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 2c4k_1_B DATA FIRST_RESID 7 DATA SEQUENCE GYRVFSANST AACTELAKRI TERLGAELGK SVVYQETNGE TRVEIKESVR DATA SEQUENCE GQDIFIIQTI PRDVNTAVME LLIMAYALKT ACARNIIGVI PYFPYSKQSK DATA SEQUENCE MRKRGSIVCK LLASMLAKAG LTHIITMDLH QKEIQGFFSF PVDNLRASPF DATA SEQUENCE LLQYIQEEIP NYRNAVIVAK SPDAAKRAQS YAERLRLGLA VIHXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXPPITVVGD VGGRIAIIVD DATA SEQUENCE DIIDDVESFV AAAEILKERG AYKIYVMATH GILSAEAPRL IEESSVDEVV DATA SEQUENCE VTNTVPHEVQ KLQCPKIKTV DISLILSEAI RRIHNGESMA YLFR 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 7 G C 0.000 174.919 174.900 0.031 0.000 0.946 7 G CA 0.000 45.161 45.100 0.101 0.000 0.502 8 Y N 1.029 121.362 120.300 0.055 0.000 2.101 8 Y HA 0.490 5.041 4.550 0.001 0.000 0.312 8 Y C -1.302 174.629 175.900 0.051 0.000 1.256 8 Y CA -1.163 56.892 58.100 -0.075 0.000 1.540 8 Y CB 0.976 39.340 38.460 -0.161 0.000 1.304 8 Y HN 0.310 nan 8.280 nan 0.000 0.375 9 R N 3.327 124.081 120.500 0.424 0.000 2.422 9 R HA 0.718 5.059 4.340 0.001 0.000 0.307 9 R C -1.354 175.250 176.300 0.507 0.000 1.004 9 R CA -0.819 55.520 56.100 0.398 0.000 0.882 9 R CB 2.100 32.647 30.300 0.412 0.000 1.164 9 R HN 0.330 nan 8.270 nan 0.000 0.489 10 V N 4.518 124.605 119.914 0.289 0.000 2.525 10 V HA 0.668 4.789 4.120 0.001 0.000 0.299 10 V C -1.577 174.583 176.094 0.110 0.000 1.034 10 V CA -0.668 61.806 62.300 0.291 0.000 0.863 10 V CB 1.417 33.283 31.823 0.071 0.000 0.999 10 V HN 0.502 nan 8.190 nan 0.000 0.423 11 F N 3.530 123.528 119.950 0.080 0.000 2.538 11 F HA 0.707 5.235 4.527 0.001 0.000 0.325 11 F C 0.546 176.367 175.800 0.034 0.000 1.066 11 F CA -0.551 57.475 58.000 0.042 0.000 0.946 11 F CB 2.342 41.363 39.000 0.036 0.000 1.199 11 F HN 0.487 nan 8.300 nan 0.000 0.473 12 S N 0.389 116.194 115.700 0.175 0.000 2.489 12 S HA 0.672 5.143 4.470 0.001 0.000 0.291 12 S C 0.376 175.050 174.600 0.122 0.000 1.151 12 S CA -0.244 58.024 58.200 0.114 0.000 1.082 12 S CB 1.216 64.447 63.200 0.052 0.000 1.019 12 S HN 0.756 nan 8.310 nan 0.000 0.492 13 A N 4.438 127.314 122.820 0.094 0.000 2.345 13 A HA 0.285 4.606 4.320 0.001 0.000 0.225 13 A C 0.588 178.204 177.584 0.053 0.000 1.243 13 A CA -0.279 51.800 52.037 0.071 0.000 0.875 13 A CB -0.242 18.794 19.000 0.060 0.000 0.929 13 A HN 0.758 nan 8.150 nan 0.000 0.502 14 N N 0.429 119.159 118.700 0.049 0.000 2.530 14 N HA 0.186 4.926 4.740 0.001 0.000 0.277 14 N C 0.990 176.523 175.510 0.038 0.000 1.168 14 N CA 0.796 53.868 53.050 0.037 0.000 0.979 14 N CB 1.466 39.970 38.487 0.027 0.000 1.141 14 N HN 0.366 nan 8.380 nan 0.000 0.459 15 S N -0.885 114.837 115.700 0.036 0.000 2.599 15 S HA 0.053 4.523 4.470 0.001 0.000 0.236 15 S C 0.664 175.283 174.600 0.033 0.000 1.077 15 S CA -0.103 58.122 58.200 0.042 0.000 0.906 15 S CB -0.135 63.096 63.200 0.051 0.000 0.804 15 S HN 0.450 nan 8.310 nan 0.000 0.497 16 T N 3.093 117.662 114.554 0.024 0.000 2.853 16 T HA 0.512 4.862 4.350 0.001 0.000 0.298 16 T C 0.944 175.650 174.700 0.010 0.000 0.978 16 T CA 0.382 62.492 62.100 0.015 0.000 1.152 16 T CB 1.186 70.059 68.868 0.009 0.000 0.914 16 T HN 0.471 nan 8.240 nan 0.000 0.539 17 A N 2.343 125.167 122.820 0.007 0.000 2.302 17 A HA 0.520 4.841 4.320 0.001 0.000 0.219 17 A C 1.888 179.469 177.584 -0.006 0.000 1.243 17 A CA 0.358 52.396 52.037 0.002 0.000 0.856 17 A CB -0.313 18.689 19.000 0.004 0.000 0.893 17 A HN 0.883 nan 8.150 nan 0.000 0.491 18 A N -2.349 120.465 122.820 -0.009 0.000 2.287 18 A HA 0.155 4.476 4.320 0.001 0.000 0.214 18 A C 1.543 179.112 177.584 -0.025 0.000 1.228 18 A CA 0.676 52.702 52.037 -0.017 0.000 0.939 18 A CB -0.674 18.317 19.000 -0.016 0.000 0.992 18 A HN 0.499 nan 8.150 nan 0.000 0.502 19 C N 0.864 120.154 119.300 -0.017 0.000 2.546 19 C HA 0.163 4.624 4.460 0.001 0.000 0.275 19 C C 1.521 176.504 174.990 -0.011 0.000 1.393 19 C CA 1.608 60.616 59.018 -0.016 0.000 1.703 19 C CB -1.568 26.170 27.740 -0.003 0.000 1.710 19 C HN 0.534 nan 8.230 nan 0.000 0.581 20 T N -1.085 113.460 114.554 -0.014 0.000 3.132 20 T HA 0.058 4.409 4.350 0.001 0.000 0.274 20 T C 1.540 176.224 174.700 -0.027 0.000 1.011 20 T CA -0.082 62.010 62.100 -0.014 0.000 0.899 20 T CB 0.039 68.903 68.868 -0.007 0.000 1.089 20 T HN 0.437 nan 8.240 nan 0.000 0.543 21 E N 1.552 121.731 120.200 -0.035 0.000 2.028 21 E HA -0.051 4.299 4.350 0.001 0.000 0.191 21 E C 2.024 178.593 176.600 -0.051 0.000 0.988 21 E CA 0.879 57.254 56.400 -0.043 0.000 0.799 21 E CB -0.150 29.521 29.700 -0.048 0.000 0.755 21 E HN 0.336 nan 8.360 nan 0.000 0.447 22 L N 0.844 122.033 121.223 -0.057 0.000 2.083 22 L HA -0.113 4.228 4.340 0.001 0.000 0.209 22 L C 2.174 179.008 176.870 -0.060 0.000 1.083 22 L CA 2.203 57.005 54.840 -0.063 0.000 0.752 22 L CB -0.645 41.376 42.059 -0.063 0.000 0.899 22 L HN 0.038 nan 8.230 nan 0.000 0.433 23 A N -0.664 122.128 122.820 -0.047 0.000 1.873 23 A HA -0.218 4.103 4.320 0.001 0.000 0.215 23 A C 2.348 179.892 177.584 -0.066 0.000 1.186 23 A CA 1.716 53.725 52.037 -0.047 0.000 0.616 23 A CB -0.606 18.381 19.000 -0.022 0.000 0.823 23 A HN 0.413 nan 8.150 nan 0.000 0.442 24 K N -0.135 120.230 120.400 -0.059 0.000 2.059 24 K HA -0.171 4.150 4.320 0.001 0.000 0.212 24 K C 2.200 178.755 176.600 -0.075 0.000 1.050 24 K CA 1.996 58.244 56.287 -0.065 0.000 0.927 24 K CB -0.257 32.213 32.500 -0.051 0.000 0.714 24 K HN 0.438 nan 8.250 nan 0.000 0.447 25 R N -0.219 120.238 120.500 -0.070 0.000 2.066 25 R HA -0.006 4.335 4.340 0.001 0.000 0.232 25 R C 2.341 178.587 176.300 -0.090 0.000 1.131 25 R CA 1.792 57.848 56.100 -0.072 0.000 0.955 25 R CB -0.365 29.895 30.300 -0.067 0.000 0.851 25 R HN 0.200 nan 8.270 nan 0.000 0.432 26 I N 0.323 120.832 120.570 -0.101 0.000 2.118 26 I HA -0.369 3.801 4.170 0.001 0.000 0.241 26 I C 2.449 178.467 176.117 -0.166 0.000 1.070 26 I CA 2.086 63.309 61.300 -0.129 0.000 1.327 26 I CB -0.656 37.264 38.000 -0.132 0.000 1.034 26 I HN 0.419 nan 8.210 nan 0.000 0.405 27 T N -1.397 113.055 114.554 -0.170 0.000 2.803 27 T HA -0.169 4.182 4.350 0.001 0.000 0.269 27 T C 1.633 176.228 174.700 -0.176 0.000 1.052 27 T CA 1.175 63.150 62.100 -0.209 0.000 1.136 27 T CB -0.439 68.320 68.868 -0.182 0.000 0.864 27 T HN 0.352 nan 8.240 nan 0.000 0.467 28 E N 2.117 122.242 120.200 -0.126 0.000 2.058 28 E HA -0.156 4.195 4.350 0.001 0.000 0.194 28 E C 2.421 178.962 176.600 -0.098 0.000 0.997 28 E CA 1.216 57.558 56.400 -0.097 0.000 0.801 28 E CB -0.371 29.286 29.700 -0.071 0.000 0.746 28 E HN 0.680 nan 8.360 nan 0.000 0.450 29 R N 0.216 120.653 120.500 -0.105 0.000 2.235 29 R HA 0.046 4.386 4.340 0.001 0.000 0.213 29 R C 1.800 178.029 176.300 -0.119 0.000 1.059 29 R CA 0.399 56.444 56.100 -0.091 0.000 0.997 29 R CB 0.011 30.264 30.300 -0.080 0.000 0.884 29 R HN 0.077 nan 8.270 nan 0.000 0.462 30 L N -0.020 121.088 121.223 -0.192 0.000 2.592 30 L HA 0.206 4.547 4.340 0.001 0.000 0.227 30 L C 1.365 178.104 176.870 -0.219 0.000 1.127 30 L CA 1.017 55.690 54.840 -0.279 0.000 0.884 30 L CB -0.646 41.068 42.059 -0.574 0.000 1.065 30 L HN 0.471 nan 8.230 nan 0.000 0.457 31 G N 0.217 108.929 108.800 -0.146 0.000 2.205 31 G HA2 -0.346 3.614 3.960 0.001 0.000 0.269 31 G HA3 -0.346 3.614 3.960 0.001 0.000 0.269 31 G C 0.750 175.579 174.900 -0.119 0.000 0.977 31 G CA 0.677 45.719 45.100 -0.097 0.000 0.652 31 G HN 0.623 nan 8.290 nan 0.000 0.539 32 A N -0.486 122.203 122.820 -0.218 0.000 2.313 32 A HA 0.712 5.033 4.320 0.001 0.000 0.261 32 A C 0.285 177.768 177.584 -0.168 0.000 1.090 32 A CA 0.526 52.428 52.037 -0.224 0.000 0.807 32 A CB 0.562 19.297 19.000 -0.443 0.000 1.055 32 A HN 0.551 nan 8.150 nan 0.000 0.492 33 E N 0.171 120.286 120.200 -0.140 0.000 2.222 33 E HA 0.519 4.870 4.350 0.001 0.000 0.267 33 E C -0.949 175.546 176.600 -0.175 0.000 0.884 33 E CA -0.547 55.775 56.400 -0.131 0.000 0.764 33 E CB 1.160 30.803 29.700 -0.095 0.000 1.169 33 E HN 0.611 nan 8.360 nan 0.000 0.413 34 L N 2.283 123.395 121.223 -0.184 0.000 2.506 34 L HA 0.146 4.487 4.340 0.001 0.000 0.281 34 L C 1.014 177.648 176.870 -0.393 0.000 1.228 34 L CA 0.243 54.929 54.840 -0.257 0.000 0.850 34 L CB 0.265 42.213 42.059 -0.184 0.000 1.110 34 L HN 0.643 nan 8.230 nan 0.000 0.496 35 G N 2.301 110.626 108.800 -0.791 0.000 2.442 35 G HA2 0.185 4.146 3.960 0.001 0.000 0.249 35 G HA3 0.185 4.146 3.960 0.001 0.000 0.249 35 G C -0.394 174.134 174.900 -0.620 0.000 1.263 35 G CA -0.722 43.633 45.100 -1.241 0.000 0.846 35 G HN 0.581 nan 8.290 nan 0.000 0.555 36 K N 0.496 120.748 120.400 -0.248 0.000 2.322 36 K HA 0.394 4.714 4.320 0.001 0.000 0.283 36 K C -0.484 176.176 176.600 0.101 0.000 1.042 36 K CA -0.287 55.972 56.287 -0.047 0.000 0.958 36 K CB 0.941 33.434 32.500 -0.011 0.000 0.984 36 K HN 0.784 nan 8.250 nan 0.000 0.473 37 S N -0.284 115.468 115.700 0.087 0.000 2.546 37 S HA 0.145 4.615 4.470 0.001 0.000 0.303 37 S C -0.416 174.207 174.600 0.038 0.000 1.067 37 S CA -1.066 57.203 58.200 0.114 0.000 0.944 37 S CB -0.076 63.288 63.200 0.274 0.000 1.155 37 S HN 0.591 nan 8.310 nan 0.000 0.449 38 V N 0.782 120.672 119.914 -0.039 0.000 2.614 38 V HA 0.817 4.938 4.120 0.001 0.000 0.291 38 V C -0.035 175.967 176.094 -0.154 0.000 1.049 38 V CA -0.488 61.758 62.300 -0.090 0.000 1.038 38 V CB 1.149 32.875 31.823 -0.162 0.000 0.980 38 V HN 0.842 nan 8.190 nan 0.000 0.481 39 V N 6.320 126.210 119.914 -0.040 0.000 2.250 39 V HA 0.379 4.500 4.120 0.001 0.000 0.268 39 V C -0.097 176.062 176.094 0.109 0.000 1.043 39 V CA -0.488 61.806 62.300 -0.010 0.000 0.814 39 V CB -0.622 31.220 31.823 0.032 0.000 1.072 39 V HN 0.874 nan 8.190 nan 0.000 0.451 40 Y N 1.715 122.031 120.300 0.027 0.000 2.220 40 Y HA 0.354 4.905 4.550 0.001 0.000 0.347 40 Y C 0.908 176.819 175.900 0.019 0.000 1.311 40 Y CA -0.681 57.431 58.100 0.021 0.000 1.593 40 Y CB 0.664 39.136 38.460 0.020 0.000 1.419 40 Y HN 0.352 nan 8.280 nan 0.000 0.614 41 Q N 1.199 121.119 119.800 0.200 0.000 2.269 41 Q HA 0.161 4.502 4.340 0.001 0.000 0.263 41 Q C -1.056 174.984 176.000 0.066 0.000 0.983 41 Q CA -0.560 55.307 55.803 0.107 0.000 0.777 41 Q CB 2.214 30.991 28.738 0.066 0.000 1.273 41 Q HN 0.635 nan 8.270 nan 0.000 0.440 42 E N 0.803 121.043 120.200 0.067 0.000 2.409 42 E HA 0.017 4.368 4.350 0.001 0.000 0.257 42 E C 1.135 177.743 176.600 0.012 0.000 1.150 42 E CA 0.357 56.775 56.400 0.030 0.000 0.942 42 E CB 0.819 30.544 29.700 0.041 0.000 0.979 42 E HN 0.691 nan 8.360 nan 0.000 0.447 43 T N -1.126 113.427 114.554 -0.002 0.000 2.833 43 T HA -0.194 4.157 4.350 0.001 0.000 0.269 43 T C 1.109 175.811 174.700 0.003 0.000 1.054 43 T CA 1.335 63.432 62.100 -0.004 0.000 1.135 43 T CB -0.202 68.660 68.868 -0.011 0.000 0.869 43 T HN 0.409 nan 8.240 nan 0.000 0.466 44 N N 1.785 120.490 118.700 0.008 0.000 2.515 44 N HA 0.210 4.951 4.740 0.001 0.000 0.185 44 N C 1.574 177.092 175.510 0.013 0.000 1.109 44 N CA 0.929 53.985 53.050 0.009 0.000 0.903 44 N CB -0.522 37.971 38.487 0.011 0.000 0.969 44 N HN 0.675 nan 8.380 nan 0.000 0.450 45 G N -0.582 108.228 108.800 0.017 0.000 2.259 45 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 45 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 45 G C -0.332 174.585 174.900 0.028 0.000 1.001 45 G CA -0.052 45.060 45.100 0.021 0.000 0.627 45 G HN 0.447 nan 8.290 nan 0.000 0.501 46 E N 1.641 121.859 120.200 0.030 0.000 2.481 46 E HA 0.336 4.687 4.350 0.001 0.000 0.263 46 E C 0.218 176.849 176.600 0.053 0.000 0.992 46 E CA 0.811 57.232 56.400 0.036 0.000 0.938 46 E CB 0.401 30.122 29.700 0.036 0.000 0.933 46 E HN 0.238 nan 8.360 nan 0.000 0.453 47 T N 3.453 118.037 114.554 0.049 0.000 2.909 47 T HA 0.355 4.706 4.350 0.001 0.000 0.289 47 T C 0.146 174.886 174.700 0.067 0.000 1.005 47 T CA -0.376 61.760 62.100 0.060 0.000 1.084 47 T CB 0.678 69.571 68.868 0.042 0.000 0.975 47 T HN 0.291 nan 8.240 nan 0.000 0.509 48 R N 1.077 121.626 120.500 0.081 0.000 2.673 48 R HA 0.690 5.030 4.340 0.001 0.000 0.281 48 R C -1.672 174.584 176.300 -0.074 0.000 0.991 48 R CA -0.769 55.355 56.100 0.039 0.000 0.896 48 R CB 2.268 32.649 30.300 0.135 0.000 1.201 48 R HN 0.363 nan 8.270 nan 0.000 0.457 49 V N 1.729 121.579 119.914 -0.107 0.000 2.709 49 V HA 0.409 4.530 4.120 0.001 0.000 0.308 49 V C -0.554 175.437 176.094 -0.172 0.000 1.062 49 V CA -0.767 61.450 62.300 -0.139 0.000 0.901 49 V CB 2.175 33.965 31.823 -0.056 0.000 1.003 49 V HN 0.656 nan 8.190 nan 0.000 0.425 50 E N 3.118 123.194 120.200 -0.207 0.000 2.241 50 E HA 0.478 4.828 4.350 0.001 0.000 0.263 50 E C -1.661 174.895 176.600 -0.075 0.000 0.882 50 E CA -0.732 55.574 56.400 -0.157 0.000 0.769 50 E CB 2.160 31.725 29.700 -0.224 0.000 1.185 50 E HN 0.540 nan 8.360 nan 0.000 0.415 51 I N 4.439 124.981 120.570 -0.047 0.000 2.337 51 I HA 0.082 4.253 4.170 0.001 0.000 0.291 51 I C 1.234 177.380 176.117 0.047 0.000 1.046 51 I CA -0.005 61.302 61.300 0.012 0.000 1.324 51 I CB 0.673 38.625 38.000 -0.080 0.000 1.409 51 I HN 0.101 nan 8.210 nan 0.000 0.494 52 K N 6.771 127.232 120.400 0.103 0.000 2.520 52 K HA 0.162 4.483 4.320 0.001 0.000 0.205 52 K C -0.118 176.535 176.600 0.088 0.000 1.035 52 K CA 0.094 56.424 56.287 0.073 0.000 1.188 52 K CB -0.338 32.197 32.500 0.057 0.000 0.894 52 K HN 0.788 nan 8.250 nan 0.000 0.497 53 E N -1.912 118.360 120.200 0.121 0.000 2.407 53 E HA 0.225 4.576 4.350 0.001 0.000 0.279 53 E C -1.252 175.406 176.600 0.097 0.000 1.012 53 E CA -0.753 55.715 56.400 0.113 0.000 0.800 53 E CB 0.934 30.719 29.700 0.143 0.000 1.276 53 E HN -0.175 nan 8.360 nan 0.000 0.452 54 S N 0.274 116.016 115.700 0.070 0.000 2.564 54 S HA 0.205 4.676 4.470 0.001 0.000 0.278 54 S C 0.193 174.825 174.600 0.054 0.000 1.333 54 S CA -0.287 57.938 58.200 0.043 0.000 1.048 54 S CB 1.011 64.229 63.200 0.030 0.000 0.900 54 S HN 0.430 nan 8.310 nan 0.000 0.505 55 V N 4.872 124.795 119.914 0.016 0.000 3.562 55 V HA 0.230 4.351 4.120 0.001 0.000 0.270 55 V C 0.592 176.681 176.094 -0.008 0.000 1.418 55 V CA -0.198 62.105 62.300 0.005 0.000 1.033 55 V CB -0.042 31.745 31.823 -0.061 0.000 0.820 55 V HN 0.746 nan 8.190 nan 0.000 0.441 56 R N 1.737 122.228 120.500 -0.015 0.000 4.082 56 R HA -0.145 4.196 4.340 0.001 0.000 0.210 56 R C 1.447 177.739 176.300 -0.015 0.000 0.488 56 R CA 1.154 57.243 56.100 -0.019 0.000 0.946 56 R CB -1.239 29.054 30.300 -0.012 0.000 0.976 56 R HN 0.720 nan 8.270 nan 0.000 0.301 57 G N 1.936 110.721 108.800 -0.026 0.000 2.179 57 G HA2 -0.307 3.654 3.960 0.001 0.000 0.260 57 G HA3 -0.307 3.654 3.960 0.001 0.000 0.260 57 G C 0.167 175.054 174.900 -0.021 0.000 0.977 57 G CA 0.253 45.338 45.100 -0.025 0.000 0.641 57 G HN 0.587 nan 8.290 nan 0.000 0.533 58 Q N 0.251 120.044 119.800 -0.012 0.000 2.215 58 Q HA 0.419 4.759 4.340 0.001 0.000 0.256 58 Q C -0.957 175.035 176.000 -0.014 0.000 0.972 58 Q CA -0.762 55.045 55.803 0.007 0.000 0.889 58 Q CB 1.077 29.845 28.738 0.050 0.000 1.281 58 Q HN 0.292 nan 8.270 nan 0.000 0.456 59 D N 2.035 122.436 120.400 0.001 0.000 2.313 59 D HA 0.284 4.925 4.640 0.001 0.000 0.239 59 D C -0.331 175.931 176.300 -0.063 0.000 1.142 59 D CA -0.014 53.947 54.000 -0.065 0.000 0.847 59 D CB 0.883 41.643 40.800 -0.066 0.000 1.082 59 D HN 0.234 nan 8.370 nan 0.000 0.480 60 I N 2.051 122.521 120.570 -0.166 0.000 2.441 60 I HA 0.367 4.537 4.170 0.001 0.000 0.295 60 I C -0.216 175.771 176.117 -0.217 0.000 0.994 60 I CA -0.829 60.431 61.300 -0.067 0.000 1.144 60 I CB 0.876 38.827 38.000 -0.081 0.000 1.314 60 I HN 0.116 nan 8.210 nan 0.000 0.445 61 F N 5.525 125.578 119.950 0.172 0.000 2.402 61 F HA 0.515 5.043 4.527 0.001 0.000 0.355 61 F C 0.510 176.398 175.800 0.146 0.000 1.123 61 F CA -0.449 57.632 58.000 0.135 0.000 1.021 61 F CB 1.225 40.301 39.000 0.126 0.000 1.160 61 F HN 0.185 nan 8.300 nan 0.000 0.451 62 I N 4.598 125.307 120.570 0.232 0.000 2.499 62 I HA 0.371 4.541 4.170 0.001 0.000 0.296 62 I C -0.218 176.003 176.117 0.173 0.000 0.992 62 I CA -0.552 60.861 61.300 0.187 0.000 1.297 62 I CB 1.341 39.399 38.000 0.098 0.000 1.410 62 I HN 0.409 nan 8.210 nan 0.000 0.507 63 I N 5.171 125.826 120.570 0.142 0.000 2.433 63 I HA 0.368 4.538 4.170 0.001 0.000 0.292 63 I C -0.581 175.583 176.117 0.079 0.000 1.001 63 I CA -0.715 60.643 61.300 0.097 0.000 1.119 63 I CB 1.603 39.641 38.000 0.063 0.000 1.289 63 I HN 0.437 nan 8.210 nan 0.000 0.438 64 Q N 4.450 124.293 119.800 0.072 0.000 2.285 64 Q HA 0.445 4.786 4.340 0.001 0.000 0.269 64 Q C -0.800 175.234 176.000 0.057 0.000 1.030 64 Q CA -0.541 55.298 55.803 0.060 0.000 0.788 64 Q CB 2.800 31.574 28.738 0.060 0.000 1.266 64 Q HN 0.823 nan 8.270 nan 0.000 0.438 65 T N -0.744 113.837 114.554 0.045 0.000 2.918 65 T HA 0.789 5.140 4.350 0.001 0.000 0.286 65 T C 0.293 175.023 174.700 0.050 0.000 1.026 65 T CA -0.866 61.265 62.100 0.052 0.000 1.031 65 T CB 1.045 69.928 68.868 0.024 0.000 1.046 65 T HN 0.496 nan 8.240 nan 0.000 0.479 66 I N -0.029 120.589 120.570 0.081 0.000 2.354 66 I HA 0.582 4.753 4.170 0.001 0.000 0.286 66 I C -2.825 173.322 176.117 0.050 0.000 1.007 66 I CA -2.435 58.905 61.300 0.067 0.000 1.167 66 I CB 1.680 39.730 38.000 0.083 0.000 1.320 66 I HN 0.372 nan 8.210 nan 0.000 0.458 67 P HA 0.381 nan 4.420 nan 0.000 0.195 67 P C 0.033 177.335 177.300 0.002 0.000 1.887 67 P CA -0.433 62.671 63.100 0.006 0.000 1.161 67 P CB 1.307 33.008 31.700 0.002 0.000 1.759 68 R N 1.421 121.920 120.500 -0.002 0.000 1.354 68 R HA -0.186 4.155 4.340 0.001 0.000 0.055 68 R C -0.007 176.287 176.300 -0.011 0.000 0.949 68 R CA 2.205 58.298 56.100 -0.012 0.000 1.971 68 R CB -2.620 27.674 30.300 -0.010 0.000 0.284 68 R HN 0.388 nan 8.270 nan 0.000 0.723 69 D N 1.539 121.939 120.400 -0.000 0.000 2.545 69 D HA 0.121 4.762 4.640 0.001 0.000 0.227 69 D C 1.212 177.518 176.300 0.010 0.000 1.150 69 D CA 0.761 54.765 54.000 0.006 0.000 1.046 69 D CB 0.436 41.243 40.800 0.012 0.000 1.098 69 D HN 0.231 nan 8.370 nan 0.000 0.502 70 V N 4.422 124.335 119.914 -0.001 0.000 2.379 70 V HA -0.204 3.917 4.120 0.001 0.000 0.245 70 V C 1.766 177.889 176.094 0.049 0.000 1.044 70 V CA 1.307 63.604 62.300 -0.005 0.000 1.036 70 V CB -0.205 31.561 31.823 -0.095 0.000 0.664 70 V HN 0.425 nan 8.190 nan 0.000 0.453 71 N N 0.236 118.982 118.700 0.076 0.000 2.192 71 N HA -0.160 4.580 4.740 0.001 0.000 0.188 71 N C 1.790 177.332 175.510 0.053 0.000 1.013 71 N CA 2.166 55.274 53.050 0.097 0.000 0.863 71 N CB -0.631 37.906 38.487 0.084 0.000 0.990 71 N HN 0.522 nan 8.380 nan 0.000 0.430 72 T N 0.452 115.029 114.554 0.039 0.000 2.894 72 T HA 0.126 4.477 4.350 0.001 0.000 0.258 72 T C 1.949 176.667 174.700 0.029 0.000 1.043 72 T CA 0.864 62.983 62.100 0.031 0.000 1.141 72 T CB -0.213 68.672 68.868 0.028 0.000 0.873 72 T HN 0.307 nan 8.240 nan 0.000 0.449 73 A N 1.537 124.374 122.820 0.028 0.000 1.986 73 A HA -0.105 4.215 4.320 0.001 0.000 0.220 73 A C 2.584 180.181 177.584 0.021 0.000 1.171 73 A CA 1.991 54.042 52.037 0.024 0.000 0.640 73 A CB -1.017 17.994 19.000 0.019 0.000 0.811 73 A HN 0.500 nan 8.150 nan 0.000 0.451 74 V N -3.123 116.805 119.914 0.023 0.000 2.591 74 V HA -0.131 3.990 4.120 0.001 0.000 0.249 74 V C 2.125 178.227 176.094 0.012 0.000 1.053 74 V CA 1.778 64.085 62.300 0.012 0.000 1.068 74 V CB -0.597 31.233 31.823 0.012 0.000 0.689 74 V HN 0.407 nan 8.190 nan 0.000 0.462 75 M N 0.418 120.026 119.600 0.013 0.000 2.098 75 M HA -0.044 4.436 4.480 0.001 0.000 0.262 75 M C 2.254 178.565 176.300 0.018 0.000 1.072 75 M CA 1.950 57.255 55.300 0.008 0.000 1.133 75 M CB -1.316 31.288 32.600 0.007 0.000 1.344 75 M HN 0.475 nan 8.290 nan 0.000 0.414 76 E N 0.505 120.720 120.200 0.024 0.000 2.108 76 E HA -0.270 4.081 4.350 0.001 0.000 0.203 76 E C 1.951 178.570 176.600 0.032 0.000 1.022 76 E CA 1.494 57.911 56.400 0.029 0.000 0.823 76 E CB -0.330 29.390 29.700 0.033 0.000 0.744 76 E HN 0.207 nan 8.360 nan 0.000 0.456 77 L N 0.843 122.087 121.223 0.035 0.000 1.973 77 L HA -0.154 4.187 4.340 0.001 0.000 0.208 77 L C 2.147 179.045 176.870 0.046 0.000 1.073 77 L CA 1.554 56.420 54.840 0.044 0.000 0.746 77 L CB -0.750 41.340 42.059 0.051 0.000 0.891 77 L HN 0.129 nan 8.230 nan 0.000 0.433 78 L N -0.764 120.484 121.223 0.041 0.000 1.990 78 L HA -0.313 4.028 4.340 0.001 0.000 0.213 78 L C 2.585 179.491 176.870 0.059 0.000 1.072 78 L CA 1.941 56.806 54.840 0.042 0.000 0.755 78 L CB -0.584 41.478 42.059 0.005 0.000 0.889 78 L HN 0.301 nan 8.230 nan 0.000 0.432 79 I N -0.890 119.707 120.570 0.044 0.000 2.151 79 I HA -0.397 3.773 4.170 0.001 0.000 0.243 79 I C 2.653 178.814 176.117 0.073 0.000 1.080 79 I CA 1.762 63.105 61.300 0.071 0.000 1.339 79 I CB -0.187 37.838 38.000 0.042 0.000 1.039 79 I HN 0.384 nan 8.210 nan 0.000 0.409 80 M N 0.452 120.072 119.600 0.034 0.000 2.117 80 M HA -0.204 4.277 4.480 0.001 0.000 0.262 80 M C 2.410 178.696 176.300 -0.023 0.000 1.065 80 M CA 2.135 57.431 55.300 -0.007 0.000 1.114 80 M CB -0.121 32.474 32.600 -0.007 0.000 1.361 80 M HN 0.262 nan 8.290 nan 0.000 0.408 81 A N -0.449 122.379 122.820 0.014 0.000 1.865 81 A HA -0.263 4.058 4.320 0.001 0.000 0.217 81 A C 1.967 179.569 177.584 0.030 0.000 1.191 81 A CA 1.847 53.888 52.037 0.006 0.000 0.623 81 A CB -1.465 17.558 19.000 0.038 0.000 0.826 81 A HN 0.710 nan 8.150 nan 0.000 0.444 82 Y N 0.532 120.803 120.300 -0.048 0.000 