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_C 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 3.932 3.960 -0.046 0.000 0.244 7 G C 0.000 174.889 174.900 -0.018 0.000 0.946 7 G CA 0.000 45.156 45.100 0.093 0.000 0.502 8 Y N 0.956 121.269 120.300 0.022 0.000 2.044 8 Y HA 0.364 4.886 4.550 -0.047 0.000 0.311 8 Y C -1.149 174.772 175.900 0.036 0.000 1.199 8 Y CA -1.391 56.646 58.100 -0.106 0.000 1.652 8 Y CB 0.558 38.913 38.460 -0.174 0.000 1.295 8 Y HN -0.013 nan 8.280 nan 0.000 0.373 9 R N 2.890 123.629 120.500 0.399 0.000 2.275 9 R HA 0.700 5.012 4.340 -0.046 0.000 0.326 9 R C -1.089 175.510 176.300 0.498 0.000 0.973 9 R CA -0.774 55.557 56.100 0.385 0.000 0.854 9 R CB 1.975 32.515 30.300 0.400 0.000 1.156 9 R HN 0.287 nan 8.270 nan 0.000 0.487 10 V N 4.623 124.707 119.914 0.283 0.000 2.577 10 V HA 0.650 4.742 4.120 -0.046 0.000 0.303 10 V C -1.561 174.593 176.094 0.099 0.000 1.042 10 V CA -0.696 61.776 62.300 0.287 0.000 0.872 10 V CB 1.393 33.260 31.823 0.072 0.000 0.998 10 V HN 0.498 nan 8.190 nan 0.000 0.423 11 F N 3.533 123.531 119.950 0.080 0.000 2.561 11 F HA 0.706 5.207 4.527 -0.044 0.000 0.321 11 F C 0.536 176.356 175.800 0.034 0.000 1.065 11 F CA -0.561 57.465 58.000 0.042 0.000 0.934 11 F CB 2.342 41.363 39.000 0.036 0.000 1.215 11 F HN 0.485 nan 8.300 nan 0.000 0.471 12 S N 0.416 116.222 115.700 0.177 0.000 2.489 12 S HA 0.670 5.112 4.470 -0.046 0.000 0.291 12 S C 0.377 175.050 174.600 0.122 0.000 1.151 12 S CA -0.253 58.015 58.200 0.114 0.000 1.082 12 S CB 1.208 64.439 63.200 0.052 0.000 1.019 12 S HN 0.758 nan 8.310 nan 0.000 0.492 13 A N 4.496 127.372 122.820 0.094 0.000 2.307 13 A HA 0.281 4.573 4.320 -0.046 0.000 0.218 13 A C 0.605 178.221 177.584 0.053 0.000 1.228 13 A CA -0.260 51.819 52.037 0.071 0.000 0.857 13 A CB -0.244 18.792 19.000 0.060 0.000 0.897 13 A HN 0.760 nan 8.150 nan 0.000 0.495 14 N N 0.399 119.129 118.700 0.049 0.000 2.530 14 N HA 0.188 4.900 4.740 -0.046 0.000 0.277 14 N C 0.985 176.518 175.510 0.038 0.000 1.168 14 N CA 0.785 53.857 53.050 0.037 0.000 0.979 14 N CB 1.474 39.977 38.487 0.027 0.000 1.141 14 N HN 0.363 nan 8.380 nan 0.000 0.459 15 S N -0.861 114.861 115.700 0.036 0.000 2.599 15 S HA 0.051 4.493 4.470 -0.046 0.000 0.236 15 S C 0.673 175.292 174.600 0.033 0.000 1.077 15 S CA -0.091 58.134 58.200 0.042 0.000 0.906 15 S CB -0.139 63.092 63.200 0.051 0.000 0.804 15 S HN 0.452 nan 8.310 nan 0.000 0.497 16 T N 3.102 117.670 114.554 0.024 0.000 2.853 16 T HA 0.509 4.831 4.350 -0.046 0.000 0.298 16 T C 0.949 175.655 174.700 0.010 0.000 0.978 16 T CA 0.380 62.489 62.100 0.015 0.000 1.152 16 T CB 1.179 70.053 68.868 0.009 0.000 0.914 16 T HN 0.469 nan 8.240 nan 0.000 0.539 17 A N 2.386 125.210 122.820 0.007 0.000 2.302 17 A HA 0.515 4.807 4.320 -0.046 0.000 0.219 17 A C 1.889 179.470 177.584 -0.006 0.000 1.243 17 A CA 0.364 52.402 52.037 0.003 0.000 0.856 17 A CB -0.309 18.694 19.000 0.005 0.000 0.893 17 A HN 0.883 nan 8.150 nan 0.000 0.491 18 A N -2.404 120.411 122.820 -0.009 0.000 2.287 18 A HA 0.166 4.458 4.320 -0.046 0.000 0.214 18 A C 1.510 179.079 177.584 -0.025 0.000 1.228 18 A CA 0.643 52.669 52.037 -0.017 0.000 0.939 18 A CB -0.644 18.347 19.000 -0.016 0.000 0.992 18 A HN 0.486 nan 8.150 nan 0.000 0.502 19 C N 0.815 120.105 119.300 -0.017 0.000 2.546 19 C HA 0.175 4.608 4.460 -0.046 0.000 0.275 19 C C 1.494 176.477 174.990 -0.012 0.000 1.393 19 C CA 1.570 60.578 59.018 -0.017 0.000 1.703 19 C CB -1.534 26.203 27.740 -0.004 0.000 1.710 19 C HN 0.534 nan 8.230 nan 0.000 0.581 20 T N -1.072 113.473 114.554 -0.014 0.000 3.132 20 T HA 0.059 4.381 4.350 -0.046 0.000 0.274 20 T C 1.524 176.207 174.700 -0.027 0.000 1.011 20 T CA -0.080 62.012 62.100 -0.014 0.000 0.899 20 T CB 0.047 68.911 68.868 -0.007 0.000 1.089 20 T HN 0.429 nan 8.240 nan 0.000 0.543 21 E N 1.551 121.729 120.200 -0.035 0.000 2.028 21 E HA -0.044 4.278 4.350 -0.046 0.000 0.191 21 E C 2.023 178.592 176.600 -0.052 0.000 0.988 21 E CA 0.863 57.237 56.400 -0.043 0.000 0.799 21 E CB -0.147 29.524 29.700 -0.048 0.000 0.755 21 E HN 0.338 nan 8.360 nan 0.000 0.447 22 L N 0.851 122.040 121.223 -0.058 0.000 2.083 22 L HA -0.113 4.200 4.340 -0.046 0.000 0.209 22 L C 2.167 179.000 176.870 -0.062 0.000 1.083 22 L CA 2.210 57.011 54.840 -0.065 0.000 0.752 22 L CB -0.632 41.388 42.059 -0.066 0.000 0.899 22 L HN 0.039 nan 8.230 nan 0.000 0.433 23 A N -0.702 122.089 122.820 -0.048 0.000 1.898 23 A HA -0.209 4.084 4.320 -0.046 0.000 0.216 23 A C 2.345 179.889 177.584 -0.067 0.000 1.181 23 A CA 1.676 53.684 52.037 -0.048 0.000 0.620 23 A CB -0.585 18.402 19.000 -0.023 0.000 0.819 23 A HN 0.411 nan 8.150 nan 0.000 0.442 24 K N -0.110 120.254 120.400 -0.059 0.000 2.044 24 K HA -0.160 4.132 4.320 -0.046 0.000 0.210 24 K C 2.198 178.753 176.600 -0.074 0.000 1.049 24 K CA 1.948 58.196 56.287 -0.065 0.000 0.927 24 K CB -0.253 32.217 32.500 -0.051 0.000 0.713 24 K HN 0.435 nan 8.250 nan 0.000 0.443 25 R N -0.204 120.253 120.500 -0.071 0.000 2.062 25 R HA -0.006 4.306 4.340 -0.046 0.000 0.231 25 R C 2.336 178.582 176.300 -0.091 0.000 1.136 25 R CA 1.801 57.858 56.100 -0.073 0.000 0.948 25 R CB -0.375 29.884 30.300 -0.068 0.000 0.845 25 R HN 0.196 nan 8.270 nan 0.000 0.430 26 I N 0.336 120.844 120.570 -0.104 0.000 2.118 26 I HA -0.373 3.769 4.170 -0.046 0.000 0.241 26 I C 2.444 178.457 176.117 -0.172 0.000 1.070 26 I CA 2.096 63.316 61.300 -0.133 0.000 1.327 26 I CB -0.654 37.264 38.000 -0.137 0.000 1.034 26 I HN 0.422 nan 8.210 nan 0.000 0.405 27 T N -1.419 113.031 114.554 -0.174 0.000 2.803 27 T HA -0.167 4.155 4.350 -0.046 0.000 0.269 27 T C 1.629 176.225 174.700 -0.174 0.000 1.052 27 T CA 1.170 63.144 62.100 -0.210 0.000 1.136 27 T CB -0.434 68.327 68.868 -0.180 0.000 0.864 27 T HN 0.356 nan 8.240 nan 0.000 0.467 28 E N 2.095 122.220 120.200 -0.125 0.000 2.058 28 E HA -0.149 4.173 4.350 -0.046 0.000 0.194 28 E C 2.423 178.964 176.600 -0.098 0.000 0.997 28 E CA 1.176 57.519 56.400 -0.096 0.000 0.801 28 E CB -0.360 29.297 29.700 -0.070 0.000 0.746 28 E HN 0.680 nan 8.360 nan 0.000 0.450 29 R N 0.216 120.652 120.500 -0.107 0.000 2.235 29 R HA 0.047 4.359 4.340 -0.046 0.000 0.213 29 R C 1.792 178.019 176.300 -0.122 0.000 1.059 29 R CA 0.403 56.447 56.100 -0.094 0.000 