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 2abm_1_F DATA FIRST_RESID 1 DATA SEQUENCE MFRKLAAECF GTFWLVFGGC GSAVLAAGFP ELGIGFAGVA LAFGLTVLTM DATA SEQUENCE AFAVGHISGG HFNPAVTIGL WAGGRFPAKE VVGYVIAQVV GGIVAAALLY DATA SEQUENCE LIASGKTGFD AAASGFASNG YGEHSPGGYS MLSALVVELV LSAGFLLVIH DATA SEQUENCE GATDKFAPAG FAPIAIGLAL TLIHLISIPV TNTSVNPARS TAVAIFQGGW DATA SEQUENCE ALEQLWFFWV VPIVGGIIGG LIYRTLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.366 176.300 0.109 0.000 1.140 1 M CA 0.000 55.367 55.300 0.111 0.000 0.988 1 M CB 0.000 32.666 32.600 0.110 0.000 1.302 2 F N 1.847 121.802 119.950 0.008 0.000 2.202 2 F HA -0.080 4.443 4.527 -0.008 0.000 0.301 2 F C 1.972 177.760 175.800 -0.021 0.000 1.082 2 F CA 1.881 59.874 58.000 -0.011 0.000 1.313 2 F CB 0.017 39.014 39.000 -0.006 0.000 1.024 2 F HN 0.108 nan 8.300 nan 0.000 0.495 3 R N 0.574 121.100 120.500 0.043 0.000 2.070 3 R HA -0.165 4.171 4.340 -0.008 0.000 0.233 3 R C 2.212 178.425 176.300 -0.145 0.000 1.137 3 R CA 1.845 57.924 56.100 -0.035 0.000 0.945 3 R CB -0.554 29.780 30.300 0.056 0.000 0.845 3 R HN 0.290 nan 8.270 nan 0.000 0.430 4 K N 0.480 120.819 120.400 -0.101 0.000 2.074 4 K HA -0.144 4.172 4.320 -0.008 0.000 0.209 4 K C 2.164 178.540 176.600 -0.373 0.000 1.048 4 K CA 1.199 57.390 56.287 -0.160 0.000 0.926 4 K CB -0.150 32.336 32.500 -0.024 0.000 0.713 4 K HN 0.096 nan 8.250 nan 0.000 0.444 5 L N 0.478 121.466 121.223 -0.391 0.000 2.017 5 L HA -0.156 4.179 4.340 -0.008 0.000 0.208 5 L C 2.605 179.165 176.870 -0.517 0.000 1.073 5 L CA 1.790 56.348 54.840 -0.471 0.000 0.745 5 L CB -1.461 40.362 42.059 -0.394 0.000 0.894 5 L HN 0.208 nan 8.230 nan 0.000 0.432 6 A N 0.026 122.460 122.820 -0.642 0.000 1.908 6 A HA -0.206 4.109 4.320 -0.008 0.000 0.218 6 A C 2.552 179.933 177.584 -0.339 0.000 1.181 6 A CA 2.107 53.781 52.037 -0.605 0.000 0.627 6 A CB -0.672 18.051 19.000 -0.462 0.000 0.818 6 A HN 0.430 nan 8.150 nan 0.000 0.445 7 A N -0.461 122.243 122.820 -0.193 0.000 1.851 7 A HA -0.187 4.128 4.320 -0.008 0.000 0.216 7 A C 1.941 179.487 177.584 -0.063 0.000 1.195 7 A CA 1.762 53.761 52.037 -0.063 0.000 0.622 7 A CB -0.577 18.389 19.000 -0.057 0.000 0.831 7 A HN 0.467 nan 8.150 nan 0.000 0.444 8 E N -0.606 119.511 120.200 -0.138 0.000 2.160 8 E HA -0.192 4.153 4.350 -0.008 0.000 0.195 8 E C 2.136 178.693 176.600 -0.072 0.000 0.991 8 E CA 1.123 57.507 56.400 -0.027 0.000 0.810 8 E CB -0.840 28.678 29.700 -0.304 0.000 0.742 8 E HN 0.648 nan 8.360 nan 0.000 0.466 9 C N -0.163 118.997 119.300 -0.234 0.000 2.496 9 C HA -0.111 4.344 4.460 -0.008 0.000 0.281 9 C C 2.596 177.467 174.990 -0.199 0.000 1.250 9 C CA 0.437 59.295 59.018 -0.267 0.000 1.717 9 C CB -1.381 26.066 27.740 -0.488 0.000 2.082 9 C HN 0.378 nan 8.230 nan 0.000 0.472 10 F N 1.297 121.174 119.950 -0.122 0.000 2.202 10 F HA -0.006 4.516 4.527 -0.008 0.000 0.301 10 F C 2.538 178.284 175.800 -0.091 0.000 1.082 10 F CA 1.275 59.209 58.000 -0.109 0.000 1.313 10 F CB -0.854 38.020 39.000 -0.210 0.000 1.024 10 F HN 0.433 nan 8.300 nan 0.000 0.495 11 G N -0.264 108.430 108.800 -0.176 0.000 2.459 11 G HA2 -0.246 3.710 3.960 -0.008 0.000 0.217 11 G HA3 -0.246 3.710 3.960 -0.008 0.000 0.217 11 G C 1.643 176.323 174.900 -0.368 0.000 1.183 11 G CA 1.540 46.195 45.100 -0.742 0.000 0.776 11 G HN 0.290 nan 8.290 nan 0.000 0.552 12 T N 0.639 115.130 114.554 -0.105 0.000 2.867 12 T HA -0.072 4.274 4.350 -0.008 0.000 0.268 12 T C 1.903 176.697 174.700 0.158 0.000 1.057 12 T CA 0.957 63.121 62.100 0.106 0.000 1.136 12 T CB -0.237 68.724 68.868 0.155 0.000 0.874 12 T HN 0.264 nan 8.240 nan 0.000 0.466 13 F N 0.769 120.766 119.950 0.078 0.000 2.075 13 F HA -0.078 4.444 4.527 -0.008 0.000 0.297 13 F C 2.283 178.211 175.800 0.213 0.000 1.113 13 F CA 1.215 59.302 58.000 0.144 0.000 1.218 13 F CB -0.335 38.757 39.000 0.152 0.000 0.984 13 F HN 0.230 nan 8.300 nan 0.000 0.472 14 W N 1.041 122.444 121.300 0.171 0.000 2.342 14 W HA -0.263 4.393 4.660 -0.008 0.000 0.297 14 W C 2.191 178.696 176.519 -0.023 0.000 1.213 14 W CA 1.540 58.923 57.345 0.062 0.000 1.251 14 W CB -0.435 29.030 29.460 0.008 0.000 1.136 14 W HN 0.246 nan 8.180 nan 0.000 0.526 15 L N 0.128 121.386 121.223 0.059 0.000 1.973 15 L HA -0.250 4.085 4.340 -0.008 0.000 0.208 15 L C 2.404 179.210 176.870 -0.107 0.000 1.073 15 L CA 1.818 56.658 54.840 0.001 0.000 0.746 15 L CB -1.128 41.027 42.059 0.161 0.000 0.891 15 L HN -0.247 nan 8.230 nan 0.000 0.433 16 V N -0.210 119.673 119.914 -0.051 0.000 2.255 16 V HA -0.359 3.757 4.120 -0.008 0.000 0.247 16 V C 2.261 178.182 176.094 -0.289 0.000 1.051 16 V CA 2.411 64.647 62.300 -0.107 0.000 1.018 16 V CB -0.872 30.908 31.823 -0.073 0.000 0.641 16 V HN 0.515 nan 8.190 nan 0.000 0.445 17 F N 1.615 121.260 119.950 -0.507 0.000 2.065 17 F HA -0.137 4.385 4.527 -0.008 0.000 0.298 17 F C 2.210 177.673 175.800 -0.561 0.000 1.112 17 F CA 1.964 59.624 58.000 -0.566 0.000 1.212 17 F CB -0.906 37.642 39.000 -0.754 0.000 0.975 17 F HN 0.140 nan 8.300 nan 0.000 0.476 18 G N -0.764 107.768 108.800 -0.446 0.000 2.453 18 G HA2 -0.181 3.774 3.960 -0.008 0.000 0.215 18 G HA3 -0.181 3.774 3.960 -0.008 0.000 0.215 18 G C 1.874 176.331 174.900 -0.739 0.000 1.201 18 G CA 0.756 45.471 45.100 -0.642 0.000 0.784 18 G HN 0.620 nan 8.290 nan 0.000 0.545 19 G N -0.116 108.071 108.800 -1.021 0.000 2.424 19 G HA2 -0.180 3.776 3.960 -0.008 0.000 0.214 19 G HA3 -0.180 3.776 3.960 -0.008 0.000 0.214 19 G C 1.853 176.044 174.900 -1.182 0.000 1.202 19 G CA 1.282 45.265 45.100 -1.863 0.000 0.793 19 G HN 0.451 nan 8.290 nan 0.000 0.534 20 C N 1.099 119.965 119.300 -0.723 0.000 2.419 20 C HA 0.109 4.564 4.460 -0.008 0.000 0.281 20 C C 3.141 177.848 174.990 -0.473 0.000 1.336 20 C CA 0.459 59.245 59.018 -0.386 0.000 1.770 20 C CB -1.120 26.422 27.740 -0.332 0.000 1.929 20 C HN 0.517 nan 8.230 nan 0.000 0.509 21 G N 1.113 109.559 108.800 -0.591 0.000 2.453 21 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.215 21 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.215 21 G C 1.811 176.460 174.900 -0.420 0.000 1.201 21 G CA 1.433 46.169 45.100 -0.606 0.000 0.784 21 G HN 0.626 nan 8.290 nan 0.000 0.545 22 S N 1.337 116.791 115.700 -0.411 0.000 2.400 22 S HA 0.047 4.513 4.470 -0.008 0.000 0.232 22 S C 2.533 177.024 174.600 -0.183 0.000 1.025 22 S CA 1.755 59.787 58.200 -0.281 0.000 0.993 22 S CB -0.452 62.574 63.200 -0.291 0.000 0.808 22 S HN 0.656 nan 8.310 nan 0.000 0.478 23 A N 2.002 124.707 122.820 -0.192 0.000 1.832 23 A HA 0.078 4.393 4.320 -0.008 0.000 0.214 23 A C 2.465 180.029 177.584 -0.033 0.000 1.200 23 A CA 1.828 53.834 52.037 -0.051 0.000 0.610 23 A CB -1.342 17.658 19.000 0.000 0.000 0.842 23 A HN 1.268 nan 8.150 nan 0.000 0.444 24 V N -3.260 116.595 119.914 -0.098 0.000 3.510 24 V HA 0.142 4.257 4.120 -0.008 0.000 0.270 24 V C 1.375 177.461 176.094 -0.014 0.000 1.201 24 V CA 1.463 63.755 62.300 -0.012 0.000 1.166 24 V CB -0.110 31.698 31.823 -0.025 0.000 0.825 24 V HN 0.243 nan 8.190 nan 0.000 0.484 25 L N -0.528 120.648 121.223 -0.077 0.000 2.730 25 L HA 0.659 4.994 4.340 -0.008 0.000 0.236 25 L C 2.158 179.010 176.870 -0.031 0.000 1.061 25 L CA 1.472 56.264 54.840 -0.080 0.000 0.898 25 L CB 0.120 42.072 42.059 -0.179 0.000 1.270 25 L HN 0.282 nan 8.230 nan 0.000 0.500 26 A N -1.569 121.226 122.820 -0.041 0.000 2.009 26 A HA 0.482 4.798 4.320 -0.008 0.000 0.197 26 A C 2.152 179.764 177.584 0.048 0.000 1.471 26 A CA 0.740 52.768 52.037 -0.015 0.000 0.973 26 A CB -0.573 18.368 19.000 -0.098 0.000 1.020 26 A HN 0.128 nan 8.150 nan 0.000 0.476 27 A N 0.301 123.139 122.820 0.030 0.000 1.923 27 A HA -0.131 4.185 4.320 -0.008 0.000 0.222 27 A C 2.298 179.902 177.584 0.033 0.000 1.258 27 A CA 2.800 54.865 52.037 0.046 0.000 0.670 27 A CB -1.458 17.598 19.000 0.094 0.000 0.834 27 A HN 0.934 nan 8.150 nan 0.000 0.470 28 G N -2.288 106.547 108.800 0.059 0.000 2.439 28 G HA2 0.179 4.134 3.960 -0.008 0.000 0.212 28 G HA3 0.179 4.134 3.960 -0.008 0.000 