2.224 82 Y HA -0.102 4.449 4.550 0.001 0.000 0.289 82 Y C 2.678 178.545 175.900 -0.054 0.000 1.146 82 Y CA 1.007 59.082 58.100 -0.042 0.000 1.182 82 Y CB -0.509 37.935 38.460 -0.026 0.000 0.983 82 Y HN 0.316 nan 8.280 nan 0.000 0.524 83 A N -0.425 122.369 122.820 -0.042 0.000 1.930 83 A HA -0.102 4.218 4.320 0.001 0.000 0.217 83 A C 2.245 179.727 177.584 -0.171 0.000 1.175 83 A CA 1.552 53.514 52.037 -0.126 0.000 0.627 83 A CB -0.941 18.015 19.000 -0.074 0.000 0.815 83 A HN 0.509 nan 8.150 nan 0.000 0.443 84 L N -0.838 120.284 121.223 -0.169 0.000 2.156 84 L HA -0.113 4.228 4.340 0.001 0.000 0.208 84 L C 2.521 179.289 176.870 -0.171 0.000 1.095 84 L CA 1.601 56.322 54.840 -0.199 0.000 0.770 84 L CB -0.301 41.617 42.059 -0.236 0.000 0.914 84 L HN 0.465 nan 8.230 nan 0.000 0.439 85 K N 0.072 120.371 120.400 -0.167 0.000 2.026 85 K HA -0.162 4.158 4.320 0.001 0.000 0.208 85 K C 1.939 178.419 176.600 -0.201 0.000 1.048 85 K CA 1.944 58.132 56.287 -0.166 0.000 0.929 85 K CB -0.080 32.330 32.500 -0.150 0.000 0.713 85 K HN 0.164 nan 8.250 nan 0.000 0.439 86 T N 0.500 114.885 114.554 -0.280 0.000 2.788 86 T HA -0.092 4.259 4.350 0.001 0.000 0.268 86 T C 1.825 176.431 174.700 -0.157 0.000 1.044 86 T CA 1.196 63.148 62.100 -0.247 0.000 1.139 86 T CB -0.315 68.379 68.868 -0.290 0.000 0.867 86 T HN 0.385 nan 8.240 nan 0.000 0.454 87 A N 0.147 122.880 122.820 -0.145 0.000 2.239 87 A HA 0.245 4.566 4.320 0.001 0.000 0.209 87 A C 1.393 178.922 177.584 -0.091 0.000 1.171 87 A CA 0.278 52.250 52.037 -0.108 0.000 0.768 87 A CB -1.062 17.869 19.000 -0.114 0.000 0.790 87 A HN 0.667 nan 8.150 nan 0.000 0.478 88 C N -1.906 117.334 119.300 -0.100 0.000 4.674 88 C HA -0.043 4.418 4.460 0.001 0.000 0.304 88 C C 1.084 176.029 174.990 -0.075 0.000 1.240 88 C CA -0.748 58.222 59.018 -0.080 0.000 2.187 88 C CB -3.183 24.521 27.740 -0.060 0.000 1.202 88 C HN 1.172 nan 8.230 nan 0.000 0.756 89 A N 0.381 123.145 122.820 -0.094 0.000 2.488 89 A HA 0.464 4.784 4.320 0.001 0.000 0.249 89 A C 1.352 178.887 177.584 -0.081 0.000 1.083 89 A CA 0.627 52.609 52.037 -0.092 0.000 0.768 89 A CB 0.333 19.260 19.000 -0.121 0.000 1.017 89 A HN 0.717 nan 8.150 nan 0.000 0.496 90 R N 2.294 122.753 120.500 -0.069 0.000 2.064 90 R HA -0.061 4.279 4.340 0.001 0.000 0.228 90 R C -0.082 176.168 176.300 -0.083 0.000 1.144 90 R CA 1.470 57.531 56.100 -0.066 0.000 0.932 90 R CB -0.115 30.150 30.300 -0.057 0.000 0.833 90 R HN 0.892 nan 8.270 nan 0.000 0.429 91 N N 0.193 118.830 118.700 -0.104 0.000 2.314 91 N HA 0.301 5.041 4.740 0.001 0.000 0.294 91 N C -1.279 174.127 175.510 -0.173 0.000 1.029 91 N CA -0.429 52.542 53.050 -0.131 0.000 0.845 91 N CB 2.139 40.543 38.487 -0.139 0.000 1.321 91 N HN 0.091 nan 8.380 nan 0.000 0.481 92 I N 3.496 123.967 120.570 -0.166 0.000 2.354 92 I HA 0.350 4.521 4.170 0.001 0.000 0.286 92 I C -0.764 175.246 176.117 -0.179 0.000 1.007 92 I CA -0.593 60.602 61.300 -0.175 0.000 1.167 92 I CB 0.907 38.822 38.000 -0.141 0.000 1.320 92 I HN 0.299 nan 8.210 nan 0.000 0.458 93 I N 5.582 126.025 120.570 -0.211 0.000 2.362 93 I HA 0.403 4.574 4.170 0.001 0.000 0.289 93 I C 0.766 176.868 176.117 -0.025 0.000 0.994 93 I CA -0.064 61.155 61.300 -0.136 0.000 1.158 93 I CB 1.656 39.535 38.000 -0.202 0.000 1.315 93 I HN 0.550 nan 8.210 nan 0.000 0.451 94 G N 5.917 114.690 108.800 -0.044 0.000 2.327 94 G HA2 0.499 4.460 3.960 0.001 0.000 0.302 94 G HA3 0.499 4.460 3.960 0.001 0.000 0.302 94 G C -0.485 174.450 174.900 0.059 0.000 1.113 94 G CA -0.324 44.798 45.100 0.037 0.000 0.921 94 G HN 0.380 nan 8.290 nan 0.000 0.425 95 V N 4.369 124.350 119.914 0.111 0.000 2.304 95 V HA 0.280 4.401 4.120 0.001 0.000 0.269 95 V C -0.287 175.864 176.094 0.095 0.000 1.036 95 V CA -0.422 61.934 62.300 0.095 0.000 0.840 95 V CB 0.483 32.366 31.823 0.101 0.000 1.036 95 V HN 0.600 nan 8.190 nan 0.000 0.466 96 I N 7.554 128.188 120.570 0.107 0.000 2.555 96 I HA 0.338 4.508 4.170 0.001 0.000 0.275 96 I C -1.787 174.417 176.117 0.146 0.000 1.082 96 I CA -1.598 59.788 61.300 0.143 0.000 1.167 96 I CB 1.540 39.689 38.000 0.248 0.000 1.312 96 I HN 0.340 nan 8.210 nan 0.000 0.493 97 P HA -0.200 nan 4.420 nan 0.000 0.211 97 P C -0.005 177.484 177.300 0.315 0.000 1.179 97 P CA 1.215 64.425 63.100 0.184 0.000 0.910 97 P CB 0.041 31.825 31.700 0.139 0.000 0.785 98 Y N 0.398 120.786 120.300 0.147 0.000 2.452 98 Y HA 0.350 4.901 4.550 0.001 0.000 0.348 98 Y C -0.648 175.260 175.900 0.014 0.000 0.985 98 Y CA -1.920 56.144 58.100 -0.061 0.000 1.214 98 Y CB -0.639 37.775 38.460 -0.076 0.000 1.136 98 Y HN -0.198 nan 8.280 nan 0.000 0.523 99 F N 10.478 130.077 119.950 -0.584 0.000 2.444 99 F HA 0.391 4.919 4.527 0.001 0.000 0.360 99 F C -1.947 173.325 175.800 -0.881 0.000 1.106 99 F CA -2.244 55.461 58.000 -0.491 0.000 1.170 99 F CB 0.532 39.440 39.000 -0.154 0.000 1.113 99 F HN 0.461 nan 8.300 nan 0.000 0.521 100 P HA 0.018 nan 4.420 nan 0.000 0.274 100 P C -0.595 176.477 177.300 -0.380 0.000 1.256 100 P CA 0.214 62.871 63.100 -0.738 0.000 0.795 100 P CB 0.513 31.965 31.700 -0.413 0.000 1.038 101 Y N -1.555 118.604 120.300 -0.236 0.000 4.656 101 Y HA -0.299 4.252 4.550 0.001 0.000 0.221 101 Y C 1.993 177.899 175.900 0.010 0.000 1.045 101 Y CA 1.388 59.433 58.100 -0.092 0.000 1.926 101 Y CB -2.871 35.530 38.460 -0.099 0.000 1.618 101 Y HN 0.421 nan 8.280 nan 0.000 0.615 102 S N -1.232 114.522 115.700 0.090 0.000 2.453 102 S HA -0.146 4.325 4.470 0.001 0.000 0.231 102 S C 1.670 176.358 174.600 0.146 0.000 1.005 102 S CA 1.153 59.483 58.200 0.217 0.000 0.949 102 S CB -0.051 63.270 63.200 0.202 0.000 0.774 102 S HN 0.514 nan 8.310 nan 0.000 0.510 103 K N 1.514 121.921 120.400 0.011 0.000 2.288 103 K HA 0.094 4.415 4.320 0.001 0.000 0.201 103 K C 1.335 177.989 176.600 0.089 0.000 1.048 103 K CA 0.711 56.943 56.287 -0.092 0.000 0.956 103 K CB -0.127 32.292 32.500 -0.134 0.000 0.746 103 K HN 0.521 nan 8.250 nan 0.000 0.461 104 Q N 0.541 120.430 119.800 0.147 0.000 2.639 104 Q HA 0.056 4.397 4.340 0.001 0.000 0.301 104 Q C 0.467 176.593 176.000 0.211 0.000 1.029 104 Q CA 0.180 56.086 55.803 0.172 0.000 0.936 104 Q CB 0.282 29.142 28.738 0.203 0.000 1.354 104 Q HN 0.292 nan 8.270 nan 0.000 0.417 105 S N -1.120 114.741 115.700 0.268 0.000 2.499 105 S HA 0.067 4.538 4.470 0.001 0.000 0.225 105 S C 0.674 175.456 174.600 0.303 0.000 1.050 105 S CA -0.242 58.196 58.200 0.397 0.000 0.928 105 S CB 0.367 63.846 63.200 0.466 0.000 0.803 105 S HN 0.183 nan 8.310 nan 0.000 0.506 106 K N 0.782 121.311 120.400 0.214 0.000 2.120 106 K HA 0.402 4.723 4.320 0.001 0.000 0.245 106 K C -0.454 176.198 176.600 0.086 0.000 1.024 106 K CA -0.360 56.010 56.287 0.138 0.000 0.906 106 K CB 0.398 32.968 32.500 0.117 0.000 1.051 106 K HN 0.251 nan 8.250 nan 0.000 0.491 107 M N 2.006 121.636 119.600 0.050 0.000 2.129 107 M HA 0.159 4.640 4.480 0.001 0.000 0.348 107 M C 0.393 176.713 176.300 0.033 0.000 1.116 107 M CA -0.461 54.855 55.300 0.028 0.000 1.022 107 M CB 0.836 33.438 32.600 0.003 0.000 1.599 107 M HN 0.459 nan 8.290 nan 0.000 0.449 108 R N 3.567 124.088 120.500 0.034 0.000 2.027 108 R HA 0.222 4.563 4.340 0.001 0.000 0.191 108 R C 0.778 177.091 176.300 0.022 0.000 1.221 108 R CA 0.922 57.042 56.100 0.033 0.000 1.133 108 R CB -0.888 29.433 30.300 0.035 0.000 0.770 108 R HN 0.529 nan 8.270 nan 0.000 0.515 109 K N 0.317 120.728 120.400 0.018 0.000 3.844 109 K HA 0.261 4.582 4.320 0.001 0.000 0.187 109 K C 1.731 178.335 176.600 0.006 0.000 1.145 109 K CA 0.023 56.317 56.287 0.012 0.000 1.712 109 K CB -0.214 32.293 32.500 0.012 0.000 2.385 109 K HN -0.019 nan 8.250 nan 0.000 0.570 110 R N 0.703 121.205 120.500 0.003 0.000 2.319 110 R HA 0.111 4.452 4.340 0.001 0.000 0.204 110 R C 0.923 177.220 176.300 -0.005 0.000 0.954 110 R CA 0.175 56.274 56.100 -0.002 0.000 1.066 110 R CB -0.471 29.828 30.300 -0.003 0.000 0.991 110 R HN 0.536 nan 8.270 nan 0.000 0.486 111 G N -0.155 108.645 108.800 -0.000 0.000 2.466 111 G HA2 -0.034 3.927 3.960 0.001 0.000 0.204 111 G HA3 -0.034 3.927 3.960 0.001 0.000 0.204 111 G C -0.341 174.551 174.900 -0.013 0.000 1.600 111 G CA 0.395 45.494 45.100 -0.002 0.000 1.038 111 G HN 0.394 nan 8.290 nan 0.000 0.515 112 S N -2.300 113.392 115.700 -0.013 0.000 2.567 112 S HA 0.418 4.888 4.470 0.001 0.000 0.270 112 S C -0.614 173.966 174.600 -0.033 0.000 1.152 112 S CA -0.807 57.372 58.200 -0.035 0.000 0.835 112 S CB 1.247 64.415 63.200 -0.054 0.000 1.115 112 S HN 0.536 nan 8.310 nan 0.000 0.459 113 I N 3.229 123.755 120.570 -0.073 0.000 2.270 113 I HA 0.074 4.245 4.170 0.001 0.000 0.294 113 I C 1.727 177.781 176.117 -0.105 0.000 1.164 113 I CA -0.368 60.878 61.300 -0.090 0.000 1.680 113 I CB 0.275 38.145 38.000 -0.215 0.000 1.494 113 I HN 0.701 nan 8.210 nan 0.000 0.767 114 V N 1.778 121.666 119.914 -0.043 0.000 3.078 114 V HA -0.210 3.911 4.120 0.001 0.000 0.265 114 V C 2.052 178.107 176.094 -0.064 0.000 1.122 114 V CA 1.521 63.763 62.300 -0.096 0.000 1.141 114 V CB -0.352 31.382 31.823 -0.148 0.000 0.735 114 V HN 0.893 nan 8.190 nan 0.000 0.498 115 C N 0.608 119.954 119.300 0.076 0.000 2.435 115 C HA -0.047 4.414 4.460 0.001 0.000 0.279 115 C C 2.699 177.781 174.990 0.155 0.000 1.321 115 C CA 1.611 60.776 59.018 0.245 0.000 1.752 115 C CB -0.822 27.204 27.740 0.477 0.000 1.959 115 C HN 0.815 nan 8.230 nan 0.000 0.500 116 K N 0.585 120.905 120.400 -0.134 0.000 2.044 116 K HA -0.053 4.268 4.320 0.001 0.000 0.204 116 K C 1.868 178.337 176.600 -0.217 0.000 1.049 116 K CA 1.515 57.600 56.287 -0.337 0.000 0.945 116 K CB -0.847 31.249 32.500 -0.674 0.000 0.724 116 K HN 0.350 nan 8.250 nan 0.000 0.440 117 L N 0.908 122.019 121.223 -0.187 0.000 1.997 117 L HA -0.170 4.170 4.340 0.001 0.000 0.216 117 L C 2.066 178.862 176.870 -0.122 0.000 1.074 117 L CA 1.837 56.586 54.840 -0.153 0.000 0.763 117 L CB -0.998 40.964 42.059 -0.161 0.000 0.890 117 L HN 0.401 nan 8.230 nan 0.000 0.434 118 L N -0.108 121.050 121.223 -0.108 0.000 2.046 118 L HA -0.081 4.259 4.340 0.001 0.000 0.208 118 L C 2.467 179.368 176.870 0.051 0.000 1.077 118 L CA 2.085 56.895 54.840 -0.050 0.000 0.747 118 L CB -1.135 40.885 42.059 -0.065 0.000 0.896 118 L HN 0.340 nan 8.230 nan 0.000 0.432 119 A N -2.033 120.765 122.820 -0.037 0.000 2.067 119 A HA -0.113 4.208 4.320 0.001 0.000 0.219 119 A C 2.360 179.854 177.584 -0.150 0.000 1.158 119 A CA 1.657 53.525 52.037 -0.282 0.000 0.661 119 A CB -0.590 17.756 19.000 -1.090 0.000 0.801 119 A HN 0.519 nan 8.150 nan 0.000 0.452 120 S N -0.535 115.105 115.700 -0.101 0.000 2.362 120 S HA -0.037 4.434 4.470 0.001 0.000 0.221 120 S C 2.009 176.630 174.600 0.035 