0.997 29 R CB 0.017 30.267 30.300 -0.082 0.000 0.884 29 R HN 0.075 nan 8.270 nan 0.000 0.462 30 L N -0.042 121.061 121.223 -0.199 0.000 2.592 30 L HA 0.210 4.523 4.340 -0.046 0.000 0.227 30 L C 1.371 178.115 176.870 -0.211 0.000 1.127 30 L CA 1.024 55.688 54.840 -0.293 0.000 0.884 30 L CB -0.625 41.057 42.059 -0.629 0.000 1.065 30 L HN 0.474 nan 8.230 nan 0.000 0.457 31 G N 0.198 108.915 108.800 -0.138 0.000 2.205 31 G HA2 -0.347 3.585 3.960 -0.046 0.000 0.269 31 G HA3 -0.347 3.585 3.960 -0.046 0.000 0.269 31 G C 0.758 175.597 174.900 -0.102 0.000 0.977 31 G CA 0.672 45.721 45.100 -0.086 0.000 0.652 31 G HN 0.623 nan 8.290 nan 0.000 0.539 32 A N -0.455 122.249 122.820 -0.194 0.000 2.313 32 A HA 0.702 4.994 4.320 -0.046 0.000 0.261 32 A C 0.297 177.792 177.584 -0.149 0.000 1.090 32 A CA 0.586 52.510 52.037 -0.188 0.000 0.807 32 A CB 0.532 19.306 19.000 -0.378 0.000 1.055 32 A HN 0.564 nan 8.150 nan 0.000 0.492 33 E N 0.119 120.246 120.200 -0.123 0.000 2.222 33 E HA 0.518 4.840 4.350 -0.046 0.000 0.267 33 E C -0.947 175.553 176.600 -0.167 0.000 0.884 33 E CA -0.546 55.782 56.400 -0.121 0.000 0.764 33 E CB 1.155 30.802 29.700 -0.088 0.000 1.169 33 E HN 0.609 nan 8.360 nan 0.000 0.413 34 L N 2.290 123.405 121.223 -0.179 0.000 2.506 34 L HA 0.141 4.454 4.340 -0.046 0.000 0.281 34 L C 1.014 177.652 176.870 -0.388 0.000 1.228 34 L CA 0.260 54.948 54.840 -0.252 0.000 0.850 34 L CB 0.264 42.214 42.059 -0.181 0.000 1.110 34 L HN 0.645 nan 8.230 nan 0.000 0.496 35 G N 2.309 110.637 108.800 -0.786 0.000 2.442 35 G HA2 0.188 4.120 3.960 -0.046 0.000 0.249 35 G HA3 0.188 4.120 3.960 -0.046 0.000 0.249 35 G C -0.404 174.133 174.900 -0.605 0.000 1.263 35 G CA -0.721 43.634 45.100 -1.242 0.000 0.846 35 G HN 0.580 nan 8.290 nan 0.000 0.555 36 K N 0.503 120.759 120.400 -0.240 0.000 2.322 36 K HA 0.404 4.696 4.320 -0.046 0.000 0.283 36 K C -0.503 176.160 176.600 0.106 0.000 1.042 36 K CA -0.303 55.959 56.287 -0.042 0.000 0.958 36 K CB 0.953 33.448 32.500 -0.008 0.000 0.984 36 K HN 0.781 nan 8.250 nan 0.000 0.473 37 S N -0.306 115.448 115.700 0.089 0.000 2.546 37 S HA 0.141 4.583 4.470 -0.046 0.000 0.303 37 S C -0.420 174.204 174.600 0.040 0.000 1.067 37 S CA -1.078 57.191 58.200 0.115 0.000 0.944 37 S CB -0.104 63.262 63.200 0.277 0.000 1.155 37 S HN 0.589 nan 8.310 nan 0.000 0.449 38 V N 0.733 120.625 119.914 -0.037 0.000 2.583 38 V HA 0.821 4.913 4.120 -0.046 0.000 0.287 38 V C -0.039 175.964 176.094 -0.151 0.000 1.051 38 V CA -0.494 61.754 62.300 -0.086 0.000 1.010 38 V CB 1.152 32.882 31.823 -0.155 0.000 0.988 38 V HN 0.842 nan 8.190 nan 0.000 0.478 39 V N 6.336 126.229 119.914 -0.035 0.000 2.276 39 V HA 0.377 4.470 4.120 -0.046 0.000 0.268 39 V C -0.085 176.076 176.094 0.111 0.000 1.032 39 V CA -0.494 61.802 62.300 -0.007 0.000 0.810 39 V CB -0.630 31.213 31.823 0.033 0.000 1.060 39 V HN 0.875 nan 8.190 nan 0.000 0.446 40 Y N 1.706 122.022 120.300 0.027 0.000 2.223 40 Y HA 0.340 4.863 4.550 -0.045 0.000 0.352 40 Y C 0.917 176.828 175.900 0.019 0.000 1.293 40 Y CA -0.646 57.467 58.100 0.021 0.000 1.601 40 Y CB 0.640 39.112 38.460 0.020 0.000 1.407 40 Y HN 0.351 nan 8.280 nan 0.000 0.639 41 Q N 1.172 121.093 119.800 0.201 0.000 2.269 41 Q HA 0.157 4.469 4.340 -0.046 0.000 0.263 41 Q C -1.043 174.997 176.000 0.067 0.000 0.983 41 Q CA -0.544 55.324 55.803 0.108 0.000 0.777 41 Q CB 2.193 30.970 28.738 0.066 0.000 1.273 41 Q HN 0.638 nan 8.270 nan 0.000 0.440 42 E N 0.756 120.997 120.200 0.068 0.000 2.410 42 E HA 0.012 4.335 4.350 -0.046 0.000 0.255 42 E C 1.139 177.747 176.600 0.012 0.000 1.194 42 E CA 0.395 56.813 56.400 0.031 0.000 0.955 42 E CB 0.792 30.517 29.700 0.042 0.000 0.988 42 E HN 0.691 nan 8.360 nan 0.000 0.461 43 T N -1.176 113.377 114.554 -0.002 0.000 2.833 43 T HA -0.190 4.132 4.350 -0.046 0.000 0.269 43 T C 1.106 175.808 174.700 0.003 0.000 1.054 43 T CA 1.323 63.420 62.100 -0.004 0.000 1.135 43 T CB -0.204 68.657 68.868 -0.011 0.000 0.869 43 T HN 0.405 nan 8.240 nan 0.000 0.466 44 N N 1.772 120.477 118.700 0.008 0.000 2.515 44 N HA 0.212 4.925 4.740 -0.046 0.000 0.185 44 N C 1.577 177.094 175.510 0.013 0.000 1.109 44 N CA 0.911 53.966 53.050 0.010 0.000 0.903 44 N CB -0.524 37.970 38.487 0.011 0.000 0.969 44 N HN 0.671 nan 8.380 nan 0.000 0.450 45 G N -0.564 108.246 108.800 0.017 0.000 2.259 45 G HA2 -0.266 3.667 3.960 -0.046 0.000 0.217 45 G HA3 -0.266 3.667 3.960 -0.046 0.000 0.217 45 G C -0.331 174.586 174.900 0.028 0.000 1.001 45 G CA -0.044 45.068 45.100 0.021 0.000 0.627 45 G HN 0.449 nan 8.290 nan 0.000 0.501 46 E N 1.649 121.867 120.200 0.030 0.000 2.481 46 E HA 0.330 4.653 4.350 -0.046 0.000 0.263 46 E C 0.221 176.853 176.600 0.053 0.000 0.992 46 E CA 0.818 57.239 56.400 0.036 0.000 0.938 46 E CB 0.395 30.116 29.700 0.036 0.000 0.933 46 E HN 0.240 nan 8.360 nan 0.000 0.453 47 T N 3.509 118.093 114.554 0.049 0.000 2.909 47 T HA 0.352 4.674 4.350 -0.046 0.000 0.289 47 T C 0.151 174.891 174.700 0.066 0.000 1.005 47 T CA -0.369 61.767 62.100 0.060 0.000 1.084 47 T CB 0.675 69.568 68.868 0.042 0.000 0.975 47 T HN 0.290 nan 8.240 nan 0.000 0.509 48 R N 1.102 121.651 120.500 0.080 0.000 2.673 48 R HA 0.687 4.999 4.340 -0.046 0.000 0.281 48 R C -1.671 174.582 176.300 -0.077 0.000 0.991 48 R CA -0.767 55.355 56.100 0.036 0.000 0.896 48 R CB 2.265 32.643 30.300 0.129 0.000 1.201 48 R HN 0.363 nan 8.270 nan 0.000 0.457 49 V N 1.753 121.601 119.914 -0.110 0.000 2.709 49 V HA 0.410 4.502 4.120 -0.046 0.000 0.308 49 V C -0.549 175.441 176.094 -0.172 0.000 1.062 49 V CA -0.762 61.455 62.300 -0.139 0.000 0.901 49 V CB 2.165 33.954 31.823 -0.057 0.000 1.003 49 V HN 0.656 nan 8.190 nan 0.000 0.425 50 E N 3.182 123.259 120.200 -0.206 0.000 2.241 50 E HA 0.471 4.794 4.350 -0.046 0.000 0.263 50 E C -1.658 174.897 176.600 -0.075 0.000 0.882 50 E CA -0.721 55.585 56.400 -0.157 0.000 0.769 50 E CB 2.138 31.703 29.700 -0.225 0.000 1.185 50 E HN 0.543 nan 8.360 nan 0.000 0.415 51 I N 4.460 125.002 120.570 -0.047 0.000 2.337 51 I HA 0.079 4.222 4.170 -0.046 0.000 0.291 51 I C 1.259 177.404 176.117 0.047 0.000 1.046 51 I CA -0.001 61.305 61.300 0.011 0.000 1.324 51 I CB 0.678 38.627 38.000 -0.084 0.000 1.409 51 I HN 0.102 nan 8.210 nan 0.000 0.494 52 K N 6.737 127.199 120.400 0.104 0.000 