0.000 2.571 45 N HA 0.203 4.944 4.740 0.002 0.000 0.286 45 N C -2.221 173.308 175.510 0.031 0.000 1.138 45 N CA -1.589 51.490 53.050 0.049 0.000 0.859 45 N CB 1.610 40.140 38.487 0.072 0.000 1.414 45 N HN 0.201 nan 8.380 nan 0.000 0.529 46 P HA -0.030 nan 4.420 nan 0.000 0.225 46 P C 0.278 177.578 177.300 -0.000 0.000 1.156 46 P CA 0.367 63.472 63.100 0.008 0.000 0.787 46 P CB 0.338 32.040 31.700 0.003 0.000 0.802 47 S N 0.020 115.715 115.700 -0.008 0.000 2.564 47 S HA 0.127 4.598 4.470 0.002 0.000 0.278 47 S C 1.175 175.770 174.600 -0.008 0.000 1.333 47 S CA -0.443 57.741 58.200 -0.027 0.000 1.048 47 S CB 0.512 63.671 63.200 -0.068 0.000 0.900 47 S HN -0.026 nan 8.310 nan 0.000 0.505 48 R N 2.217 122.709 120.500 -0.012 0.000 2.290 48 R HA 0.219 4.560 4.340 0.002 0.000 0.197 48 R C 1.327 177.630 176.300 0.006 0.000 0.913 48 R CA 0.522 56.625 56.100 0.005 0.000 1.040 48 R CB 0.043 30.345 30.300 0.003 0.000 0.992 48 R HN 0.627 nan 8.270 nan 0.000 0.500 49 S N -0.142 115.545 115.700 -0.021 0.000 2.566 49 S HA 0.235 4.705 4.470 0.002 0.000 0.234 49 S C 0.296 174.873 174.600 -0.037 0.000 1.075 49 S CA -0.180 58.005 58.200 -0.025 0.000 0.926 49 S CB 0.433 63.602 63.200 -0.051 0.000 0.811 49 S HN 0.108 nan 8.310 nan 0.000 0.518 50 L N 3.999 125.140 121.223 -0.135 0.000 2.363 50 L HA 0.261 4.602 4.340 0.002 0.000 0.286 50 L C -0.155 176.755 176.870 0.067 0.000 1.106 50 L CA -0.313 54.369 54.840 -0.264 0.000 0.859 50 L CB 0.139 41.747 42.059 -0.752 0.000 1.223 50 L HN 0.187 nan 8.230 nan 0.000 0.446 51 Q N 3.584 123.561 119.800 0.295 0.000 2.288 51 Q HA 0.178 4.519 4.340 0.002 0.000 0.254 51 Q C 0.152 176.467 176.000 0.524 0.000 0.932 51 Q CA -0.098 55.911 55.803 0.344 0.000 0.902 51 Q CB 1.862 30.767 28.738 0.278 0.000 1.203 51 Q HN 0.546 nan 8.270 nan 0.000 0.415 52 K N 1.195 121.806 120.400 0.353 0.000 2.367 52 K HA 0.297 4.618 4.320 0.002 0.000 0.195 52 K C 0.345 176.965 176.600 0.034 0.000 1.060 52 K CA 0.336 56.761 56.287 0.230 0.000 1.022 52 K CB 0.758 33.312 32.500 0.091 0.000 0.894 52 K HN 0.455 nan 8.250 nan 0.000 0.540 53 I N 0.258 120.893 120.570 0.109 0.000 2.509 53 I HA 0.222 4.393 4.170 0.002 0.000 0.293 53 I C -0.451 175.769 176.117 0.171 0.000 1.020 53 I CA -0.666 60.660 61.300 0.044 0.000 1.088 53 I CB 2.148 40.194 38.000 0.077 0.000 1.267 53 I HN -0.158 nan 8.210 nan 0.000 0.430 54 S N 3.513 119.242 115.700 0.049 0.000 2.588 54 S HA 0.296 4.767 4.470 0.002 0.000 0.269 54 S C -1.385 172.779 174.600 -0.728 0.000 1.157 54 S CA -0.724 57.301 58.200 -0.292 0.000 0.824 54 S CB 1.705 64.844 63.200 -0.101 0.000 1.126 54 S HN 0.673 nan 8.310 nan 0.000 0.464 55 E N 1.791 121.313 120.200 -1.129 0.000 2.313 55 E HA 0.373 4.724 4.350 0.002 0.000 0.276 55 E C 0.127 176.577 176.600 -0.249 0.000 1.031 55 E CA -0.275 55.661 56.400 -0.774 0.000 0.857 55 E CB 0.655 29.983 29.700 -0.619 0.000 1.040 55 E HN 0.630 nan 8.360 nan 0.000 0.408 56 L N 3.538 124.741 121.223 -0.034 0.000 2.435 56 L HA 0.253 4.594 4.340 0.002 0.000 0.195 56 L C 0.064 177.058 176.870 0.207 0.000 1.072 56 L CA 0.066 54.954 54.840 0.080 0.000 0.833 56 L CB 0.387 42.549 42.059 0.173 0.000 1.081 56 L HN 0.602 nan 8.230 nan 0.000 0.485 57 Y N -0.930 119.395 120.300 0.041 0.000 2.900 57 Y HA 0.134 4.685 4.550 0.002 0.000 0.318 57 Y C 0.491 176.435 175.900 0.074 0.000 1.457 57 Y CA -1.000 57.133 58.100 0.054 0.000 1.082 57 Y CB 0.600 39.102 38.460 0.070 0.000 1.419 57 Y HN -0.078 nan 8.280 nan 0.000 0.459 58 D N 0.331 120.675 120.400 -0.093 0.000 2.230 58 D HA -0.198 4.443 4.640 0.002 0.000 0.189 58 D C 1.130 177.479 176.300 0.081 0.000 1.006 58 D CA 1.973 55.959 54.000 -0.024 0.000 0.853 58 D CB 0.101 40.909 40.800 0.014 0.000 0.959 58 D HN 0.331 nan 8.370 nan 0.000 0.449 59 R N -0.295 120.267 120.500 0.104 0.000 2.472 59 R HA 0.261 4.602 4.340 0.002 0.000 0.279 59 R C -0.299 176.094 176.300 0.154 0.000 0.953 59 R CA -0.112 56.026 56.100 0.062 0.000 1.088 59 R CB 0.533 30.751 30.300 -0.137 0.000 1.197 59 R HN 0.068 nan 8.270 nan 0.000 0.536 60 V N 0.321 120.368 119.914 0.222 0.000 2.459 60 V HA 0.732 4.853 4.120 0.002 0.000 0.295 60 V C 0.570 176.843 176.094 0.298 0.000 1.029 60 V CA -0.915 61.543 62.300 0.263 0.000 0.874 60 V CB 1.805 33.780 31.823 0.254 0.000 0.985 60 V HN 0.267 nan 8.190 nan 0.000 0.438 61 G N 2.299 111.329 108.800 0.383 0.000 2.537 61 G HA2 0.753 4.714 3.960 0.002 0.000 0.308 61 G HA3 0.753 4.714 3.960 0.002 0.000 0.308 61 G C -1.831 173.290 174.900 0.368 0.000 1.237 61 G CA -0.539 44.818 45.100 0.429 0.000 0.968 61 G HN 0.511 nan 8.290 nan 0.000 0.481 62 F N 0.389 120.294 119.950 -0.075 0.000 2.565 62 F HA 0.770 5.298 4.527 0.002 0.000 0.313 62 F C -0.289 175.206 175.800 -0.508 0.000 1.091 62 F CA -0.708 57.181 58.000 -0.184 0.000 0.915 62 F CB 2.330 41.267 39.000 -0.106 0.000 1.208 62 F HN 0.785 nan 8.300 nan 0.000 0.453 63 A N 3.630 125.831 122.820 -1.030 0.000 2.517 63 A HA 0.947 5.268 4.320 0.002 0.000 0.297 63 A C -1.851 175.095 177.584 -1.065 0.000 1.050 63 A CA -0.081 51.408 52.037 -0.912 0.000 0.694 63 A CB 1.235 19.804 19.000 -0.718 0.000 1.277 63 A HN 1.646 nan 8.150 nan 0.000 0.400 64 A N 0.396 122.651 122.820 -0.943 0.000 2.587 64 A HA 1.017 5.338 4.320 0.002 0.000 0.293 64 A C -0.517 176.542 177.584 -0.875 0.000 1.087 64 A CA -0.035 51.401 52.037 -1.001 0.000 0.692 64 A CB 1.436 19.651 19.000 -1.307 0.000 1.291 64 A HN 2.601 nan 8.150 nan 0.000 0.407 65 A N -0.109 122.370 122.820 -0.568 0.000 2.449 65 A HA 1.008 5.329 4.320 0.002 0.000 0.302 65 A C 0.263 177.840 177.584 -0.013 0.000 1.048 65 A CA 0.277 52.168 52.037 -0.243 0.000 0.708 65 A CB 1.221 20.155 19.000 -0.110 0.000 1.274 65 A HN 2.865 nan 8.150 nan 0.000 0.410 66 G N 0.658 109.591 108.800 0.221 0.000 2.236 66 G HA2 0.164 4.125 3.960 0.002 0.000 0.231 66 G HA3 0.164 4.125 3.960 0.002 0.000 0.231 66 G C -0.649 174.468 174.900 0.362 0.000 1.334 66 G CA -0.359 44.904 45.100 0.271 0.000 1.137 66 G HN 0.847 nan 8.290 nan 0.000 0.482 67 K N 0.470 120.986 120.400 0.194 0.000 2.349 67 K HA 0.431 4.752 4.320 0.002 0.000 0.289 67 K C 1.221 177.673 176.600 -0.248 0.000 1.064 67 K CA -0.317 55.981 56.287 0.018 0.000 0.947 67 K CB 0.243 32.707 32.500 -0.060 0.000 1.007 67 K HN 0.411 nan 8.250 nan 0.000 0.478 68 F N 5.107 124.744 119.950 -0.522 0.000 2.043 68 F HA -0.361 4.167 4.527 0.001 0.000 0.297 68 F C 1.687 176.998 175.800 -0.815 0.000 1.118 68 F CA 2.712 60.086 58.000 -1.042 0.000 1.202 68 F CB -0.408 38.272 39.000 -0.535 0.000 0.965 68 F HN 0.847 nan 8.300 nan 0.000 0.482 69 N N -0.588 117.876 118.700 -0.393 0.000 2.258 69 N HA -0.235 4.506 4.740 0.002 0.000 0.187 69 N C 1.453 176.689 175.510 -0.458 0.000 1.012 69 N CA 1.842 54.676 53.050 -0.361 0.000 0.870 69 N CB -0.637 37.763 38.487 -0.146 0.000 0.977 69 N HN 0.549 nan 8.380 nan 0.000 0.434 70 E N -0.204 119.677 120.200 -0.533 0.000 2.076 70 E HA -0.088 4.263 4.350 0.002 0.000 0.190 70 E C 1.518 177.955 176.600 -0.271 0.000 0.979 70 E CA 1.123 57.134 56.400 -0.649 0.000 0.807 70 E CB -0.188 28.948 29.700 -0.940 0.000 0.761 70 E HN 0.692 nan 8.360 nan 0.000 0.454 71 F N 0.672 120.495 119.950 -0.211 0.000 2.512 71 F HA 0.150 4.677 4.527 0.001 0.000 0.296 71 F C 1.564 177.292 175.800 -0.119 0.000 1.110 71 F CA 0.641 58.608 58.000 -0.055 0.000 1.446 71 F CB -0.400 38.612 39.000 0.020 0.000 1.092 71 F HN -0.153 nan 8.300 nan 0.000 0.554 72 D N 0.740 120.874 120.400 -0.443 0.000 2.183 72 D HA -0.183 4.458 4.640 0.002 0.000 0.203 72 D C 1.960 178.135 176.300 -0.209 0.000 0.969 72 D CA 1.182 54.916 54.000 -0.443 0.000 0.842 72 D CB -0.253 39.962 40.800 -0.973 0.000 0.957 72 D HN 0.274 nan 8.370 nan 0.000 0.484 73 N N -0.628 117.982 118.700 -0.150 0.000 2.188 73 N HA -0.052 4.689 4.740 0.002 0.000 0.184 73 N C 1.640 177.194 175.510 0.073 0.000 1.018 73 N CA 0.869 53.910 53.050 -0.015 0.000 0.858 73 N CB -0.049 38.470 38.487 0.053 0.000 0.989 73 N HN 0.217 nan 8.380 nan 0.000 0.426 74 L N -0.339 120.968 121.223 0.140 0.000 2.179 74 L HA 0.038 4.379 4.340 0.002 0.000 0.208 74 L C 2.574 179.505 176.870 0.102 0.000 1.096 74 L CA 0.506 55.484 54.840 0.230 0.000 0.779 74 L CB -0.328 41.903 42.059 0.288 0.000 0.922 74 L HN 0.215 nan 8.230 nan 0.000 0.443 75 R N 0.549 120.924 120.500 -0.209 0.000 2.075 75 R HA -0.133 4.208 4.340 0.002 0.000 0.232 75 R C 2.453 178.599 176.300 -0.258 0.000 1.126 75 R CA 1.304 57.026 56.100 -0.631 0.000 0.963 75 R CB -0.005 29.910 30.300 -0.642 0.000 0.858 75 R HN 0.260 nan 8.270 nan 0.000 0.435 76 R N -0.758 119.666 120.500 -0.127 0.000 2.075 76 R HA -0.057 4.284 4.340 0.002 0.000 0.232 76 R C 2.353 178.644 176.300 -0.013 0.000 1.126 76 R CA 1.349 57.413 56.100 -0.061 0.000 0.963 76 R CB -0.476 29.800 30.300 -0.040 0.000 0.858 76 R HN 0.367 nan 8.270 nan 0.000 0.435 77 G N -0.101 108.712 108.800 0.022 0.000 2.443 77 G HA2 -0.186 3.775 3.960 0.002 0.000 0.219 77 G HA3 -0.186 3.775 3.960 0.002 0.000 0.219 77 G C 1.405 176.323 174.900 0.030 0.000 1.131 77 G CA 0.780 45.906 45.100 0.044 0.000 0.775 77 G HN 0.456 nan 8.290 nan 0.000 0.547 78 G N 0.826 109.635 108.800 0.015 0.000 2.408 78 G HA2 -0.055 3.906 3.960 0.002 0.000 0.215 78 G HA3 -0.055 3.906 3.960 0.002 0.000 0.215 78 G C 1.715 176.632 174.900 0.028 0.000 1.156 78 G CA 0.482 45.541 45.100 -0.068 0.000 0.793 78 G HN 0.424 nan 8.290 nan 0.000 0.535 79 I N 0.175 120.752 120.570 0.013 0.000 2.315 79 I HA -0.150 4.021 4.170 0.002 0.000 0.248 79 I C 2.788 178.941 176.117 0.060 0.000 1.117 79 I CA 1.174 62.497 61.300 0.039 0.000 1.404 79 I CB -0.024 37.972 38.000 -0.008 0.000 1.071 79 I HN 0.179 nan 8.210 nan 0.000 0.419 80 Q N 0.738 120.567 119.800 0.049 0.000 2.084 80 Q HA -0.238 4.103 4.340 0.002 0.000 0.202 80 Q C 2.025 178.060 176.000 0.057 0.000 0.978 80 Q CA 1.922 57.753 55.803 0.046 0.000 0.844 80 Q CB -0.362 28.404 28.738 0.046 0.000 0.898 80 Q HN 0.483 nan 8.270 nan 0.000 0.426 81 F N 0.009 119.922 119.950 -0.062 0.000 2.098 81 F HA 0.020 4.548 4.527 0.002 0.000 0.294 81 F C 1.956 177.704 175.800 -0.087 0.000 1.107 81 F CA 1.428 59.378 58.000 -0.082 0.000 1.234 81 F CB -0.709 38.204 39.000 -0.145 0.000 1.002 81 F HN 0.132 nan 8.300 nan 0.000 0.472 82 A N 0.076 122.881 122.820 -0.025 0.000 1.908 82 A HA -0.225 4.096 4.320 0.002 0.000 0.218 82 A C 1.913 179.360 177.584 -0.229 0.000 1.181 82 A CA 2.200 54.113 52.037 -0.207 0.000 0.627 82 A CB -1.073 17.896 19.000 -0.051 0.000 0.818 82 A HN 0.464 nan 8.150 nan 0.000 0.445 83 D N -0.995 119.422 120.400 0.028 0.000 2.183 83 D HA -0.050 4.591 4.640 0.002 0.000 0.203 83 D C 1.991 178.322 176.300 0.052 0.000 0.969 83 D CA 1.639 55.726 54.000 0.145 0.000 0.842 83 D CB -0.491 40.385 40.800 0.125 0.000 0.957 83 D HN 0.402 nan 8.370 nan 0.000 0.484 84 T N 0.757 115.275 114.554 -0.060 0.000 2.812 84 T HA -0.060 4.290 4.350 0.002 0.000 0.264 84 T C 1.926 176.580 174.700 -0.076 0.000 1.042 84 T CA 0.650 62.716 62.100 -0.056 0.000 1.140 84 T CB 0.212 69.012 68.868 -0.114 0.000 0.870 84 T HN 0.018 nan 8.240 nan 0.000 0.445 85 R N 0.834 121.180 120.500 -0.257 0.000 2.075 85 R HA 0.051 4.392 4.340 0.002 0.000 0.232 85 R C 2.819 179.116 176.300 -0.005 0.000 1.126 85 R CA 1.398 57.391 56.100 -0.177 0.000 0.963 85 R CB -1.270 28.750 30.300 -0.468 0.000 0.858 85 R HN 0.479 nan 8.270 nan 0.000 0.435 86 G N -0.482 108.277 108.800 -0.068 0.000 2.448 86 G HA2 -0.295 3.666 3.960 0.002 0.000 0.219 86 G HA3 -0.295 3.666 3.960 0.002 0.000 0.219 86 G C 1.364 176.357 174.900 0.154 0.000 1.127 86 G CA 0.422 45.567 45.100 0.074 0.000 0.766 86 G HN 0.341 nan 8.290 nan 0.000 0.552 87 Y N 1.569 121.879 120.300 0.016 0.000 2.269 87 Y HA 0.304 4.855 4.550 0.001 0.000 0.294 87 Y C 2.770 178.623 175.900 -0.079 0.000 1.120 87 Y CA 0.869 58.962 58.100 -0.011 0.000 1.159 87 Y CB -0.177 38.271 38.460 -0.020 0.000 1.024 87 Y HN 0.202 nan 8.280 nan 0.000 0.532 88 A N -1.375 121.345 122.820 -0.167 0.000 2.014 88 A HA 0.010 4.331 4.320 0.002 0.000 0.218 88 A C 0.916 178.082 177.584 -0.697 0.000 1.163 88 A CA 1.273 53.044 52.037 -0.442 0.000 0.652 88 A CB -0.556 18.198 19.000 -0.409 0.000 0.808 88 A HN 0.557 nan 8.150 nan 0.000 0.449 89 Y N -0.353 119.869 120.300 -0.130 0.000 2.797 89 Y HA 0.396 4.947 4.550 0.002 0.000 0.120 89 Y C -0.149 175.701 175.900 -0.084 0.000 0.876 