0.212 28 G C 0.538 175.483 174.900 0.075 0.000 1.199 28 G CA 0.297 45.420 45.100 0.037 0.000 0.807 28 G HN 0.590 nan 8.290 nan 0.000 0.537 29 F N 2.632 122.568 119.950 -0.024 0.000 1.968 29 F HA -0.157 4.365 4.527 -0.008 0.000 0.472 29 F C -0.553 175.232 175.800 -0.025 0.000 0.795 29 F CA -0.231 57.755 58.000 -0.024 0.000 1.015 29 F CB -0.174 38.808 39.000 -0.030 0.000 0.793 29 F HN 0.143 nan 8.300 nan 0.000 0.512 30 P HA -0.344 nan 4.420 nan 0.000 0.253 30 P C 1.019 178.257 177.300 -0.103 0.000 0.953 30 P CA 2.215 65.105 63.100 -0.351 0.000 1.112 30 P CB 0.151 31.521 31.700 -0.549 0.000 0.750 31 E N -1.173 119.001 120.200 -0.043 0.000 2.358 31 E HA -0.024 4.321 4.350 -0.008 0.000 0.195 31 E C 1.761 178.405 176.600 0.073 0.000 1.010 31 E CA 0.887 57.296 56.400 0.014 0.000 0.856 31 E CB -0.243 29.463 29.700 0.010 0.000 0.795 31 E HN 0.367 nan 8.360 nan 0.000 0.504 32 L N 0.015 121.347 121.223 0.182 0.000 2.693 32 L HA 0.235 4.571 4.340 -0.008 0.000 0.235 32 L C 1.273 178.235 176.870 0.153 0.000 1.127 32 L CA -0.376 54.562 54.840 0.164 0.000 0.914 32 L CB 0.218 42.373 42.059 0.159 0.000 1.193 32 L HN -0.094 nan 8.230 nan 0.000 0.502 33 G N 1.296 110.227 108.800 0.219 0.000 2.349 33 G HA2 -0.019 3.936 3.960 -0.008 0.000 0.232 33 G HA3 -0.019 3.936 3.960 -0.008 0.000 0.232 33 G C 1.150 176.079 174.900 0.049 0.000 1.240 33 G CA -0.063 45.126 45.100 0.148 0.000 0.870 33 G HN 0.465 nan 8.290 nan 0.000 0.528 34 I N 0.774 121.356 120.570 0.020 0.000 3.176 34 I HA 0.243 4.408 4.170 -0.008 0.000 0.275 34 I C 1.349 177.477 176.117 0.017 0.000 1.298 34 I CA 0.383 61.686 61.300 0.006 0.000 1.445 34 I CB -0.908 37.084 38.000 -0.014 0.000 1.075 34 I HN 0.904 nan 8.210 nan 0.000 0.482 35 G N 1.130 109.931 108.800 0.002 0.000 2.791 35 G HA2 -0.330 3.625 3.960 -0.008 0.000 0.256 35 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.256 35 G C 0.008 174.971 174.900 0.106 0.000 1.380 35 G CA 0.246 45.321 45.100 -0.041 0.000 0.904 35 G HN 0.243 nan 8.290 nan 0.000 0.563 36 F N 0.672 120.648 119.950 0.043 0.000 2.091 36 F HA -0.104 4.418 4.527 -0.007 0.000 0.299 36 F C 3.236 179.070 175.800 0.056 0.000 1.103 36 F CA 2.399 60.433 58.000 0.056 0.000 1.228 36 F CB -1.497 37.534 39.000 0.051 0.000 0.984 36 F HN 0.727 nan 8.300 nan 0.000 0.477 37 A N 0.263 123.231 122.820 0.246 0.000 1.917 37 A HA -0.121 4.195 4.320 -0.008 0.000 0.219 37 A C 2.640 180.284 177.584 0.102 0.000 1.182 37 A CA 2.058 54.182 52.037 0.146 0.000 0.633 37 A CB -1.559 17.502 19.000 0.101 0.000 0.819 37 A HN 0.423 nan 8.150 nan 0.000 0.448 38 G N -0.605 108.243 108.800 0.081 0.000 2.414 38 G HA2 -0.106 3.850 3.960 -0.008 0.000 0.215 38 G HA3 -0.106 3.850 3.960 -0.008 0.000 0.215 38 G C 1.509 176.422 174.900 0.022 0.000 1.188 38 G CA 1.230 46.350 45.100 0.034 0.000 0.783 38 G HN 0.343 nan 8.290 nan 0.000 0.537 39 V N 1.802 121.755 119.914 0.064 0.000 2.380 39 V HA -0.204 3.911 4.120 -0.008 0.000 0.251 39 V C 3.315 179.466 176.094 0.095 0.000 1.063 39 V CA 2.092 64.426 62.300 0.057 0.000 1.055 39 V CB -0.991 30.940 31.823 0.179 0.000 0.657 39 V HN 0.501 nan 8.190 nan 0.000 0.455 40 A N -0.009 122.890 122.820 0.132 0.000 1.858 40 A HA -0.208 4.108 4.320 -0.008 0.000 0.216 40 A C 2.181 179.777 177.584 0.021 0.000 1.190 40 A CA 2.127 54.227 52.037 0.106 0.000 0.617 40 A CB -0.665 18.421 19.000 0.143 0.000 0.827 40 A HN 0.459 nan 8.150 nan 0.000 0.443 41 L N -0.196 121.042 121.223 0.025 0.000 2.079 41 L HA -0.126 4.210 4.340 -0.008 0.000 0.210 41 L C 2.630 179.480 176.870 -0.034 0.000 1.081 41 L CA 2.170 57.015 54.840 0.009 0.000 0.752 41 L CB -0.761 41.306 42.059 0.014 0.000 0.896 41 L HN 0.387 nan 8.230 nan 0.000 0.433 42 A N -0.731 122.034 122.820 -0.092 0.000 1.841 42 A HA -0.231 4.085 4.320 -0.008 0.000 0.216 42 A C 2.132 179.570 177.584 -0.244 0.000 1.199 42 A CA 2.004 53.920 52.037 -0.202 0.000 0.621 42 A CB -1.276 17.538 19.000 -0.310 0.000 0.835 42 A HN 0.415 nan 8.150 nan 0.000 0.445 43 F N 0.434 120.204 119.950 -0.301 0.000 2.063 43 F HA -0.185 4.338 4.527 -0.007 0.000 0.298 43 F C 2.700 178.365 175.800 -0.225 0.000 1.109 43 F CA 1.658 59.430 58.000 -0.380 0.000 1.212 43 F CB -0.993 37.483 39.000 -0.872 0.000 0.973 43 F HN 0.280 nan 8.300 nan 0.000 0.480 44 G N -0.525 108.284 108.800 0.015 0.000 2.422 44 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.218 44 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.218 44 G C 1.763 176.720 174.900 0.096 0.000 1.146 44 G CA 0.737 45.879 45.100 0.070 0.000 0.769 44 G HN 0.343 nan 8.290 nan 0.000 0.547 45 L N 1.246 122.501 121.223 0.053 0.000 2.141 45 L HA -0.084 4.252 4.340 -0.008 0.000 0.209 45 L C 3.375 180.320 176.870 0.126 0.000 1.094 45 L CA 1.623 56.515 54.840 0.086 0.000 0.763 45 L CB -0.794 41.291 42.059 0.043 0.000 0.908 45 L HN 0.432 nan 8.230 nan 0.000 0.437 46 T N -2.945 111.624 114.554 0.026 0.000 2.684 46 T HA -0.166 4.180 4.350 -0.008 0.000 0.267 46 T C 1.808 176.696 174.700 0.313 0.000 1.036 46 T CA 1.418 63.540 62.100 0.036 0.000 1.148 46 T CB -0.847 67.908 68.868 -0.187 0.000 0.863 46 T HN 0.083 nan 8.240 nan 0.000 0.436 47 V N 1.987 122.070 119.914 0.283 0.000 2.261 47 V HA -0.061 4.055 4.120 -0.008 0.000 0.246 47 V C 2.644 178.929 176.094 0.318 0.000 1.047 47 V CA 1.805 64.340 62.300 0.391 0.000 1.015 47 V CB -0.939 31.094 31.823 0.349 0.000 0.642 47 V HN 0.481 nan 8.190 nan 0.000 0.446 48 L N 0.449 121.805 121.223 0.221 0.000 1.990 48 L HA -0.252 4.083 4.340 -0.008 0.000 0.213 48 L C 2.810 179.825 176.870 0.242 0.000 1.072 48 L CA 2.737 57.667 54.840 0.149 0.000 0.755 48 L CB -0.636 41.526 42.059 0.172 0.000 0.889 48 L HN 0.663 nan 8.230 nan 0.000 0.432 49 T N -2.578 112.172 114.554 0.327 0.000 2.674 49 T HA -0.294 4.051 4.350 -0.008 0.000 0.265 49 T C 1.782 176.652 174.700 0.283 0.000 1.039 49 T CA 1.606 63.919 62.100 0.355 0.000 1.150 49 T CB -0.476 68.630 68.868 0.396 0.000 0.864 49 T HN 0.266 nan 8.240 nan 0.000 0.427 50 M N 1.931 121.701 119.600 0.284 0.000 2.296 50 M HA 0.335 4.811 4.480 -0.008 0.000 0.265 50 M C 2.417 178.900 176.300 0.304 0.000 1.064 50 M CA 0.950 56.340 55.300 0.150 0.000 1.109 50 M CB -0.970 31.629 32.600 -0.002 0.000 1.396 50 M HN 0.476 nan 8.290 nan 0.000 0.430 51 A N -1.098 121.940 122.820 0.365 0.000 1.930 51 A HA -0.119 4.196 4.320 -0.008 0.000 0.217 51 A C 1.899 179.550 177.584 0.112 0.000 1.175 51 A CA 1.416 53.584 52.037 0.219 0.000 0.627 51 A CB -0.966 18.042 19.000 0.014 0.000 0.815 51 A HN 0.456 nan 8.150 nan 0.000 0.443 52 F N 0.063 120.097 119.950 0.140 0.000 2.163 52 F HA 0.061 4.584 4.527 -0.007 0.000 0.297 52 F C 2.702 178.573 175.800 0.118 0.000 1.094 52 F CA 0.431 58.495 58.000 0.107 0.000 1.290 52 F CB -0.731 38.314 39.000 0.074 0.000 1.017 52 F HN 0.259 nan 8.300 nan 0.000 0.483 53 A N 0.166 123.148 122.820 0.270 0.000 1.829 53 A HA -0.168 4.148 4.320 -0.008 0.000 0.216 53 A C 1.983 179.574 177.584 0.012 0.000 1.207 53 A CA 2.847 54.955 52.037 0.119 0.000 0.622 53 A CB -1.275 17.718 19.000 -0.010 0.000 0.846 53 A HN 0.286 nan 8.150 nan 0.000 0.447 54 V N -2.954 116.928 119.914 -0.054 0.000 3.483 54 V HA 0.453 4.569 4.120 -0.008 0.000 0.301 54 V C 1.743 177.726 176.094 -0.185 0.000 1.389 54 V CA 0.712 62.870 62.300 -0.236 0.000 1.101 54 V CB -0.505 31.259 31.823 -0.098 0.000 0.971 54 V HN 0.504 nan 8.190 nan 0.000 0.434 55 G N 1.924 110.720 108.800 -0.007 0.000 2.462 55 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.220 55 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.220 55 G C 1.176 176.074 174.900 -0.003 0.000 1.121 55 G CA 1.423 46.545 45.100 0.037 0.000 0.758 55 G HN 0.978 nan 8.290 nan 0.000 0.559 56 H N -1.057 118.064 119.070 0.086 0.000 2.543 56 H HA 0.423 4.975 4.556 -0.008 0.000 0.269 56 H C 1.705 177.071 175.328 0.062 0.000 1.005 56 H CA 0.064 56.150 56.048 0.065 0.000 1.146 56 H CB -0.127 29.671 29.762 0.060 0.000 1.353 56 H HN 0.414 nan 8.280 nan 0.000 0.595 57 I N -0.584 119.886 120.570 -0.168 0.000 3.718 57 I HA 0.037 