2.520 52 K HA 0.153 4.445 4.320 -0.046 0.000 0.205 52 K C -0.116 176.536 176.600 0.088 0.000 1.035 52 K CA 0.106 56.436 56.287 0.073 0.000 1.188 52 K CB -0.356 32.179 32.500 0.058 0.000 0.894 52 K HN 0.785 nan 8.250 nan 0.000 0.497 53 E N -1.895 118.378 120.200 0.121 0.000 2.407 53 E HA 0.222 4.545 4.350 -0.046 0.000 0.279 53 E C -1.251 175.407 176.600 0.097 0.000 1.012 53 E CA -0.741 55.727 56.400 0.113 0.000 0.800 53 E CB 0.943 30.729 29.700 0.143 0.000 1.276 53 E HN -0.179 nan 8.360 nan 0.000 0.452 54 S N 0.334 116.075 115.700 0.069 0.000 2.549 54 S HA 0.192 4.635 4.470 -0.046 0.000 0.279 54 S C 0.200 174.832 174.600 0.054 0.000 1.321 54 S CA -0.276 57.949 58.200 0.042 0.000 1.054 54 S CB 0.964 64.182 63.200 0.030 0.000 0.899 54 S HN 0.430 nan 8.310 nan 0.000 0.497 55 V N 4.972 124.895 119.914 0.015 0.000 3.562 55 V HA 0.227 4.320 4.120 -0.046 0.000 0.270 55 V C 0.584 176.672 176.094 -0.009 0.000 1.418 55 V CA -0.219 62.083 62.300 0.005 0.000 1.033 55 V CB -0.028 31.759 31.823 -0.060 0.000 0.820 55 V HN 0.744 nan 8.190 nan 0.000 0.441 56 R N 1.782 122.274 120.500 -0.015 0.000 4.082 56 R HA -0.140 4.172 4.340 -0.046 0.000 0.210 56 R C 1.451 177.743 176.300 -0.014 0.000 0.488 56 R CA 1.144 57.232 56.100 -0.019 0.000 0.946 56 R CB -1.250 29.042 30.300 -0.012 0.000 0.976 56 R HN 0.715 nan 8.270 nan 0.000 0.301 57 G N 1.893 110.678 108.800 -0.025 0.000 2.179 57 G HA2 -0.305 3.627 3.960 -0.046 0.000 0.260 57 G HA3 -0.305 3.627 3.960 -0.046 0.000 0.260 57 G C 0.171 175.059 174.900 -0.020 0.000 0.977 57 G CA 0.234 45.319 45.100 -0.024 0.000 0.641 57 G HN 0.584 nan 8.290 nan 0.000 0.533 58 Q N 0.216 120.009 119.800 -0.011 0.000 2.205 58 Q HA 0.417 4.730 4.340 -0.046 0.000 0.249 58 Q C -0.938 175.054 176.000 -0.013 0.000 0.948 58 Q CA -0.750 55.058 55.803 0.008 0.000 0.895 58 Q CB 1.058 29.826 28.738 0.049 0.000 1.249 58 Q HN 0.295 nan 8.270 nan 0.000 0.458 59 D N 1.992 122.393 120.400 0.002 0.000 2.313 59 D HA 0.287 4.900 4.640 -0.046 0.000 0.239 59 D C -0.342 175.917 176.300 -0.068 0.000 1.142 59 D CA -0.033 53.928 54.000 -0.064 0.000 0.847 59 D CB 0.900 41.662 40.800 -0.063 0.000 1.082 59 D HN 0.233 nan 8.370 nan 0.000 0.480 60 I N 2.062 122.531 120.570 -0.169 0.000 2.441 60 I HA 0.365 4.507 4.170 -0.046 0.000 0.295 60 I C -0.207 175.773 176.117 -0.228 0.000 0.994 60 I CA -0.828 60.428 61.300 -0.073 0.000 1.144 60 I CB 0.859 38.811 38.000 -0.080 0.000 1.314 60 I HN 0.117 nan 8.210 nan 0.000 0.445 61 F N 5.562 125.616 119.950 0.173 0.000 2.402 61 F HA 0.514 5.014 4.527 -0.045 0.000 0.355 61 F C 0.501 176.390 175.800 0.148 0.000 1.123 61 F CA -0.449 57.632 58.000 0.136 0.000 1.021 61 F CB 1.206 40.281 39.000 0.125 0.000 1.160 61 F HN 0.182 nan 8.300 nan 0.000 0.451 62 I N 4.675 125.384 120.570 0.233 0.000 2.440 62 I HA 0.374 4.517 4.170 -0.046 0.000 0.294 62 I C -0.239 175.980 176.117 0.170 0.000 0.995 62 I CA -0.546 60.865 61.300 0.186 0.000 1.306 62 I CB 1.361 39.420 38.000 0.098 0.000 1.407 62 I HN 0.415 nan 8.210 nan 0.000 0.501 63 I N 5.400 126.054 120.570 0.140 0.000 2.433 63 I HA 0.364 4.507 4.170 -0.046 0.000 0.292 63 I C -0.578 175.586 176.117 0.077 0.000 1.001 63 I CA -0.705 60.652 61.300 0.095 0.000 1.119 63 I CB 1.590 39.626 38.000 0.060 0.000 1.289 63 I HN 0.439 nan 8.210 nan 0.000 0.438 64 Q N 4.523 124.366 119.800 0.070 0.000 2.285 64 Q HA 0.446 4.759 4.340 -0.046 0.000 0.269 64 Q C -0.782 175.251 176.000 0.055 0.000 1.030 64 Q CA -0.536 55.302 55.803 0.059 0.000 0.788 64 Q CB 2.801 31.574 28.738 0.059 0.000 1.266 64 Q HN 0.819 nan 8.270 nan 0.000 0.438 65 T N -0.743 113.837 114.554 0.043 0.000 2.918 65 T HA 0.792 5.115 4.350 -0.046 0.000 0.286 65 T C 0.293 175.022 174.700 0.048 0.000 1.026 65 T CA -0.866 61.264 62.100 0.049 0.000 1.031 65 T CB 1.065 69.945 68.868 0.021 0.000 1.046 65 T HN 0.497 nan 8.240 nan 0.000 0.479 66 I N -0.095 120.522 120.570 0.078 0.000 2.355 66 I HA 0.588 4.731 4.170 -0.046 0.000 0.288 66 I C -2.831 173.315 176.117 0.048 0.000 0.999 66 I CA -2.431 58.908 61.300 0.065 0.000 1.163 66 I CB 1.720 39.767 38.000 0.079 0.000 1.316 66 I HN 0.374 nan 8.210 nan 0.000 0.454 67 P HA 0.383 nan 4.420 nan 0.000 0.195 67 P C 0.022 177.322 177.300 0.002 0.000 1.887 67 P CA -0.434 62.669 63.100 0.005 0.000 1.161 67 P CB 1.307 33.008 31.700 0.001 0.000 1.759 68 R N 1.396 121.895 120.500 -0.003 0.000 1.354 68 R HA -0.184 4.128 4.340 -0.046 0.000 0.055 68 R C 0.001 176.295 176.300 -0.011 0.000 0.949 68 R CA 2.200 58.293 56.100 -0.012 0.000 1.971 68 R CB -2.625 27.669 30.300 -0.010 0.000 0.284 68 R HN 0.386 nan 8.270 nan 0.000 0.723 69 D N 1.557 121.956 120.400 -0.001 0.000 2.545 69 D HA 0.117 4.729 4.640 -0.046 0.000 0.227 69 D C 1.216 177.522 176.300 0.010 0.000 1.150 69 D CA 0.762 54.765 54.000 0.006 0.000 1.046 69 D CB 0.398 41.205 40.800 0.012 0.000 1.098 69 D HN 0.232 nan 8.370 nan 0.000 0.502 70 V N 4.326 124.239 119.914 -0.002 0.000 2.453 70 V HA -0.207 3.885 4.120 -0.046 0.000 0.247 70 V C 1.751 177.874 176.094 0.049 0.000 1.048 70 V CA 1.326 63.622 62.300 -0.006 0.000 1.049 70 V CB -0.207 31.557 31.823 -0.098 0.000 0.672 70 V HN 0.422 nan 8.190 nan 0.000 0.457 71 N N 0.218 118.964 118.700 0.076 0.000 2.192 71 N HA -0.154 4.559 4.740 -0.046 0.000 0.188 71 N C 1.773 177.314 175.510 0.053 0.000 1.013 71 N CA 2.124 55.232 53.050 0.097 0.000 0.863 71 N CB -0.587 37.950 38.487 0.085 0.000 0.990 71 N HN 0.522 nan 8.380 nan 0.000 0.430 72 T N 0.332 114.909 114.554 0.038 0.000 2.937 72 T HA 0.147 4.470 4.350 -0.046 0.000 0.260 72 T C 1.940 176.657 174.700 0.028 0.000 1.051 72 T CA 0.783 62.901 62.100 0.030 0.000 1.141 72 T CB -0.152 68.732 68.868 0.028 0.000 0.879 72 T HN 0.297 nan 8.240 nan 0.000 0.459 73 A N 1.551 124.387 122.820 0.027 0.000 1.986 73 A HA -0.091 4.202 4.320 -0.046 0.000 0.220 73 A C 2.580 180.176 177.584 0.020 0.000 1.171 73 A CA 1.920 53.971 52.037 0.023 0.000 0.640 73 A CB -0.986 18.024 19.000 0.017 0.000 0.811 73 A HN 0.490 nan 8.150 nan 0.000 0.451 74 V N -2.995 116.932 119.914 0.022 0.000 2.488 74 V HA -0.140 3.952 4.120 -0.046 0.000 0.246 74 V C 2.134 178.236 176.094 0.012 0.000 1.046 74 V CA 1.803 64.110 62.300 0.012 0.000 1.053 74 V CB -0.615 31.215 31.823 0.012 0.000 0.679 74 V HN 0.406 nan 8.190 nan 0.000 0.458 75 M N 