89 Y CA -0.132 57.907 58.100 -0.101 0.000 1.835 89 Y CB 0.082 38.489 38.460 -0.088 0.000 1.190 89 Y HN 0.356 nan 8.280 nan 0.000 0.295 90 D N -1.862 118.628 120.400 0.149 0.000 2.596 90 D HA 0.350 4.990 4.640 0.002 0.000 0.262 90 D C -0.082 176.290 176.300 0.120 0.000 1.210 90 D CA -0.830 53.223 54.000 0.089 0.000 0.873 90 D CB 1.118 41.958 40.800 0.065 0.000 1.408 90 D HN 0.037 nan 8.370 nan 0.000 0.441 91 R N -0.514 120.085 120.500 0.165 0.000 2.152 91 R HA -0.024 4.317 4.340 0.002 0.000 0.232 91 R C 1.799 178.262 176.300 0.272 0.000 1.117 91 R CA 0.805 57.086 56.100 0.301 0.000 0.981 91 R CB -0.116 30.375 30.300 0.319 0.000 0.870 91 R HN 0.407 nan 8.270 nan 0.000 0.451 92 R N 0.902 121.494 120.500 0.154 0.000 2.276 92 R HA -0.109 4.232 4.340 0.002 0.000 0.203 92 R C 1.324 177.672 176.300 0.081 0.000 1.017 92 R CA 1.089 57.261 56.100 0.120 0.000 1.010 92 R CB 0.008 30.300 30.300 -0.013 0.000 0.900 92 R HN 0.122 nan 8.270 nan 0.000 0.469 93 D N -0.521 119.898 120.400 0.032 0.000 2.178 93 D HA -0.092 4.549 4.640 0.002 0.000 0.202 93 D C -0.104 176.155 176.300 -0.068 0.000 0.974 93 D CA 0.597 54.572 54.000 -0.042 0.000 0.841 93 D CB 0.299 41.054 40.800 -0.076 0.000 0.953 93 D HN -0.051 nan 8.370 nan 0.000 0.478 94 V N 1.874 121.725 119.914 -0.105 0.000 2.397 94 V HA 0.263 4.384 4.120 0.002 0.000 0.262 94 V C 0.644 176.736 176.094 -0.003 0.000 1.047 94 V CA 0.257 62.453 62.300 -0.174 0.000 1.003 94 V CB 0.150 31.600 31.823 -0.621 0.000 1.037 94 V HN 0.321 nan 8.190 nan 0.000 0.480 95 T N 1.466 116.030 114.554 0.016 0.000 2.926 95 T HA 0.595 4.946 4.350 0.002 0.000 0.289 95 T C 1.287 176.018 174.700 0.052 0.000 1.054 95 T CA -0.004 62.135 62.100 0.066 0.000 1.015 95 T CB 1.880 70.782 68.868 0.056 0.000 1.167 95 T HN 0.495 nan 8.240 nan 0.000 0.526 96 G N -0.183 108.676 108.800 0.099 0.000 2.408 96 G HA2 -0.145 3.816 3.960 0.002 0.000 0.217 96 G HA3 -0.145 3.816 3.960 0.002 0.000 0.217 96 G C 1.479 176.261 174.900 -0.196 0.000 1.150 96 G CA 0.495 45.656 45.100 0.102 0.000 0.776 96 G HN 0.805 nan 8.290 nan 0.000 0.542 97 R N 0.017 120.375 120.500 -0.236 0.000 2.081 97 R HA -0.089 4.252 4.340 0.002 0.000 0.235 97 R C 2.553 178.671 176.300 -0.303 0.000 1.131 97 R CA 1.810 57.641 56.100 -0.448 0.000 0.960 97 R CB -0.311 29.901 30.300 -0.148 0.000 0.856 97 R HN 0.499 nan 8.270 nan 0.000 0.436 98 Q N 0.244 119.951 119.800 -0.155 0.000 2.046 98 Q HA -0.133 4.208 4.340 0.002 0.000 0.200 98 Q C 2.212 178.116 176.000 -0.160 0.000 0.975 98 Q CA 1.390 57.131 55.803 -0.103 0.000 0.836 98 Q CB 0.013 28.746 28.738 -0.008 0.000 0.896 98 Q HN 0.375 nan 8.270 nan 0.000 0.428 99 L N -0.063 121.080 121.223 -0.135 0.000 2.093 99 L HA -0.124 4.217 4.340 0.002 0.000 0.208 99 L C 2.446 179.186 176.870 -0.216 0.000 1.085 99 L CA 0.931 55.644 54.840 -0.213 0.000 0.755 99 L CB -0.403 41.630 42.059 -0.044 0.000 0.904 99 L HN 0.267 nan 8.230 nan 0.000 0.435 100 A N -0.171 122.560 122.820 -0.150 0.000 1.898 100 A HA -0.225 4.096 4.320 0.002 0.000 0.216 100 A C 2.142 179.652 177.584 -0.122 0.000 1.181 100 A CA 1.795 53.774 52.037 -0.097 0.000 0.620 100 A CB -0.594 18.151 19.000 -0.425 0.000 0.819 100 A HN 0.423 nan 8.150 nan 0.000 0.442 101 N N 0.343 118.914 118.700 -0.215 0.000 2.166 101 N HA -0.120 4.621 4.740 0.002 0.000 0.186 101 N C 1.630 177.014 175.510 -0.209 0.000 1.019 101 N CA 1.724 54.663 53.050 -0.185 0.000 0.856 101 N CB -0.275 38.101 38.487 -0.185 0.000 0.993 101 N HN 0.209 nan 8.380 nan 0.000 0.426 102 V N 0.328 120.035 119.914 -0.345 0.000 2.453 102 V HA -0.175 3.946 4.120 0.002 0.000 0.247 102 V C 1.754 177.653 176.094 -0.325 0.000 1.048 102 V CA 1.172 63.171 62.300 -0.500 0.000 1.049 102 V CB -0.728 30.488 31.823 -1.011 0.000 0.672 102 V HN 0.232 nan 8.190 nan 0.000 0.457 103 Y N 0.663 120.857 120.300 -0.176 0.000 2.314 103 Y HA -0.030 4.521 4.550 0.001 0.000 0.293 103 Y C 2.497 178.348 175.900 -0.081 0.000 1.129 103 Y CA 0.713 58.762 58.100 -0.085 0.000 1.201 103 Y CB -0.999 37.456 38.460 -0.009 0.000 0.999 103 Y HN 0.190 nan 8.280 nan 0.000 0.541 104 A N -0.538 122.316 122.820 0.057 0.000 1.930 104 A HA -0.240 4.081 4.320 0.002 0.000 0.217 104 A C 2.141 179.702 177.584 -0.038 0.000 1.175 104 A CA 1.778 53.808 52.037 -0.011 0.000 0.627 104 A CB -0.620 18.353 19.000 -0.045 0.000 0.815 104 A HN 0.395 nan 8.150 nan 0.000 0.443 105 Q N -0.477 119.284 119.800 -0.065 0.000 2.079 105 Q HA -0.096 4.245 4.340 0.002 0.000 0.200 105 Q C 2.093 178.060 176.000 -0.055 0.000 0.974 105 Q CA 2.401 58.160 55.803 -0.073 0.000 0.840 105 Q CB -0.524 28.144 28.738 -0.115 0.000 0.898 105 Q HN 0.628 nan 8.270 nan 0.000 0.430 106 T N 0.450 114.974 114.554 -0.049 0.000 2.701 106 T HA -0.077 4.274 4.350 0.002 0.000 0.263 106 T C 1.721 176.396 174.700 -0.042 0.000 1.040 106 T CA 1.215 63.291 62.100 -0.039 0.000 1.147 106 T CB -0.297 68.572 68.868 0.001 0.000 0.865 106 T HN 0.194 nan 8.240 nan 0.000 0.426 107 L N 0.788 122.009 121.223 -0.003 0.000 2.083 107 L HA 0.005 4.346 4.340 0.002 0.000 0.209 107 L C 2.973 179.859 176.870 0.027 0.000 1.083 107 L CA 1.220 56.060 54.840 0.001 0.000 0.752 107 L CB -0.850 41.230 42.059 0.036 0.000 0.899 107 L HN 0.385 nan 8.230 nan 0.000 0.433 108 G N -1.070 107.731 108.800 0.002 0.000 2.408 108 G HA2 -0.205 3.756 3.960 0.002 0.000 0.217 108 G HA3 -0.205 3.756 3.960 0.002 0.000 0.217 108 G C 1.573 176.518 174.900 0.076 0.000 1.150 108 G CA 1.177 46.291 45.100 0.023 0.000 0.776 108 G HN 0.275 nan 8.290 nan 0.000 0.542 109 T N 1.114 115.682 114.554 0.024 0.000 2.857 109 T HA 0.048 4.399 4.350 0.002 0.000 0.266 109 T C 2.379 177.084 174.700 0.008 0.000 1.048 109 T CA 0.583 62.689 62.100 0.011 0.000 1.139 109 T CB -0.055 68.800 68.868 -0.022 0.000 0.874 109 T HN 0.237 nan 8.240 nan 0.000 0.455 110 I N 0.312 120.868 120.570 -0.023 0.000 2.202 110 I HA -0.096 4.075 4.170 0.002 0.000 0.242 110 I C 2.074 178.219 176.117 0.048 0.000 1.091 110 I CA 1.209 62.466 61.300 -0.072 0.000 1.368 110 I CB -0.345 37.479 38.000 -0.294 0.000 1.058 110 I HN 0.137 nan 8.210 nan 0.000 0.410 111 F N 1.428 121.365 119.950 -0.022 0.000 2.202 111 F HA -0.248 4.279 