0.000 1.032 120 S CA 1.455 59.631 58.200 -0.040 0.000 0.973 120 S CB -0.316 62.842 63.200 -0.070 0.000 0.849 120 S HN 0.602 nan 8.310 nan 0.000 0.465 121 M N 0.697 120.308 119.600 0.018 0.000 2.132 121 M HA -0.047 4.434 4.480 0.001 0.000 0.263 121 M C 1.749 178.099 176.300 0.084 0.000 1.065 121 M CA 0.985 56.297 55.300 0.019 0.000 1.122 121 M CB -0.548 32.037 32.600 -0.025 0.000 1.365 121 M HN 0.204 nan 8.290 nan 0.000 0.411 122 L N 0.627 121.945 121.223 0.158 0.000 2.081 122 L HA -0.191 4.150 4.340 0.001 0.000 0.212 122 L C 2.755 179.796 176.870 0.285 0.000 1.080 122 L CA 2.193 57.187 54.840 0.256 0.000 0.754 122 L CB -1.503 40.822 42.059 0.442 0.000 0.893 122 L HN 0.278 nan 8.230 nan 0.000 0.433 123 A N -1.646 121.396 122.820 0.370 0.000 1.897 123 A HA -0.126 4.195 4.320 0.001 0.000 0.215 123 A C 2.319 180.014 177.584 0.184 0.000 1.181 123 A CA 0.959 53.216 52.037 0.368 0.000 0.620 123 A CB -0.287 18.985 19.000 0.453 0.000 0.821 123 A HN 0.183 nan 8.150 nan 0.000 0.443 124 K N 0.171 120.651 120.400 0.133 0.000 2.044 124 K HA -0.140 4.181 4.320 0.001 0.000 0.210 124 K C 2.077 178.745 176.600 0.112 0.000 1.049 124 K CA 1.470 57.808 56.287 0.086 0.000 0.927 124 K CB -0.780 31.734 32.500 0.024 0.000 0.713 124 K HN 0.443 nan 8.250 nan 0.000 0.443 125 A N 0.182 123.062 122.820 0.100 0.000 2.225 125 A HA 0.053 4.374 4.320 0.001 0.000 0.215 125 A C 0.940 178.640 177.584 0.194 0.000 1.164 125 A CA 1.307 53.447 52.037 0.171 0.000 0.710 125 A CB -0.501 18.560 19.000 0.102 0.000 0.780 125 A HN 0.431 nan 8.150 nan 0.000 0.473 126 G N -1.585 107.287 108.800 0.119 0.000 2.756 126 G HA2 -0.036 3.925 3.960 0.001 0.000 0.272 126 G HA3 -0.036 3.925 3.960 0.001 0.000 0.272 126 G C -0.614 174.260 174.900 -0.043 0.000 1.128 126 G CA -0.005 45.122 45.100 0.044 0.000 1.145 126 G HN 0.578 nan 8.290 nan 0.000 0.545 127 L N 0.937 122.089 121.223 -0.118 0.000 2.305 127 L HA 0.659 5.000 4.340 0.001 0.000 0.284 127 L C 1.628 178.141 176.870 -0.595 0.000 1.013 127 L CA 0.372 55.021 54.840 -0.319 0.000 0.819 127 L CB 1.564 43.430 42.059 -0.322 0.000 1.227 127 L HN 0.292 nan 8.230 nan 0.000 0.417 128 T N 2.361 116.677 114.554 -0.397 0.000 2.737 128 T HA -0.046 4.305 4.350 0.001 0.000 0.265 128 T C -0.073 174.412 174.700 -0.359 0.000 1.038 128 T CA 1.756 63.683 62.100 -0.287 0.000 1.144 128 T CB -0.200 68.589 68.868 -0.131 0.000 0.866 128 T HN 0.822 nan 8.240 nan 0.000 0.434 129 H N -1.532 117.198 119.070 -0.566 0.000 3.005 129 H HA 0.489 5.046 4.556 0.001 0.000 0.311 129 H C -1.608 173.663 175.328 -0.096 0.000 1.366 129 H CA -1.433 54.448 56.048 -0.278 0.000 1.210 129 H CB 0.493 30.284 29.762 0.048 0.000 1.894 129 H HN 0.134 nan 8.280 nan 0.000 0.520 130 I N 0.755 121.174 120.570 -0.252 0.000 2.530 130 I HA 0.580 4.751 4.170 0.001 0.000 0.297 130 I C -1.160 174.718 176.117 -0.398 0.000 1.011 130 I CA -0.921 60.199 61.300 -0.301 0.000 1.107 130 I CB 1.605 39.560 38.000 -0.074 0.000 1.285 130 I HN 0.607 nan 8.210 nan 0.000 0.436 131 I N 4.743 125.167 120.570 -0.242 0.000 2.385 131 I HA 0.583 4.753 4.170 0.001 0.000 0.294 131 I C 0.266 176.354 176.117 -0.048 0.000 0.988 131 I CA -0.268 60.973 61.300 -0.098 0.000 1.265 131 I CB 1.734 39.733 38.000 -0.002 0.000 1.388 131 I HN 0.835 nan 8.210 nan 0.000 0.480 132 T N 6.057 120.590 114.554 -0.034 0.000 2.762 132 T HA 0.588 4.939 4.350 0.001 0.000 0.301 132 T C -1.359 173.365 174.700 0.040 0.000 1.299 132 T CA -0.674 61.434 62.100 0.014 0.000 1.005 132 T CB 1.662 70.512 68.868 -0.030 0.000 1.377 132 T HN 0.464 nan 8.240 nan 0.000 0.504 133 M N 2.153 121.829 119.600 0.128 0.000 2.393 133 M HA 0.358 4.839 4.480 0.001 0.000 0.316 133 M C -0.850 175.613 176.300 0.272 0.000 1.087 133 M CA -0.471 54.911 55.300 0.136 0.000 0.937 133 M CB 1.768 34.417 32.600 0.082 0.000 1.668 133 M HN 0.752 nan 8.290 nan 0.000 0.438 134 D N 2.869 123.371 120.400 0.170 0.000 2.802 134 D HA -0.171 4.470 4.640 0.001 0.000 0.229 134 D C -0.466 176.026 176.300 0.320 0.000 1.203 134 D CA 0.768 54.897 54.000 0.215 0.000 0.712 134 D CB -0.942 39.958 40.800 0.166 0.000 0.973 134 D HN 0.563 nan 8.370 nan 0.000 0.407 135 L N 0.460 121.803 121.223 0.200 0.000 2.605 135 L HA -0.175 4.166 4.340 0.001 0.000 0.296 135 L C 2.299 179.295 176.870 0.210 0.000 1.255 135 L CA 0.133 55.071 54.840 0.163 0.000 0.879 135 L CB 0.271 42.356 42.059 0.043 0.000 1.124 135 L HN 0.318 nan 8.230 nan 0.000 0.507 136 H N 1.852 121.002 119.070 0.134 0.000 2.353 136 H HA -0.100 4.456 4.556 0.001 0.000 0.298 136 H C 0.030 175.411 175.328 0.089 0.000 1.103 136 H CA 1.656 57.785 56.048 0.135 0.000 1.293 136 H CB 0.365 30.214 29.762 0.144 0.000 1.372 136 H HN 0.461 nan 8.280 nan 0.000 0.501 137 Q N -0.542 119.260 119.800 0.003 0.000 2.315 137 Q HA 0.195 4.536 4.340 0.001 0.000 0.273 137 Q C 0.448 176.414 176.000 -0.058 0.000 1.053 137 Q CA -0.543 55.209 55.803 -0.084 0.000 0.817 137 Q CB 1.976 30.660 28.738 -0.090 0.000 1.326 137 Q HN 0.294 nan 8.270 nan 0.000 0.423 138 K N 0.969 121.344 120.400 -0.040 0.000 2.155 138 K HA -0.124 4.197 4.320 0.001 0.000 0.203 138 K C 1.325 177.882 176.600 -0.071 0.000 1.052 138 K CA 1.183 57.453 56.287 -0.027 0.000 0.948 138 K CB 0.388 32.892 32.500 0.007 0.000 0.728 138 K HN 0.545 nan 8.250 nan 0.000 0.448 139 E N 1.471 121.623 120.200 -0.080 0.000 2.171 139 E HA -0.223 4.128 4.350 0.001 0.000 0.197 139 E C 1.949 178.383 176.600 -0.277 0.000 0.997 139 E CA 1.148 57.488 56.400 -0.100 0.000 0.810 139 E CB -0.588 29.092 29.700 -0.034 0.000 0.738 139 E HN 0.410 nan 8.360 nan 0.000 0.467 140 I N 1.598 121.891 120.570 -0.462 0.000 2.335 140 I HA -0.310 3.861 4.170 0.001 0.000 0.251 140 I C 2.895 178.611 176.117 -0.669 0.000 1.129 140 I CA 1.369 61.992 61.300 -1.128 0.000 1.402 140 I CB -0.469 37.121 38.000 -0.683 0.000 1.069 140 I HN 0.133 nan 8.210 nan 0.000 0.424 141 Q N 1.217 120.867 119.800 -0.249 0.000 2.268 141 Q HA -0.217 4.124 4.340 0.001 0.000 0.210 141 Q C 2.203 178.222 176.000 0.031 0.000 0.988 141 Q CA 1.814 57.572 55.803 -0.075 0.000 0.883 141 Q CB -0.296 28.392 28.738 -0.084 0.000 0.911 141 Q HN 0.603 nan 8.270 nan 0.000 0.430 142 G N -0.305 108.481 108.800 -0.023 0.000 2.448 142 G HA2 -0.219 3.741 3.960 0.001 0.000 0.219 142 G HA3 -0.219 3.741 3.960 0.001 0.000 0.219 142 G C 0.820 175.835 174.900 0.192 0.000 1.127 142 G CA 0.449 45.596 45.100 0.077 0.000 0.766 142 G HN 0.357 nan 8.290 nan 0.000 0.552 143 F N 0.397 120.336 119.950 -0.019 0.000 2.333 143 F HA 0.240 4.767 4.527 0.001 0.000 0.300 143 F C 0.682 176.239 175.800 -0.405 0.000 1.083 143 F CA -0.872 56.990 58.000 -0.229 0.000 1.395 143 F CB -0.950 37.831 39.000 -0.365 0.000 1.056 143 F HN -0.055 nan 8.300 nan 0.000 0.529 144 F N 0.286 120.155 119.950 -0.135 0.000 2.411 144 F HA 0.210 4.738 4.527 0.002 0.000 0.350 144 F C 1.480 177.029 175.800 -0.419 0.000 1.114 144 F CA -0.769 56.953 58.000 -0.464 0.000 1.135 144 F CB 0.897 39.489 39.000 -0.680 0.000 1.120 144 F HN -0.222 nan 8.300 nan 0.000 0.495 145 S N 2.450 117.963 115.700 -0.312 0.000 2.701 145 S HA 0.205 4.676 4.470 0.001 0.000 0.220 145 S C -0.260 174.362 174.600 0.036 0.000 0.954 145 S CA -0.229 57.917 58.200 -0.091 0.000 0.936 145 S CB -1.177 62.017 63.200 -0.009 0.000 0.777 145 S HN 0.444 nan 8.310 nan 0.000 0.518 146 F N -2.187 117.869 119.950 0.177 0.000 2.664 146 F HA 0.865 5.393 4.527 0.001 0.000 0.317 146 F C -3.399 172.486 175.800 0.143 0.000 1.108 146 F CA -3.428 54.658 58.000 0.143 0.000 0.957 146 F CB -0.320 38.771 39.000 0.153 0.000 1.365 146 F HN -0.292 nan 8.300 nan 0.000 0.475 147 P HA 0.332 nan 4.420 nan 0.000 0.268 147 P C -1.014 176.527 177.300 0.403 0.000 1.208 147 P CA -0.141 63.155 63.100 0.327 0.000 0.777 147 P CB 1.002 32.832 31.700 0.217 0.000 0.875 148 V N 1.744 121.780 119.914 0.203 0.000 2.962 148 V HA 0.386 4.507 4.120 0.001 0.000 0.313 148 V C -0.747 175.427 176.094 0.132 0.000 1.099 148 V CA -0.541 61.786 62.300 0.045 0.000 0.971 148 V CB 2.529 34.230 31.823 -0.203 0.000 1.028 148 V HN 0.456 nan 8.190 nan 0.000 0.430 149 D N 2.647 123.113 120.400 0.110 0.000 2.471 149 D HA 0.224 4.865 4.640 0.001 0.000 0.245 149 D C -0.879 175.514 176.300 0.154 0.000 1.116 149 D CA -0.265 53.901 54.000 0.276 0.000 0.853 149 D CB 1.894 42.881 40.800 0.312 0.000 1.123 149 D HN 0.547 nan 8.370 nan 0.000 0.540 150 N N 3.859 122.700 118.700 0.236 0.000 2.949 150 N HA 0.156 4.897 4.740 0.001 0.000 0.243 150 N C -0.594 174.919 175.510 0.005 0.000 1.113 150 N CA -0.276 52.831 53.050 0.094 0.000 0.980 150 N CB 0.149 38.688 38.487 0.087 0.000 1.256 150 N HN 0.320 nan 8.380 nan 0.000 0.508 151 L N 1.531 122.687 121.223 -0.112 0.000 2.436 151 L HA 0.402 4.743 4.340 0.001 0.000 0.265 151 L C 1.191 177.987 176.870 -0.123 0.000 1.168 151 L CA -0.595 54.088 54.840 -0.261 0.000 0.815 151 L CB 0.580 42.514 42.059 -0.209 0.000 1.109 151 L HN 0.235 nan 8.230 nan 0.000 0.462 152 R N 0.820 121.237 120.500 -0.139 0.000 2.540 152 R HA 0.469 4.810 4.340 0.001 0.000 0.287 152 R C 0.250 176.546 176.300 -0.007 0.000 0.980 152 R CA -0.269 55.809 56.100 -0.036 0.000 0.966 152 R CB 1.816 32.102 30.300 -0.022 0.000 1.106 152 R HN 0.798 nan 8.270 nan 0.000 0.480 153 A N 1.198 124.033 122.820 0.025 0.000 2.303 153 A HA 0.025 4.346 4.320 0.001 0.000 0.217 153 A C 1.626 179.284 177.584 0.122 0.000 1.205 153 A CA 0.232 52.295 52.037 0.044 0.000 0.875 153 A CB 0.110 19.098 19.000 -0.020 0.000 0.910 153 A HN 0.724 nan 8.150 nan 0.000 0.501 154 S N 1.837 117.587 115.700 0.085 0.000 2.380 154 S HA -0.176 4.295 4.470 0.001 0.000 0.229 154 S C -0.367 174.206 174.600 -0.045 0.000 1.050 154 S CA 1.989 60.163 58.200 -0.043 0.000 1.100 154 S CB -1.748 61.340 63.200 -0.187 0.000 0.984 154 S HN 0.436 nan 8.310 nan 0.000 0.434 155 P HA -0.153 nan 4.420 nan 0.000 0.217 155 P C 1.090 178.351 177.300 -0.065 0.000 1.158 155 P CA 1.368 64.437 63.100 -0.052 0.000 0.887 155 P CB -0.174 31.515 31.700 -0.018 0.000 0.792 156 F N -1.562 118.362 119.950 -0.044 0.000 2.098 156 F HA -0.059 4.469 4.527 0.001 0.000 0.294 156 F C 2.474 178.286 175.800 0.019 0.000 1.107 156 F CA 1.068 59.060 58.000 -0.014 0.000 1.234 156 F CB -1.429 37.562 39.000 -0.015 0.000 1.002 156 F HN -0.229 nan 8.300 nan 0.000 0.472 157 L N -0.714 120.648 121.223 0.230 0.000 2.043 157 L HA -0.262 4.078 4.340 0.001 0.000 0.212 157 L C 2.410 179.383 176.870 0.170 0.000 1.075 157 L CA 0.805 55.766 54.840 0.202 0.000 0.752 157 L CB -0.721 41.488 42.059 0.250 0.000 0.891 157 L HN 0.157 nan 8.230 nan 0.000 0.432 158 L N -0.665 120.566 121.223 0.012 0.000 2.012 158 L HA -0.238 4.103 4.340 0.001 0.000 0.210 158 L C 2.695 179.502 176.870 -0.104 0.000 1.073 158 L CA 1.654 56.428 54.840 -0.109 0.000 0.748 158 L CB -0.909 41.004 42.059 -0.244 0.000 0.891 158 L HN 0.281 nan 8.230 nan 0.000 0.431 159 Q N -1.330 118.423 119.800 -0.078 0.000 2.061 159 Q HA -0.288 4.052 4.340 0.001 0.000 0.204 159 Q C 2.309 178.274 176.000 -0.060 0.000 0.984 159 Q CA 1.951 57.694 55.803 -0.100 0.000 0.846 159 Q CB -0.574 28.097 28.738 -0.112 0.000 0.902 159 Q HN 0.597 nan 8.270 nan 0.000 0.421 160 Y N 0.715 120.976 120.300 -0.064 0.000 2.256 160 Y HA -0.227 4.324 4.550 0.001 0.000 0.288 160 Y C 1.983 177.836 175.900 -0.078 0.000 1.155 160 Y CA 1.106 59.186 58.100 -0.032 0.000 1.203 160 Y CB -0.138 38.341 38.460 0.031 0.000 0.980 160 Y HN 0.069 nan 8.280 nan 0.000 0.530 161 I N 0.490 121.008 120.570 -0.087 0.000 2.099 161 I HA -0.342 3.829 4.170 0.001 0.000 0.239 161 I C 1.735 177.554 176.117 -0.497 0.000 1.066 161 I CA 1.788 62.935 61.300 -0.255 0.000 1.324 161 I CB -1.492 36.380 38.000 -0.214 0.000 1.037 161 I HN 0.387 nan 8.210 nan 0.000 0.401 162 Q N 0.111 119.548 119.800 -0.605 0.000 2.329 162 Q HA -0.067 4.274 4.340 0.001 0.000 0.208 162 Q C 1.663 177.483 176.000 -0.300 0.000 0.934 162 Q CA 0.110 55.491 55.803 -0.703 0.000 0.951 162 Q CB 0.300 28.635 28.738 -0.673 0.000 1.017 162 Q HN 0.495 nan 8.270 nan 0.000 0.490 163 E N 1.141 121.164 120.200 -0.294 0.000 2.176 163 E HA -0.013 4.338 4.350 0.001 0.000 0.194 163 E C 0.348 176.822 176.600 -0.210 0.000 0.947 163 E CA 0.741 57.015 56.400 -0.209 0.000 0.960 163 E CB 0.754 30.344 29.700 -0.184 0.000 1.002 163 E HN 0.057 nan 8.360 nan 0.000 0.479 164 E N 0.810 120.782 120.200 -0.380 0.000 4.017 164 E HA 0.303 4.654 4.350 0.001 0.000 0.205 164 E C -0.722 175.697 176.600 -0.302 0.000 1.054 164 E CA -0.151 56.089 56.400 -0.267 0.000 1.398 164 E CB 0.665 30.267 29.700 -0.164 0.000 1.164 164 E HN 0.279 nan 8.360 nan 0.000 0.445 165 I N 2.614 122.999 120.570 -0.309 0.000 2.306 165 I HA 0.230 4.401 4.170 0.001 0.000 0.288 165 I C -2.240 173.846 176.117 -0.053 0.000 1.036 165 I CA -2.029 59.133 61.300 -0.229 0.000 1.221 165 I CB 1.096 38.827 38.000 -0.448 0.000 1.385 165 I HN -0.249 nan 8.210 nan 0.000 0.472 166 P HA 0.026 nan 4.420 nan 0.000 0.263 166 P C -0.324 177.006 177.300 0.050 0.000 1.195 166 P CA 0.164 63.297 63.100 0.054 0.000 0.762 166 P CB 0.191 31.944 31.700 0.087 0.000 0.799 167 N N 1.612 120.331 118.700 0.032 0.000 2.738 167 N HA -0.239 4.502 4.740 0.001 0.000 0.249 167 N C 0.824 176.279 175.510 -0.090 0.000 1.047 167 N CA 0.812 53.835 53.050 -0.046 0.000 0.707 167 N CB -1.677 36.819 38.487 0.015 0.000 0.937 167 N HN 0.636 nan 8.380 nan 0.000 0.545 168 Y N 0.865 121.115 120.300 -0.083 0.000 2.193 168 Y HA -0.199 4.351 4.550 0.001 0.000 0.285 168 Y C 2.179 178.041 175.900 -0.064 0.000 1.166 168 Y CA 1.603 59.633 58.100 -0.115 0.000 1.181 168 Y CB -0.381 37.999 38.460 -0.132 0.000 0.976 168 Y HN 0.176 nan 8.280 nan 0.000 0.520 169 R N 1.037 121.111 120.500 -0.711 0.000 2.170 169 R HA -0.237 4.104 4.340 0.001 0.000 0.242 169 R C 1.451 177.656 176.300 -0.159 0.000 1.145 169 R CA 1.645 57.485 56.100 -0.433 0.000 0.984 169 R CB -1.400 28.589 30.300 -0.518 0.000 0.869 169 R HN 0.602 nan 8.270 nan 0.000 0.455 170 N N 1.152 119.785 118.700 -0.112 0.000 2.515 170 N HA -0.000 4.740 4.740 0.001 0.000 0.185 170 N C -0.007 175.507 175.510 0.006 0.000 1.109 170 N CA 0.250 53.290 53.050 -0.016 0.000 0.903 170 N CB 0.247 38.762 38.487 0.046 0.000 0.969 170 N HN 0.263 nan 8.380 nan 0.000 0.450 171 A N 0.673 123.484 122.820 -0.015 0.000 2.313 171 A HA 0.385 4.706 4.320 0.001 0.000 0.261 171 A C -0.271 177.321 177.584 0.013 0.000 1.090 171 A CA -0.273 51.754 52.037 -0.016 0.000 0.807 171 A CB 1.235 20.219 19.000 -0.025 0.000 1.055 171 A HN 0.046 nan 8.150 nan 0.000 0.492 172 V N 2.620 122.542 119.914 0.012 0.000 2.525 172 V HA 0.490 4.611 4.120 0.001 0.000 0.299 172 V C -0.864 175.251 176.094 0.034 0.000 1.034 172 V CA -0.678 61.639 62.300 0.028 0.000 0.863 172 V CB 1.078 32.917 31.823 0.026 0.000 0.999 172 V HN 0.722 nan 8.190 nan 0.000 0.423 173 I N 7.160 127.759 120.570 0.049 0.000 2.618 173 I HA 0.252 4.423 4.170 0.001 0.000 0.284 173 I C 0.211 176.346 176.117 0.029 0.000 1.146 173 I CA 0.960 62.289 61.300 0.048 0.000 1.425 173 I CB 1.224 39.270 38.000 0.078 0.000 1.383 173 I HN 0.425 nan 8.210 nan 0.000 0.562 174 V N 5.911 125.835 119.914 0.017 0.000 2.769 174 V HA 0.806 4.927 4.120 0.001 0.000 0.312 174 V C -0.069 176.018 176.094 -0.011 0.000 1.061 174 V CA -0.951 61.354 62.300 0.009 0.000 0.931 174 V CB 1.804 33.636 31.823 0.016 0.000 1.010 174 V HN 0.796 nan 8.190 nan 0.000 0.433 175 A N 2.312 125.123 122.820 -0.015 0.000 2.273 175 A HA 0.477 4.797 4.320 0.001 0.000 0.315 175 A C 0.967 178.520 177.584 -0.052 0.000 1.256 175 A CA -0.513 51.503 52.037 -0.035 0.000 0.851 175 A CB 0.759 19.744 19.000 -0.025 0.000 1.172 175 A HN 0.922 nan 8.150 nan 0.000 0.508 176 K N 1.532 121.867 120.400 -0.107 0.000 2.173 176 K HA -0.154 4.166 4.320 0.001 0.000 0.207 176 K C 0.668 177.197 176.600 -0.118 0.000 1.046 176 K CA 1.908 58.086 56.287 -0.182 0.000 0.929 176 K CB -0.078 32.173 32.500 -0.416 0.000 0.720 176 K HN 0.943 nan 8.250 nan 0.000 0.453 177 S N -3.036 112.617 115.700 -0.078 0.000 2.615 177 S HA 0.293 4.763 4.470 0.001 0.000 0.269 177 S C -2.597 171.991 174.600 -0.021 0.000 1.161 177 S CA -1.324 56.858 58.200 -0.030 0.000 0.817 177 S CB 1.853 65.033 63.200 -0.033 0.000 1.131 177 S HN -0.218 nan 8.310 nan 0.000 0.467 178 P HA -0.158 nan 4.420 nan 0.000 0.216 178 P C 1.054 178.339 177.300 -0.025 0.000 1.157 178 P CA 2.041 65.121 63.100 -0.034 0.000 0.880 178 P CB -0.214 31.453 31.700 -0.055 0.000 0.791 179 D N -0.734 119.657 120.400 -0.016 0.000 2.203 179 D HA -0.191 4.450 4.640 0.001 0.000 0.199 179 D C 1.535 177.823 176.300 -0.021 0.000 0.997 179 D CA 1.447 55.439 54.000 -0.014 0.000 0.863 179 D CB -0.510 40.295 40.800 0.008 0.000 0.928 179 D HN 0.087 nan 8.370 nan 0.000 0.458 180 A N -0.619 122.189 122.820 -0.019 0.000 2.275 180 A HA 0.501 4.822 4.320 0.001 0.000 0.212 180 A C 2.099 179.671 177.584 -0.020 0.000 1.201 180 A CA 0.814 52.839 52.037 -0.020 0.000 0.843 180 A CB -0.349 18.631 19.000 -0.032 0.000 0.873 180 A HN 0.293 nan 8.150 nan 0.000 0.492 181 A N 0.939 123.749 122.820 -0.017 0.000 1.940 181 A HA -0.200 4.120 4.320 0.001 0.000 0.219 181 A C 2.073 179.659 177.584 0.002 0.000 1.176 181 A CA 1.963 53.993 52.037 -0.010 0.000 0.631 181 A CB -0.323 18.669 19.000 -0.013 0.000 0.814 181 A HN 0.549 nan 8.150 nan 0.000 0.446 182 K N -0.684 119.718 120.400 0.004 0.000 2.031 182 K HA -0.062 4.259 4.320 0.001 0.000 0.205 182 K C 2.285 178.910 176.600 0.041 0.000 1.049 182 K CA 1.264 57.563 56.287 0.020 0.000 0.939 182 K CB -0.216 32.291 32.500 0.012 0.000 0.717 182 K HN 0.385 nan 8.250 nan 0.000 0.438 183 R N 0.709 121.226 120.500 0.028 0.000 2.103 183 R HA -0.137 4.203 4.340 0.001 0.000 0.242 183 R C 2.426 178.741 176.300 0.025 0.000 1.142 183 R CA 1.477 57.601 56.100 0.041 0.000 0.960 183 R CB -0.507 29.793 30.300 0.000 0.000 0.858 183 R HN 0.210 nan 8.270 nan 0.000 0.439 184 A N 1.040 123.847 122.820 -0.021 0.000 1.898 184 A HA -0.188 4.133 4.320 0.001 0.000 0.216 184 A C 2.171 179.803 177.584 0.079 0.000 1.181 184 A CA 0.989 53.009 52.037 -0.029 0.000 0.620 184 A CB -0.450 18.532 19.000 -0.030 0.000 0.819 184 A HN 0.217 nan 8.150 nan 0.000 0.442 185 Q N 0.367 120.210 119.800 0.072 0.000 2.112 185 Q HA -0.209 4.132 4.340 0.001 0.000 0.206 185 Q C 2.279 178.351 176.000 0.119 0.000 0.987 185 Q CA 2.199 58.050 55.803 0.080 0.000 0.858 185 Q CB -0.477 28.295 28.738 0.055 0.000 0.905 185 Q HN 0.590 nan 8.270 nan 0.000 0.420 186 S N -0.918 114.883 115.700 0.168 0.000 2.423 186 S HA -0.110 4.361 4.470 0.001 0.000 0.231 186 S C 1.627 176.344 174.600 0.195 0.000 1.014 186 S CA 0.710 59.014 58.200 0.174 0.000 0.965 186 S CB -0.159 63.160 63.200 0.198 0.000 0.785 186 S HN 0.451 nan 8.310 nan 0.000 0.495 187 Y N 1.459 121.775 120.300 0.027 0.000 2.269 187 Y HA 0.314 4.865 4.550 0.002 0.000 0.294 187 Y C 2.738 178.654 175.900 0.027 0.000 1.120 187 Y CA 0.225 58.341 58.100 0.026 0.000 1.159 187 Y CB -1.200 37.279 38.460 0.031 0.000 1.024 187 Y HN 0.319 nan 8.280 nan 0.000 0.532 188 A N 0.170 123.107 122.820 0.195 0.000 1.873 188 A HA -0.256 4.065 4.320 0.001 0.000 0.218 188 A C 2.272 179.903 177.584 0.078 0.000 1.193 188 A CA 2.020 54.125 52.037 0.114 0.000 0.629 188 A CB -0.782 18.271 19.000 0.088 0.000 0.826 188 A HN 0.433 nan 8.150 nan 0.000 0.447 189 E N -0.082 120.160 120.200 0.070 0.000 2.097 189 E HA -0.236 4.115 4.350 0.001 0.000 0.196 189 E C 2.258 178.873 176.600 0.026 0.000 1.000 189 E CA 1.570 57.996 56.400 0.043 0.000 0.804 189 E CB -0.150 29.575 29.700 0.040 0.000 0.740 189 E HN 0.646 nan 8.360 nan 0.000 0.454 190 R N -0.448 120.059 120.500 0.012 0.000 2.100 190 R HA 0.083 4.423 4.340 0.001 0.000 0.220 190 R C 2.466 178.759 176.300 -0.012 0.000 1.091 190 R CA 0.586 56.672 56.100 -0.024 0.000 0.986 190 R CB 0.006 30.255 30.300 -0.086 0.000 0.888 190 R HN 0.183 nan 8.270 nan 0.000 0.444 191 L N 0.174 121.406 121.223 0.016 0.000 2.558 191 L HA 0.148 4.488 4.340 0.001 0.000 0.225 191 L C 0.151 177.071 176.870 0.083 0.000 1.128 191 L CA 0.165 55.039 54.840 0.056 0.000 0.868 191 L CB 0.024 42.134 42.059 0.085 0.000 1.006 191 L HN 0.139 nan 8.230 nan 0.000 0.454 192 R N -0.247 120.287 120.500 0.056 0.000 3.531 192 R HA -0.151 4.190 4.340 0.001 0.000 0.280 192 R C -0.623 175.706 176.300 0.049 0.000 1.130 192 R CA 0.355 56.482 56.100 0.046 0.000 0.757 192 R CB -2.392 27.930 30.300 0.037 0.000 1.218 192 R HN 0.290 nan 8.270 nan 0.000 0.454 193 L N -1.219 120.041 121.223 0.061 0.000 2.271 193 L HA 0.682 5.023 4.340 0.001 0.000 0.265 193 L C 1.474 178.373 176.870 0.048 0.000 1.013 193 L CA -0.850 54.024 54.840 0.056 0.000 0.820 193 L CB 1.030 43.136 42.059 0.077 0.000 1.352 193 L HN 0.132 nan 8.230 nan 0.000 0.443 194 G N 0.153 108.977 108.800 0.040 0.000 2.684 194 G HA2 0.419 4.380 3.960 0.001 0.000 0.255 194 G HA3 0.419 4.380 3.960 0.001 0.000 0.255 194 G C -1.224 173.701 174.900 0.041 0.000 1.219 194 G CA -0.109 45.012 45.100 0.036 0.000 0.901 194 G HN 0.399 nan 8.290 nan 0.000 0.548 195 L N -0.038 121.206 121.223 0.035 0.000 2.505 195 L HA 0.768 5.109 4.340 0.001 0.000 0.266 195 L C -0.155 176.732 176.870 0.028 0.000 0.954 195 L CA -0.367 54.494 54.840 0.034 0.000 0.852 195 L CB 1.692 43.772 42.059 0.036 0.000 1.282 195 L HN 0.918 nan 8.230 nan 0.000 0.403 196 A N 3.625 126.460 122.820 0.026 0.000 2.435 196 A HA 0.945 5.266 4.320 0.001 0.000 0.296 196 A C -1.597 176.000 177.584 