0.410 120.018 119.600 0.013 0.000 2.098 75 M HA -0.054 4.398 4.480 -0.046 0.000 0.262 75 M C 2.261 178.572 176.300 0.017 0.000 1.072 75 M CA 2.004 57.309 55.300 0.007 0.000 1.133 75 M CB -1.346 31.258 32.600 0.006 0.000 1.344 75 M HN 0.476 nan 8.290 nan 0.000 0.414 76 E N 0.502 120.716 120.200 0.024 0.000 2.136 76 E HA -0.275 4.048 4.350 -0.046 0.000 0.208 76 E C 1.950 178.568 176.600 0.031 0.000 1.035 76 E CA 1.564 57.981 56.400 0.028 0.000 0.838 76 E CB -0.354 29.366 29.700 0.032 0.000 0.748 76 E HN 0.211 nan 8.360 nan 0.000 0.459 77 L N 0.849 122.092 121.223 0.034 0.000 1.973 77 L HA -0.156 4.157 4.340 -0.046 0.000 0.208 77 L C 2.155 179.053 176.870 0.045 0.000 1.073 77 L CA 1.561 56.426 54.840 0.043 0.000 0.746 77 L CB -0.738 41.350 42.059 0.050 0.000 0.891 77 L HN 0.130 nan 8.230 nan 0.000 0.433 78 L N -0.781 120.466 121.223 0.041 0.000 1.990 78 L HA -0.308 4.004 4.340 -0.046 0.000 0.213 78 L C 2.584 179.488 176.870 0.056 0.000 1.072 78 L CA 1.926 56.790 54.840 0.040 0.000 0.755 78 L CB -0.574 41.487 42.059 0.004 0.000 0.889 78 L HN 0.298 nan 8.230 nan 0.000 0.432 79 I N -0.882 119.713 120.570 0.042 0.000 2.151 79 I HA -0.399 3.744 4.170 -0.046 0.000 0.243 79 I C 2.654 178.815 176.117 0.074 0.000 1.080 79 I CA 1.755 63.096 61.300 0.069 0.000 1.339 79 I CB -0.186 37.838 38.000 0.040 0.000 1.039 79 I HN 0.382 nan 8.210 nan 0.000 0.409 80 M N 0.463 120.083 119.600 0.034 0.000 2.117 80 M HA -0.209 4.243 4.480 -0.046 0.000 0.262 80 M C 2.411 178.697 176.300 -0.023 0.000 1.065 80 M CA 2.167 57.463 55.300 -0.007 0.000 1.114 80 M CB -0.127 32.469 32.600 -0.008 0.000 1.361 80 M HN 0.262 nan 8.290 nan 0.000 0.408 81 A N -0.489 122.339 122.820 0.015 0.000 1.865 81 A HA -0.261 4.032 4.320 -0.046 0.000 0.217 81 A C 1.969 179.571 177.584 0.031 0.000 1.191 81 A CA 1.836 53.876 52.037 0.006 0.000 0.623 81 A CB -1.461 17.562 19.000 0.039 0.000 0.826 81 A HN 0.711 nan 8.150 nan 0.000 0.444 82 Y N 0.523 120.794 120.300 -0.049 0.000 2.224 82 Y HA -0.103 4.419 4.550 -0.047 0.000 0.289 82 Y C 2.671 178.538 175.900 -0.056 0.000 1.146 82 Y CA 1.008 59.083 58.100 -0.042 0.000 1.182 82 Y CB -0.495 37.949 38.460 -0.026 0.000 0.983 82 Y HN 0.314 nan 8.280 nan 0.000 0.524 83 A N -0.505 122.291 122.820 -0.041 0.000 1.968 83 A HA -0.088 4.205 4.320 -0.046 0.000 0.217 83 A C 2.235 179.717 177.584 -0.170 0.000 1.169 83 A CA 1.474 53.435 52.037 -0.126 0.000 0.638 83 A CB -0.906 18.050 19.000 -0.074 0.000 0.812 83 A HN 0.509 nan 8.150 nan 0.000 0.446 84 L N -0.832 120.289 121.223 -0.170 0.000 2.156 84 L HA -0.109 4.204 4.340 -0.046 0.000 0.208 84 L C 2.520 179.287 176.870 -0.172 0.000 1.095 84 L CA 1.608 56.328 54.840 -0.200 0.000 0.770 84 L CB -0.306 41.611 42.059 -0.237 0.000 0.914 84 L HN 0.457 nan 8.230 nan 0.000 0.439 85 K N 0.067 120.367 120.400 -0.167 0.000 2.057 85 K HA -0.163 4.129 4.320 -0.046 0.000 0.207 85 K C 1.930 178.409 176.600 -0.202 0.000 1.049 85 K CA 1.942 58.130 56.287 -0.165 0.000 0.931 85 K CB -0.072 32.340 32.500 -0.147 0.000 0.714 85 K HN 0.169 nan 8.250 nan 0.000 0.440 86 T N 0.459 114.844 114.554 -0.282 0.000 2.788 86 T HA -0.077 4.246 4.350 -0.046 0.000 0.268 86 T C 1.812 176.417 174.700 -0.158 0.000 1.044 86 T CA 1.158 63.109 62.100 -0.249 0.000 1.139 86 T CB -0.284 68.406 68.868 -0.296 0.000 0.867 86 T HN 0.380 nan 8.240 nan 0.000 0.454 87 A N 0.189 122.921 122.820 -0.146 0.000 2.239 87 A HA 0.247 4.539 4.320 -0.046 0.000 0.209 87 A C 1.373 178.902 177.584 -0.092 0.000 1.171 87 A CA 0.262 52.233 52.037 -0.109 0.000 0.768 87 A CB -1.063 17.868 19.000 -0.115 0.000 0.790 87 A HN 0.669 nan 8.150 nan 0.000 0.478 88 C N -1.887 117.353 119.300 -0.100 0.000 4.674 88 C HA -0.037 4.396 4.460 -0.046 0.000 0.304 88 C C 1.079 176.024 174.990 -0.075 0.000 1.240 88 C CA -0.767 58.203 59.018 -0.080 0.000 2.187 88 C CB -3.210 24.494 27.740 -0.060 0.000 1.202 88 C HN 1.177 nan 8.230 nan 0.000 0.756 89 A N 0.379 123.143 122.820 -0.094 0.000 2.488 89 A HA 0.473 4.766 4.320 -0.046 0.000 0.249 89 A C 1.352 178.888 177.584 -0.079 0.000 1.083 89 A CA 0.612 52.594 52.037 -0.091 0.000 0.768 89 A CB 0.346 19.274 19.000 -0.121 0.000 1.017 89 A HN 0.718 nan 8.150 nan 0.000 0.496 90 R N 2.233 122.692 120.500 -0.068 0.000 2.070 90 R HA -0.057 4.255 4.340 -0.046 0.000 0.227 90 R C -0.074 176.177 176.300 -0.081 0.000 1.147 90 R CA 1.446 57.507 56.100 -0.065 0.000 0.924 90 R CB -0.122 30.145 30.300 -0.056 0.000 0.827 90 R HN 0.894 nan 8.270 nan 0.000 0.431 91 N N 0.180 118.819 118.700 -0.101 0.000 2.342 91 N HA 0.303 5.016 4.740 -0.046 0.000 0.293 91 N C -1.264 174.145 175.510 -0.169 0.000 1.026 91 N CA -0.434 52.539 53.050 -0.128 0.000 0.857 91 N CB 2.144 40.550 38.487 -0.135 0.000 1.256 91 N HN 0.094 nan 8.380 nan 0.000 0.484 92 I N 3.454 123.927 120.570 -0.162 0.000 2.359 92 I HA 0.344 4.487 4.170 -0.046 0.000 0.284 92 I C -0.779 175.234 176.117 -0.173 0.000 1.018 92 I CA -0.591 60.607 61.300 -0.171 0.000 1.173 92 I CB 0.895 38.813 38.000 -0.138 0.000 1.326 92 I HN 0.302 nan 8.210 nan 0.000 0.462 93 I N 5.570 126.019 120.570 -0.203 0.000 2.339 93 I HA 0.388 4.531 4.170 -0.046 0.000 0.290 93 I C 0.814 176.919 176.117 -0.019 0.000 0.994 93 I CA -0.035 61.190 61.300 -0.125 0.000 1.191 93 I CB 1.589 39.481 38.000 -0.180 0.000 1.343 93 I HN 0.550 nan 8.210 nan 0.000 0.458 94 G N 5.999 114.774 108.800 -0.042 0.000 2.338 94 G HA2 0.489 4.422 3.960 -0.046 0.000 0.295 94 G HA3 0.489 4.422 3.960 -0.046 0.000 0.295 94 G C -0.448 174.487 174.900 0.059 0.000 1.132 94 G CA -0.316 44.807 45.100 0.038 0.000 0.922 94 G HN 0.381 nan 8.290 nan 0.000 0.427 95 V N 4.392 124.372 119.914 0.109 0.000 2.320 95 V HA 0.278 4.371 4.120 -0.046 0.000 0.265 95 V C -0.264 175.887 176.094 0.094 0.000 1.048 95 V CA -0.410 61.946 62.300 0.093 0.000 0.865 95 V CB 0.496 32.377 31.823 0.098 0.000 1.043 95 V HN 0.602 nan 8.190 nan 0.000 0.474 96 I N 7.542 128.176 120.570 0.107 0.000 2.555 96 I HA 0.332 4.475 4.170 -0.046 0.000 0.275 96 I C -1.777 174.429 176.117 0.148 0.000 1.082 96 I CA -1.582 59.804 61.300 0.143 0.000 1.167 96 I CB 1.512 39.661 38.000 0.248 0.000 1.312 96 I HN 0.343 nan 8.210 nan 0.000 0.493 97 P HA -0.206 nan 4.420 nan 0.000 0.211 97 P C 0.006 177.497 177.300 0.318 0.000 1.179 97 P CA 1.254 64.463 63.100 0.182 0.000 