4.203 4.170 -0.008 0.000 0.297 57 I C 1.448 177.572 176.117 0.011 0.000 1.220 57 I CA 0.816 62.082 61.300 -0.058 0.000 1.381 57 I CB 0.352 38.263 38.000 -0.150 0.000 1.238 57 I HN 0.404 nan 8.210 nan 0.000 0.448 58 S N -0.779 114.924 115.700 0.005 0.000 2.604 58 S HA 0.422 4.887 4.470 -0.008 0.000 0.235 58 S C 1.374 176.010 174.600 0.061 0.000 1.043 58 S CA 0.451 58.682 58.200 0.053 0.000 0.997 58 S CB 1.383 64.537 63.200 -0.077 0.000 0.956 58 S HN 0.495 nan 8.310 nan 0.000 0.535 59 G N 1.113 109.928 108.800 0.026 0.000 2.259 59 G HA2 0.154 4.110 3.960 -0.008 0.000 0.217 59 G HA3 0.154 4.110 3.960 -0.008 0.000 0.217 59 G C 0.983 175.859 174.900 -0.040 0.000 1.001 59 G CA 0.073 45.197 45.100 0.041 0.000 0.627 59 G HN 1.872 nan 8.290 nan 0.000 0.501 60 G N -0.242 108.453 108.800 -0.175 0.000 2.422 60 G HA2 -0.190 3.766 3.960 -0.008 0.000 0.290 60 G HA3 -0.190 3.766 3.960 -0.008 0.000 0.290 60 G C 0.468 174.724 174.900 -1.073 0.000 1.059 60 G CA 1.273 45.936 45.100 -0.729 0.000 1.242 60 G HN 1.045 nan 8.290 nan 0.000 0.520 61 H N 0.049 118.591 119.070 -0.880 0.000 2.320 61 H HA 0.154 4.706 4.556 -0.007 0.000 0.309 61 H C 1.932 177.016 175.328 -0.407 0.000 1.057 61 H CA 0.317 56.056 56.048 -0.514 0.000 1.374 61 H CB 0.098 29.758 29.762 -0.169 0.000 1.421 61 H HN 0.700 nan 8.280 nan 0.000 0.532 62 F N 0.091 120.166 119.950 0.209 0.000 3.079 62 F HA -0.272 4.251 4.527 -0.006 0.000 0.285 62 F C 0.185 176.068 175.800 0.139 0.000 0.819 62 F CA 0.194 58.283 58.000 0.149 0.000 1.067 62 F CB -1.361 37.734 39.000 0.159 0.000 1.263 62 F HN 0.303 nan 8.300 nan 0.000 0.458 63 N N -0.356 118.489 118.700 0.241 0.000 2.599 63 N HA 0.248 4.984 4.740 -0.008 0.000 0.283 63 N C -2.034 173.523 175.510 0.077 0.000 1.160 63 N CA -1.767 51.367 53.050 0.141 0.000 0.869 63 N CB 1.814 40.400 38.487 0.165 0.000 1.448 63 N HN -0.359 nan 8.380 nan 0.000 0.535 64 P HA -0.173 nan 4.420 nan 0.000 0.218 64 P C 0.942 178.259 177.300 0.029 0.000 1.154 64 P CA 1.950 65.084 63.100 0.056 0.000 0.872 64 P CB 0.360 32.071 31.700 0.018 0.000 0.790 65 A N -1.222 121.598 122.820 -0.000 0.000 2.014 65 A HA -0.089 4.226 4.320 -0.008 0.000 0.218 65 A C 2.154 179.737 177.584 -0.002 0.000 1.163 65 A CA 1.359 53.405 52.037 0.015 0.000 0.652 65 A CB -1.361 17.646 19.000 0.011 0.000 0.808 65 A HN 0.080 nan 8.150 nan 0.000 0.449 66 V N -0.635 119.258 119.914 -0.034 0.000 3.129 66 V HA -0.090 4.025 4.120 -0.008 0.000 0.259 66 V C 2.366 178.239 176.094 -0.368 0.000 1.116 66 V CA 2.065 64.266 62.300 -0.166 0.000 1.127 66 V CB -0.534 31.191 31.823 -0.165 0.000 0.742 66 V HN 0.570 nan 8.190 nan 0.000 0.474 67 T N -0.079 114.317 114.554 -0.264 0.000 3.010 67 T HA 0.179 4.524 4.350 -0.008 0.000 0.252 67 T C 1.744 176.327 174.700 -0.195 0.000 1.047 67 T CA 0.857 62.721 62.100 -0.394 0.000 1.140 67 T CB 0.029 68.841 68.868 -0.094 0.000 0.885 67 T HN 0.312 nan 8.240 nan 0.000 0.464 68 I N 1.163 121.718 120.570 -0.025 0.000 2.876 68 I HA 0.076 4.241 4.170 -0.008 0.000 0.264 68 I C 2.682 178.952 176.117 0.255 0.000 1.204 68 I CA 0.631 62.000 61.300 0.116 0.000 1.485 68 I CB -0.316 37.728 38.000 0.073 0.000 1.103 68 I HN 0.268 nan 8.210 nan 0.000 0.446 69 G N 1.131 109.993 108.800 0.105 0.000 2.394 69 G HA2 -0.113 3.842 3.960 -0.008 0.000 0.215 69 G HA3 -0.113 3.842 3.960 -0.008 0.000 0.215 69 G C 1.689 176.690 174.900 0.168 0.000 1.165 69 G CA 0.252 45.421 45.100 0.115 0.000 0.784 69 G HN 0.210 nan 8.290 nan 0.000 0.535 70 L N -0.911 120.338 121.223 0.044 0.000 2.046 70 L HA -0.037 4.299 4.340 -0.008 0.000 0.208 70 L C 2.603 179.576 176.870 0.170 0.000 1.077 70 L CA 1.304 56.148 54.840 0.006 0.000 0.747 70 L CB -0.388 41.479 42.059 -0.321 0.000 0.896 70 L HN 0.504 nan 8.230 nan 0.000 0.432 71 W N 1.168 122.499 121.300 0.052 0.000 2.318 71 W HA -0.307 4.353 4.660 -0.001 0.000 0.313 71 W C 2.386 178.966 176.519 0.102 0.000 1.221 71 W CA 1.894 59.320 57.345 0.134 0.000 1.266 71 W CB -0.276 29.268 29.460 0.141 0.000 1.150 71 W HN 0.086 nan 8.180 nan 0.000 0.496 72 A N 0.312 123.059 122.820 -0.121 0.000 2.172 72 A HA 0.116 4.431 4.320 -0.008 0.000 0.216 72 A C 2.044 179.490 177.584 -0.229 0.000 1.154 72 A CA 1.410 53.171 52.037 -0.460 0.000 0.701 72 A CB -1.331 17.608 19.000 -0.102 0.000 0.789 72 A HN 0.480 nan 8.150 nan 0.000 0.465 73 G N -1.778 107.020 108.800 -0.004 0.000 3.042 73 G HA2 0.375 4.331 3.960 -0.008 0.000 0.212 73 G HA3 0.375 4.331 3.960 -0.008 0.000 0.212 73 G C 1.058 176.018 174.900 0.101 0.000 1.166 73 G CA 0.445 45.638 45.100 0.155 0.000 0.767 73 G HN 1.485 nan 8.290 nan 0.000 0.546 74 G N 0.402 109.175 108.800 -0.045 0.000 2.198 74 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.260 74 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.260 74 G C 1.156 176.064 174.900 0.012 0.000 1.025 74 G CA 0.362 45.430 45.100 -0.053 0.000 0.769 74 G HN 0.427 nan 8.290 nan 0.000 0.507 75 R N -1.525 119.002 120.500 0.045 0.000 2.404 75 R HA 0.362 4.698 4.340 -0.008 0.000 0.237 75 R C 0.152 176.545 176.300 0.154 0.000 0.907 75 R CA 0.032 56.152 56.100 0.033 0.000 1.063 75 R CB 0.455 30.693 30.300 -0.103 0.000 1.134 75 R HN 0.516 nan 8.270 nan 0.000 0.529 76 F N 2.625 122.575 119.950 -0.000 0.000 2.574 76 F HA 0.430 4.951 4.527 -0.009 0.000 0.313 76 F C -2.353 173.523 175.800 0.126 0.000 1.130 76 F CA -2.445 55.580 58.000 0.042 0.000 0.936 76 F CB 2.357 41.382 39.000 0.042 0.000 1.219 76 F HN -0.181 nan 8.300 nan 0.000 0.445 77 P HA 0.124 nan 4.420 nan 0.000 0.271 77 P C -0.068 177.179 177.300 -0.088 0.000 1.233 77 P CA 0.149 63.111 63.100 -0.230 0.000 0.764 77 P CB 1.450 32.937 31.700 -0.354 0.000 0.825 78 A N 5.386 128.329 122.820 0.205 0.000 2.032 78 A HA -0.246 4.070 4.320 -0.008 0.000 0.221 78 A C 2.056 179.651 177.584 0.017 0.000 1.165 78 A CA 1.909 54.032 52.037 0.144 0.000 0.645 78 A CB -0.922 18.227 19.000 0.247 0.000 0.807 78 A HN 0.677 nan 8.150 nan 0.000 0.453 79 K N -0.022 120.373 120.400 -0.008 0.000 2.009 79 K HA -0.184 4.132 4.320 -0.008 0.000 0.210 79 K C 1.481 178.078 176.600 -0.004 0.000 1.049 79 K CA 1.704 57.982 56.287 -0.015 0.000 0.929 79 K CB -0.481 32.001 32.500 -0.030 0.000 0.714 79 K HN 0.521 nan 8.250 nan 0.000 0.440 80 E N 1.201 121.357 120.200 -0.073 0.000 2.418 80 E HA -0.058 4.287 4.350 -0.008 0.000 0.197 80 E C 1.959 178.724 176.600 0.274 0.000 1.026 80 E CA 0.456 56.880 56.400 0.041 0.000 0.862 80 E CB -0.049 29.562 29.700 -0.149 0.000 0.799 80 E HN 0.133 nan 8.360 nan 0.000 0.518 81 V N 1.103 121.189 119.914 0.286 0.000 2.220 81 V HA -0.311 3.805 4.120 -0.008 0.000 0.250 81 V C 2.291 178.506 176.094 0.202 0.000 1.056 81 V CA 2.025 64.494 62.300 0.283 0.000 1.016 81 V CB -0.723 31.129 31.823 0.048 0.000 0.639 81 V HN 0.251 nan 8.190 nan 0.000 0.446 82 V N 0.696 120.680 119.914 0.117 0.000 2.568 82 V HA -0.194 3.921 4.120 -0.008 0.000 0.253 82 V C 2.287 178.474 176.094 0.154 0.000 1.072 82 V CA 2.445 64.808 62.300 0.106 0.000 1.084 82 V CB -0.779 31.077 31.823 0.054 0.000 0.676 82 V HN 0.600 nan 8.190 nan 0.000 0.469 83 G N -1.761 107.160 108.800 0.202 0.000 2.414 83 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.215 83 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.215 83 G C 1.385 176.433 174.900 0.247 0.000 1.188 83 G CA 1.036 46.261 45.100 0.208 0.000 0.783 83 G HN 0.538 nan 8.290 nan 0.000 0.537 84 Y N 0.926 121.298 120.300 0.121 0.000 2.151 84 Y HA -0.148 4.398 4.550 -0.006 0.000 0.284 84 Y C 3.124 179.079 175.900 0.091 0.000 1.166 84 Y CA 0.973 59.129 58.100 0.092 0.000 1.163 84 Y CB -0.666 37.846 38.460 0.087 0.000 0.974 84 Y HN 0.037 nan 8.280 nan 0.000 0.511 85 V N -0.549 119.529 119.914 0.273 0.000 2.295 85 V HA -0.307 3.809 4.120 -0.008 0.000 0.246 85 V C 2.220 178.431 176.094 0.194 0.000 1.049 85 V CA 1.712 64.151 62.300 0.232 0.000 1.024 85 V CB -0.828 31.143 31.823 0.247 0.000 0.648 85 V HN 0.235 nan 8.190 nan 0.000 0.447 86 I N 0.921 121.584 120.570 0.155 0.000 2.151 86 I HA -0.267 3.898 4.170 -0.008 0.000 0.243 86 I C 