0.022 0.000 1.147 196 A CA -0.425 51.627 52.037 0.025 0.000 0.775 196 A CB 2.128 21.144 19.000 0.027 0.000 1.340 196 A HN 1.144 nan 8.150 nan 0.000 0.427 197 V N 1.023 120.955 119.914 0.029 0.000 2.808 197 V HA 0.630 4.751 4.120 0.001 0.000 0.308 197 V C -1.326 174.806 176.094 0.063 0.000 1.099 197 V CA -0.568 61.750 62.300 0.029 0.000 0.920 197 V CB 1.612 33.444 31.823 0.015 0.000 1.014 197 V HN 0.782 nan 8.190 nan 0.000 0.425 198 I N 6.350 126.950 120.570 0.051 0.000 2.577 198 I HA 0.758 4.928 4.170 0.001 0.000 0.305 198 I C -0.159 176.046 176.117 0.147 0.000 0.986 198 I CA -0.211 61.128 61.300 0.064 0.000 1.189 198 I CB 1.687 39.688 38.000 0.002 0.000 1.355 198 I HN 1.063 nan 8.210 nan 0.000 0.476 240 P HA 0.153 nan 4.420 nan 0.000 0.236 240 P C 0.662 177.898 177.300 -0.107 0.000 1.172 240 P CA -0.011 63.045 63.100 -0.073 0.000 0.759 240 P CB -0.206 31.447 31.700 -0.077 0.000 0.843 241 I N 1.245 121.742 120.570 -0.122 0.000 3.017 241 I HA -0.238 3.933 4.170 0.001 0.000 0.126 241 I C -0.424 175.612 176.117 -0.135 0.000 0.915 241 I CA 0.998 62.225 61.300 -0.121 0.000 2.774 241 I CB -0.756 37.205 38.000 -0.066 0.000 0.800 241 I HN 0.238 nan 8.210 nan 0.000 0.349 242 T N 4.650 119.083 114.554 -0.202 0.000 2.933 242 T HA 0.733 5.084 4.350 0.001 0.000 0.305 242 T C -0.103 174.544 174.700 -0.089 0.000 1.092 242 T CA -0.435 61.577 62.100 -0.147 0.000 1.008 242 T CB 1.540 70.302 68.868 -0.178 0.000 1.102 242 T HN 1.404 nan 8.240 nan 0.000 0.469 243 V N 0.529 120.427 119.914 -0.028 0.000 2.607 243 V HA 0.808 4.929 4.120 0.001 0.000 0.289 243 V C -0.418 175.700 176.094 0.040 0.000 1.053 243 V CA -0.618 61.691 62.300 0.015 0.000 0.996 243 V CB 1.149 32.981 31.823 0.015 0.000 0.995 243 V HN 0.821 nan 8.190 nan 0.000 0.476 244 V N 5.307 125.263 119.914 0.071 0.000 2.326 244 V HA 0.919 5.040 4.120 0.001 0.000 0.281 244 V C 0.605 176.726 176.094 0.047 0.000 1.015 244 V CA 0.598 62.942 62.300 0.073 0.000 0.823 244 V CB 0.160 32.046 31.823 0.106 0.000 1.009 244 V HN 1.730 nan 8.190 nan 0.000 0.436 245 G N 3.863 112.685 108.800 0.037 0.000 2.348 245 G HA2 0.048 4.009 3.960 0.001 0.000 0.606 245 G HA3 0.048 4.009 3.960 0.001 0.000 0.606 245 G C -1.348 173.568 174.900 0.028 0.000 1.466 245 G CA -1.132 43.986 45.100 0.030 0.000 0.950 245 G HN 0.613 nan 8.290 nan 0.000 0.657 246 D N -0.224 120.192 120.400 0.026 0.000 2.417 246 D HA 0.357 4.998 4.640 0.001 0.000 0.250 246 D C 0.983 177.301 176.300 0.030 0.000 1.166 246 D CA 0.511 54.527 54.000 0.027 0.000 0.881 246 D CB 2.202 43.017 40.800 0.026 0.000 1.164 246 D HN 0.545 nan 8.370 nan 0.000 0.467 247 V N 2.534 122.467 119.914 0.033 0.000 3.371 247 V HA 0.276 4.397 4.120 0.001 0.000 0.246 247 V C 1.111 177.235 176.094 0.049 0.000 1.303 247 V CA 0.690 63.011 62.300 0.036 0.000 1.156 247 V CB 0.019 31.860 31.823 0.031 0.000 0.929 247 V HN 0.682 nan 8.190 nan 0.000 0.459 248 G N 0.143 108.973 108.800 0.050 0.000 2.469 248 G HA2 0.288 4.249 3.960 0.001 0.000 0.229 248 G HA3 0.288 4.249 3.960 0.001 0.000 0.229 248 G C 1.161 176.113 174.900 0.087 0.000 1.222 248 G CA 0.416 45.555 45.100 0.065 0.000 0.861 248 G HN 1.659 nan 8.290 nan 0.000 0.538 249 G N 0.576 109.448 108.800 0.120 0.000 2.187 249 G HA2 -0.289 3.671 3.960 0.001 0.000 0.261 249 G HA3 -0.289 3.671 3.960 0.001 0.000 0.261 249 G C 0.511 175.564 174.900 0.255 0.000 1.000 249 G CA 1.061 46.250 45.100 0.148 0.000 0.718 249 G HN 0.924 nan 8.290 nan 0.000 0.519 250 R N -0.962 119.695 120.500 0.262 0.000 2.771 250 R HA 0.602 4.943 4.340 0.001 0.000 0.274 250 R C 0.116 176.367 176.300 -0.081 0.000 0.987 250 R CA -0.988 55.222 56.100 0.183 0.000 0.908 250 R CB 1.800 32.147 30.300 0.078 0.000 1.213 250 R HN 0.340 nan 8.270 nan 0.000 0.468 251 I N 1.533 121.909 120.570 -0.324 0.000 2.517 251 I HA 0.272 4.443 4.170 0.001 0.000 0.285 251 I C -0.210 175.815 176.117 -0.153 0.000 1.106 251 I CA 0.050 61.067 61.300 -0.471 0.000 1.402 251 I CB 0.653 38.383 38.000 -0.450 0.000 1.399 251 I HN 0.700 nan 8.210 nan 0.000 0.535 252 A N 8.449 131.221 122.820 -0.081 0.000 2.363 252 A HA 0.613 4.934 4.320 0.001 0.000 0.270 252 A C -0.293 177.328 177.584 0.060 0.000 1.121 252 A CA -0.436 51.603 52.037 0.003 0.000 0.800 252 A CB 0.270 19.282 19.000 0.021 0.000 1.052 252 A HN 0.794 nan 8.150 nan 0.000 0.493 253 I N 3.681 124.283 120.570 0.054 0.000 2.439 253 I HA 0.268 4.439 4.170 0.001 0.000 0.283 253 I C -0.661 175.498 176.117 0.070 0.000 1.023 253 I CA -0.150 61.202 61.300 0.087 0.000 1.100 253 I CB 1.340 39.370 38.000 0.049 0.000 1.238 253 I HN 0.499 nan 8.210 nan 0.000 0.445 254 I N 6.511 127.138 120.570 0.096 0.000 2.395 254 I HA 0.326 4.496 4.170 0.001 0.000 0.289 254 I C -0.212 175.934 176.117 0.048 0.000 1.023 254 I CA -0.602 60.742 61.300 0.073 0.000 1.350 254 I CB 1.479 39.551 38.000 0.121 0.000 1.409 254 I HN 0.214 nan 8.210 nan 0.000 0.507 255 V N 5.723 125.614 119.914 -0.037 0.000 2.604 255 V HA 0.542 4.663 4.120 0.001 0.000 0.305 255 V C -0.405 175.644 176.094 -0.076 0.000 1.043 255 V CA -0.398 61.807 62.300 -0.158 0.000 0.888 255 V CB 2.051 33.578 31.823 -0.494 0.000 0.995 255 V HN 0.733 nan 8.190 nan 0.000 0.429 256 D N 1.109 121.501 120.400 -0.013 0.000 2.665 256 D HA 0.198 4.839 4.640 0.001 0.000 0.287 256 D C -0.271 176.087 176.300 0.097 0.000 1.266 256 D CA -0.191 53.860 54.000 0.085 0.000 0.830 256 D CB 2.629 43.581 40.800 0.254 0.000 1.356 256 D HN 0.614 nan 8.370 nan 0.000 0.437 257 D N -0.133 120.367 120.400 0.166 0.000 2.201 257 D HA 0.072 4.712 4.640 0.001 0.000 0.209 257 D C 0.847 177.281 176.300 0.223 0.000 0.961 257 D CA 0.844 54.965 54.000 0.202 0.000 0.861 257 D CB 0.792 41.767 40.800 0.291 0.000 0.997 257 D HN 0.377 nan 8.370 nan 0.000 0.486 258 I N 0.288 121.000 120.570 0.236 0.000 2.689 258 I HA 0.363 4.534 4.170 0.001 0.000 0.299 258 I C -0.605 175.580 176.117 0.113 0.000 1.059 258 I CA -1.110 60.279 61.300 0.149 0.000 1.055 258 I CB 2.820 40.882 38.000 0.102 0.000 1.243 258 I HN -0.206 nan 8.210 nan 0.000 0.425 259 I N 3.487 124.010 120.570 -0.079 0.000 2.502 259 I HA 0.256 4.427 4.170 0.001 0.000 0.276 259 I C -0.044 175.984 176.117 -0.148 0.000 1.057 259 I CA -0.199 60.947 61.300 -0.257 0.000 1.163 259 I CB 0.935 38.618 38.000 -0.529 0.000 1.288 259 I HN 0.595 nan 8.210 nan 0.000 0.479 260 D N 3.449 123.825 120.400 -0.040 0.000 2.634 260 D HA -0.052 4.589 4.640 0.001 0.000 0.262 260 D C 0.368 176.657 176.300 -0.018 0.000 1.354 260 D CA 0.945 54.916 54.000 -0.049 0.000 1.028 260 D CB 0.421 41.201 40.800 -0.034 0.000 1.061 260 D HN 0.401 nan 8.370 nan 0.000 0.387 261 D N 0.780 121.205 120.400 0.043 0.000 2.396 261 D HA 0.023 4.664 4.640 0.001 0.000 0.225 261 D C 1.019 177.397 176.300 0.130 0.000 1.121 261 D CA -0.290 53.743 54.000 0.055 0.000 0.853 261 D CB 1.418 42.247 40.800 0.048 0.000 1.043 261 D HN -0.002 nan 8.370 nan 0.000 0.500 262 V N 4.727 124.693 119.914 0.086 0.000 2.867 262 V HA -0.146 3.974 4.120 0.001 0.000 0.260 262 V C 2.052 178.256 176.094 0.185 0.000 1.099 262 V CA 1.516 63.897 62.300 0.136 0.000 1.122 262 V CB -0.309 31.521 31.823 0.012 0.000 0.708 262 V HN 0.606 nan 8.190 nan 0.000 0.490 263 E N 0.848 121.115 120.200 0.112 0.000 2.086 263 E HA -0.290 4.061 4.350 0.001 0.000 0.205 263 E C 2.304 178.945 176.600 0.070 0.000 1.027 263 E CA 2.330 58.774 56.400 0.073 0.000 0.830 263 E CB -0.285 29.442 29.700 0.045 0.000 0.751 263 E HN 0.826 nan 8.360 nan 0.000 0.456 264 S N -0.979 114.755 115.700 0.057 0.000 2.489 264 S HA -0.040 4.431 4.470 0.001 0.000 0.228 264 S C 1.889 176.446 174.600 -0.073 0.000 0.995 264 S CA 0.280 58.463 58.200 -0.029 0.000 0.934 264 S CB -0.502 62.643 63.200 -0.091 0.000 0.771 264 S HN 0.178 nan 8.310 nan 0.000 0.522 265 F N 1.677 121.624 119.950 -0.005 0.000 2.234 265 F HA 0.055 4.583 4.527 0.001 0.000 0.299 265 F C 2.456 178.250 175.800 -0.011 0.000 1.087 265 F CA 0.775 58.770 58.000 -0.008 0.000 1.340 265 F CB -0.364 38.627 39.000 -0.016 0.000 1.031 265 F HN 0.088 nan 8.300 nan 0.000 0.500 266 V N -0.301 119.708 119.914 0.159 0.000 2.255 266 V HA -0.240 3.880 4.120 0.001 0.000 0.243 266 V C 2.597 178.717 176.094 0.043 0.000 1.038 266 V CA 1.646 63.995 62.300 0.082 0.000 1.008 266 V CB -1.380 30.477 31.823 0.057 0.000 0.645 266 V HN 0.303 nan 8.190 nan 0.000 0.449 267 A N 0.288 123.124 122.820 0.026 0.000 1.927 267 A HA -0.273 4.048 4.320 0.001 0.000 0.220 267 A C 2.398 179.980 177.584 -0.004 0.000 1.185 267 A CA 2.623 54.662 52.037 0.004 0.000 0.639 267 A CB -0.947 18.048 19.000 -0.007 0.000 0.820 267 A HN 0.644 nan 8.150 nan 0.000 0.451 268 A N -0.543 122.270 122.820 -0.012 0.000 1.940 268 A HA 0.140 4.461 4.320 0.001 0.000 0.219 268 A C 2.470 180.060 177.584 0.010 0.000 1.176 268 A CA 2.202 54.229 52.037 -0.017 0.000 0.631 268 A CB -0.880 18.089 19.000 -0.051 0.000 0.814 268 A HN 1.137 nan 8.150 nan 0.000 0.446 269 A N -0.627 122.211 122.820 0.030 0.000 1.930 269 A HA -0.028 4.293 4.320 0.001 0.000 0.215 269 A C 1.929 179.526 177.584 0.023 0.000 1.176 269 A CA 1.406 53.464 52.037 0.034 0.000 0.632 269 A CB -0.284 18.742 19.000 0.044 0.000 0.819 269 A HN 0.431 nan 8.150 nan 0.000 0.445 270 E N -0.170 120.041 120.200 0.018 0.000 2.047 270 E HA -0.154 4.197 4.350 0.001 0.000 0.191 270 E C 1.883 178.490 176.600 0.011 0.000 0.987 270 E CA 1.149 57.557 56.400 0.013 0.000 0.799 270 E CB -0.622 29.083 29.700 0.010 0.000 0.752 270 E HN 0.580 nan 8.360 nan 0.000 0.449 271 I N 1.144 121.717 120.570 0.005 0.000 2.286 271 I HA -0.206 3.964 4.170 0.001 0.000 0.248 271 I C 2.214 178.336 176.117 0.008 0.000 1.115 271 I CA 0.951 62.251 61.300 0.000 0.000 1.392 271 I CB -0.257 37.736 38.000 -0.012 0.000 1.065 271 I HN -0.002 nan 8.210 nan 0.000 0.418 272 L N 0.017 121.247 121.223 0.012 0.000 1.989 272 L HA -0.279 4.062 4.340 0.001 0.000 0.211 272 L C 2.585 179.471 176.870 0.027 0.000 1.071 272 L CA 1.784 56.635 54.840 0.019 0.000 0.749 272 L CB -0.725 41.347 42.059 0.022 0.000 0.890 272 L HN 0.155 nan 8.230 nan 0.000 0.431 273 K N 0.265 120.682 120.400 0.028 0.000 2.020 273 K HA -0.255 4.066 4.320 0.001 0.000 0.212 273 K C 2.015 178.636 176.600 0.035 0.000 1.050 273 K CA 1.581 57.889 56.287 0.036 0.000 0.929 273 K CB -0.236 32.282 32.500 0.031 0.000 0.714 273 K HN 0.165 nan 8.250 nan 0.000 0.443 274 E N -0.159 120.055 120.200 0.024 0.000 2.463 274 E HA -0.153 4.198 4.350 0.001 0.000 0.201 274 E C 0.518 177.131 176.600 0.021 0.000 1.045 274 E CA 0.546 56.958 56.400 0.020 0.000 0.872 274 E CB 0.250 29.956 29.700 0.011 0.000 0.797 274 E HN 0.117 nan 8.360 nan 0.000 0.538 275 R N -0.787 119.727 120.500 0.025 0.000 2.546 275 R HA 0.127 4.468 