0.910 97 P CB 0.037 31.818 31.700 0.134 0.000 0.785 98 Y N 0.320 120.708 120.300 0.147 0.000 2.383 98 Y HA 0.359 4.884 4.550 -0.040 0.000 0.344 98 Y C -0.657 175.251 175.900 0.013 0.000 0.986 98 Y CA -1.919 56.152 58.100 -0.049 0.000 1.175 98 Y CB -0.568 37.849 38.460 -0.070 0.000 1.152 98 Y HN -0.201 nan 8.280 nan 0.000 0.511 99 F N 10.487 130.101 119.950 -0.561 0.000 2.444 99 F HA 0.399 4.897 4.527 -0.048 0.000 0.360 99 F C -1.959 173.318 175.800 -0.872 0.000 1.106 99 F CA -2.265 55.449 58.000 -0.477 0.000 1.170 99 F CB 0.528 39.440 39.000 -0.147 0.000 1.113 99 F HN 0.460 nan 8.300 nan 0.000 0.521 100 P HA 0.016 nan 4.420 nan 0.000 0.274 100 P C -0.595 176.464 177.300 -0.402 0.000 1.256 100 P CA 0.211 62.854 63.100 -0.762 0.000 0.795 100 P CB 0.512 31.953 31.700 -0.431 0.000 1.038 101 Y N -1.565 118.588 120.300 -0.245 0.000 4.656 101 Y HA -0.298 4.227 4.550 -0.042 0.000 0.221 101 Y C 1.997 177.902 175.900 0.008 0.000 1.045 101 Y CA 1.378 59.422 58.100 -0.095 0.000 1.926 101 Y CB -2.879 35.522 38.460 -0.098 0.000 1.618 101 Y HN 0.421 nan 8.280 nan 0.000 0.615 102 S N -1.231 114.519 115.700 0.083 0.000 2.453 102 S HA -0.148 4.294 4.470 -0.046 0.000 0.231 102 S C 1.676 176.361 174.600 0.142 0.000 1.005 102 S CA 1.161 59.488 58.200 0.212 0.000 0.949 102 S CB -0.055 63.263 63.200 0.196 0.000 0.774 102 S HN 0.514 nan 8.310 nan 0.000 0.510 103 K N 1.501 121.903 120.400 0.004 0.000 2.288 103 K HA 0.098 4.390 4.320 -0.046 0.000 0.201 103 K C 1.309 177.963 176.600 0.090 0.000 1.048 103 K CA 0.693 56.923 56.287 -0.095 0.000 0.956 103 K CB -0.120 32.297 32.500 -0.138 0.000 0.746 103 K HN 0.522 nan 8.250 nan 0.000 0.461 104 Q N 0.523 120.412 119.800 0.148 0.000 2.639 104 Q HA 0.057 4.370 4.340 -0.046 0.000 0.301 104 Q C 0.440 176.570 176.000 0.217 0.000 1.029 104 Q CA 0.172 56.080 55.803 0.175 0.000 0.936 104 Q CB 0.301 29.163 28.738 0.207 0.000 1.354 104 Q HN 0.289 nan 8.270 nan 0.000 0.417 105 S N -1.153 114.711 115.700 0.273 0.000 2.499 105 S HA 0.073 4.515 4.470 -0.046 0.000 0.225 105 S C 0.669 175.456 174.600 0.312 0.000 1.050 105 S CA -0.251 58.191 58.200 0.404 0.000 0.928 105 S CB 0.380 63.852 63.200 0.453 0.000 0.803 105 S HN 0.182 nan 8.310 nan 0.000 0.506 106 K N 0.791 121.322 120.400 0.218 0.000 2.120 106 K HA 0.407 4.700 4.320 -0.046 0.000 0.245 106 K C -0.459 176.196 176.600 0.091 0.000 1.024 106 K CA -0.371 56.001 56.287 0.142 0.000 0.906 106 K CB 0.406 32.977 32.500 0.119 0.000 1.051 106 K HN 0.248 nan 8.250 nan 0.000 0.491 107 M N 1.989 121.622 119.600 0.055 0.000 2.129 107 M HA 0.160 4.613 4.480 -0.046 0.000 0.348 107 M C 0.394 176.716 176.300 0.036 0.000 1.116 107 M CA -0.465 54.853 55.300 0.031 0.000 1.022 107 M CB 0.839 33.443 32.600 0.006 0.000 1.599 107 M HN 0.458 nan 8.290 nan 0.000 0.449 108 R N 3.571 124.093 120.500 0.037 0.000 2.027 108 R HA 0.217 4.529 4.340 -0.046 0.000 0.191 108 R C 0.796 177.109 176.300 0.023 0.000 1.221 108 R CA 0.915 57.035 56.100 0.034 0.000 1.133 108 R CB -0.904 29.418 30.300 0.037 0.000 0.770 108 R HN 0.532 nan 8.270 nan 0.000 0.515 109 K N 0.345 120.757 120.400 0.019 0.000 3.844 109 K HA 0.253 4.545 4.320 -0.046 0.000 0.187 109 K C 1.755 178.360 176.600 0.007 0.000 1.145 109 K CA 0.075 56.370 56.287 0.013 0.000 1.712 109 K CB -0.226 32.282 32.500 0.013 0.000 2.385 109 K HN -0.011 nan 8.250 nan 0.000 0.570 110 R N 0.684 121.186 120.500 0.004 0.000 2.319 110 R HA 0.118 4.431 4.340 -0.046 0.000 0.204 110 R C 0.926 177.224 176.300 -0.004 0.000 0.954 110 R CA 0.157 56.256 56.100 -0.001 0.000 1.066 110 R CB -0.431 29.868 30.300 -0.002 0.000 0.991 110 R HN 0.529 nan 8.270 nan 0.000 0.486 111 G N -0.142 108.658 108.800 0.001 0.000 2.466 111 G HA2 -0.031 3.902 3.960 -0.046 0.000 0.204 111 G HA3 -0.031 3.902 3.960 -0.046 0.000 0.204 111 G C -0.366 174.526 174.900 -0.012 0.000 1.600 111 G CA 0.384 45.483 45.100 -0.001 0.000 1.038 111 G HN 0.389 nan 8.290 nan 0.000 0.515 112 S N -2.262 113.431 115.700 -0.012 0.000 2.567 112 S HA 0.409 4.852 4.470 -0.046 0.000 0.270 112 S C -0.609 173.973 174.600 -0.031 0.000 1.152 112 S CA -0.800 57.380 58.200 -0.034 0.000 0.835 112 S CB 1.261 64.429 63.200 -0.053 0.000 1.115 112 S HN 0.536 nan 8.310 nan 0.000 0.459 113 I N 3.252 123.781 120.570 -0.069 0.000 2.366 113 I HA 0.061 4.204 4.170 -0.046 0.000 0.302 113 I C 1.737 177.795 176.117 -0.099 0.000 1.194 113 I CA -0.348 60.902 61.300 -0.083 0.000 1.667 113 I CB 0.241 38.117 38.000 -0.206 0.000 1.501 113 I HN 0.706 nan 8.210 nan 0.000 0.776 114 V N 1.902 121.794 119.914 -0.038 0.000 3.078 114 V HA -0.209 3.884 4.120 -0.046 0.000 0.265 114 V C 2.052 178.111 176.094 -0.058 0.000 1.122 114 V CA 1.513 63.758 62.300 -0.092 0.000 1.141 114 V CB -0.342 31.392 31.823 -0.148 0.000 0.735 114 V HN 0.894 nan 8.190 nan 0.000 0.498 115 C N 0.608 119.959 119.300 0.085 0.000 2.435 115 C HA -0.050 4.383 4.460 -0.046 0.000 0.279 115 C C 2.700 177.784 174.990 0.155 0.000 1.321 115 C CA 1.623 60.792 59.018 0.253 0.000 1.752 115 C CB -0.820 27.209 27.740 0.481 0.000 1.959 115 C HN 0.814 nan 8.230 nan 0.000 0.500 116 K N 0.594 120.913 120.400 -0.136 0.000 2.044 116 K HA -0.057 4.235 4.320 -0.046 0.000 0.204 116 K C 1.867 178.332 176.600 -0.226 0.000 1.049 116 K CA 1.530 57.607 56.287 -0.351 0.000 0.945 116 K CB -0.847 31.239 32.500 -0.690 0.000 0.724 116 K HN 0.355 nan 8.250 nan 0.000 0.440 117 L N 0.891 121.999 121.223 -0.191 0.000 1.997 117 L HA -0.168 4.144 4.340 -0.046 0.000 0.216 117 L C 2.067 178.863 176.870 -0.123 0.000 1.074 117 L CA 1.832 56.580 54.840 -0.154 0.000 0.763 117 L CB -0.999 40.964 42.059 -0.160 0.000 0.890 117 L HN 0.399 nan 8.230 nan 0.000 0.434 118 L N -0.058 121.101 121.223 -0.106 0.000 2.046 118 L HA -0.086 4.226 4.340 -0.046 0.000 0.208 118 L C 2.480 179.380 176.870 0.050 0.000 1.077 118 L CA 2.106 56.919 54.840 -0.046 0.000 0.747 118 L CB -1.160 40.867 42.059 -0.053 0.000 0.896 118 L HN 0.339 nan 8.230 nan 0.000 0.432 119 A N -1.997 120.802 122.820 -0.035 0.000 2.067 119 A HA -0.125 4.167 4.320 -0.046 0.000 0.219 119 A C 2.363 179.857 177.584 -0.150 0.000 1.158 119 A CA 1.706 53.575 52.037 -0.280 0.000 0.661 119 A CB -0.614 17.730 19.000 -1.092 0.000 0.801 119 A HN 0.527 nan 8.150 nan 0.000 0.452 120 S N -0.577 115.062 115.700 -0.102 0.000 2.362 