4.527 0.001 0.000 0.301 111 F C 2.350 178.165 175.800 0.025 0.000 1.082 111 F CA 1.855 59.876 58.000 0.036 0.000 1.313 111 F CB -0.249 38.789 39.000 0.064 0.000 1.024 111 F HN -0.025 nan 8.300 nan 0.000 0.495 112 T N -1.117 113.504 114.554 0.111 0.000 2.925 112 T HA -0.032 4.319 4.350 0.002 0.000 0.245 112 T C 1.588 176.275 174.700 -0.022 0.000 1.025 112 T CA 1.176 63.295 62.100 0.032 0.000 1.149 112 T CB -0.054 68.865 68.868 0.084 0.000 0.866 112 T HN 0.040 nan 8.240 nan 0.000 0.437 113 E N 1.073 121.267 120.200 -0.010 0.000 2.102 113 E HA 0.150 4.501 4.350 0.002 0.000 0.190 113 E C 0.956 177.541 176.600 -0.026 0.000 0.971 113 E CA 0.495 56.883 56.400 -0.019 0.000 0.821 113 E CB 0.095 29.788 29.700 -0.012 0.000 0.777 113 E HN 0.468 nan 8.360 nan 0.000 0.460 114 Q N -0.409 119.375 119.800 -0.027 0.000 2.340 114 Q HA 0.320 4.661 4.340 0.002 0.000 0.249 114 Q C 0.915 176.901 176.000 -0.023 0.000 0.957 114 Q CA 0.068 55.863 55.803 -0.013 0.000 0.882 114 Q CB 1.441 30.181 28.738 0.002 0.000 1.235 114 Q HN 0.214 nan 8.270 nan 0.000 0.439 115 A N 3.341 126.156 122.820 -0.008 0.000 1.865 115 A HA -0.159 4.162 4.320 0.002 0.000 0.217 115 A C 0.832 178.403 177.584 -0.022 0.000 1.191 115 A CA 1.451 53.476 52.037 -0.019 0.000 0.623 115 A CB 0.005 19.002 19.000 -0.005 0.000 0.826 115 A HN 0.594 nan 8.150 nan 0.000 0.444 116 K N 0.892 121.303 120.400 0.019 0.000 2.265 116 K HA 0.362 4.683 4.320 0.002 0.000 0.267 116 K C -2.853 173.808 176.600 0.101 0.000 0.994 116 K CA -2.461 53.847 56.287 0.035 0.000 0.860 116 K CB 1.408 33.936 32.500 0.047 0.000 1.099 116 K HN 0.139 nan 8.250 nan 0.000 0.448 117 P HA -0.020 nan 4.420 nan 0.000 0.272 117 P C -0.881 176.628 177.300 0.347 0.000 1.230 117 P CA -0.248 62.979 63.100 0.212 0.000 0.788 117 P CB 0.396 32.235 31.700 0.232 0.000 0.949 118 Y N 0.596 120.993 120.300 0.161 0.000 2.496 118 Y HA 0.031 4.582 4.550 0.001 0.000 0.334 118 Y C 1.366 177.351 175.900 0.140 0.000 1.080 118 Y CA -0.076 58.104 58.100 0.134 0.000 1.355 118 Y CB -0.271 38.272 38.460 0.138 0.000 1.193 118 Y HN 0.380 nan 8.280 nan 0.000 0.523 119 E N 3.390 123.688 120.200 0.163 0.000 2.346 119 E HA 0.273 4.624 4.350 0.002 0.000 0.317 119 E C -0.628 176.056 176.600 0.139 0.000 1.404 119 E CA -0.264 56.196 56.400 0.100 0.000 1.534 119 E CB -0.136 29.586 29.700 0.036 0.000 1.309 119 E HN 0.385 nan 8.360 nan 0.000 0.499 120 V N -2.074 117.964 119.914 0.208 0.000 3.078 120 V HA 0.582 4.703 4.120 0.002 0.000 0.311 120 V C -0.687 175.499 176.094 0.153 0.000 1.138 120 V CA -1.082 61.334 62.300 0.192 0.000 1.007 120 V CB 2.456 34.422 31.823 0.238 0.000 1.045 120 V HN 0.203 nan 8.190 nan 0.000 0.432 121 E N 1.539 121.763 120.200 0.040 0.000 2.260 121 E HA 0.687 5.038 4.350 0.002 0.000 0.266 121 E C -1.730 174.773 176.600 -0.161 0.000 0.887 121 E CA -0.662 55.731 56.400 -0.012 0.000 0.777 121 E CB 2.082 31.789 29.700 0.013 0.000 1.205 121 E HN 0.813 nan 8.360 nan 0.000 0.414 122 L N 2.272 123.379 121.223 -0.194 0.000 2.322 122 L HA 0.703 5.044 4.340 0.002 0.000 0.269 122 L C -0.596 176.116 176.870 -0.263 0.000 1.012 122 L CA -1.205 53.413 54.840 -0.371 0.000 0.815 122 L CB 1.956 43.757 42.059 -0.431 0.000 1.295 122 L HN 0.542 nan 8.230 nan 0.000 0.438 123 C N 2.221 121.313 119.300 -0.346 0.000 2.446 123 C HA 0.725 5.186 4.460 0.002 0.000 0.329 123 C C -0.530 174.448 174.990 -0.019 0.000 1.166 123 C CA -0.326 58.633 59.018 -0.099 0.000 1.341 123 C CB 1.019 28.765 27.740 0.009 0.000 1.970 123 C HN 0.557 nan 8.230 nan 0.000 0.452 124 V N 5.868 125.892 119.914 0.184 0.000 2.384 124 V HA 0.810 4.931 4.120 0.002 0.000 0.287 124 V C 0.512 176.846 176.094 0.400 0.000 1.020 124 V CA -0.008 62.486 62.300 0.323 0.000 0.850 124 V CB 1.346 33.380 31.823 0.351 0.000 0.987 124 V HN 1.126 nan 8.190 nan 0.000 0.436 125 A N 4.262 127.338 122.820 0.427 0.000 2.374 125 A HA 0.880 5.201 4.320 0.002 0.000 0.317 125 A C -0.639 177.127 177.584 0.302 0.000 1.094 125 A CA -0.611 51.632 52.037 0.343 0.000 0.765 125 A CB 1.616 20.799 19.000 0.304 0.000 1.268 125 A HN 0.801 nan 8.150 nan 0.000 0.438 126 E N 1.065 121.397 120.200 0.220 0.000 2.272 126 E HA 0.573 4.924 4.350 0.002 0.000 0.269 126 E C -1.030 175.630 176.600 0.100 0.000 0.877 126 E CA -0.675 55.830 56.400 0.176 0.000 0.755 126 E CB 2.016 31.834 29.700 0.196 0.000 1.192 126 E HN 0.768 nan 8.360 nan 0.000 0.422 127 V N 0.463 120.417 119.914 0.067 0.000 3.177 127 V HA 0.913 5.034 4.120 0.002 0.000 0.319 127 V C 0.240 176.332 176.094 -0.003 0.000 1.125 127 V CA -0.612 61.702 62.300 0.024 0.000 1.029 127 V CB 1.171 33.003 31.823 0.015 0.000 1.119 127 V HN 0.801 nan 8.190 nan 0.000 0.452 128 A N 0.339 123.163 122.820 0.006 0.000 2.366 128 A HA 0.414 4.735 4.320 0.002 0.000 0.249 128 A C 0.349 177.945 177.584 0.019 0.000 1.084 128 A CA -0.316 51.741 52.037 0.034 0.000 0.794 128 A CB -0.369 18.657 19.000 0.045 0.000 1.034 128 A HN 1.000 nan 8.150 nan 0.000 0.491 129 H N -0.743 118.378 119.070 0.085 0.000 2.603 129 H HA 0.082 4.638 4.556 0.001 0.000 0.370 129 H C -0.582 174.824 175.328 0.131 0.000 1.225 129 H CA 0.445 56.563 56.048 0.117 0.000 1.410 129 H CB 0.411 30.237 29.762 0.106 0.000 1.495 129 H HN 0.664 nan 8.280 nan 0.000 0.602 130 Y N 0.467 120.860 120.300 0.156 0.000 2.805 130 Y HA 0.020 4.572 4.550 0.003 0.000 0.331 130 Y C 1.344 177.291 175.900 0.078 0.000 1.241 130 Y CA 1.255 59.409 58.100 0.090 0.000 1.546 130 Y CB -0.135 38.371 38.460 0.076 0.000 1.248 130 Y HN 0.958 nan 8.280 nan 0.000 0.559 131 G N 3.803 112.307 108.800 -0.495 0.000 2.148 131 G HA2 -0.265 3.696 3.960 0.002 0.000 0.254 131 G HA3 -0.265 3.696 3.960 0.002 0.000 0.254 131 G C -0.018 174.794 174.900 -0.146 0.000 0.981 131 G CA 0.268 45.129 45.100 -0.398 0.000 0.670 131 G HN 0.622 nan 8.290 nan 0.000 0.528 132 E N -0.106 120.059 120.200 -0.059 0.000 2.221 132 E HA 0.570 4.921 4.350 0.002 0.000 0.268 132 E C -0.529 176.065 176.600 -0.009 0.000 0.933 132 E CA -0.532 55.865 56.400 -0.006 0.000 0.809 132 E CB 1.285 31.022 29.700 0.061 0.000 1.190 132 E HN 0.099 nan 8.360 nan 0.000 0.406 133 T N 2.687 117.238 114.554 -0.005 0.000 2.770 133 T