4.340 0.001 0.000 0.320 275 R C 0.582 176.905 176.300 0.040 0.000 1.021 275 R CA 0.528 56.644 56.100 0.027 0.000 1.088 275 R CB 0.841 31.154 30.300 0.022 0.000 1.278 275 R HN 0.186 nan 8.270 nan 0.000 0.557 276 G N 1.012 109.842 108.800 0.050 0.000 2.203 276 G HA2 -0.258 3.703 3.960 0.001 0.000 0.231 276 G HA3 -0.258 3.703 3.960 0.001 0.000 0.231 276 G C -0.034 174.928 174.900 0.104 0.000 1.058 276 G CA 0.101 45.245 45.100 0.073 0.000 0.781 276 G HN 0.421 nan 8.290 nan 0.000 0.496 277 A N 0.134 123.005 122.820 0.084 0.000 2.260 277 A HA 0.712 5.033 4.320 0.001 0.000 0.312 277 A C 0.735 178.380 177.584 0.102 0.000 1.321 277 A CA 0.183 52.261 52.037 0.069 0.000 0.928 277 A CB 0.193 19.211 19.000 0.029 0.000 1.158 277 A HN 1.508 nan 8.150 nan 0.000 0.542 278 Y N 1.887 122.216 120.300 0.049 0.000 2.365 278 Y HA 0.333 4.884 4.550 0.001 0.000 0.293 278 Y C 0.296 176.236 175.900 0.066 0.000 1.119 278 Y CA 0.378 58.507 58.100 0.048 0.000 1.203 278 Y CB 0.267 38.752 38.460 0.041 0.000 1.026 278 Y HN 0.304 nan 8.280 nan 0.000 0.549 279 K N 1.654 121.873 120.400 -0.301 0.000 2.427 279 K HA 0.388 4.709 4.320 0.001 0.000 0.252 279 K C -1.483 175.112 176.600 -0.010 0.000 0.931 279 K CA -0.682 55.534 56.287 -0.118 0.000 0.793 279 K CB 2.845 35.294 32.500 -0.085 0.000 1.211 279 K HN 0.052 nan 8.250 nan 0.000 0.426 280 I N 3.439 124.025 120.570 0.025 0.000 2.382 280 I HA 0.290 4.460 4.170 0.001 0.000 0.286 280 I C -0.850 175.297 176.117 0.051 0.000 1.002 280 I CA -0.803 60.538 61.300 0.068 0.000 1.135 280 I CB 0.520 38.533 38.000 0.022 0.000 1.288 280 I HN 0.429 nan 8.210 nan 0.000 0.448 281 Y N 4.816 125.120 120.300 0.008 0.000 2.352 281 Y HA 0.466 5.017 4.550 0.001 0.000 0.339 281 Y C 0.281 176.207 175.900 0.043 0.000 0.992 281 Y CA -0.944 57.177 58.100 0.035 0.000 1.100 281 Y CB 2.027 40.524 38.460 0.061 0.000 1.192 281 Y HN 0.212 nan 8.280 nan 0.000 0.458 282 V N 5.784 125.780 119.914 0.136 0.000 2.350 282 V HA 0.378 4.499 4.120 0.001 0.000 0.276 282 V C -0.181 175.948 176.094 0.057 0.000 1.028 282 V CA -0.707 61.657 62.300 0.107 0.000 0.860 282 V CB 0.830 32.680 31.823 0.046 0.000 0.990 282 V HN 0.653 nan 8.190 nan 0.000 0.453 283 M N 4.392 124.034 119.600 0.070 0.000 2.336 283 M HA 0.864 5.345 4.480 0.001 0.000 0.342 283 M C -0.151 176.142 176.300 -0.011 0.000 1.128 283 M CA -0.301 55.016 55.300 0.028 0.000 1.016 283 M CB 1.562 34.193 32.600 0.051 0.000 1.665 283 M HN 0.721 nan 8.290 nan 0.000 0.445 284 A N 1.826 124.623 122.820 -0.040 0.000 2.610 284 A HA 0.696 5.017 4.320 0.001 0.000 0.291 284 A C 0.295 177.839 177.584 -0.065 0.000 1.086 284 A CA -0.489 51.526 52.037 -0.037 0.000 0.677 284 A CB 0.913 19.877 19.000 -0.060 0.000 1.278 284 A HN 0.742 nan 8.150 nan 0.000 0.414 285 T N 0.511 115.010 114.554 -0.092 0.000 2.814 285 T HA 0.112 4.463 4.350 0.001 0.000 0.254 285 T C 0.310 174.797 174.700 -0.355 0.000 1.037 285 T CA 1.207 63.147 62.100 -0.266 0.000 1.143 285 T CB -0.268 68.339 68.868 -0.435 0.000 0.866 285 T HN 0.617 nan 8.240 nan 0.000 0.431 286 H N 1.027 120.084 119.070 -0.021 0.000 2.641 286 H HA 0.482 5.039 4.556 0.001 0.000 0.295 286 H C 0.195 175.430 175.328 -0.155 0.000 1.070 286 H CA -0.510 55.475 56.048 -0.106 0.000 1.257 286 H CB 0.664 30.308 29.762 -0.196 0.000 1.393 286 H HN 0.279 nan 8.280 nan 0.000 0.464 287 G N 3.909 112.719 108.800 0.016 0.000 3.161 287 G HA2 0.278 4.239 3.960 0.001 0.000 0.328 287 G HA3 0.278 4.239 3.960 0.001 0.000 0.328 287 G C 1.236 176.142 174.900 0.009 0.000 1.037 287 G CA -0.437 44.657 45.100 -0.010 0.000 1.416 287 G HN 0.736 nan 8.290 nan 0.000 0.486 288 I N 0.466 120.966 120.570 -0.116 0.000 2.585 288 I HA 0.268 4.439 4.170 0.001 0.000 0.254 288 I C 1.028 177.101 176.117 -0.074 0.000 1.129 288 I CA 0.061 61.291 61.300 -0.118 0.000 1.455 288 I CB -0.089 37.776 38.000 -0.225 0.000 1.111 288 I HN 0.225 nan 8.210 nan 0.000 0.433 289 L N 2.816 123.979 121.223 -0.101 0.000 3.677 289 L HA -0.198 4.143 4.340 0.001 0.000 0.464 289 L C 0.519 177.352 176.870 -0.062 0.000 1.278 289 L CA 0.333 55.116 54.840 -0.095 0.000 0.806 289 L CB -2.126 39.867 42.059 -0.109 0.000 1.610 289 L HN 0.715 nan 8.230 nan 0.000 0.867 290 S N -0.339 115.328 115.700 -0.056 0.000 2.585 290 S HA 0.731 5.202 4.470 0.001 0.000 0.273 290 S C 1.103 175.685 174.600 -0.030 0.000 1.339 290 S CA 0.256 58.432 58.200 -0.040 0.000 1.028 290 S CB 2.103 65.279 63.200 -0.040 0.000 0.906 290 S HN 1.924 nan 8.310 nan 0.000 0.528 291 A N 1.730 124.536 122.820 -0.024 0.000 5.553 291 A HA -0.187 4.133 4.320 0.001 0.000 0.268 291 A C 0.922 178.494 177.584 -0.019 0.000 2.171 291 A CA 0.699 52.725 52.037 -0.018 0.000 0.714 291 A CB -2.000 16.992 19.000 -0.013 0.000 1.097 291 A HN 1.530 nan 8.150 nan 0.000 0.349 292 E N 1.384 121.574 120.200 -0.016 0.000 2.296 292 E HA 0.437 4.788 4.350 0.001 0.000 0.196 292 E C 1.305 177.892 176.600 -0.022 0.000 1.143 292 E CA 1.045 57.435 56.400 -0.017 0.000 1.145 292 E CB -0.536 29.157 29.700 -0.012 0.000 1.215 292 E HN 1.424 nan 8.360 nan 0.000 0.447 293 A N 2.245 125.047 122.820 -0.030 0.000 1.902 293 A HA -0.077 4.244 4.320 0.001 0.000 0.217 293 A C -0.199 177.354 177.584 -0.053 0.000 1.181 293 A CA 1.008 53.020 52.037 -0.041 0.000 0.623 293 A CB -1.135 17.830 19.000 -0.059 0.000 0.818 293 A HN 0.326 nan 8.150 nan 0.000 0.443 294 P HA -0.114 nan 4.420 nan 0.000 0.219 294 P C 1.682 178.955 177.300 -0.046 0.000 1.150 294 P CA 1.119 64.183 63.100 -0.061 0.000 0.814 294 P CB -0.090 31.577 31.700 -0.056 0.000 0.787 295 R N 0.074 120.553 120.500 -0.034 0.000 2.062 295 R HA -0.063 4.277 4.340 0.001 0.000 0.231 295 R C 2.211 178.497 176.300 -0.024 0.000 1.136 295 R CA 1.349 57.434 56.100 -0.026 0.000 0.948 295 R CB -1.024 29.265 30.300 -0.019 0.000 0.845 295 R HN 0.128 nan 8.270 nan 0.000 0.430 296 L N 0.594 121.805 121.223 -0.021 0.000 2.129 296 L HA -0.223 4.118 4.340 0.001 0.000 0.212 296 L C 2.365 179.225 176.870 -0.017 0.000 1.087 296 L CA 1.217 56.050 54.840 -0.013 0.000 0.757 296 L CB -0.367 41.688 42.059 -0.005 0.000 0.896 296 L HN 0.295 nan 8.230 nan 0.000 0.434 297 I N -0.990 119.560 120.570 -0.032 0.000 2.252 297 I HA -0.202 3.968 4.170 0.001 0.000 0.245 297 I C 2.619 178.712 176.117 -0.040 0.000 1.102 297 I CA 0.830 62.104 61.300 -0.043 0.000 1.385 297 I CB -0.314 37.642 38.000 -0.073 0.000 1.064 297 I HN 0.229 nan 8.210 nan 0.000 0.414 298 E N 1.056 121.233 120.200 -0.038 0.000 2.021 298 E HA -0.229 4.121 4.350 0.001 0.000 0.200 298 E C 2.042 178.628 176.600 -0.023 0.000 1.015 298 E CA 1.397 57.778 56.400 -0.032 0.000 0.824 298 E CB -0.412 29.271 29.700 -0.028 0.000 0.762 298 E HN 0.454 nan 8.360 nan 0.000 0.454 299 E N 1.131 121.321 120.200 -0.017 0.000 2.209 299 E HA -0.086 4.265 4.350 0.001 0.000 0.196 299 E C 1.353 177.948 176.600 -0.008 0.000 0.993 299 E CA 0.482 56.875 56.400 -0.011 0.000 0.819 299 E CB -0.469 29.226 29.700 -0.008 0.000 0.745 299 E HN 0.207 nan 8.360 nan 0.000 0.477 300 S N 0.487 116.182 115.700 -0.008 0.000 2.655 300 S HA 0.218 4.689 4.470 0.001 0.000 0.265 300 S C 1.144 175.739 174.600 -0.008 0.000 1.240 300 S CA -0.104 58.094 58.200 -0.003 0.000 0.986 300 S CB 1.503 64.705 63.200 0.004 0.000 0.985 300 S HN 0.105 nan 8.310 nan 0.000 0.562 301 S N -0.375 115.324 115.700 -0.002 0.000 2.575 301 S HA 0.081 4.552 4.470 0.001 0.000 0.215 301 S C 0.566 175.156 174.600 -0.017 0.000 0.966 301 S CA -0.055 58.142 58.200 -0.005 0.000 0.911 301 S CB -0.626 62.578 63.200 0.006 0.000 0.780 301 S HN 0.925 nan 8.310 nan 0.000 0.514 302 V N 2.669 122.572 119.914 -0.019 0.000 2.540 302 V HA 0.089 4.209 4.120 0.001 0.000 0.297 302 V C 0.546 176.587 176.094 -0.089 0.000 1.024 302 V CA 0.440 62.716 62.300 -0.040 0.000 1.105 302 V CB 0.393 32.205 31.823 -0.020 0.000 0.938 302 V HN 0.320 nan 8.190 nan 0.000 0.482 303 D N 4.340 124.649 120.400 -0.151 0.000 2.183 303 D HA 0.078 4.719 4.640 0.001 0.000 0.205 303 D C 0.622 176.766 176.300 -0.261 0.000 0.962 303 D CA 1.063 54.940 54.000 -0.204 0.000 0.849 303 D CB 0.522 41.161 40.800 -0.268 0.000 0.978 303 D HN 0.829 nan 8.370 nan 0.000 0.488 304 E N -0.217 119.772 120.200 -0.351 0.000 2.343 304 E HA 0.395 4.745 4.350 0.001 0.000 0.278 304 E C -1.784 174.709 176.600 -0.179 0.000 0.910 304 E CA -0.510 55.719 56.400 -0.285 0.000 0.757 304 E CB 2.495 31.941 29.700 -0.424 0.000 1.218 304 E HN -0.319 nan 8.360 nan 0.000 0.435 305 V N 3.712 123.547 119.914 -0.133 0.000 2.487 305 V HA 0.425 4.546 4.120 0.001 0.000 0.298 305 V C -0.645 175.363 176.094 -0.144 0.000 1.028 305 V CA -0.773 61.447 62.300 -0.133 0.000 0.860 305 V CB 1.631 33.342 31.823 -0.186 0.000 0.991 305 V HN 0.490 nan 8.190 nan 0.000 0.427 306 V N 5.966 125.804 119.914 -0.126 0.000 2.378 306 V HA 0.690 4.811 4.120 0.001 0.000 0.288 306 V C -0.049 175.929 176.094 -0.194 0.000 1.016 306 V CA -0.510 61.665 62.300 -0.209 0.000 0.840 306 V CB 1.531 33.194 31.823 -0.267 0.000 0.994 306 V HN 0.750 nan 8.190 nan 0.000 0.431 307 V N 1.529 121.315 119.914 -0.214 0.000 3.155 307 V HA 0.911 5.031 4.120 0.001 0.000 0.313 307 V C 0.114 176.157 176.094 -0.085 0.000 1.162 307 V CA -0.534 61.678 62.300 -0.147 0.000 1.048 307 V CB 2.032 33.759 31.823 -0.160 0.000 1.092 307 V HN 0.845 nan 8.190 nan 0.000 0.447 308 T N -0.534 113.993 114.554 -0.046 0.000 2.943 308 T HA 0.355 4.706 4.350 0.001 0.000 0.284 308 T C 0.541 175.253 174.700 0.019 0.000 1.015 308 T CA -0.056 62.011 62.100 -0.055 0.000 1.042 308 T CB 1.098 69.881 68.868 -0.141 0.000 1.055 308 T HN 1.091 nan 8.240 nan 0.000 0.500 309 N N 0.540 119.206 118.700 -0.058 0.000 2.466 309 N HA -0.017 4.724 4.740 0.001 0.000 0.211 309 N C 1.197 176.618 175.510 -0.148 0.000 1.256 309 N CA 0.243 53.203 53.050 -0.148 0.000 0.840 309 N CB -0.574 37.836 38.487 -0.129 0.000 1.079 309 N HN 0.698 nan 8.380 nan 0.000 0.466 310 T N -0.835 113.662 114.554 -0.094 0.000 2.720 310 T HA -0.109 4.242 4.350 0.001 0.000 0.268 310 T C 0.658 175.369 174.700 0.018 0.000 1.037 310 T CA 1.405 63.503 62.100 -0.005 0.000 1.144 310 T CB -0.242 68.664 68.868 0.062 0.000 0.864 310 T HN 0.287 nan 8.240 nan 0.000 0.444 311 V N 0.229 120.106 119.914 -0.061 0.000 2.815 311 V HA 0.731 4.852 4.120 0.001 0.000 0.314 311 V C -3.029 172.865 176.094 -0.333 0.000 1.064 311 V CA -2.720 59.520 62.300 -0.100 0.000 0.952 311 V CB 1.807 33.603 31.823 -0.045 0.000 1.020 311 V HN -0.006 nan 8.190 nan 0.000 0.439 312 P HA 0.366 nan 4.420 nan 0.000 0.271 312 P C -0.471 176.698 177.300 -0.218 0.000 1.216 312 P CA 0.170 63.109 63.100 -0.269 0.000 0.771 312 P CB 0.260 31.892 31.700 -0.113 0.000 0.864 313 H N 1.153 120.197 119.070 -0.043 0.000 2.927 