120 S HA -0.032 4.410 4.470 -0.046 0.000 0.221 120 S C 2.001 176.622 174.600 0.035 0.000 1.032 120 S CA 1.446 59.621 58.200 -0.042 0.000 0.973 120 S CB -0.309 62.848 63.200 -0.072 0.000 0.849 120 S HN 0.605 nan 8.310 nan 0.000 0.465 121 M N 0.669 120.280 119.600 0.018 0.000 2.175 121 M HA -0.036 4.416 4.480 -0.046 0.000 0.264 121 M C 1.724 178.073 176.300 0.083 0.000 1.063 121 M CA 0.955 56.267 55.300 0.020 0.000 1.119 121 M CB -0.526 32.059 32.600 -0.024 0.000 1.377 121 M HN 0.204 nan 8.290 nan 0.000 0.415 122 L N 0.623 121.941 121.223 0.158 0.000 2.081 122 L HA -0.183 4.130 4.340 -0.046 0.000 0.212 122 L C 2.748 179.790 176.870 0.287 0.000 1.080 122 L CA 2.159 57.153 54.840 0.256 0.000 0.754 122 L CB -1.473 40.850 42.059 0.440 0.000 0.893 122 L HN 0.271 nan 8.230 nan 0.000 0.433 123 A N -1.639 121.402 122.820 0.368 0.000 1.898 123 A HA -0.122 4.170 4.320 -0.046 0.000 0.214 123 A C 2.316 180.010 177.584 0.185 0.000 1.183 123 A CA 0.939 53.197 52.037 0.369 0.000 0.622 123 A CB -0.283 18.987 19.000 0.450 0.000 0.824 123 A HN 0.179 nan 8.150 nan 0.000 0.444 124 K N 0.184 120.663 120.400 0.132 0.000 2.044 124 K HA -0.132 4.160 4.320 -0.046 0.000 0.210 124 K C 2.058 178.722 176.600 0.107 0.000 1.049 124 K CA 1.451 57.788 56.287 0.084 0.000 0.927 124 K CB -0.761 31.753 32.500 0.023 0.000 0.713 124 K HN 0.443 nan 8.250 nan 0.000 0.443 125 A N 0.205 123.082 122.820 0.096 0.000 2.225 125 A HA 0.072 4.364 4.320 -0.046 0.000 0.215 125 A C 0.920 178.620 177.584 0.193 0.000 1.164 125 A CA 1.242 53.378 52.037 0.165 0.000 0.710 125 A CB -0.492 18.566 19.000 0.098 0.000 0.780 125 A HN 0.420 nan 8.150 nan 0.000 0.473 126 G N -1.518 107.355 108.800 0.121 0.000 2.643 126 G HA2 -0.040 3.892 3.960 -0.046 0.000 0.280 126 G HA3 -0.040 3.892 3.960 -0.046 0.000 0.280 126 G C -0.621 174.255 174.900 -0.040 0.000 1.120 126 G CA 0.008 45.136 45.100 0.047 0.000 1.165 126 G HN 0.589 nan 8.290 nan 0.000 0.540 127 L N 0.965 122.119 121.223 -0.115 0.000 2.305 127 L HA 0.659 4.972 4.340 -0.046 0.000 0.284 127 L C 1.608 178.122 176.870 -0.594 0.000 1.013 127 L CA 0.343 54.994 54.840 -0.314 0.000 0.819 127 L CB 1.598 43.467 42.059 -0.316 0.000 1.227 127 L HN 0.292 nan 8.230 nan 0.000 0.417 128 T N 2.342 116.661 114.554 -0.391 0.000 2.777 128 T HA -0.042 4.281 4.350 -0.046 0.000 0.266 128 T C -0.076 174.419 174.700 -0.342 0.000 1.040 128 T CA 1.742 63.675 62.100 -0.278 0.000 1.141 128 T CB -0.207 68.586 68.868 -0.125 0.000 0.868 128 T HN 0.822 nan 8.240 nan 0.000 0.444 129 H N -1.532 117.199 119.070 -0.564 0.000 2.969 129 H HA 0.484 5.010 4.556 -0.051 0.000 0.304 129 H C -1.642 173.626 175.328 -0.100 0.000 1.400 129 H CA -1.434 54.446 56.048 -0.280 0.000 1.182 129 H CB 0.478 30.272 29.762 0.053 0.000 1.865 129 H HN 0.126 nan 8.280 nan 0.000 0.512 130 I N 0.792 121.211 120.570 -0.252 0.000 2.530 130 I HA 0.571 4.713 4.170 -0.046 0.000 0.297 130 I C -1.165 174.715 176.117 -0.395 0.000 1.011 130 I CA -0.902 60.217 61.300 -0.302 0.000 1.107 130 I CB 1.583 39.538 38.000 -0.076 0.000 1.285 130 I HN 0.605 nan 8.210 nan 0.000 0.436 131 I N 5.009 125.431 120.570 -0.247 0.000 2.385 131 I HA 0.568 4.711 4.170 -0.046 0.000 0.294 131 I C 0.319 176.407 176.117 -0.048 0.000 0.988 131 I CA -0.229 61.011 61.300 -0.099 0.000 1.265 131 I CB 1.679 39.675 38.000 -0.005 0.000 1.388 131 I HN 0.842 nan 8.210 nan 0.000 0.480 132 T N 6.079 120.613 114.554 -0.033 0.000 2.762 132 T HA 0.593 4.916 4.350 -0.046 0.000 0.301 132 T C -1.347 173.377 174.700 0.040 0.000 1.299 132 T CA -0.684 61.425 62.100 0.016 0.000 1.005 132 T CB 1.653 70.506 68.868 -0.025 0.000 1.377 132 T HN 0.466 nan 8.240 nan 0.000 0.504 133 M N 2.084 121.760 119.600 0.127 0.000 2.395 133 M HA 0.361 4.813 4.480 -0.046 0.000 0.307 133 M C -0.874 175.586 176.300 0.267 0.000 1.091 133 M CA -0.487 54.892 55.300 0.132 0.000 0.919 133 M CB 1.809 34.454 32.600 0.075 0.000 1.662 133 M HN 0.753 nan 8.290 nan 0.000 0.440 134 D N 2.866 123.367 120.400 0.168 0.000 2.802 134 D HA -0.169 4.443 4.640 -0.046 0.000 0.229 134 D C -0.486 176.007 176.300 0.321 0.000 1.203 134 D CA 0.777 54.905 54.000 0.214 0.000 0.712 134 D CB -0.895 40.003 40.800 0.164 0.000 0.973 134 D HN 0.556 nan 8.370 nan 0.000 0.407 135 L N 0.484 121.828 121.223 0.201 0.000 2.605 135 L HA -0.169 4.143 4.340 -0.046 0.000 0.296 135 L C 2.292 179.288 176.870 0.210 0.000 1.255 135 L CA 0.105 55.044 54.840 0.165 0.000 0.879 135 L CB 0.273 42.358 42.059 0.044 0.000 1.124 135 L HN 0.315 nan 8.230 nan 0.000 0.507 136 H N 1.792 120.940 119.070 0.131 0.000 2.390 136 H HA -0.098 4.428 4.556 -0.049 0.000 0.298 136 H C 0.018 175.397 175.328 0.085 0.000 1.106 136 H CA 1.622 57.748 56.048 0.130 0.000 1.297 136 H CB 0.360 30.205 29.762 0.139 0.000 1.375 136 H HN 0.461 nan 8.280 nan 0.000 0.509 137 Q N -0.690 119.112 119.800 0.004 0.000 2.315 137 Q HA 0.198 4.511 4.340 -0.046 0.000 0.273 137 Q C 0.420 176.385 176.000 -0.058 0.000 1.053 137 Q CA -0.569 55.182 55.803 -0.085 0.000 0.817 137 Q CB 1.949 30.629 28.738 -0.097 0.000 1.326 137 Q HN 0.277 nan 8.270 nan 0.000 0.423 138 K N 0.847 121.222 120.400 -0.042 0.000 2.217 138 K HA -0.101 4.191 4.320 -0.046 0.000 0.202 138 K C 1.305 177.862 176.600 -0.072 0.000 1.051 138 K CA 1.080 57.350 56.287 -0.028 0.000 0.952 138 K CB 0.408 32.912 32.500 0.007 0.000 0.736 138 K HN 0.538 nan 8.250 nan 0.000 0.453 139 E N 1.455 121.605 120.200 -0.084 0.000 2.160 139 E HA -0.208 4.114 4.350 -0.046 0.000 0.195 139 E C 1.918 178.347 176.600 -0.285 0.000 0.991 139 E CA 1.073 57.411 56.400 -0.104 0.000 0.810 139 E CB -0.535 29.141 29.700 -0.040 0.000 0.742 139 E HN 0.408 nan 8.360 nan 0.000 0.466 140 I N 1.605 121.892 120.570 -0.471 0.000 2.423 140 I HA -0.300 3.842 4.170 -0.046 0.000 0.254 140 I C 2.875 178.613 176.117 -0.632 0.000 1.151 140 I CA 1.290 61.918 61.300 -1.119 0.000 1.421 140 I CB -0.461 37.130 38.000 -0.682 0.000 1.079 140 I HN 0.123 nan 8.210 nan 0.000 0.431 141 Q N 1.264 120.922 119.800 -0.235 0.000 2.248 141 Q HA -0.211 4.102 4.340 -0.046 0.000 0.208 141 Q C 2.205 178.234 176.000 0.048 0.000 0.984 141 Q CA 1.775 57.540 55.803 -0.063 0.000 0.875 141 Q CB -0.276 28.415 28.738 -0.079 0.000 0.910 141 Q HN 0.600 nan 8.270 nan 0.000 0.433 142 G N -0.251 108.543 108.800 -0.010 0.000 2.448 