HA 0.391 4.742 4.350 0.002 0.000 0.297 133 T C -0.467 174.239 174.700 0.009 0.000 0.997 133 T CA -0.513 61.583 62.100 -0.007 0.000 0.949 133 T CB 0.415 69.276 68.868 -0.013 0.000 0.941 133 T HN 0.279 nan 8.240 nan 0.000 0.457 134 K N 2.439 122.845 120.400 0.010 0.000 2.561 134 K HA 0.411 4.732 4.320 0.002 0.000 0.254 134 K C -0.935 175.668 176.600 0.006 0.000 0.942 134 K CA -0.905 55.393 56.287 0.018 0.000 0.818 134 K CB 1.976 34.503 32.500 0.044 0.000 1.306 134 K HN 0.431 nan 8.250 nan 0.000 0.435 135 R N 3.972 124.473 120.500 0.002 0.000 2.442 135 R HA 0.221 4.562 4.340 0.002 0.000 0.291 135 R C -2.332 173.961 176.300 -0.012 0.000 1.069 135 R CA -0.822 55.274 56.100 -0.008 0.000 1.022 135 R CB 0.427 30.720 30.300 -0.012 0.000 0.976 135 R HN 0.320 nan 8.270 nan 0.000 0.443 136 P HA -0.029 nan 4.420 nan 0.000 0.265 136 P C -1.164 176.106 177.300 -0.049 0.000 1.193 136 P CA 0.369 63.457 63.100 -0.019 0.000 0.765 136 P CB 0.624 32.310 31.700 -0.025 0.000 0.823 137 E N 1.933 122.108 120.200 -0.040 0.000 2.166 137 E HA 0.493 4.844 4.350 0.002 0.000 0.275 137 E C -0.950 175.536 176.600 -0.191 0.000 0.941 137 E CA -0.603 55.705 56.400 -0.154 0.000 0.784 137 E CB 0.951 30.615 29.700 -0.059 0.000 1.115 137 E HN 0.231 nan 8.360 nan 0.000 0.399 138 L N 3.308 124.297 121.223 -0.390 0.000 2.385 138 L HA 0.440 4.781 4.340 0.002 0.000 0.273 138 L C -1.364 175.228 176.870 -0.463 0.000 0.990 138 L CA -0.516 54.174 54.840 -0.250 0.000 0.821 138 L CB 0.904 42.881 42.059 -0.137 0.000 1.279 138 L HN 0.494 nan 8.230 nan 0.000 0.412 139 Y N 1.656 121.971 120.300 0.024 0.000 2.409 139 Y HA 0.632 5.183 4.550 0.001 0.000 0.343 139 Y C -0.042 175.852 175.900 -0.009 0.000 0.973 139 Y CA -0.745 57.357 58.100 0.003 0.000 1.064 139 Y CB 1.993 40.470 38.460 0.027 0.000 1.207 139 Y HN 0.431 nan 8.280 nan 0.000 0.452 140 R N 3.525 124.085 120.500 0.100 0.000 2.343 140 R HA 0.680 5.021 4.340 0.002 0.000 0.320 140 R C -1.934 174.377 176.300 0.019 0.000 0.956 140 R CA -0.637 55.478 56.100 0.025 0.000 0.836 140 R CB 0.524 30.811 30.300 -0.022 0.000 1.151 140 R HN 0.725 nan 8.270 nan 0.000 0.450 141 I N 3.743 124.306 120.570 -0.012 0.000 2.406 141 I HA 0.253 4.424 4.170 0.002 0.000 0.290 141 I C 0.399 176.473 176.117 -0.071 0.000 0.999 141 I CA -0.350 60.930 61.300 -0.033 0.000 1.124 141 I CB 2.086 40.087 38.000 0.001 0.000 1.289 141 I HN 0.651 nan 8.210 nan 0.000 0.441 142 T N 1.262 115.738 114.554 -0.130 0.000 2.936 142 T HA 0.334 4.685 4.350 0.002 0.000 0.282 142 T C 1.234 175.809 174.700 -0.208 0.000 1.003 142 T CA -0.477 61.511 62.100 -0.188 0.000 1.005 142 T CB 0.641 69.278 68.868 -0.384 0.000 1.097 142 T HN 0.596 nan 8.240 nan 0.000 0.532 143 Y N 0.664 120.942 120.300 -0.037 0.000 2.271 143 Y HA -0.173 4.378 4.550 0.001 0.000 0.284 143 Y C 1.623 177.441 175.900 -0.137 0.000 1.189 143 Y CA 1.638 59.740 58.100 0.004 0.000 1.229 143 Y CB -1.108 37.403 38.460 0.086 0.000 0.973 143 Y HN 0.681 nan 8.280 nan 0.000 0.537 144 D N -1.088 118.901 120.400 -0.686 0.000 2.360 144 D HA 0.183 4.824 4.640 0.002 0.000 0.210 144 D C 1.739 177.758 176.300 -0.469 0.000 1.047 144 D CA 0.591 54.030 54.000 -0.934 0.000 0.854 144 D CB 0.104 40.116 40.800 -1.312 0.000 0.936 144 D HN 0.551 nan 8.370 nan 0.000 0.514 145 G N -0.074 108.544 108.800 -0.304 0.000 2.148 145 G HA2 -0.221 3.740 3.960 0.002 0.000 0.203 145 G HA3 -0.221 3.740 3.960 0.002 0.000 0.203 145 G C 0.060 174.858 174.900 -0.169 0.000 0.993 145 G CA 0.050 45.046 45.100 -0.172 0.000 0.661 145 G HN 0.346 nan 8.290 nan 0.000 0.518 146 S N 0.038 115.598 115.700 -0.233 0.000 2.548 146 S HA 0.621 5.091 4.470 0.002 0.000 0.277 146 S C 0.181 174.710 174.600 -0.118 0.000 1.315 146 S CA -0.085 58.007 58.200 -0.180 0.000 1.050 146 S CB 1.612 64.677 63.200 -0.226 0.000 0.918 146 S HN 0.697 nan 8.310 nan 0.000 0.497 147 I N 2.587 123.115 120.570 -0.070 0.000 2.465 147 I HA 0.706 4.877 4.170 0.002 0.000 0.291 147 I C -0.717 175.402 176.117 0.004 0.000 1.014 147 I CA -0.680 60.612 61.300 -0.013 0.000 1.093 147 I CB 1.130 39.132 38.000 0.003 0.000 1.267 147 I HN 0.665 nan 8.210 nan 0.000 0.431 148 A N 5.493 128.326 122.820 0.022 0.000 2.356 148 A HA 0.434 4.755 4.320 0.002 0.000 0.310 148 A C -1.273 176.306 177.584 -0.009 0.000 1.075 148 A CA -0.593 51.438 52.037 -0.009 0.000 0.746 148 A CB 1.238 20.204 19.000 -0.055 0.000 1.221 148 A HN 0.684 nan 8.150 nan 0.000 0.443 149 D N 2.303 122.671 120.400 -0.054 0.000 2.393 149 D HA 0.222 4.863 4.640 0.002 0.000 0.232 149 D C -0.485 175.666 176.300 -0.249 0.000 1.192 149 D CA 0.165 54.049 54.000 -0.193 0.000 0.882 149 D CB 0.622 41.340 40.800 -0.137 0.000 1.038 149 D HN 0.387 nan 8.370 nan 0.000 0.499 150 E N 4.102 124.121 120.200 -0.300 0.000 2.200 150 E HA 0.209 4.560 4.350 0.002 0.000 0.283 150 E C -1.665 174.708 176.600 -0.378 0.000 1.015 150 E CA -1.838 54.365 56.400 -0.328 0.000 0.819 150 E CB 1.616 31.135 29.700 -0.301 0.000 1.081 150 E HN 0.323 nan 8.360 nan 0.000 0.397 151 P HA 0.040 nan 4.420 nan 0.000 0.224 151 P C 0.534 177.513 177.300 -0.535 0.000 1.157 151 P CA 1.078 63.861 63.100 -0.529 0.000 0.799 151 P CB 0.401 31.688 31.700 -0.689 0.000 0.809 152 H N -2.364 116.507 119.070 -0.332 0.000 2.373 152 H HA 0.303 4.860 4.556 0.002 0.000 0.290 152 H C 0.337 175.549 175.328 -0.193 0.000 0.989 152 H CA -0.049 55.803 56.048 -0.326 0.000 1.250 152 H CB 0.288 29.663 29.762 -0.645 0.000 1.477 152 H HN 0.074 nan 8.280 nan 0.000 0.551 153 F N -1.118 118.750 119.950 -0.137 0.000 2.686 153 F HA 0.672 5.200 4.527 0.001 0.000 0.311 153 F C -1.779 173.976 175.800 -0.075 0.000 1.128 153 F CA -1.521 56.421 58.000 -0.096 0.000 0.946 153 F CB 1.260 40.193 39.000 -0.111 0.000 1.336 153 F HN -0.311 nan 8.300 nan 0.000 0.457 154 V N 1.951 121.977 119.914 0.187 0.000 2.709 154 V HA 0.723 4.844 4.120 0.002 0.000 0.308 154 V C -1.093 175.104 176.094 0.170 0.000 1.062 154 V CA -0.832 61.533 62.300 0.108 0.000 0.901 154 V CB 1.847 33.700 31.823 0.051 0.000 1.003 154 V HN 0.803 nan 8.190 nan 0.000 0.425 155 V N 5.567 125.567 119.914 0.143 0.000 2.483 155 V HA 0.622 4.743 4.120 0.002 0.000 0.297 155 V C -0.351 