2.594 178.759 176.117 0.080 0.000 1.080 86 I CA 1.867 63.236 61.300 0.115 0.000 1.339 86 I CB -1.108 36.943 38.000 0.085 0.000 1.039 86 I HN 0.228 nan 8.210 nan 0.000 0.409 87 A N -0.262 122.580 122.820 0.038 0.000 1.851 87 A HA -0.315 4.000 4.320 -0.008 0.000 0.216 87 A C 2.234 179.821 177.584 0.005 0.000 1.195 87 A CA 2.091 54.105 52.037 -0.038 0.000 0.622 87 A CB -0.909 18.007 19.000 -0.141 0.000 0.831 87 A HN 0.550 nan 8.150 nan 0.000 0.444 88 Q N -0.586 119.248 119.800 0.057 0.000 2.045 88 Q HA -0.178 4.157 4.340 -0.008 0.000 0.206 88 Q C 2.138 178.210 176.000 0.121 0.000 0.991 88 Q CA 1.988 57.855 55.803 0.107 0.000 0.851 88 Q CB -0.577 28.253 28.738 0.154 0.000 0.911 88 Q HN 0.479 nan 8.270 nan 0.000 0.418 89 V N 0.357 120.359 119.914 0.147 0.000 2.407 89 V HA -0.210 3.905 4.120 -0.008 0.000 0.248 89 V C 2.224 178.408 176.094 0.150 0.000 1.055 89 V CA 1.335 63.739 62.300 0.173 0.000 1.049 89 V CB -0.400 31.569 31.823 0.243 0.000 0.662 89 V HN 0.198 nan 8.190 nan 0.000 0.455 90 V N 0.861 120.844 119.914 0.115 0.000 2.358 90 V HA -0.152 3.964 4.120 -0.008 0.000 0.246 90 V C 2.607 178.776 176.094 0.125 0.000 1.047 90 V CA 2.159 64.520 62.300 0.101 0.000 1.035 90 V CB -1.204 30.651 31.823 0.052 0.000 0.658 90 V HN 0.609 nan 8.190 nan 0.000 0.452 91 G N -0.193 108.670 108.800 0.106 0.000 2.408 91 G HA2 -0.128 3.828 3.960 -0.008 0.000 0.217 91 G HA3 -0.128 3.828 3.960 -0.008 0.000 0.217 91 G C 1.600 176.656 174.900 0.261 0.000 1.150 91 G CA 0.887 46.094 45.100 0.178 0.000 0.776 91 G HN 0.580 nan 8.290 nan 0.000 0.542 92 G N 0.933 109.840 108.800 0.179 0.000 2.402 92 G HA2 -0.109 3.846 3.960 -0.008 0.000 0.216 92 G HA3 -0.109 3.846 3.960 -0.008 0.000 0.216 92 G C 1.744 176.747 174.900 0.170 0.000 1.162 92 G CA 0.653 45.837 45.100 0.141 0.000 0.777 92 G HN 0.430 nan 8.290 nan 0.000 0.539 93 I N 0.457 121.156 120.570 0.215 0.000 2.252 93 I HA -0.142 4.023 4.170 -0.008 0.000 0.245 93 I C 2.758 179.068 176.117 0.322 0.000 1.102 93 I CA 0.473 61.944 61.300 0.284 0.000 1.385 93 I CB -0.282 37.861 38.000 0.239 0.000 1.064 93 I HN 0.011 nan 8.210 nan 0.000 0.414 94 V N 1.241 121.340 119.914 0.309 0.000 2.332 94 V HA -0.320 3.796 4.120 -0.008 0.000 0.248 94 V C 2.742 179.097 176.094 0.436 0.000 1.055 94 V CA 2.077 64.599 62.300 0.370 0.000 1.038 94 V CB -1.026 31.029 31.823 0.387 0.000 0.651 94 V HN 0.496 nan 8.190 nan 0.000 0.450 95 A N 0.055 123.057 122.820 0.303 0.000 1.858 95 A HA -0.127 4.188 4.320 -0.008 0.000 0.216 95 A C 2.467 180.069 177.584 0.030 0.000 1.190 95 A CA 2.158 54.102 52.037 -0.155 0.000 0.617 95 A CB -0.985 17.597 19.000 -0.697 0.000 0.827 95 A HN 0.584 nan 8.150 nan 0.000 0.443 96 A N -0.120 122.721 122.820 0.034 0.000 1.948 96 A HA 0.062 4.378 4.320 -0.008 0.000 0.220 96 A C 2.502 179.913 177.584 -0.288 0.000 1.177 96 A CA 2.404 54.434 52.037 -0.011 0.000 0.636 96 A CB -1.087 18.041 19.000 0.213 0.000 0.815 96 A HN 1.151 nan 8.150 nan 0.000 0.449 97 A N -0.314 122.406 122.820 -0.166 0.000 1.883 97 A HA -0.101 4.215 4.320 -0.008 0.000 0.217 97 A C 2.214 179.798 177.584 -0.001 0.000 1.186 97 A CA 1.666 53.603 52.037 -0.168 0.000 0.624 97 A CB -0.614 18.534 19.000 0.247 0.000 0.822 97 A HN 0.492 nan 8.150 nan 0.000 0.444 98 L N -1.318 119.994 121.223 0.148 0.000 2.044 98 L HA -0.123 4.213 4.340 -0.008 0.000 0.205 98 L C 2.531 179.488 176.870 0.145 0.000 1.075 98 L CA 1.048 56.020 54.840 0.220 0.000 0.747 98 L CB -0.552 41.750 42.059 0.406 0.000 0.903 98 L HN 0.455 nan 8.230 nan 0.000 0.435 99 L N -0.745 120.524 121.223 0.076 0.000 2.081 99 L HA -0.294 4.041 4.340 -0.008 0.000 0.212 99 L C 2.451 179.324 176.870 0.005 0.000 1.080 99 L CA 1.871 56.634 54.840 -0.128 0.000 0.754 99 L CB -0.785 41.118 42.059 -0.259 0.000 0.893 99 L HN 0.201 nan 8.230 nan 0.000 0.433 100 Y N -0.695 119.561 120.300 -0.073 0.000 2.163 100 Y HA -0.240 4.305 4.550 -0.008 0.000 0.288 100 Y C 2.376 178.165 175.900 -0.184 0.000 1.136 100 Y CA 2.010 59.984 58.100 -0.210 0.000 1.147 100 Y CB -0.478 37.632 38.460 -0.583 0.000 0.987 100 Y HN 0.284 nan 8.280 nan 0.000 0.509 101 L N 0.499 121.662 121.223 -0.099 0.000 1.989 101 L HA -0.226 4.109 4.340 -0.008 0.000 0.211 101 L C 2.220 178.965 176.870 -0.209 0.000 1.071 101 L CA 2.030 56.795 54.840 -0.125 0.000 0.749 101 L CB -0.957 41.118 42.059 0.026 0.000 0.890 101 L HN 0.359 nan 8.230 nan 0.000 0.431 102 I N -0.206 120.270 120.570 -0.157 0.000 2.163 102 I HA -0.327 3.838 4.170 -0.008 0.000 0.243 102 I C 2.628 178.552 176.117 -0.321 0.000 1.085 102 I CA 1.340 62.535 61.300 -0.175 0.000 1.347 102 I CB -0.791 37.134 38.000 -0.125 0.000 1.044 102 I HN 0.411 nan 8.210 nan 0.000 0.408 103 A N 0.241 122.762 122.820 -0.498 0.000 1.933 103 A HA -0.184 4.132 4.320 -0.008 0.000 0.218 103 A C 2.427 179.354 177.584 -1.095 0.000 1.175 103 A CA 2.086 53.606 52.037 -0.862 0.000 0.628 103 A CB -0.717 17.566 19.000 -1.195 0.000 0.814 103 A HN 0.423 nan 8.150 nan 0.000 0.444 104 S N -0.141 115.000 115.700 -0.932 0.000 2.469 104 S HA -0.033 4.433 4.470 -0.008 0.000 0.238 104 S C 1.901 176.348 174.600 -0.254 0.000 0.998 104 S CA 0.768 58.674 58.200 -0.490 0.000 0.957 104 S CB -0.488 62.481 63.200 -0.386 0.000 0.764 104 S HN 0.777 nan 8.310 nan 0.000 0.514 105 G N 1.495 110.140 108.800 -0.259 0.000 2.448 105 G HA2 -0.167 3.789 3.960 -0.008 0.000 0.219 105 G HA3 -0.167 3.789 3.960 -0.008 0.000 0.219 105 G C 0.526 175.366 174.900 -0.099 0.000 1.127 105 G CA 0.300 45.316 45.100 -0.141 0.000 0.766 105 G HN 0.453 nan 8.290 nan 0.000 0.552 106 K N 1.241 121.565 120.400 -0.126 0.000 2.258 106 K HA 0.310 4.625 4.320 -0.008 0.000 0.284 106 K C -0.033 176.569 176.600 0.004 0.000 1.051 106 K CA -0.422 55.835 56.287 -0.050 0.000 0.923 106 K CB 0.637 33.113 32.500 -0.040 0.000 1.046 106 K HN -0.014 nan 8.250 nan 0.000 0.474 107 T N 2.879 117.444 114.554 0.018 0.000 2.908 107 T HA 0.227 4.572 4.350 -0.008 0.000 0.301 107 T C 0.341 175.078 174.700 0.061 0.000 1.019 107 T CA 1.135 63.256 62.100 0.036 0.000 1.152 107 T CB -0.274 68.607 68.868 0.022 0.000 0.966 107 T HN 0.897 nan 8.240 nan 0.000 0.540 108 G N 3.904 112.753 108.800 0.082 0.000 2.858 108 G HA2 0.035 3.991 3.960 -0.008 0.000 0.266 108 G HA3 0.035 3.991 3.960 -0.008 0.000 0.266 108 G C -0.710 174.297 174.900 0.178 0.000 1.023 108 G CA -0.232 44.921 45.100 0.089 0.000 1.172 108 G HN 1.331 nan 8.290 nan 0.000 0.523 109 F N 2.065 122.005 119.950 -0.016 0.000 2.670 109 F HA 0.596 5.118 4.527 -0.008 0.000 0.332 109 F C -1.846 173.945 175.800 -0.016 0.000 1.179 109 F CA -1.366 56.624 58.000 -0.018 0.000 1.076 109 F CB 2.175 41.142 39.000 -0.054 0.000 1.322 109 F HN 0.177 nan 8.300 nan 0.000 0.515 110 D N 4.930 124.832 120.400 -0.830 0.000 2.389 110 D HA 0.469 5.104 4.640 -0.008 0.000 0.256 110 D C 0.808 176.663 176.300 -0.742 0.000 1.239 110 D CA 0.389 53.981 54.000 -0.680 0.000 0.925 110 D CB 1.887 42.529 40.800 -0.264 0.000 1.145 110 D HN 0.751 nan 8.370 nan 0.000 0.542 111 A N 3.228 125.493 122.820 -0.925 0.000 1.958 111 A HA -0.154 4.162 4.320 -0.008 0.000 0.221 111 A C 2.033 179.512 177.584 -0.174 0.000 1.178 111 A CA 2.265 54.039 52.037 -0.437 0.000 0.642 111 A CB -0.279 18.552 19.000 -0.282 0.000 0.816 111 A HN 0.580 nan 8.150 nan 0.000 0.453 112 A N -0.233 122.483 122.820 -0.172 0.000 1.825 112 A HA 0.203 4.518 4.320 -0.008 0.000 0.214 112 A C 2.558 180.125 177.584 -0.029 0.000 1.206 112 A CA 2.194 54.168 52.037 -0.105 0.000 0.609 112 A CB -1.342 17.609 19.000 -0.082 0.000 0.851 112 A HN 1.234 nan 8.150 nan 0.000 0.445 113 A N 0.033 122.833 122.820 -0.032 0.000 2.024 113 A HA -0.095 4.220 4.320 -0.008 0.000 0.220 113 A C 2.403 180.027 177.584 0.066 0.000 1.164 113 A CA 2.461 54.515 52.037 0.028 0.000 0.643 113 A CB -0.854 18.140 19.000 -0.010 0.000 0.806 113 A HN 1.063 nan 8.150 nan 0.000 0.451 114 S N -2.598 113.115 115.700 0.022 0.000 2.470 114 S HA 0.353 4.818 4.470 -0.008 0.000 0.225 114 S C 1.673 176.396 174.600 0.204 0.000 1.006 114 S CA 1.162 59.422 58.200 0.100 