142 G HA2 -0.219 3.713 3.960 -0.046 0.000 0.219 142 G HA3 -0.219 3.713 3.960 -0.046 0.000 0.219 142 G C 0.839 175.863 174.900 0.208 0.000 1.127 142 G CA 0.434 45.588 45.100 0.090 0.000 0.766 142 G HN 0.355 nan 8.290 nan 0.000 0.552 143 F N 0.476 120.414 119.950 -0.020 0.000 2.333 143 F HA 0.218 4.711 4.527 -0.057 0.000 0.300 143 F C 0.723 176.282 175.800 -0.401 0.000 1.083 143 F CA -0.824 57.038 58.000 -0.230 0.000 1.395 143 F CB -0.985 37.793 39.000 -0.370 0.000 1.056 143 F HN -0.054 nan 8.300 nan 0.000 0.529 144 F N 0.334 120.211 119.950 -0.122 0.000 2.411 144 F HA 0.201 4.714 4.527 -0.024 0.000 0.350 144 F C 1.493 177.049 175.800 -0.406 0.000 1.114 144 F CA -0.737 56.992 58.000 -0.452 0.000 1.135 144 F CB 0.846 39.448 39.000 -0.664 0.000 1.120 144 F HN -0.220 nan 8.300 nan 0.000 0.495 145 S N 2.526 118.045 115.700 -0.303 0.000 2.701 145 S HA 0.196 4.639 4.470 -0.046 0.000 0.220 145 S C -0.243 174.374 174.600 0.029 0.000 0.954 145 S CA -0.222 57.922 58.200 -0.093 0.000 0.936 145 S CB -1.192 62.000 63.200 -0.012 0.000 0.777 145 S HN 0.447 nan 8.310 nan 0.000 0.518 146 F N -2.165 117.893 119.950 0.180 0.000 2.664 146 F HA 0.868 5.390 4.527 -0.008 0.000 0.317 146 F C -3.392 172.495 175.800 0.145 0.000 1.108 146 F CA -3.420 54.667 58.000 0.145 0.000 0.957 146 F CB -0.341 38.751 39.000 0.154 0.000 1.365 146 F HN -0.292 nan 8.300 nan 0.000 0.475 147 P HA 0.356 nan 4.420 nan 0.000 0.269 147 P C -1.045 176.503 177.300 0.413 0.000 1.215 147 P CA -0.160 63.138 63.100 0.331 0.000 0.780 147 P CB 1.050 32.883 31.700 0.221 0.000 0.898 148 V N 1.688 121.729 119.914 0.212 0.000 3.007 148 V HA 0.384 4.477 4.120 -0.046 0.000 0.311 148 V C -0.769 175.405 176.094 0.133 0.000 1.120 148 V CA -0.541 61.786 62.300 0.046 0.000 0.980 148 V CB 2.543 34.242 31.823 -0.206 0.000 1.033 148 V HN 0.457 nan 8.190 nan 0.000 0.429 149 D N 2.684 123.149 120.400 0.110 0.000 2.469 149 D HA 0.217 4.829 4.640 -0.046 0.000 0.251 149 D C -0.876 175.519 176.300 0.158 0.000 1.173 149 D CA -0.265 53.902 54.000 0.279 0.000 0.882 149 D CB 1.859 42.844 40.800 0.310 0.000 1.129 149 D HN 0.554 nan 8.370 nan 0.000 0.549 150 N N 3.867 122.710 118.700 0.238 0.000 2.767 150 N HA 0.152 4.865 4.740 -0.046 0.000 0.238 150 N C -0.580 174.928 175.510 -0.003 0.000 1.083 150 N CA -0.254 52.851 53.050 0.092 0.000 0.964 150 N CB 0.168 38.707 38.487 0.087 0.000 1.252 150 N HN 0.319 nan 8.380 nan 0.000 0.512 151 L N 1.613 122.769 121.223 -0.113 0.000 2.436 151 L HA 0.413 4.725 4.340 -0.046 0.000 0.265 151 L C 1.183 177.977 176.870 -0.126 0.000 1.168 151 L CA -0.632 54.050 54.840 -0.263 0.000 0.815 151 L CB 0.599 42.532 42.059 -0.209 0.000 1.109 151 L HN 0.245 nan 8.230 nan 0.000 0.462 152 R N 0.762 121.177 120.500 -0.141 0.000 2.540 152 R HA 0.462 4.774 4.340 -0.046 0.000 0.287 152 R C 0.272 176.568 176.300 -0.008 0.000 0.980 152 R CA -0.265 55.813 56.100 -0.037 0.000 0.966 152 R CB 1.830 32.116 30.300 -0.024 0.000 1.106 152 R HN 0.800 nan 8.270 nan 0.000 0.480 153 A N 1.293 124.127 122.820 0.023 0.000 2.220 153 A HA 0.012 4.305 4.320 -0.046 0.000 0.211 153 A C 1.668 179.326 177.584 0.122 0.000 1.176 153 A CA 0.322 52.384 52.037 0.042 0.000 0.834 153 A CB 0.088 19.075 19.000 -0.022 0.000 0.868 153 A HN 0.730 nan 8.150 nan 0.000 0.488 154 S N 1.750 117.500 115.700 0.084 0.000 2.380 154 S HA -0.182 4.261 4.470 -0.046 0.000 0.229 154 S C -0.340 174.233 174.600 -0.046 0.000 1.050 154 S CA 2.016 60.191 58.200 -0.042 0.000 1.100 154 S CB -1.751 61.338 63.200 -0.185 0.000 0.984 154 S HN 0.438 nan 8.310 nan 0.000 0.434 155 P HA -0.161 nan 4.420 nan 0.000 0.219 155 P C 1.101 178.363 177.300 -0.063 0.000 1.161 155 P CA 1.395 64.465 63.100 -0.051 0.000 0.909 155 P CB -0.176 31.513 31.700 -0.018 0.000 0.793 156 F N -1.581 118.342 119.950 -0.044 0.000 2.098 156 F HA -0.066 4.433 4.527 -0.046 0.000 0.294 156 F C 2.486 178.297 175.800 0.018 0.000 1.107 156 F CA 1.083 59.075 58.000 -0.014 0.000 1.234 156 F CB -1.420 37.571 39.000 -0.016 0.000 1.002 156 F HN -0.224 nan 8.300 nan 0.000 0.472 157 L N -0.721 120.641 121.223 0.232 0.000 2.043 157 L HA -0.266 4.047 4.340 -0.046 0.000 0.212 157 L C 2.420 179.393 176.870 0.171 0.000 1.075 157 L CA 0.839 55.799 54.840 0.201 0.000 0.752 157 L CB -0.743 41.465 42.059 0.249 0.000 0.891 157 L HN 0.156 nan 8.230 nan 0.000 0.432 158 L N -0.653 120.579 121.223 0.015 0.000 2.012 158 L HA -0.241 4.072 4.340 -0.046 0.000 0.210 158 L C 2.698 179.506 176.870 -0.103 0.000 1.073 158 L CA 1.659 56.435 54.840 -0.106 0.000 0.748 158 L CB -0.913 41.001 42.059 -0.241 0.000 0.891 158 L HN 0.284 nan 8.230 nan 0.000 0.431 159 Q N -1.345 118.408 119.800 -0.077 0.000 2.061 159 Q HA -0.288 4.024 4.340 -0.046 0.000 0.204 159 Q C 2.310 178.275 176.000 -0.058 0.000 0.984 159 Q CA 1.957 57.701 55.803 -0.099 0.000 0.846 159 Q CB -0.568 28.104 28.738 -0.110 0.000 0.902 159 Q HN 0.598 nan 8.270 nan 0.000 0.421 160 Y N 0.727 120.989 120.300 -0.064 0.000 2.256 160 Y HA -0.229 4.294 4.550 -0.045 0.000 0.288 160 Y C 1.994 177.846 175.900 -0.079 0.000 1.155 160 Y CA 1.127 59.207 58.100 -0.033 0.000 1.203 160 Y CB -0.146 38.333 38.460 0.030 0.000 0.980 160 Y HN 0.067 nan 8.280 nan 0.000 0.530 161 I N 0.502 121.024 120.570 -0.080 0.000 2.099 161 I HA -0.347 3.796 4.170 -0.046 0.000 0.239 161 I C 1.717 177.536 176.117 -0.496 0.000 1.066 161 I CA 1.809 62.958 61.300 -0.253 0.000 1.324 161 I CB -1.505 36.365 38.000 -0.217 0.000 1.037 161 I HN 0.390 nan 8.210 nan 0.000 0.401 162 Q N 0.117 119.553 119.800 -0.607 0.000 2.329 162 Q HA -0.061 4.251 4.340 -0.046 0.000 0.208 162 Q C 1.648 177.472 176.000 -0.294 0.000 0.934 162 Q CA 0.094 55.475 55.803 -0.702 0.000 0.951 162 Q CB 0.302 28.636 28.738 -0.673 0.000 1.017 162 Q HN 0.494 nan 8.270 nan 0.000 0.490 163 E N 1.134 121.160 120.200 -0.289 0.000 2.176 163 E HA -0.010 4.313 4.350 -0.046 0.000 0.194 163 E C 0.332 176.807 176.600 -0.209 0.000 0.947 163 E CA 0.736 57.012 56.400 -0.206 0.000 0.960 163 E CB 0.765 30.355 29.700 -0.184 0.000 1.002 163 E HN 0.060 nan 8.360 nan 0.000 0.479 164 E N 0.809 120.782 120.200 -0.378 0.000 4.017 164 E HA 0.302 4.625 4.350 -0.046 0.000 0.205 164 E C -0.724 175.697 176.600 -0.299 0.000 1.054 164 E CA -0.145 56.095 56.400 -0.266 0.000 1.398 164 E CB 0.678 30.278 