175.777 176.094 0.057 0.000 1.027 155 V CA -0.346 62.018 62.300 0.107 0.000 0.855 155 V CB 1.694 33.588 31.823 0.120 0.000 0.995 155 V HN 0.888 nan 8.190 nan 0.000 0.424 156 M N 2.961 122.579 119.600 0.030 0.000 2.518 156 M HA 0.814 5.295 4.480 0.002 0.000 0.300 156 M C 0.308 176.611 176.300 0.004 0.000 1.175 156 M CA -0.266 55.037 55.300 0.005 0.000 0.890 156 M CB 2.400 34.974 32.600 -0.043 0.000 1.710 156 M HN 0.942 nan 8.290 nan 0.000 0.453 157 G N 0.987 109.797 108.800 0.016 0.000 2.731 157 G HA2 0.296 4.257 3.960 0.002 0.000 0.686 157 G HA3 0.296 4.257 3.960 0.002 0.000 0.686 157 G C 0.153 175.069 174.900 0.028 0.000 1.395 157 G CA -0.146 44.968 45.100 0.023 0.000 0.870 157 G HN 1.626 nan 8.290 nan 0.000 0.591 158 G N 0.064 108.882 108.800 0.031 0.000 2.556 158 G HA2 0.171 4.131 3.960 0.002 0.000 0.283 158 G HA3 0.171 4.131 3.960 0.002 0.000 0.283 158 G C 0.428 175.344 174.900 0.027 0.000 1.177 158 G CA 0.955 46.072 45.100 0.027 0.000 0.978 158 G HN 2.413 nan 8.290 nan 0.000 0.554 159 T N 0.887 115.455 114.554 0.023 0.000 2.781 159 T HA 0.572 4.923 4.350 0.002 0.000 0.305 159 T C 1.349 176.064 174.700 0.025 0.000 1.001 159 T CA 0.490 62.604 62.100 0.023 0.000 0.950 159 T CB 1.373 70.251 68.868 0.018 0.000 0.955 159 T HN 0.662 nan 8.240 nan 0.000 0.471 160 T N 2.812 117.385 114.554 0.032 0.000 2.701 160 T HA -0.107 4.244 4.350 0.002 0.000 0.263 160 T C 1.848 176.571 174.700 0.039 0.000 1.040 160 T CA 1.239 63.362 62.100 0.039 0.000 1.147 160 T CB -0.106 68.790 68.868 0.047 0.000 0.865 160 T HN 0.530 nan 8.240 nan 0.000 0.426 161 E N 1.258 121.479 120.200 0.035 0.000 2.118 161 E HA -0.063 4.288 4.350 0.002 0.000 0.195 161 E C -0.559 176.054 176.600 0.022 0.000 0.992 161 E CA 1.200 57.620 56.400 0.033 0.000 0.804 161 E CB -1.368 28.349 29.700 0.029 0.000 0.741 161 E HN 0.441 nan 8.360 nan 0.000 0.458 162 P HA -0.068 nan 4.420 nan 0.000 0.219 162 P C 0.956 178.250 177.300 -0.009 0.000 1.150 162 P CA 1.003 64.105 63.100 0.003 0.000 0.814 162 P CB 0.108 31.810 31.700 0.003 0.000 0.787 163 I N -1.135 119.431 120.570 -0.007 0.000 2.406 163 I HA -0.102 4.069 4.170 0.002 0.000 0.249 163 I C 2.243 178.327 176.117 -0.055 0.000 1.122 163 I CA 0.949 62.232 61.300 -0.028 0.000 1.431 163 I CB -0.671 37.322 38.000 -0.012 0.000 1.087 163 I HN -0.113 nan 8.210 nan 0.000 0.424 164 A N 1.123 123.941 122.820 -0.005 0.000 1.930 164 A HA -0.146 4.174 4.320 0.002 0.000 0.217 164 A C 2.036 179.618 177.584 -0.003 0.000 1.175 164 A CA 1.528 53.587 52.037 0.037 0.000 0.627 164 A CB -0.473 18.607 19.000 0.132 0.000 0.815 164 A HN 0.368 nan 8.150 nan 0.000 0.443 165 N N 0.405 119.104 118.700 -0.002 0.000 2.250 165 N HA -0.011 4.730 4.740 0.002 0.000 0.181 165 N C 1.752 177.238 175.510 -0.040 0.000 1.017 165 N CA 1.350 54.398 53.050 -0.002 0.000 0.866 165 N CB -0.472 38.020 38.487 0.008 0.000 0.985 165 N HN 0.435 nan 8.380 nan 0.000 0.429 166 A N 0.151 122.934 122.820 -0.062 0.000 2.119 166 A HA 0.008 4.329 4.320 0.002 0.000 0.217 166 A C 2.031 179.542 177.584 -0.123 0.000 1.153 166 A CA 0.695 52.689 52.037 -0.072 0.000 0.692 166 A CB -0.174 18.791 19.000 -0.059 0.000 0.799 166 A HN 0.146 nan 8.150 nan 0.000 0.458 167 L N -1.176 119.912 121.223 -0.226 0.000 2.357 167 L HA 0.236 4.577 4.340 0.002 0.000 0.211 167 L C 1.985 178.615 176.870 -0.400 0.000 1.075 167 L CA 1.463 56.057 54.840 -0.410 0.000 0.830 167 L CB -0.359 41.238 42.059 -0.771 0.000 0.996 167 L HN 0.264 nan 8.230 nan 0.000 0.467 168 K N -0.677 119.572 120.400 -0.252 0.000 2.280 168 K HA -0.212 4.109 4.320 0.002 0.000 0.202 168 K C 1.859 178.483 176.600 0.040 0.000 1.047 168 K CA 1.490 57.785 56.287 0.014 0.000 0.942 168 K CB 0.234 32.802 32.500 0.113 0.000 0.739 168 K HN 0.382 nan 8.250 nan 0.000 0.457 169 E N -0.451 119.747 120.200 -0.004 0.000 2.079 169 E HA -0.049 4.302 4.350 0.002 0.000 0.191 169 E C 1.176 177.782 176.600 0.010 0.000 0.961 169 E CA 0.830 57.236 56.400 0.009 0.000 0.823 169 E CB 0.234 29.931 29.700 -0.006 0.000 0.789 169 E HN 0.193 nan 8.360 nan 0.000 0.459 170 S N -0.179 115.513 115.700 -0.014 0.000 2.754 170 S HA 0.006 4.477 4.470 0.002 0.000 0.223 170 S C 0.149 174.749 174.600 -0.000 0.000 0.951 170 S CA -0.550 57.639 58.200 -0.019 0.000 0.954 170 S CB -0.457 62.718 63.200 -0.042 0.000 0.780 170 S HN 0.279 nan 8.310 nan 0.000 0.509 171 Y N 2.476 122.717 120.300 -0.098 0.000 2.346 171 Y HA 0.493 5.044 4.550 0.001 0.000 0.330 171 Y C 0.117 175.982 175.900 -0.059 0.000 1.178 171 Y CA -0.851 57.199 58.100 -0.083 0.000 1.331 171 Y CB 0.543 38.968 38.460 -0.058 0.000 1.253 171 Y HN 0.315 nan 8.280 nan 0.000 0.529 172 A N 5.559 127.847 122.820 -0.887 0.000 2.343 172 A HA 0.377 4.698 4.320 0.002 0.000 0.308 172 A C 0.478 177.414 177.584 -1.080 0.000 1.092 172 A CA -0.634 50.999 52.037 -0.674 0.000 0.751 172 A CB 0.884 19.667 19.000 -0.361 0.000 1.203 172 A HN 0.917 nan 8.150 nan 0.000 0.452 173 E N 1.410 121.260 120.200 -0.583 0.000 2.106 173 E HA -0.109 4.242 4.350 0.002 0.000 0.192 173 E C 0.086 176.612 176.600 -0.123 0.000 0.984 173 E CA 0.858 57.102 56.400 -0.261 0.000 0.806 173 E CB 0.160 29.860 29.700 -0.000 0.000 0.750 173 E HN 0.660 nan 8.360 nan 0.000 0.458 174 N N 0.339 118.966 118.700 -0.121 0.000 2.467 174 N HA 0.198 4.938 4.740 0.002 0.000 0.278 174 N C -0.718 174.768 175.510 -0.040 0.000 1.306 174 N CA -0.048 52.971 53.050 -0.053 0.000 0.905 174 N CB 1.117 39.583 38.487 -0.035 0.000 1.236 174 N HN -0.014 nan 8.380 nan 0.000 0.509 175 A N 1.047 123.825 122.820 -0.070 0.000 2.507 175 A HA 0.227 4.548 4.320 0.002 0.000 0.235 175 A C 1.030 178.661 177.584 0.077 0.000 1.070 175 A CA -0.093 51.921 52.037 -0.038 0.000 0.768 175 A CB 0.228 19.168 19.000 -0.101 0.000 1.011 175 A HN 0.339 nan 8.150 nan 0.000 0.502 176 S N 1.329 117.053 115.700 0.039 0.000 2.593 176 S HA 0.226 4.697 4.470 0.002 0.000 0.269 176 S C 1.031 175.630 174.600 -0.000 0.000 1.334 176 S CA 0.071 58.313 58.200 0.069 0.000 1.015 176 S CB 0.571 63.780 63.200 0.015 0.000 0.912 176 S HN 1.239 nan 8.310 nan 0.000 0.541 177 L N 2.384 123.580 121.223 -0.046 0.000 2.017 177 L HA -0.037 4.304 4.340 0.002 