0.000 0.934 114 S CB -0.143 63.103 63.200 0.077 0.000 0.778 114 S HN 1.861 nan 8.310 nan 0.000 0.517 115 G N 1.040 109.965 108.800 0.208 0.000 2.299 115 G HA2 -0.332 3.623 3.960 -0.008 0.000 0.237 115 G HA3 -0.332 3.623 3.960 -0.008 0.000 0.237 115 G C 0.388 175.425 174.900 0.228 0.000 1.027 115 G CA -0.135 45.127 45.100 0.270 0.000 0.619 115 G HN 1.168 nan 8.290 nan 0.000 0.513 116 F N -0.060 119.937 119.950 0.078 0.000 2.969 116 F HA -0.042 4.481 4.527 -0.008 0.000 0.273 116 F C 1.527 177.377 175.800 0.082 0.000 0.986 116 F CA 1.542 59.607 58.000 0.108 0.000 0.926 116 F CB -1.027 38.042 39.000 0.115 0.000 0.887 116 F HN 2.218 nan 8.300 nan 0.000 0.816 117 A N 0.957 123.795 122.820 0.030 0.000 2.771 117 A HA -0.245 4.070 4.320 -0.008 0.000 0.294 117 A C 0.811 178.381 177.584 -0.024 0.000 1.500 117 A CA 1.282 53.308 52.037 -0.019 0.000 0.829 117 A CB -1.834 17.086 19.000 -0.132 0.000 0.998 117 A HN 0.783 nan 8.150 nan 0.000 0.526 118 S N -0.238 115.483 115.700 0.035 0.000 2.584 118 S HA 0.398 4.864 4.470 -0.008 0.000 0.273 118 S C 0.466 175.098 174.600 0.054 0.000 1.311 118 S CA -0.364 57.818 58.200 -0.030 0.000 1.034 118 S CB 0.606 63.660 63.200 -0.243 0.000 0.939 118 S HN 0.661 nan 8.310 nan 0.000 0.513 119 N N 0.431 119.025 118.700 -0.176 0.000 2.530 119 N HA 0.620 5.355 4.740 -0.008 0.000 0.277 119 N C 0.199 175.669 175.510 -0.068 0.000 1.168 119 N CA -0.113 52.675 53.050 -0.437 0.000 0.979 119 N CB 0.961 38.635 38.487 -1.356 0.000 1.141 119 N HN 0.706 nan 8.380 nan 0.000 0.459 120 G N 0.073 109.010 108.800 0.229 0.000 2.550 120 G HA2 0.500 4.455 3.960 -0.008 0.000 0.293 120 G HA3 0.500 4.455 3.960 -0.008 0.000 0.293 120 G C -2.072 173.056 174.900 0.380 0.000 1.402 120 G CA -0.661 44.741 45.100 0.504 0.000 0.784 120 G HN 0.555 nan 8.290 nan 0.000 0.482 121 Y N -2.636 117.717 120.300 0.088 0.000 2.715 121 Y HA 0.825 5.371 4.550 -0.007 0.000 0.331 121 Y C 1.103 176.916 175.900 -0.145 0.000 1.197 121 Y CA -0.525 57.529 58.100 -0.077 0.000 1.079 121 Y CB 0.769 39.039 38.460 -0.317 0.000 1.298 121 Y HN 2.156 nan 8.280 nan 0.000 0.477 122 G N 0.646 109.443 108.800 -0.004 0.000 2.574 122 G HA2 -0.331 3.625 3.960 -0.008 0.000 0.301 122 G HA3 -0.331 3.625 3.960 -0.008 0.000 0.301 122 G C 0.866 175.602 174.900 -0.273 0.000 1.166 122 G CA 0.721 45.746 45.100 -0.125 0.000 0.971 122 G HN 0.747 nan 8.290 nan 0.000 0.542 123 E N 1.030 120.943 120.200 -0.478 0.000 2.268 123 E HA -0.070 4.275 4.350 -0.008 0.000 0.195 123 E C 1.639 177.796 176.600 -0.739 0.000 0.995 123 E CA 1.267 57.302 56.400 -0.608 0.000 0.836 123 E CB -0.175 29.062 29.700 -0.772 0.000 0.763 123 E HN 0.696 nan 8.360 nan 0.000 0.491 124 H N -0.740 118.017 119.070 -0.522 0.000 2.505 124 H HA 0.193 4.744 4.556 -0.008 0.000 0.289 124 H C 0.338 175.418 175.328 -0.414 0.000 1.052 124 H CA -0.128 55.469 56.048 -0.752 0.000 1.156 124 H CB 0.147 28.996 29.762 -1.522 0.000 1.507 124 H HN -0.114 nan 8.280 nan 0.000 0.548 125 S N 1.795 117.405 115.700 -0.150 0.000 2.537 125 S HA 0.156 4.622 4.470 -0.008 0.000 0.275 125 S C -1.439 173.181 174.600 0.033 0.000 1.272 125 S CA -1.264 56.941 58.200 0.008 0.000 1.050 125 S CB 1.586 64.843 63.200 0.095 0.000 0.961 125 S HN -0.051 nan 8.310 nan 0.000 0.496 126 P HA -0.001 nan 4.420 nan 0.000 0.216 126 P C 1.133 178.522 177.300 0.149 0.000 1.153 126 P CA 1.296 64.466 63.100 0.116 0.000 0.858 126 P CB -0.038 31.724 31.700 0.103 0.000 0.789 127 G N -2.538 106.397 108.800 0.225 0.000 3.088 127 G HA2 0.321 4.276 3.960 -0.008 0.000 0.217 127 G HA3 0.321 4.276 3.960 -0.008 0.000 0.217 127 G C 0.870 175.759 174.900 -0.018 0.000 1.159 127 G CA 0.309 45.538 45.100 0.215 0.000 0.760 127 G HN 0.405 nan 8.290 nan 0.000 0.550 128 G N -0.652 108.164 108.800 0.026 0.000 2.182 128 G HA2 -0.299 3.656 3.960 -0.008 0.000 0.248 128 G HA3 -0.299 3.656 3.960 -0.008 0.000 0.248 128 G C 0.094 174.920 174.900 -0.123 0.000 1.042 128 G CA -0.130 44.918 45.100 -0.087 0.000 0.775 128 G HN 0.433 nan 8.290 nan 0.000 0.501 129 Y N 1.175 121.456 120.300 -0.031 0.000 2.379 129 Y HA 0.424 4.969 4.550 -0.007 0.000 0.337 129 Y C 1.525 177.417 175.900 -0.014 0.000 1.238 129 Y CA 0.357 58.446 58.100 -0.018 0.000 1.405 129 Y CB 0.860 39.316 38.460 -0.007 0.000 1.310 129 Y HN 0.444 nan 8.280 nan 0.000 0.569 130 S N 3.055 118.831 115.700 0.127 0.000 2.585 130 S HA 0.029 4.494 4.470 -0.008 0.000 0.273 130 S C 1.173 175.803 174.600 0.049 0.000 1.339 130 S CA -0.723 57.517 58.200 0.066 0.000 1.028 130 S CB 0.721 63.942 63.200 0.035 0.000 0.906 130 S HN 0.977 nan 8.310 nan 0.000 0.528 131 M N 1.931 121.532 119.600 0.002 0.000 2.089 131 M HA -0.151 4.324 4.480 -0.008 0.000 0.257 131 M C 1.808 178.002 176.300 -0.177 0.000 1.071 131 M CA 1.942 57.095 55.300 -0.245 0.000 1.096 131 M CB -0.531 31.864 32.600 -0.340 0.000 1.330 131 M HN 0.820 nan 8.290 nan 0.000 0.403 132 L N -0.215 120.973 121.223 -0.059 0.000 2.042 132 L HA -0.195 4.141 4.340 -0.008 0.000 0.210 132 L C 2.359 179.235 176.870 0.011 0.000 1.076 132 L CA 2.136 56.969 54.840 -0.012 0.000 0.749 132 L CB -0.824 41.238 42.059 0.006 0.000 0.893 132 L HN 0.324 nan 8.230 nan 0.000 0.432 133 S N -0.836 114.884 115.700 0.034 0.000 2.368 133 S HA -0.163 4.303 4.470 -0.008 0.000 0.225 133 S C 2.053 176.671 174.600 0.030 0.000 1.030 133 S CA 1.107 59.341 58.200 0.057 0.000 0.999 133 S CB -0.450 62.841 63.200 0.152 0.000 0.844 133 S HN 0.686 nan 8.310 nan 0.000 0.459 134 A N 1.177 124.017 122.820 0.033 0.000 1.898 134 A HA 0.006 4.321 4.320 -0.008 0.000 0.216 134 A C 2.112 179.784 177.584 0.146 0.000 1.181 134 A CA 1.115 53.193 52.037 0.068 0.000 0.620 134 A CB -0.751 18.254 19.000 0.007 0.000 0.819 134 A HN 0.497 nan 8.150 nan 0.000 0.442 135 L N -0.039 121.287 121.223 0.172 0.000 1.989 135 L HA -0.197 4.138 4.340 -0.008 0.000 0.211 135 L C 2.503 179.380 176.870 0.011 0.000 1.071 135 L CA 1.933 56.856 54.840 0.138 0.000 0.749 135 L CB -0.331 41.784 42.059 0.093 0.000 0.890 135 L HN 0.283 nan 8.230 nan 0.000 0.431 136 V N -0.295 119.625 119.914 0.009 0.000 2.332 136 V HA -0.269 3.846 4.120 -0.008 0.000 0.248 136 V C 2.493 178.571 176.094 -0.028 0.000 1.055 136 V CA 1.785 64.078 62.300 -0.012 0.000 1.038 136 V CB -0.619 31.201 31.823 -0.006 0.000 0.651 136 V HN 0.493 nan 8.190 nan 0.000 0.450 137 V N -1.745 118.148 119.914 -0.034 0.000 2.270 137 V HA -0.144 3.972 4.120 -0.008 0.000 0.245 137 V C 2.432 178.490 176.094 -0.060 0.000 1.043 137 V CA 1.621 63.885 62.300 -0.060 0.000 1.014 137 V CB -0.992 30.773 31.823 -0.096 0.000 0.645 137 V HN 0.397 nan 8.190 nan 0.000 0.447 138 E N 0.374 120.550 120.200 -0.039 0.000 2.097 138 E HA -0.221 4.125 4.350 -0.008 0.000 0.196 138 E C 2.071 178.622 176.600 -0.081 0.000 1.000 138 E CA 1.630 57.998 56.400 -0.053 0.000 0.804 138 E CB -0.508 29.172 29.700 -0.034 0.000 0.740 138 E HN 0.532 nan 8.360 nan 0.000 0.454 139 L N 0.170 121.343 121.223 -0.083 0.000 1.976 139 L HA -0.158 4.178 4.340 -0.008 0.000 0.209 139 L C 2.467 179.310 176.870 -0.044 0.000 1.071 139 L CA 1.271 56.066 54.840 -0.075 0.000 0.746 139 L CB -0.672 41.346 42.059 -0.068 0.000 0.890 139 L HN -0.065 nan 8.230 nan 0.000 0.432 140 V N -0.415 119.477 119.914 -0.037 0.000 2.261 140 V HA -0.314 3.802 4.120 -0.008 0.000 0.246 140 V C 2.465 178.550 176.094 -0.014 0.000 1.047 140 V CA 1.982 64.269 62.300 -0.023 0.000 1.015 140 V CB -0.578 31.231 31.823 -0.024 0.000 0.642 140 V HN 0.399 nan 8.190 nan 0.000 0.446 141 L N -0.337 120.867 121.223 -0.033 0.000 2.275 141 L HA -0.118 4.217 4.340 -0.008 0.000 0.215 141 L C 2.510 179.388 176.870 0.013 0.000 1.119 141 L CA 1.170 55.992 54.840 -0.030 0.000 0.790 141 L CB -0.486 41.517 42.059 -0.094 0.000 0.919 141 L HN 0.325 nan 8.230 nan 0.000 0.443 142 S N -0.054 115.649 115.700 0.006 0.000 2.348 142 S HA -0.049 4.416 4.470 -0.008 0.000 0.219 142 S C 2.250 176.899 174.600 0.081 0.000 1.033 142 S CA 0.986 59.220 58.200 0.056 0.000 0.974 142 S CB -0.143 63.059 63.200 0.004 0.000 0.868 142 S HN 0.470 nan 