313 H HA 0.062 4.618 4.556 0.001 0.000 0.255 313 H C 1.329 176.631 175.328 -0.043 0.000 0.974 313 H CA 0.243 56.260 56.048 -0.051 0.000 1.199 313 H CB -0.025 29.701 29.762 -0.060 0.000 1.447 313 H HN 0.373 nan 8.280 nan 0.000 0.467 314 E N 1.232 121.485 120.200 0.089 0.000 2.136 314 E HA -0.127 4.224 4.350 0.001 0.000 0.202 314 E C 2.279 178.900 176.600 0.034 0.000 1.019 314 E CA 0.849 57.284 56.400 0.057 0.000 0.819 314 E CB -0.551 29.160 29.700 0.019 0.000 0.739 314 E HN 0.206 nan 8.360 nan 0.000 0.458 315 V N 1.256 121.184 119.914 0.024 0.000 2.427 315 V HA -0.239 3.882 4.120 0.001 0.000 0.248 315 V C 2.173 178.266 176.094 -0.000 0.000 1.051 315 V CA 2.000 64.305 62.300 0.008 0.000 1.048 315 V CB -0.487 31.338 31.823 0.004 0.000 0.666 315 V HN 0.349 nan 8.190 nan 0.000 0.456 316 Q N 0.490 120.292 119.800 0.003 0.000 2.398 316 Q HA -0.055 4.285 4.340 0.001 0.000 0.204 316 Q C 1.998 177.970 176.000 -0.048 0.000 0.932 316 Q CA 0.733 56.523 55.803 -0.022 0.000 0.916 316 Q CB -0.129 28.595 28.738 -0.024 0.000 1.024 316 Q HN 0.711 nan 8.270 nan 0.000 0.504 317 K N 0.187 120.565 120.400 -0.038 0.000 2.367 317 K HA 0.043 4.363 4.320 0.001 0.000 0.194 317 K C 1.333 177.911 176.600 -0.037 0.000 1.027 317 K CA 0.048 56.297 56.287 -0.063 0.000 1.075 317 K CB 0.320 32.772 32.500 -0.081 0.000 0.845 317 K HN 0.004 nan 8.250 nan 0.000 0.529 318 L N 1.880 123.090 121.223 -0.021 0.000 2.095 318 L HA 0.025 4.366 4.340 0.001 0.000 0.204 318 L C 2.319 179.176 176.870 -0.022 0.000 1.080 318 L CA 1.623 56.453 54.840 -0.016 0.000 0.759 318 L CB -0.787 41.267 42.059 -0.009 0.000 0.914 318 L HN 0.217 nan 8.230 nan 0.000 0.439 319 Q N -1.781 118.004 119.800 -0.025 0.000 2.077 319 Q HA -0.171 4.169 4.340 0.001 0.000 0.206 319 Q C 0.714 176.694 176.000 -0.034 0.000 0.989 319 Q CA 1.609 57.396 55.803 -0.027 0.000 0.853 319 Q CB -0.059 28.661 28.738 -0.030 0.000 0.907 319 Q HN 0.459 nan 8.270 nan 0.000 0.418 320 C N 0.954 120.227 119.300 -0.046 0.000 2.455 320 C HA 0.411 4.872 4.460 0.001 0.000 0.321 320 C C -1.943 173.010 174.990 -0.061 0.000 1.102 320 C CA -1.994 56.991 59.018 -0.055 0.000 1.413 320 C CB 1.045 28.743 27.740 -0.070 0.000 1.952 320 C HN 0.373 nan 8.230 nan 0.000 0.428 321 P HA -0.025 nan 4.420 nan 0.000 0.241 321 P C 1.145 178.413 177.300 -0.052 0.000 1.191 321 P CA 0.786 63.859 63.100 -0.043 0.000 0.771 321 P CB 0.160 31.843 31.700 -0.028 0.000 0.929 322 K N 0.283 120.645 120.400 -0.064 0.000 2.281 322 K HA -0.033 4.288 4.320 0.001 0.000 0.203 322 K C 0.866 177.407 176.600 -0.099 0.000 1.046 322 K CA 0.655 56.894 56.287 -0.079 0.000 0.938 322 K CB -0.531 31.918 32.500 -0.084 0.000 0.737 322 K HN 0.177 nan 8.250 nan 0.000 0.458 323 I N 2.277 122.780 120.570 -0.112 0.000 2.294 323 I HA 0.052 4.222 4.170 0.001 0.000 0.295 323 I C -0.179 175.854 176.117 -0.140 0.000 1.098 323 I CA -0.710 60.496 61.300 -0.157 0.000 1.277 323 I CB 0.839 38.712 38.000 -0.211 0.000 1.434 323 I HN -0.060 nan 8.210 nan 0.000 0.498 324 K N 4.827 125.151 120.400 -0.126 0.000 2.118 324 K HA 0.427 4.748 4.320 0.001 0.000 0.267 324 K C -0.375 176.115 176.600 -0.183 0.000 0.991 324 K CA -0.266 55.956 56.287 -0.108 0.000 0.916 324 K CB 1.467 33.944 32.500 -0.038 0.000 1.041 324 K HN 0.439 nan 8.250 nan 0.000 0.455 325 T N 2.990 117.464 114.554 -0.133 0.000 2.848 325 T HA 0.509 4.860 4.350 0.001 0.000 0.285 325 T C -1.280 173.365 174.700 -0.091 0.000 0.995 325 T CA -0.717 61.323 62.100 -0.100 0.000 0.970 325 T CB 0.579 69.472 68.868 0.042 0.000 0.976 325 T HN 0.437 nan 8.240 nan 0.000 0.441 326 V N 2.739 122.583 119.914 -0.116 0.000 2.427 326 V HA 0.608 4.729 4.120 0.001 0.000 0.286 326 V C 0.065 176.117 176.094 -0.070 0.000 1.034 326 V CA -0.976 61.277 62.300 -0.078 0.000 0.893 326 V CB 1.284 33.061 31.823 -0.077 0.000 0.982 326 V HN 0.879 nan 8.190 nan 0.000 0.452 327 D N 2.834 123.207 120.400 -0.044 0.000 2.350 327 D HA 0.334 4.975 4.640 0.001 0.000 0.249 327 D C 0.079 176.216 176.300 -0.272 0.000 1.119 327 D CA -0.004 53.936 54.000 -0.099 0.000 0.886 327 D CB 1.609 42.388 40.800 -0.036 0.000 1.195 327 D HN 0.597 nan 8.370 nan 0.000 0.437 328 I N 1.979 122.351 120.570 -0.330 0.000 4.439 328 I HA -0.010 4.161 4.170 0.001 0.000 0.331 328 I C 1.761 177.649 176.117 -0.381 0.000 1.345 328 I CA 0.260 61.227 61.300 -0.554 0.000 1.193 328 I CB 0.049 37.801 38.000 -0.414 0.000 1.221 328 I HN 0.480 nan 8.210 nan 0.000 0.429 329 S N 0.237 115.803 115.700 -0.224 0.000 2.440 329 S HA -0.220 4.250 4.470 0.001 0.000 0.240 329 S C 1.960 176.487 174.600 -0.121 0.000 1.014 329 S CA 1.389 59.501 58.200 -0.147 0.000 0.980 329 S CB -0.777 62.359 63.200 -0.106 0.000 0.775 329 S HN 0.541 nan 8.310 nan 0.000 0.499 330 L N 0.637 121.795 121.223 -0.108 0.000 2.044 330 L HA 0.100 4.441 4.340 0.001 0.000 0.205 330 L C 2.490 179.362 176.870 0.004 0.000 1.075 330 L CA 1.369 56.207 54.840 -0.003 0.000 0.747 330 L CB -0.318 41.834 42.059 0.154 0.000 0.903 330 L HN 0.337 nan 8.230 nan 0.000 0.435 331 I N -0.363 120.184 120.570 -0.039 0.000 2.264 331 I HA -0.361 3.810 4.170 0.001 0.000 0.248 331 I C 2.261 178.348 176.117 -0.050 0.000 1.111 331 I CA 1.373 62.668 61.300 -0.008 0.000 1.382 331 I CB 0.124 38.089 38.000 -0.058 0.000 1.060 331 I HN 0.289 nan 8.210 nan 0.000 0.418 332 L N -0.471 120.697 121.223 -0.092 0.000 2.044 332 L HA -0.183 4.157 4.340 0.001 0.000 0.205 332 L C 2.736 179.549 176.870 -0.094 0.000 1.075 332 L CA 1.371 56.160 54.840 -0.084 0.000 0.747 332 L CB -0.788 41.216 42.059 -0.092 0.000 0.903 332 L HN 0.314 nan 8.230 nan 0.000 0.435 333 S N 0.008 115.646 115.700 -0.102 0.000 2.380 333 S HA -0.284 4.187 4.470 0.001 0.000 0.229 333 S C 1.943 176.486 174.600 -0.095 0.000 1.050 333 S CA 1.917 60.046 58.200 -0.119 0.000 1.100 333 S CB -0.221 62.924 63.200 -0.093 0.000 0.984 333 S HN 0.361 nan 8.310 nan 0.000 0.434 334 E N 1.347 121.519 120.200 -0.047 0.000 2.023 334 E HA -0.086 4.265 4.350 0.001 0.000 0.196 334 E C 2.608 179.204 176.600 -0.007 0.000 1.003 334 E CA 1.361 57.749 56.400 -0.020 0.000 0.809 334 E CB -1.189 28.514 29.700 0.005 0.000 0.755 334 E HN 0.642 nan 8.360 nan 0.000 0.449 335 A N 1.287 124.106 122.820 -0.002 0.000 1.892 335 A HA -0.219 4.102 4.320 0.001 0.000 0.218 335 A C 2.424 180.038 177.584 0.050 0.000 1.188 335 A CA 1.735 53.795 52.037 0.039 0.000 0.631 335 A CB -0.875 18.142 19.000 0.028 0.000 0.822 335 A HN 0.239 nan 8.150 nan 0.000 0.447 336 I N -1.287 119.248 120.570 -0.058 0.000 2.226 336 I HA -0.268 3.903 4.170 0.001 0.000 0.245 336 I C 2.737 178.782 176.117 -0.118 0.000 1.100 336 I CA 1.744 62.896 61.300 -0.246 0.000 1.374 336 I CB -0.295 37.389 38.000 -0.527 0.000 1.057 336 I HN 0.390 nan 8.210 nan 0.000 0.413 337 R N 0.641 121.128 120.500 -0.021 0.000 2.096 337 R HA -0.166 4.175 4.340 0.001 0.000 0.235 337 R C 2.501 178.896 176.300 0.158 0.000 1.127 337 R CA 1.236 57.409 56.100 0.121 0.000 0.968 337 R CB 0.015 30.363 30.300 0.080 0.000 0.861 337 R HN 0.193 nan 8.270 nan 0.000 0.440 338 R N 0.930 121.500 120.500 0.115 0.000 2.061 338 R HA -0.121 4.220 4.340 0.001 0.000 0.230 338 R C 2.435 178.831 176.300 0.159 0.000 1.140 338 R CA 1.814 57.981 56.100 0.111 0.000 0.940 338 R CB -1.070 29.287 30.300 0.095 0.000 0.839 338 R HN 0.491 nan 8.270 nan 0.000 0.429 339 I N -1.131 119.576 120.570 0.228 0.000 2.454 339 I HA -0.214 3.957 4.170 0.001 0.000 0.254 339 I C 2.422 178.699 176.117 0.267 0.000 1.156 339 I CA 1.686 63.134 61.300 0.246 0.000 1.433 339 I CB -0.459 37.744 38.000 0.339 0.000 1.082 339 I HN 0.085 nan 8.210 nan 0.000 0.432 340 H N 2.382 121.627 119.070 0.292 0.000 2.256 340 H HA -0.115 4.442 4.556 0.001 0.000 0.299 340 H C 1.888 177.256 175.328 0.067 0.000 1.071 340 H CA 2.395 58.590 56.048 0.244 0.000 1.280 340 H CB -0.202 29.710 29.762 0.250 0.000 1.370 340 H HN 0.278 nan 8.280 nan 0.000 0.490 341 N N 0.124 118.845 118.700 0.036 0.000 2.573 341 N HA -0.035 4.706 4.740 0.001 0.000 0.187 341 N C 0.908 176.387 175.510 -0.051 0.000 1.107 341 N CA 1.141 54.156 53.050 -0.058 0.000 0.918 341 N CB 0.055 38.562 38.487 0.033 0.000 0.966 341 N HN 0.698 nan 8.380 nan 0.000 0.448 342 G N 0.935 109.727 108.800 -0.013 0.000 2.137 342 G HA2 -0.237 3.724 3.960 0.001 0.000 0.237 342 G HA3 -0.237 3.724 3.960 0.001 0.000 0.237 342 G C 0.030 174.939 174.900 0.014 0.000 1.002 342 G CA -0.044 45.051 45.100 -0.008 0.000 0.702 342 G HN 0.296 nan 8.290 nan 0.000 0.515 343 E N 0.140 120.360 120.200 0.033 0.000 2.405 343 E HA 0.446 4.797 4.350 0.001 0.000 0.253 343 E C 0.497 177.130 176.600 0.055 0.000 1.257 343 E CA 0.079 56.498 56.400 0.031 0.000 0.960 343 E CB 0.709 30.418 29.700 0.014 0.000 1.077 343 E HN 0.306 nan 8.360 nan 0.000 0.512 344 S N -0.119 115.619 115.700 0.064 0.000 2.525 344 S HA 0.256 4.726 4.470 0.001 0.000 0.278 344 S C 0.353 175.045 174.600 0.153 0.000 1.234 344 S CA -0.549 57.715 58.200 0.107 0.000 1.058 344 S CB 0.272 63.548 63.200 0.127 0.000 0.983 344 S HN 0.413 nan 8.310 nan 0.000 0.495 345 M N 4.558 124.276 119.600 0.198 0.000 2.738 345 M HA 0.225 4.706 4.480 0.001 0.000 0.295 345 M C 1.476 178.012 176.300 0.393 0.000 1.266 345 M CA -0.305 55.166 55.300 0.286 0.000 0.985 345 M CB -0.124 32.679 32.600 0.339 0.000 1.365 345 M HN 0.844 nan 8.290 nan 0.000 0.492 346 A N -0.366 122.658 122.820 0.341 0.000 1.969 346 A HA -0.133 4.188 4.320 0.001 0.000 0.218 346 A C 1.548 179.302 177.584 0.284 0.000 1.169 346 A CA 1.440 53.645 52.037 0.280 0.000 0.635 346 A CB -0.502 18.605 19.000 0.179 0.000 0.810 346 A HN 0.509 nan 8.150 nan 0.000 0.445 347 Y N -0.078 120.293 120.300 0.119 0.000 2.224 347 Y HA -0.119 4.432 4.550 0.000 0.000 0.289 347 Y C 2.038 177.978 175.900 0.067 0.000 1.146 347 Y CA 0.913 59.060 58.100 0.079 0.000 1.182 347 Y CB -0.188 38.307 38.460 0.059 0.000 0.983 347 Y HN 0.150 nan 8.280 nan 0.000 0.524 348 L N -2.260 119.110 121.223 0.245 0.000 2.418 348 L HA -0.059 4.282 4.340 0.001 0.000 0.218 348 L C 1.337 178.126 176.870 -0.136 0.000 1.125 348 L CA 1.340 56.200 54.840 0.033 0.000 0.835 348 L CB -1.252 40.780 42.059 -0.046 0.000 0.953 348 L HN 0.204 nan 8.230 nan 0.000 0.454 349 F N 0.057 120.056 119.950 0.082 0.000 2.484 349 F HA 0.177 4.705 4.527 0.001 0.000 0.268 349 F C 1.873 177.690 175.800 0.027 0.000 0.965 349 F CA -0.180 57.852 58.000 0.052 0.000 1.119 349 F CB -0.222 38.808 39.000 0.049 0.000 1.153 349 F HN -0.113 nan 8.300 nan 0.000 0.689 350 R N 0.000 120.640 120.500 0.233 0.000 2.786 350 R HA 0.000 4.341 4.340 0.001 0.000 0.208 350 R CA 0.000 56.157 56.100 0.095 0.000 0.921 350 R CB 0.000 30.334 30.300 0.056 0.000 0.687 350 R HN 0.000 nan 8.270 nan 0.000 0.535