0.000 0.208 177 L C 2.772 179.504 176.870 -0.230 0.000 1.073 177 L CA 2.790 57.416 54.840 -0.357 0.000 0.745 177 L CB -1.505 40.381 42.059 -0.288 0.000 0.894 177 L HN 1.091 nan 8.230 nan 0.000 0.432 178 T N -4.162 110.321 114.554 -0.118 0.000 2.777 178 T HA -0.187 4.164 4.350 0.002 0.000 0.266 178 T C 1.763 176.410 174.700 -0.089 0.000 1.040 178 T CA 1.338 63.383 62.100 -0.092 0.000 1.141 178 T CB -0.753 68.081 68.868 -0.056 0.000 0.868 178 T HN 0.405 nan 8.240 nan 0.000 0.444 179 D N 1.951 122.304 120.400 -0.078 0.000 2.092 179 D HA -0.063 4.578 4.640 0.002 0.000 0.193 179 D C 2.517 178.763 176.300 -0.089 0.000 0.994 179 D CA 1.638 55.595 54.000 -0.072 0.000 0.828 179 D CB -0.364 40.400 40.800 -0.060 0.000 0.963 179 D HN 0.581 nan 8.370 nan 0.000 0.450 180 A N 1.375 124.126 122.820 -0.114 0.000 1.969 180 A HA -0.109 4.212 4.320 0.002 0.000 0.218 180 A C 2.182 179.693 177.584 -0.121 0.000 1.169 180 A CA 0.607 52.573 52.037 -0.118 0.000 0.635 180 A CB -0.518 18.396 19.000 -0.142 0.000 0.810 180 A HN 0.222 nan 8.150 nan 0.000 0.445 181 L N -0.415 120.719 121.223 -0.148 0.000 2.027 181 L HA -0.115 4.226 4.340 0.002 0.000 0.206 181 L C 2.530 179.355 176.870 -0.075 0.000 1.074 181 L CA 2.239 57.008 54.840 -0.117 0.000 0.745 181 L CB -0.735 41.249 42.059 -0.125 0.000 0.898 181 L HN 0.534 nan 8.230 nan 0.000 0.433 182 R N -0.048 120.410 120.500 -0.070 0.000 2.096 182 R HA -0.156 4.185 4.340 0.002 0.000 0.235 182 R C 2.296 178.566 176.300 -0.050 0.000 1.127 182 R CA 1.490 57.558 56.100 -0.053 0.000 0.968 182 R CB -0.208 30.062 30.300 -0.050 0.000 0.861 182 R HN 0.415 nan 8.270 nan 0.000 0.440 183 I N 0.456 120.992 120.570 -0.057 0.000 2.394 183 I HA -0.187 3.984 4.170 0.002 0.000 0.251 183 I C 2.451 178.536 176.117 -0.053 0.000 1.136 183 I CA 1.097 62.365 61.300 -0.054 0.000 1.425 183 I CB -0.233 37.732 38.000 -0.058 0.000 1.079 183 I HN 0.271 nan 8.210 nan 0.000 0.425 184 A N 0.317 123.109 122.820 -0.048 0.000 1.897 184 A HA -0.087 4.234 4.320 0.002 0.000 0.215 184 A C 2.372 179.936 177.584 -0.032 0.000 1.181 184 A CA 1.216 53.229 52.037 -0.039 0.000 0.620 184 A CB -0.767 18.215 19.000 -0.029 0.000 0.821 184 A HN 0.205 nan 8.150 nan 0.000 0.443 185 V N 0.011 119.906 119.914 -0.031 0.000 2.427 185 V HA -0.205 3.916 4.120 0.002 0.000 0.248 185 V C 2.994 179.074 176.094 -0.024 0.000 1.051 185 V CA 1.755 64.041 62.300 -0.023 0.000 1.048 185 V CB -1.188 30.621 31.823 -0.023 0.000 0.666 185 V HN 0.591 nan 8.190 nan 0.000 0.456 186 A N 0.212 123.013 122.820 -0.031 0.000 1.873 186 A HA -0.060 4.261 4.320 0.002 0.000 0.215 186 A C 2.376 179.940 177.584 -0.034 0.000 1.186 186 A CA 1.927 53.945 52.037 -0.031 0.000 0.616 186 A CB -0.713 18.266 19.000 -0.035 0.000 0.823 186 A HN 0.559 nan 8.150 nan 0.000 0.442 187 A N -1.232 121.561 122.820 -0.045 0.000 2.066 187 A HA 0.144 4.465 4.320 0.002 0.000 0.218 187 A C 2.000 179.561 177.584 -0.038 0.000 1.157 187 A CA 1.356 53.361 52.037 -0.054 0.000 0.670 187 A CB -0.392 18.553 19.000 -0.091 0.000 0.804 187 A HN 0.418 nan 8.150 nan 0.000 0.453 188 L N -0.613 120.594 121.223 -0.027 0.000 2.044 188 L HA 0.032 4.373 4.340 0.002 0.000 0.205 188 L C 2.049 178.914 176.870 -0.008 0.000 1.075 188 L CA 1.668 56.501 54.840 -0.013 0.000 0.747 188 L CB -0.459 41.597 42.059 -0.005 0.000 0.903 188 L HN 0.221 nan 8.230 nan 0.000 0.435 189 R N -0.714 119.780 120.500 -0.010 0.000 2.328 189 R HA 0.172 4.513 4.340 0.002 0.000 0.200 189 R C 1.514 177.809 176.300 -0.009 0.000 0.983 189 R CA 0.653 56.748 56.100 -0.007 0.000 1.062 189 R CB -0.434 29.861 30.300 -0.008 0.000 0.956 189 R HN 0.319 nan 8.270 nan 0.000 0.479 190 A N -0.637 122.176 122.820 -0.013 0.000 2.307 190 A HA 0.441 4.762 4.320 0.002 0.000 0.218 190 A C 0.754 178.333 177.584 -0.008 0.000 1.228 190 A CA 0.608 52.637 52.037 -0.013 0.000 0.857 190 A CB 0.259 19.246 19.000 -0.021 0.000 0.897 190 A HN 0.318 nan 8.150 nan 0.000 0.495 205 V N 0.743 120.658 119.914 0.002 0.000 2.951 205 V HA 0.156 4.277 4.120 0.002 0.000 0.255 205 V C 2.541 178.640 176.094 0.008 0.000 1.088 205 V CA 2.210 64.513 62.300 0.004 0.000 1.109 205 V CB 0.339 32.163 31.823 0.002 0.000 0.724 205 V HN 1.030 nan 8.190 nan 0.000 0.471 206 A N 0.129 122.953 122.820 0.006 0.000 2.275 206 A HA 0.127 4.448 4.320 0.002 0.000 0.212 206 A C 1.956 179.545 177.584 0.009 0.000 1.201 206 A CA 0.892 52.933 52.037 0.007 0.000 0.843 206 A CB -0.112 18.890 19.000 0.004 0.000 0.873 206 A HN 0.586 nan 8.150 nan 0.000 0.492 207 S N -1.313 114.393 115.700 0.010 0.000 2.629 207 S HA 0.572 5.043 4.470 0.002 0.000 0.236 207 S C 0.037 174.647 174.600 0.018 0.000 1.010 207 S CA -0.371 57.836 58.200 0.012 0.000 0.981 207 S CB -0.258 62.947 63.200 0.008 0.000 0.919 207 S HN 0.238 nan 8.310 nan 0.000 0.514 208 L N 0.834 122.069 121.223 0.020 0.000 2.350 208 L HA 0.649 4.990 4.340 0.002 0.000 0.260 208 L C -0.778 176.114 176.870 0.037 0.000 1.015 208 L CA -0.595 54.261 54.840 0.028 0.000 0.821 208 L CB 2.410 44.481 42.059 0.020 0.000 1.370 208 L HN 0.164 nan 8.230 nan 0.000 0.416 209 E N 1.118 121.348 120.200 0.051 0.000 2.244 209 E HA 0.565 4.916 4.350 0.002 0.000 0.260 209 E C -1.924 174.720 176.600 0.074 0.000 0.884 209 E CA -0.430 56.011 56.400 0.068 0.000 0.777 209 E CB 2.316 32.070 29.700 0.090 0.000 1.197 209 E HN 0.283 nan 8.360 nan 0.000 0.416 210 V N 2.373 122.323 119.914 0.060 0.000 2.735 210 V HA 0.908 5.029 4.120 0.002 0.000 0.310 210 V C -0.565 175.547 176.094 0.030 0.000 1.061 210 V CA -0.490 61.841 62.300 0.051 0.000 0.913 210 V CB 1.624 33.454 31.823 0.011 0.000 1.005 210 V HN 0.787 nan 8.190 nan 0.000 0.428 211 A N 3.498 126.345 122.820 0.044 0.000 2.604 211 A HA 0.932 5.253 4.320 0.002 0.000 0.295 211 A C -1.117 176.446 177.584 -0.034 0.000 1.067 211 A CA -0.460 51.522 52.037 -0.092 0.000 0.683 211 A CB 2.103 20.977 19.000 -0.211 0.000 1.281 211 A HN 1.564 nan 8.150 nan 0.000 0.407 212 V N -1.003 118.812 119.914 -0.166 0.000 2.914 212 V HA 0.781 4.902 4.120 0.002 0.000 0.314 212 V C -0.595 175.490 176.094 -0.015 0.000 1.084 212 V CA -0.844 61.442 62.300 -0.024 0.000 0.963 212 V CB 1.777 33.632 31.823 