8.310 nan 0.000 0.459 143 A N 1.675 124.513 122.820 0.031 0.000 1.883 143 A HA -0.004 4.311 4.320 -0.008 0.000 0.217 143 A C 2.300 179.904 177.584 0.034 0.000 1.186 143 A CA 1.925 53.971 52.037 0.017 0.000 0.624 143 A CB -1.519 17.480 19.000 -0.001 0.000 0.822 143 A HN 0.518 nan 8.150 nan 0.000 0.444 144 G N -1.283 107.549 108.800 0.053 0.000 2.421 144 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.216 144 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.216 144 G C 1.446 176.423 174.900 0.129 0.000 1.171 144 G CA 1.185 46.328 45.100 0.072 0.000 0.775 144 G HN 0.426 nan 8.290 nan 0.000 0.543 145 F N 1.055 120.988 119.950 -0.028 0.000 2.069 145 F HA -0.031 4.492 4.527 -0.007 0.000 0.298 145 F C 2.401 178.187 175.800 -0.024 0.000 1.113 145 F CA 0.839 58.823 58.000 -0.026 0.000 1.214 145 F CB -0.415 38.564 39.000 -0.035 0.000 0.978 145 F HN -0.009 nan 8.300 nan 0.000 0.474 146 L N -0.029 121.171 121.223 -0.038 0.000 2.191 146 L HA -0.203 4.133 4.340 -0.008 0.000 0.212 146 L C 2.425 179.254 176.870 -0.069 0.000 1.103 146 L CA 1.396 56.162 54.840 -0.124 0.000 0.769 146 L CB -1.342 40.695 42.059 -0.038 0.000 0.908 146 L HN 0.335 nan 8.230 nan 0.000 0.438 147 L N -1.339 119.844 121.223 -0.067 0.000 2.131 147 L HA -0.128 4.207 4.340 -0.008 0.000 0.206 147 L C 2.366 179.183 176.870 -0.089 0.000 1.087 147 L CA 0.554 55.355 54.840 -0.064 0.000 0.767 147 L CB 0.069 42.140 42.059 0.020 0.000 0.917 147 L HN -0.064 nan 8.230 nan 0.000 0.441 148 V N 0.291 120.164 119.914 -0.067 0.000 2.515 148 V HA -0.287 3.828 4.120 -0.008 0.000 0.250 148 V C 2.313 178.304 176.094 -0.172 0.000 1.058 148 V CA 1.786 64.042 62.300 -0.073 0.000 1.064 148 V CB -0.344 31.480 31.823 0.000 0.000 0.675 148 V HN 0.386 nan 8.190 nan 0.000 0.461 149 I N -0.585 119.825 120.570 -0.266 0.000 2.394 149 I HA -0.224 3.942 4.170 -0.008 0.000 0.251 149 I C 2.399 178.318 176.117 -0.330 0.000 1.136 149 I CA 1.459 62.555 61.300 -0.340 0.000 1.425 149 I CB -0.451 37.260 38.000 -0.481 0.000 1.079 149 I HN 0.381 nan 8.210 nan 0.000 0.425 150 H N 0.231 119.013 119.070 -0.479 0.000 2.372 150 H HA 0.020 4.571 4.556 -0.008 0.000 0.301 150 H C 2.328 177.142 175.328 -0.857 0.000 1.065 150 H CA 1.437 57.079 56.048 -0.676 0.000 1.364 150 H CB -0.452 28.764 29.762 -0.909 0.000 1.406 150 H HN 0.244 nan 8.280 nan 0.000 0.521 151 G N -0.299 108.072 108.800 -0.716 0.000 2.448 151 G HA2 -0.114 3.842 3.960 -0.008 0.000 0.218 151 G HA3 -0.114 3.842 3.960 -0.008 0.000 0.218 151 G C 1.748 176.591 174.900 -0.094 0.000 1.135 151 G CA 0.630 45.535 45.100 -0.325 0.000 0.784 151 G HN 0.489 nan 8.290 nan 0.000 0.543 152 A N 0.625 123.370 122.820 -0.124 0.000 2.067 152 A HA 0.125 4.440 4.320 -0.008 0.000 0.217 152 A C 2.368 179.919 177.584 -0.055 0.000 1.156 152 A CA 2.074 54.078 52.037 -0.055 0.000 0.683 152 A CB -0.398 18.564 19.000 -0.065 0.000 0.808 152 A HN 0.441 nan 8.150 nan 0.000 0.455 153 T N -2.847 111.634 114.554 -0.122 0.000 3.105 153 T HA 0.118 4.463 4.350 -0.008 0.000 0.253 153 T C 0.335 174.985 174.700 -0.083 0.000 1.047 153 T CA -0.048 61.987 62.100 -0.109 0.000 0.944 153 T CB -0.224 68.542 68.868 -0.169 0.000 1.016 153 T HN 0.326 nan 8.240 nan 0.000 0.544 154 D N 2.606 122.979 120.400 -0.044 0.000 2.423 154 D HA -0.001 4.634 4.640 -0.008 0.000 0.238 154 D C 1.326 177.603 176.300 -0.039 0.000 1.142 154 D CA 0.014 54.028 54.000 0.024 0.000 0.884 154 D CB 1.247 42.163 40.800 0.194 0.000 1.199 154 D HN 0.489 nan 8.370 nan 0.000 0.438 155 K N 2.348 122.642 120.400 -0.177 0.000 2.360 155 K HA -0.140 4.175 4.320 -0.008 0.000 0.201 155 K C 1.326 177.700 176.600 -0.376 0.000 1.046 155 K CA 1.320 57.405 56.287 -0.336 0.000 0.945 155 K CB -0.211 31.966 32.500 -0.537 0.000 0.750 155 K HN 0.352 nan 8.250 nan 0.000 0.464 156 F N 1.225 121.212 119.950 0.060 0.000 2.727 156 F HA 0.321 4.842 4.527 -0.010 0.000 0.302 156 F C 1.172 177.008 175.800 0.060 0.000 1.097 156 F CA -0.711 57.323 58.000 0.056 0.000 1.330 156 F CB 0.404 39.436 39.000 0.053 0.000 1.084 156 F HN 0.049 nan 8.300 nan 0.000 0.578 157 A N 0.525 123.453 122.820 0.180 0.000 2.287 157 A HA 0.492 4.807 4.320 -0.008 0.000 0.273 157 A C -2.162 175.501 177.584 0.132 0.000 1.091 157 A CA -1.426 50.696 52.037 0.141 0.000 0.817 157 A CB -0.401 18.662 19.000 0.106 0.000 1.069 157 A HN -0.067 nan 8.150 nan 0.000 0.492 158 P HA 0.238 nan 4.420 nan 0.000 0.260 158 P C -0.410 177.071 177.300 0.301 0.000 1.185 158 P CA 0.550 63.773 63.100 0.205 0.000 0.763 158 P CB 0.434 32.194 31.700 0.100 0.000 0.776 159 A N 3.833 126.807 122.820 0.256 0.000 2.491 159 A HA 0.456 4.771 4.320 -0.008 0.000 0.261 159 A C 1.604 179.258 177.584 0.117 0.000 1.101 159 A CA 0.621 52.755 52.037 0.163 0.000 0.772 159 A CB -0.969 18.092 19.000 0.102 0.000 1.043 159 A HN 0.857 nan 8.150 nan 0.000 0.501 160 G N 1.365 110.202 108.800 0.061 0.000 2.225 160 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.254 160 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.254 160 G C 0.508 175.374 174.900 -0.056 0.000 0.988 160 G CA 0.738 45.824 45.100 -0.023 0.000 0.625 160 G HN 0.720 nan 8.290 nan 0.000 0.527 161 F N 1.624 121.635 119.950 0.102 0.000 2.780 161 F HA 0.463 4.985 4.527 -0.008 0.000 0.299 161 F C 2.730 178.531 175.800 0.002 0.000 1.146 161 F CA 1.131 59.189 58.000 0.097 0.000 1.428 161 F CB -0.180 38.870 39.000 0.083 0.000 1.115 161 F HN 0.333 nan 8.300 nan 0.000 0.583 162 A N 1.462 124.339 122.820 0.094 0.000 1.870 162 A HA -0.252 4.063 4.320 -0.008 0.000 0.219 162 A C -0.031 177.483 177.584 -0.117 0.000 1.224 162 A CA 2.200 54.224 52.037 -0.022 0.000 0.650 162 A CB -2.047 16.914 19.000 -0.065 0.000 0.836 162 A HN 0.221 nan 8.150 nan 0.000 0.454 163 P HA -0.172 nan 4.420 nan 0.000 0.217 163 P C 1.377 178.507 177.300 -0.283 0.000 1.151 163 P CA 1.300 64.100 63.100 -0.500 0.000 0.849 163 P CB -0.149 30.738 31.700 -1.355 0.000 0.787 164 I N -1.188 119.298 120.570 -0.141 0.000 2.252 164 I HA -0.229 3.937 4.170 -0.008 0.000 0.245 164 I C 2.295 178.470 176.117 0.097 0.000 1.102 164 I CA 1.424 62.783 61.300 0.099 0.000 1.385 164 I CB -0.841 37.327 38.000 0.278 0.000 1.064 164 I HN -0.063 nan 8.210 nan 0.000 0.414 165 A N 1.600 124.469 122.820 0.082 0.000 1.845 165 A HA -0.162 4.153 4.320 -0.008 0.000 0.215 165 A C 2.219 179.846 177.584 0.072 0.000 1.195 165 A CA 1.347 53.428 52.037 0.073 0.000 0.616 165 A CB -0.623 18.410 19.000 0.055 0.000 0.832 165 A HN 0.253 nan 8.150 nan 0.000 0.443 166 I N 0.246 120.833 120.570 0.028 0.000 2.099 166 I HA -0.228 3.938 4.170 -0.008 0.000 0.239 166 I C 2.756 179.003 176.117 0.216 0.000 1.066 166 I CA 1.729 63.065 61.300 0.060 0.000 1.324 166 I CB -2.229 35.733 38.000 -0.062 0.000 1.037 166 I HN 0.350 nan 8.210 nan 0.000 0.401 167 G N 1.204 110.089 108.800 0.142 0.000 2.491 167 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.218 167 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.218 167 G C 1.877 176.870 174.900 0.155 0.000 1.180 167 G CA 0.617 45.818 45.100 0.168 0.000 0.774 167 G HN 0.335 nan 8.290 nan 0.000 0.562 168 L N 0.726 122.028 121.223 0.131 0.000 2.127 168 L HA -0.103 4.233 4.340 -0.008 0.000 0.211 168 L C 3.408 180.350 176.870 0.119 0.000 1.089 168 L CA 0.900 55.809 54.840 0.114 0.000 0.757 168 L CB -0.330 41.792 42.059 0.105 0.000 0.899 168 L HN 0.344 nan 8.230 nan 0.000 0.434 169 A N -0.208 122.709 122.820 0.162 0.000 1.933 169 A HA -0.228 4.088 4.320 -0.008 0.000 0.218 169 A C 2.152 179.817 177.584 0.135 0.000 1.175 169 A CA 1.596 53.747 52.037 0.189 0.000 0.628 169 A CB -0.569 18.610 19.000 0.299 0.000 0.814 169 A HN 0.341 nan 8.150 nan 0.000 0.444 170 L N -0.642 120.653 121.223 0.120 0.000 2.217 170 L HA -0.008 4.328 4.340 -0.008 0.000 0.211 170 L C 2.238 179.138 176.870 0.049 0.000 1.107 170 L CA 2.387 57.166 54.840 -0.102 0.000 0.783 170 L CB -0.863 41.119 42.059 -0.127 0.000 0.919 170 L HN 0.306 nan 8.230 nan 0.000 0.442 171 T N -0.470 114.124 114.554 0.066 0.000 2.904 171 T HA -0.106 4.240 4.350 -0.008 0.000 0.267 171 T C 1.713 176.461 174.700 0.080 0.000 1.059 171 T CA 1.372 63.513 62.100 0.069 0.000 1.137 171 T CB -0.168 68.737 68.868 0.062 0.000 0.879 171 T HN 0.279 nan 8.240 nan 0.000 0.467 172 L N 1.497 122.755 121.223 0.058 0.000 2.005 172 L HA 0.015 4.351 4.340 -0.008 0.000 0.207 172 L C 2.008 178.875 176.870 -0.005 0.000 1.072 172 L CA 1.530 56.391 54.840 0.035 0.000 0.744 172 L CB -0.782 41.300 42.059 0.039 0.000 0.895 172 L HN 0.108 nan 8.230 nan 0.000 0.433 173 I N -0.109 120.434 120.570 -0.047 0.000 2.145 173 I HA -0.363 3.803 4.170 -0.008 0.000 0.244 173 I C 2.598 178.584 176.117 -0.219 0.000 1.075 173 I CA 1.762 62.967 61.300 -0.157 0.000 1.332 173 I CB -1.840 35.986 38.000 -0.290 0.000 1.033 173 I HN 0.414 nan 8.210 nan 0.000 0.410 174 H N 0.512 119.471 119.070 -0.185 0.000 2.353 174 H HA -0.039 4.512 4.556 -0.008 0.000 0.300 174 H C 2.281 177.531 175.328 -0.131 0.000 1.090 174 H CA 1.091 57.030 56.048 -0.182 0.000 1.327 174 H CB -0.329 29.353 29.762 -0.134 0.000 1.383 174 H HN 0.233 nan 8.280 nan 0.000 0.508 175 L N -0.186 121.054 121.223 0.028 0.000 2.265 175 L HA -0.119 4.217 4.340 -0.008 0.000 0.215 175 L C 1.438 178.284 176.870 -0.040 0.000 1.117 175 L CA 1.017 55.867 54.840 0.016 0.000 0.782 175 L CB -0.186 41.895 42.059 0.037 0.000 0.914 175 L HN 0.333 nan 8.230 nan 0.000 0.441 176 I N -2.457 118.061 120.570 -0.088 0.000 3.941 176 I HA -0.010 4.156 4.170 -0.008 0.000 0.321 176 I C 1.753 177.764 176.117 -0.177 0.000 1.284 176 I CA 0.311 61.547 61.300 -0.108 0.000 1.226 176 I CB 0.459 38.406 38.000 -0.087 0.000 1.045 176 I HN -0.011 nan 8.210 nan 0.000 0.420 177 S N -0.320 115.238 115.700 -0.238 0.000 2.628 177 S HA 0.298 4.764 4.470 -0.008 0.000 0.246 177 S C 1.749 176.148 174.600 -0.335 0.000 1.062 177 S CA -0.361 57.668 58.200 -0.285 0.000 1.028 177 S CB 0.517 63.551 63.200 -0.277 0.000 0.985 177 S HN 0.164 nan 8.310 nan 0.000 0.551 178 I N 2.779 123.118 120.570 -0.385 0.000 2.130 178 I HA -0.258 3.907 4.170 -0.008 0.000 0.241 178 I C -1.073 174.755 176.117 -0.481 0.000 1.023 178 I CA 1.862 62.855 61.300 -0.511 0.000 1.293 178 I CB -1.769 35.790 38.000 -0.736 0.000 1.001 178 I HN 0.213 nan 8.210 nan 0.000 0.407 179 P HA -0.143 nan 4.420 nan 0.000 0.217 179 P C 1.710 178.931 177.300 -0.131 0.000 1.148 179 P CA 1.357 64.363 63.100 -0.156 0.000 0.828 179 P CB 0.006 31.692 31.700 -0.023 0.000 0.783 180 V N -0.616 119.077 119.914 -0.368 0.000 2.261 180 V HA -0.122 3.993 4.120 -0.008 0.000 0.235 180 V C 2.230 178.279 176.094 -0.076 0.000 1.044 180 V CA 2.647 64.712 62.300 -0.392 0.000 1.007 180 V CB -1.821 29.694 31.823 -0.514 0.000 0.647 180 V HN 0.177 nan 8.190 nan 0.000 0.462 181 T N -3.333 111.178 114.554 -0.071 0.000 3.069 181 T HA 0.179 4.524 4.350 -0.008 0.000 0.252 181 T C 0.923 175.584 174.700 -0.066 0.000 1.053 181 T CA 0.555 62.698 62.100 0.071 0.000 0.964 181 T CB -0.349 68.665 68.868 0.243 0.000 1.005 181 T HN 0.421 nan 8.240 nan 0.000 0.532 182 N N 0.864 119.461 118.700 -0.172 0.000 2.800 182 N HA -0.189 4.547 4.740 -0.008 0.000 0.250 182 N C -0.688 174.632 175.510 -0.315 0.000 1.078 182 N CA 1.118 54.032 53.050 -0.226 0.000 0.804 182 N CB -2.247 36.173 38.487 -0.112 0.000 1.135 182 N HN 0.676 nan 8.380 nan 0.000 0.565 183 T N -1.656 112.680 114.554 -0.364 0.000 0.844 183 T HA -0.193 4.153 4.350 -0.008 0.000 0.740 183 T C 0.704 175.084 174.700 -0.533 0.000 0.987 183 T CA 1.057 62.839 62.100 -0.530 0.000 3.913 183 T CB -1.161 67.115 68.868 -0.987 0.000 2.211 183 T HN 0.551 nan 8.240 nan 0.000 0.385 184 S N 1.580 117.054 115.700 -0.378 0.000 2.696 184 S HA 0.399 4.864 4.470 -0.008 0.000 0.172 184 S C 1.818 176.247 174.600 -0.285 0.000 0.767 184 S CA 0.903 58.903 58.200 -0.334 0.000 0.856 184 S CB 0.116 63.196 63.200 -0.199 0.000 0.782 184 S HN 1.657 nan 8.310 nan 0.000 0.582 185 V N 1.976 121.788 119.914 -0.171 0.000 1.963 185 V HA -0.168 3.947 4.120 -0.008 0.000 0.089 185 V C -0.444 175.580 176.094 -0.118 0.000 0.495 185 V CA 1.693 63.898 62.300 -0.159 0.000 1.412 185 V CB -1.383 30.273 31.823 -0.278 0.000 1.645 185 V HN 0.795 nan 8.190 nan 0.000 0.889 186 N N -1.305 117.307 118.700 -0.147 0.000 2.571 186 N HA 0.369 5.104 4.740 -0.008 0.000 0.286 186 N C -1.866 173.498 175.510 -0.243 0.000 1.138 186 N CA -1.149 51.821 53.050 -0.133 0.000 0.859 186 N CB 2.366 40.805 38.487 -0.080 0.000 1.414 186 N HN -0.063 nan 8.380 nan 0.000 0.529 187 P HA -0.038 nan 4.420 nan 0.000 0.216 187 P C 1.000 177.833 177.300 -0.778 0.000 1.150 187 P CA 1.343 63.924 63.100 -0.865 0.000 0.837 187 P CB 0.395 31.265 31.700 -1.384 0.000 0.786 188 A N 0.202 122.760 122.820 -0.437 0.000 1.858 188 A HA -0.221 4.094 4.320 -0.008 0.000 0.216 188 A C 2.424 179.964 177.584 -0.073 0.000 1.190 188 A CA 1.494 53.434 52.037 -0.162 0.000 0.617 188 A CB -1.197 17.794 19.000 -0.015 0.000 0.827 188 A HN -0.008 nan 8.150 nan 0.000 0.443 189 R N 0.379 120.836 120.500 -0.072 0.000 2.097 189 R HA -0.142 4.193 4.340 -0.008 0.000 0.236 189 R C 2.225 178.486 176.300 -0.065 0.000 1.135 189 R CA 2.329 58.411 56.100 -0.029 0.000 0.934 189 R CB -0.945 29.339 30.300 -0.026 0.000 0.846 189 R HN 0.451 nan 8.270 nan 0.000 0.431 190 S N 0.328 115.939 115.700 -0.148 0.000 2.380 190 S HA -0.193 4.273 4.470 -0.008 0.000 0.229 190 S C 2.001 176.585 174.600 -0.027 0.000 1.050 190 S CA 2.351 60.459 58.200 -0.152 0.000 1.100 190 S CB -0.722 62.362 63.200 -0.192 0.000 0.984 190 S HN 0.551 nan 8.310 nan 0.000 0.434 191 T N 2.569 117.135 114.554 0.021 0.000 2.624 191 T HA -0.207 4.139 4.350 -0.008 0.000 0.268 191 T C 2.043 176.832 174.700 0.149 0.000 1.041 191 T CA 1.492 63.693 62.100 0.168 0.000 1.159 191 T CB -0.846 68.203 68.868 0.302 0.000 0.863 191 T HN 0.514 nan 8.240 nan 0.000 0.434 192 A N 1.757 124.659 122.820 0.137 0.000 1.848 192 A HA -0.167 4.149 4.320 -0.008 0.000 0.217 192 A C 2.698 180.447 177.584 0.275 0.000 1.220 192 A CA 2.914 55.069 52.037 0.197 0.000 0.645 192 A CB -1.425 17.667 19.000 0.154 0.000 0.842 192 A HN 0.622 nan 8.150 nan 0.000 0.451 193 V N -2.323 117.711 119.914 0.199 0.000 2.720 193 V HA -0.031 4.085 4.120 -0.008 0.000 0.256 193 V C 2.472 178.721 176.094 0.258 0.000 1.082 193 V CA 1.951 64.422 62.300 0.285 0.000 1.101 193 V CB -1.665 30.153 31.823 -0.009 0.000 0.693 193 V HN 0.677 nan 8.190 nan 0.000 0.479 194 A N 0.947 123.823 122.820 0.093 0.000 1.933 194 A HA -0.056 4.259 4.320 -0.008 0.000 0.218 194 A C 2.178 179.739 177.584 -0.039 0.000 1.175 194 A CA 1.964 53.986 52.037 -0.024 0.000 0.628 194 A CB -0.558 18.444 19.000 0.002 0.000 0.814 194 A HN 0.471 nan 8.150 nan 0.000 0.444 195 I N -1.016 119.547 120.570 -0.011 0.000 2.118 195 I HA -0.257 3.908 4.170 -0.008 0.000 0.241 195 I C 2.224 178.114 176.117 -0.379 0.000 1.070 195 I CA 1.707 62.878 61.300 -0.214 0.000 1.327 195 I CB -1.705 36.105 38.000 -0.318 0.000 1.034 195 I HN 0.359 nan 8.210 nan 0.000 0.405 196 F N 0.196 120.094 119.950 -0.087 0.000 2.512 196 F HA -0.044 4.478 4.527 -0.008 0.000 0.296 196 F C 2.608 178.248 175.800 -0.267 0.000 1.110 196 F CA 0.474 58.305 58.000 -0.282 0.000 1.446 196 F CB -0.492 38.238 39.000 -0.450 0.000 1.092 196 F HN 0.110 nan 8.300 nan 0.000 0.554 197 Q N 0.970 120.780 119.800 0.016 0.000 2.020 197 Q HA -0.075 4.261 4.340 -0.008 0.000 0.202 197 Q C 1.967 177.833 176.000 -0.224 0.000 0.982 197 Q CA 1.570 57.288 55.803 -0.141 0.000 0.838 197 Q CB -0.770 27.788 28.738 -0.301 0.000 0.899 197 Q HN 0.465 nan 8.270 nan 0.000 0.423 198 G N -0.311 108.348 108.800 -0.235 0.000 2.225 198 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.267 198 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.267 198 G C 0.406 175.193 174.900 -0.189 0.000 1.024 198 G CA 1.006 45.985 45.100 -0.203 0.000 0.784 198 G HN 0.713 nan 8.290 nan 0.000 0.507 199 G N -0.599 108.021 108.800 -0.299 0.000 3.387 199 G HA2 0.502 4.458 3.960 -0.008 0.000 0.194 199 G HA3 0.502 4.458 3.960 -0.008 0.000 0.194 199 G C 1.310 176.083 174.900 -0.211 0.000 1.417 199 G CA 0.357 45.322 45.100 -0.225 0.000 0.777 199 G HN 0.654 nan 8.290 nan 0.000 0.721 200 W N 1.034 122.254 121.300 -0.133 0.000 2.364 200 W HA 0.034 4.689 4.660 -0.008 0.000 0.281 200 W C 2.011 178.464 176.519 -0.110 0.000 1.219 200 W CA 1.293 58.530 57.345 -0.181 0.000 1.220 200 W CB -1.217 27.876 29.460 -0.611 0.000 1.127 200 W HN 0.379 nan 8.180 nan 0.000 0.556 201 A N 2.238 124.518 122.820 -0.899 0.000 1.884 201 A HA -0.238 4.078 4.320 -0.008 0.000 0.219 201 A C 2.190 179.729 177.584 -0.075 0.000 1.197 201 A CA 2.617 54.250 52.037 -0.674 0.000 0.637 201 A CB -1.013 17.487 19.000 -0.834 0.000 0.827 201 A HN 0.252 nan 8.150 nan 0.000 0.450 202 L N -0.466 120.722 121.223 -0.058 0.000 2.156 202 L HA -0.111 4.225 4.340 -0.008 0.000 0.208 202 L C 2.341 179.335 176.870 0.207 0.000 1.095 202 L CA 1.741 56.632 54.840 0.085 0.000 0.770 202 L CB -1.889 40.188 42.059 0.030 0.000 0.914 202 L HN 0.545 nan 8.230 nan 0.000 0.439 203 E N 0.218 120.542 120.200 0.207 0.000 2.070 203 E HA -0.251 4.095 4.350 -0.008 0.000 0.197 203 E C 1.793 178.672 176.600 0.464 0.000 1.004 203 E CA 1.372 57.951 56.400 0.299 0.000 0.805 203 E CB -0.082 29.785 29.700 0.279 0.000 0.744 203 E HN 0.632 nan 8.360 nan 0.000 0.451 204 Q N 0.139 120.201 119.800 0.436 0.000 2.360 204 Q HA 0.126 4.461 4.340 -0.008 0.000 0.202 204 Q C 2.099 178.351 176.000 0.420 0.000 0.915 204 Q CA -0.170 55.892 55.803 0.432 0.000 0.943 204 Q CB 0.300 29.247 28.738 0.349 0.000 1.064 204 Q HN 0.297 nan 8.270 nan 0.000 0.511 205 L N 1.701 123.213 121.223 0.481 0.000 2.013 205 L HA -0.211 4.124 4.340 -0.008 0.000 0.212 205 L C 2.525 179.731 176.870 0.560 0.000 1.073 205 L CA 1.680 56.838 54.840 0.531 0.000 0.753 205 L CB -0.473 41.856 42.059 0.449 0.000 0.890 205 L HN 0.587 nan 8.230 nan 0.000 0.432 206 W N -0.269 121.295 121.300 0.440 0.000 2.290 206 W HA -0.371 4.284 4.660 -0.009 0.000 0.323 206 W C 2.186 178.909 176.519 0.340 0.000 1.260 206 W CA 1.293 58.855 57.345 0.362 0.000 1.266 206 W CB -1.953 27.639 29.460 0.219 0.000 1.149 206 W HN 0.208 nan 8.180 nan 0.000 0.482 207 F N 1.492 120.718 119.950 -1.206 0.000 2.147 207 F HA -0.217 4.306 4.527 -0.007 0.000 0.301 207 F C 1.798 177.161 175.800 -0.728 0.000 1.084 207 F CA 2.025 59.150 58.000 -1.458 0.000 1.268 207 F CB -0.869 37.115 39.000 -1.693 0.000 1.009 207 F HN -0.235 nan 8.300 nan 0.000 0.486 208 F N -2.082 117.829 119.950 -0.064 0.000 2.731 208 F HA 0.060 4.582 4.527 -0.008 0.000 0.304 208 F C 1.099 176.802 175.800 -0.162 0.000 1.133 208 F CA 0.022 57.954 58.000 -0.113 0.000 1.380 208 F CB -0.853 38.145 39.000 -0.004 0.000 1.079 208 F HN 0.016 nan 8.300 nan 0.000 0.550 209 W N -1.900 119.415 121.300 0.025 0.000 2.922 209 W HA 0.110 4.764 4.660 -0.009 0.000 0.260 209 W C 2.333 178.843 176.519 -0.016 0.000 1.088 209 W CA 0.688 58.067 57.345 0.056 0.000 1.694 209 W CB -0.617 28.915 29.460 0.121 0.000 1.064 209 W HN -0.251 nan 8.180 nan 0.000 0.611 210 V N 0.043 120.079 119.914 0.203 0.000 2.244 210 V HA -0.221 3.894 4.120 -0.008 0.000 0.244 210 V C 1.702 177.732 176.094 -0.107 0.000 1.042 210 V CA 2.346 64.693 62.300 0.078 0.000 1.006 210 V CB -0.893 31.016 31.823 0.143 0.000 0.641 210 V HN -0.004 nan 8.190 nan 0.000 0.446 211 V N 2.153 121.838 119.914 -0.382 0.000 2.233 211 V HA -0.147 3.968 4.120 -0.008 0.000 0.247 211 V C 0.443 176.392 176.094 -0.242 0.000 1.050 211 V CA 2.877 64.907 62.300 -0.449 0.000 1.010 211 V CB -2.184 29.080 31.823 -0.933 0.000 0.637 211 V HN 0.583 nan 8.190 nan 0.000 0.444 212 P HA -0.193 nan 4.420 nan 0.000 0.215 212 P C 1.840 179.115 177.300 -0.042 0.000 1.157 212 P CA 1.892 64.932 63.100 -0.100 0.000 0.874 212 P CB -0.077 31.570 31.700 -0.087 0.000 0.790 213 I N -0.803 119.760 120.570 -0.012 0.000 2.226 213 I HA -0.187 3.979 4.170 -0.008 0.000 0.245 213 I C 2.704 178.846 176.117 0.042 0.000 1.100 213 I CA 1.116 62.441 61.300 0.042 0.000 1.374 213 I CB -0.775 37.286 38.000 0.102 0.000 1.057 213 I HN -0.180 nan 8.210 nan 0.000 0.413 214 V N 1.156 121.079 119.914 0.015 0.000 2.233 214 V HA -0.277 3.838 4.120 -0.008 0.000 0.247 214 V C 2.633 178.731 176.094 0.006 0.000 1.050 214 V CA 2.443 64.752 62.300 0.015 0.000 1.010 214 V CB -1.407 30.406 31.823 -0.017 0.000 0.637 214 V HN 0.579 nan 8.190 nan 0.000 0.444 215 G N -0.370 108.416 108.800 -0.023 0.000 2.476 215 G HA2 -0.233 3.723 3.960 -0.008 0.000 0.218 215 G HA3 -0.233 3.723 3.960 -0.008 0.000 0.218 215 G C 1.615 176.517 174.900 0.004 0.000 1.164 215 G CA 1.112 46.201 45.100 -0.018 0.000 0.768 215 G HN 0.634 nan 8.290 nan 0.000 0.560 216 G N 0.809 109.620 108.800 0.018 0.000 2.422 216 G HA2 -0.146 3.809 3.960 -0.008 0.000 0.218 216 G HA3 -0.146 3.809 3.960 -0.008 0.000 0.218 216 G C 1.776 176.694 174.900 0.030 0.000 1.146 216 G CA 0.797 45.915 45.100 0.030 0.000 0.769 216 G HN 0.458 nan 8.290 nan 0.000 0.547 217 I N 0.871 121.476 120.570 0.059 0.000 2.142 217 I HA -0.148 4.017 4.170 -0.008 0.000 0.240 217 I C 2.591 178.717 176.117 0.016 0.000 1.078 217 I CA 0.586 61.934 61.300 0.080 0.000 1.343 217 I CB -0.219 37.864 38.000 0.139 0.000 1.046 217 I HN 0.061 nan 8.210 nan 0.000 0.405 218 I N 1.206 121.781 120.570 0.008 0.000 2.151 218 I HA -0.256 3.910 4.170 -0.008 0.000 0.243 218 I C 2.742 178.835 176.117 -0.040 0.000 1.080 218 I CA 2.002 63.294 61.300 -0.013 0.000 1.339 218 I CB -2.197 35.797 38.000 -0.010 0.000 1.039 218 I HN 0.271 nan 8.210 nan 0.000 0.409 219 G N 0.673 109.447 108.800 -0.043 0.000 2.476 219 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.218 219 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.218 219 G C 1.760 176.549 174.900 -0.184 0.000 1.164 219 G CA 1.033 46.087 45.100 -0.077 0.000 0.768 219 G HN 0.497 nan 8.290 nan 0.000 0.560 220 G N 0.501 109.155 108.800 -0.244 0.000 2.402 220 G HA2 -0.129 3.826 3.960 -0.008 0.000 0.216 220 G HA3 -0.129 3.826 3.960 -0.008 0.000 0.216 220 G C 1.778 176.525 174.900 -0.256 0.000 1.162 220 G CA 0.604 45.413 45.100 -0.485 0.000 0.777 220 G HN 0.387 nan 8.290 nan 0.000 0.539 221 L N 0.488 121.629 121.223 -0.136 0.000 2.042 221 L HA -0.121 4.214 4.340 -0.008 0.000 0.210 221 L C 2.836 179.658 176.870 -0.079 0.000 1.076 221 L CA 0.895 55.679 54.840 -0.094 0.000 0.749 221 L CB -0.278 41.741 42.059 -0.067 0.000 0.893 221 L HN 0.161 nan 8.230 nan 0.000 0.432 222 I N -1.208 119.319 120.570 -0.072 0.000 2.208 222 I HA -0.351 3.814 4.170 -0.008 0.000 0.245 222 I C 2.380 178.461 176.117 -0.060 0.000 1.097 222 I CA 1.721 62.988 61.300 -0.055 0.000 1.363 222 I CB -1.398 36.582 38.000 -0.033 0.000 1.051 222 I HN 0.283 nan 8.210 nan 0.000 0.413 223 Y N 1.340 121.539 120.300 -0.169 0.000 2.286 223 Y HA -0.098 4.448 4.550 -0.006 0.000 0.293 223 Y C 2.851 178.704 175.900 -0.079 0.000 1.124 223 Y CA 1.298 59.320 58.100 -0.130 0.000 1.178 223 Y CB -0.084 38.255 38.460 -0.202 0.000 1.010 223 Y HN -0.048 nan 8.280 nan 0.000 0.536 224 R N -0.346 120.164 120.500 0.015 0.000 2.073 224 R HA -0.129 4.206 4.340 -0.008 0.000 0.234 224 R C 1.933 178.200 176.300 -0.055 0.000 1.134 224 R CA 2.132 58.236 56.100 0.006 0.000 0.952 224 R CB -0.795 29.489 30.300 -0.026 0.000 0.850 224 R HN 0.289 nan 8.270 nan 0.000 0.433 225 T N 1.136 115.645 114.554 -0.075 0.000 2.770 225 T HA 0.028 4.374 4.350 -0.008 0.000 0.258 225 T C 1.680 176.319 174.700 -0.101 0.000 1.039 225 T CA 1.070 63.124 62.100 -0.077 0.000 1.143 225 T CB 0.012 68.842 68.868 -0.064 0.000 0.866 225 T HN 0.184 nan 8.240 nan 0.000 0.428 226 L N 0.537 121.682 121.223 -0.129 0.000 2.607 226 L HA 0.393 4.728 4.340 -0.008 0.000 0.228 226 L C 0.468 177.194 176.870 -0.240 0.000 1.123 226 L CA -0.212 54.541 54.840 -0.146 0.000 0.890 226 L CB -0.564 41.428 42.059 -0.111 0.000 1.103 226 L HN 0.182 nan 8.230 nan 0.000 0.468 227 L N 0.000 120.984 121.223 -0.398 0.000 2.949 227 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 227 L CA 0.000 54.383 54.840 -0.761 0.000 0.813 227 L CB 0.000 41.807 42.059 -0.420 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502