0.053 0.000 1.025 212 V HN 0.777 nan 8.190 nan 0.000 0.432 213 L N 2.513 123.803 121.223 0.111 0.000 2.360 213 L HA 0.431 4.772 4.340 0.002 0.000 0.265 213 L C -0.392 176.537 176.870 0.098 0.000 1.066 213 L CA -0.196 54.739 54.840 0.159 0.000 0.929 213 L CB 0.732 42.913 42.059 0.203 0.000 1.306 213 L HN 0.807 nan 8.230 nan 0.000 0.434 214 D N 2.394 122.846 120.400 0.086 0.000 2.344 214 D HA 0.158 4.799 4.640 0.002 0.000 0.253 214 D C 1.034 177.370 176.300 0.060 0.000 1.255 214 D CA -0.016 54.026 54.000 0.070 0.000 0.894 214 D CB 1.742 42.587 40.800 0.075 0.000 1.067 214 D HN 0.517 nan 8.370 nan 0.000 0.492 215 A N 4.398 127.231 122.820 0.023 0.000 2.248 215 A HA -0.137 4.184 4.320 0.002 0.000 0.210 215 A C 1.782 179.439 177.584 0.121 0.000 1.174 215 A CA 0.527 52.592 52.037 0.046 0.000 0.750 215 A CB -0.358 18.636 19.000 -0.011 0.000 0.780 215 A HN 0.682 nan 8.150 nan 0.000 0.478 216 N N -0.220 118.556 118.700 0.127 0.000 2.280 216 N HA 0.009 4.750 4.740 0.002 0.000 0.192 216 N C -0.167 175.474 175.510 0.217 0.000 1.109 216 N CA -0.059 53.123 53.050 0.220 0.000 0.855 216 N CB 0.112 38.684 38.487 0.141 0.000 0.974 216 N HN 0.316 nan 8.380 nan 0.000 0.482 217 R N 1.278 121.847 120.500 0.116 0.000 2.308 217 R HA 0.166 4.507 4.340 0.002 0.000 0.305 217 R C -1.574 174.669 176.300 -0.095 0.000 1.053 217 R CA -1.437 54.662 56.100 -0.002 0.000 0.957 217 R CB 0.997 31.312 30.300 0.025 0.000 1.022 217 R HN 0.059 nan 8.270 nan 0.000 0.461 218 P HA -0.209 nan 4.420 nan 0.000 0.217 218 P C 0.858 178.097 177.300 -0.101 0.000 1.162 218 P CA 1.724 64.564 63.100 -0.432 0.000 0.901 218 P CB 0.308 31.791 31.700 -0.361 0.000 0.793 219 R N -2.604 117.870 120.500 -0.043 0.000 3.609 219 R HA 0.223 4.564 4.340 0.002 0.000 0.149 219 R C 0.232 176.546 176.300 0.023 0.000 0.948 219 R CA -0.178 55.933 56.100 0.018 0.000 1.014 219 R CB 0.516 30.817 30.300 0.001 0.000 1.404 219 R HN -0.122 nan 8.270 nan 0.000 0.493 220 R N 1.183 121.691 120.500 0.014 0.000 2.272 220 R HA 0.245 4.586 4.340 0.002 0.000 0.334 220 R C 0.459 176.812 176.300 0.089 0.000 1.117 220 R CA 0.173 56.300 56.100 0.046 0.000 0.966 220 R CB 1.409 31.733 30.300 0.040 0.000 1.049 220 R HN 0.354 nan 8.270 nan 0.000 0.477 221 A N 4.383 127.275 122.820 0.119 0.000 1.968 221 A HA -0.105 4.216 4.320 0.002 0.000 0.217 221 A C 0.617 178.313 177.584 0.186 0.000 1.169 221 A CA 0.438 52.557 52.037 0.136 0.000 0.638 221 A CB -0.090 18.988 19.000 0.131 0.000 0.812 221 A HN 0.628 nan 8.150 nan 0.000 0.446 222 F N 0.922 120.929 119.950 0.095 0.000 2.543 222 F HA 0.407 4.935 4.527 0.001 0.000 0.375 222 F C 0.688 176.546 175.800 0.097 0.000 1.075 222 F CA 0.296 58.369 58.000 0.121 0.000 1.225 222 F CB 0.286 39.363 39.000 0.128 0.000 1.099 222 F HN 0.156 nan 8.300 nan 0.000 0.561 223 R N 5.917 126.154 120.500 -0.438 0.000 2.548 223 R HA 0.384 4.724 4.340 0.002 0.000 0.280 223 R C -1.175 174.874 176.300 -0.418 0.000 1.061 223 R CA -0.878 55.068 56.100 -0.257 0.000 0.915 223 R CB 1.369 31.611 30.300 -0.096 0.000 1.210 223 R HN 0.729 nan 8.270 nan 0.000 0.442 224 R N 3.894 124.264 120.500 -0.217 0.000 2.349 224 R HA 0.415 4.756 4.340 0.002 0.000 0.299 224 R C -0.283 175.979 176.300 -0.064 0.000 1.027 224 R CA -0.384 55.637 56.100 -0.132 0.000 0.958 224 R CB 1.127 31.436 30.300 0.015 0.000 1.047 224 R HN 0.453 nan 8.270 nan 0.000 0.468 225 I N 3.192 123.730 120.570 -0.053 0.000 2.388 225 I HA 0.176 4.347 4.170 0.002 0.000 0.281 225 I C 0.133 176.244 176.117 -0.009 0.000 1.046 225 I CA -0.344 60.938 61.300 -0.031 0.000 1.187 225 I CB 1.214 39.188 38.000 -0.043 0.000 1.351 225 I HN 0.645 nan 8.210 nan 0.000 0.472 226 T N 1.161 115.716 114.554 0.001 0.000 2.930 226 T HA 0.786 5.137 4.350 0.002 0.000 0.290 226 T C 0.824 175.529 174.700 0.007 0.000 1.052 226 T CA -0.057 62.049 62.100 0.011 0.000 1.017 226 T CB 1.955 70.837 68.868 0.023 0.000 1.137 226 T HN 0.777 nan 8.240 nan 0.000 0.511 227 G N 1.513 110.319 108.800 0.009 0.000 2.690 227 G HA2 -0.414 3.547 3.960 0.002 0.000 0.334 227 G HA3 -0.414 3.547 3.960 0.002 0.000 0.334 227 G C 1.344 176.245 174.900 0.002 0.000 1.250 227 G CA 1.510 46.613 45.100 0.006 0.000 0.994 227 G HN 1.449 nan 8.290 nan 0.000 0.549 228 S N 0.514 116.215 115.700 0.002 0.000 2.370 228 S HA 0.014 4.485 4.470 0.002 0.000 0.226 228 S C 2.776 177.375 174.600 -0.003 0.000 1.033 228 S CA 2.373 60.573 58.200 -0.000 0.000 1.011 228 S CB -0.678 62.523 63.200 0.001 0.000 0.852 228 S HN 1.765 nan 8.310 nan 0.000 0.457 229 A N 0.618 123.437 122.820 -0.003 0.000 1.968 229 A HA 0.105 4.426 4.320 0.002 0.000 0.217 229 A C 2.061 179.638 177.584 -0.012 0.000 1.169 229 A CA 1.328 53.361 52.037 -0.007 0.000 0.638 229 A CB -0.571 18.426 19.000 -0.006 0.000 0.812 229 A HN 0.556 nan 8.150 nan 0.000 0.446 230 L N -0.860 120.356 121.223 -0.011 0.000 2.179 230 L HA -0.013 4.328 4.340 0.002 0.000 0.208 230 L C 2.309 179.170 176.870 -0.015 0.000 1.096 230 L CA 2.187 57.017 54.840 -0.015 0.000 0.779 230 L CB -0.624 41.429 42.059 -0.010 0.000 0.922 230 L HN 0.415 nan 8.230 nan 0.000 0.443 231 Q N 0.448 120.242 119.800 -0.010 0.000 2.030 231 Q HA -0.109 4.232 4.340 0.002 0.000 0.204 231 Q C 1.941 177.934 176.000 -0.012 0.000 0.986 231 Q CA 2.172 57.970 55.803 -0.009 0.000 0.843 231 Q CB -0.509 28.226 28.738 -0.006 0.000 0.904 231 Q HN 0.567 nan 8.270 nan 0.000 0.420 232 A N -0.956 121.857 122.820 -0.012 0.000 2.252 232 A HA 0.062 4.383 4.320 0.002 0.000 0.207 232 A C 1.432 179.005 177.584 -0.018 0.000 1.194 232 A CA 0.400 52.429 52.037 -0.013 0.000 0.809 232 A CB -0.213 18.781 19.000 -0.010 0.000 0.814 232 A HN 0.402 nan 8.150 nan 0.000 0.482 233 L N -1.067 120.142 121.223 -0.023 0.000 2.672 233 L HA 0.312 4.653 4.340 0.002 0.000 0.236 233 L C 0.607 177.456 176.870 -0.035 0.000 1.092 233 L CA 0.374 55.194 54.840 -0.032 0.000 0.887 233 L CB 0.084 42.119 42.059 -0.040 0.000 1.168 233 L HN 0.166 nan 8.230 nan 0.000 0.502 234 L N 0.000 121.206 121.223 -0.028 0.000 2.949 234 L HA 0.000 4.341 4.340 0.002 0.000 0.249 234 L CA 0.000 54.824 54.840 -0.028 0.000 0.813 234 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502