29.700 -0.166 0.000 1.164 164 E HN 0.278 nan 8.360 nan 0.000 0.445 165 I N 2.621 123.008 120.570 -0.304 0.000 2.306 165 I HA 0.230 4.372 4.170 -0.046 0.000 0.288 165 I C -2.241 173.845 176.117 -0.053 0.000 1.036 165 I CA -2.030 59.134 61.300 -0.228 0.000 1.221 165 I CB 1.084 38.817 38.000 -0.444 0.000 1.385 165 I HN -0.250 nan 8.210 nan 0.000 0.472 166 P HA 0.019 nan 4.420 nan 0.000 0.263 166 P C -0.310 177.020 177.300 0.050 0.000 1.195 166 P CA 0.183 63.316 63.100 0.054 0.000 0.762 166 P CB 0.185 31.937 31.700 0.087 0.000 0.799 167 N N 1.592 120.312 118.700 0.033 0.000 2.738 167 N HA -0.239 4.473 4.740 -0.046 0.000 0.249 167 N C 0.826 176.282 175.510 -0.089 0.000 1.047 167 N CA 0.821 53.843 53.050 -0.046 0.000 0.707 167 N CB -1.687 36.809 38.487 0.015 0.000 0.937 167 N HN 0.638 nan 8.380 nan 0.000 0.545 168 Y N 0.857 121.107 120.300 -0.083 0.000 2.193 168 Y HA -0.199 4.323 4.550 -0.046 0.000 0.285 168 Y C 2.179 178.041 175.900 -0.064 0.000 1.166 168 Y CA 1.590 59.621 58.100 -0.115 0.000 1.181 168 Y CB -0.377 38.005 38.460 -0.131 0.000 0.976 168 Y HN 0.176 nan 8.280 nan 0.000 0.520 169 R N 1.050 121.124 120.500 -0.711 0.000 2.159 169 R HA -0.238 4.075 4.340 -0.046 0.000 0.237 169 R C 1.459 177.664 176.300 -0.158 0.000 1.131 169 R CA 1.651 57.490 56.100 -0.435 0.000 0.982 169 R CB -1.402 28.585 30.300 -0.522 0.000 0.868 169 R HN 0.604 nan 8.270 nan 0.000 0.453 170 N N 1.148 119.782 118.700 -0.111 0.000 2.515 170 N HA -0.002 4.711 4.740 -0.046 0.000 0.185 170 N C 0.022 175.536 175.510 0.007 0.000 1.109 170 N CA 0.254 53.295 53.050 -0.016 0.000 0.903 170 N CB 0.243 38.759 38.487 0.047 0.000 0.969 170 N HN 0.263 nan 8.380 nan 0.000 0.450 171 A N 0.686 123.498 122.820 -0.013 0.000 2.313 171 A HA 0.380 4.673 4.320 -0.046 0.000 0.261 171 A C -0.261 177.332 177.584 0.014 0.000 1.090 171 A CA -0.259 51.770 52.037 -0.015 0.000 0.807 171 A CB 1.207 20.193 19.000 -0.023 0.000 1.055 171 A HN 0.047 nan 8.150 nan 0.000 0.492 172 V N 2.498 122.420 119.914 0.013 0.000 2.525 172 V HA 0.493 4.586 4.120 -0.046 0.000 0.299 172 V C -0.861 175.253 176.094 0.034 0.000 1.034 172 V CA -0.684 61.634 62.300 0.029 0.000 0.863 172 V CB 1.104 32.943 31.823 0.027 0.000 0.999 172 V HN 0.723 nan 8.190 nan 0.000 0.423 173 I N 7.127 127.726 120.570 0.049 0.000 2.618 173 I HA 0.261 4.403 4.170 -0.046 0.000 0.284 173 I C 0.202 176.336 176.117 0.028 0.000 1.146 173 I CA 0.951 62.279 61.300 0.048 0.000 1.425 173 I CB 1.231 39.277 38.000 0.078 0.000 1.383 173 I HN 0.427 nan 8.210 nan 0.000 0.562 174 V N 5.866 125.790 119.914 0.016 0.000 2.769 174 V HA 0.807 4.900 4.120 -0.046 0.000 0.312 174 V C -0.095 175.992 176.094 -0.013 0.000 1.061 174 V CA -0.953 61.352 62.300 0.008 0.000 0.931 174 V CB 1.813 33.645 31.823 0.015 0.000 1.010 174 V HN 0.795 nan 8.190 nan 0.000 0.433 175 A N 2.315 125.125 122.820 -0.017 0.000 2.273 175 A HA 0.480 4.772 4.320 -0.046 0.000 0.315 175 A C 0.965 178.516 177.584 -0.054 0.000 1.256 175 A CA -0.510 51.505 52.037 -0.037 0.000 0.851 175 A CB 0.768 19.752 19.000 -0.027 0.000 1.172 175 A HN 0.923 nan 8.150 nan 0.000 0.508 176 K N 1.543 121.877 120.400 -0.111 0.000 2.173 176 K HA -0.156 4.136 4.320 -0.046 0.000 0.207 176 K C 0.686 177.215 176.600 -0.120 0.000 1.046 176 K CA 1.929 58.105 56.287 -0.185 0.000 0.929 176 K CB -0.076 32.171 32.500 -0.421 0.000 0.720 176 K HN 0.938 nan 8.250 nan 0.000 0.453 177 S N -3.013 112.639 115.700 -0.081 0.000 2.615 177 S HA 0.298 4.741 4.470 -0.046 0.000 0.269 177 S C -2.591 171.995 174.600 -0.023 0.000 1.161 177 S CA -1.326 56.855 58.200 -0.032 0.000 0.817 177 S CB 1.857 65.036 63.200 -0.035 0.000 1.131 177 S HN -0.217 nan 8.310 nan 0.000 0.467 178 P HA -0.148 nan 4.420 nan 0.000 0.216 178 P C 1.043 178.327 177.300 -0.027 0.000 1.157 178 P CA 2.001 65.079 63.100 -0.036 0.000 0.880 178 P CB -0.208 31.459 31.700 -0.056 0.000 0.791 179 D N -0.678 119.712 120.400 -0.018 0.000 2.203 179 D HA -0.190 4.422 4.640 -0.046 0.000 0.199 179 D C 1.552 177.838 176.300 -0.024 0.000 0.997 179 D CA 1.447 55.437 54.000 -0.017 0.000 0.863 179 D CB -0.513 40.289 40.800 0.003 0.000 0.928 179 D HN 0.080 nan 8.370 nan 0.000 0.458 180 A N -0.592 122.215 122.820 -0.022 0.000 2.251 180 A HA 0.489 4.782 4.320 -0.046 0.000 0.209 180 A C 2.107 179.678 177.584 -0.022 0.000 1.187 180 A CA 0.838 52.862 52.037 -0.023 0.000 0.823 180 A CB -0.375 18.603 19.000 -0.036 0.000 0.846 180 A HN 0.296 nan 8.150 nan 0.000 0.486 181 A N 0.941 123.750 122.820 -0.019 0.000 1.940 181 A HA -0.205 4.087 4.320 -0.046 0.000 0.219 181 A C 2.077 179.661 177.584 0.001 0.000 1.176 181 A CA 1.976 54.006 52.037 -0.012 0.000 0.631 181 A CB -0.329 18.662 19.000 -0.015 0.000 0.814 181 A HN 0.552 nan 8.150 nan 0.000 0.446 182 K N -0.697 119.705 120.400 0.003 0.000 2.031 182 K HA -0.060 4.232 4.320 -0.046 0.000 0.205 182 K C 2.280 178.905 176.600 0.041 0.000 1.049 182 K CA 1.264 57.563 56.287 0.019 0.000 0.939 182 K CB -0.218 32.289 32.500 0.011 0.000 0.717 182 K HN 0.383 nan 8.250 nan 0.000 0.438 183 R N 0.711 121.228 120.500 0.029 0.000 2.091 183 R HA -0.132 4.180 4.340 -0.046 0.000 0.238 183 R C 2.418 178.733 176.300 0.026 0.000 1.136 183 R CA 1.445 57.571 56.100 0.043 0.000 0.959 183 R CB -0.493 29.808 30.300 0.001 0.000 0.856 183 R HN 0.211 nan 8.270 nan 0.000 0.437 184 A N 1.036 123.844 122.820 -0.020 0.000 1.898 184 A HA -0.186 4.107 4.320 -0.046 0.000 0.216 184 A C 2.169 179.802 177.584 0.082 0.000 1.181 184 A CA 0.972 52.992 52.037 -0.028 0.000 0.620 184 A CB -0.439 18.543 19.000 -0.030 0.000 0.819 184 A HN 0.210 nan 8.150 nan 0.000 0.442 185 Q N 0.374 120.218 119.800 0.073 0.000 2.112 185 Q HA -0.205 4.107 4.340 -0.046 0.000 0.206 185 Q C 2.278 178.349 176.000 0.119 0.000 0.987 185 Q CA 2.187 58.038 55.803 0.080 0.000 0.858 185 Q CB -0.474 28.297 28.738 0.055 0.000 0.905 185 Q HN 0.589 nan 8.270 nan 0.000 0.420 186 S N -0.901 114.899 115.700 0.167 0.000 2.423 186 S HA -0.111 4.332 4.470 -0.046 0.000 0.231 186 S C 1.630 176.344 174.600 0.191 0.000 1.014 186 S CA 0.711 59.014 58.200 0.172 0.000 0.965 186 S CB -0.161 63.157 63.200 0.197 0.000 0.785 186 S HN 0.449 nan 8.310 nan 0.000 0.495 187 Y N 1.486 121.802 120.300 0.027 0.000 2.206 187 Y HA 0.303 4.825 4.550 -0.047 0.000 0.292 187 Y C 2.754 178.670 175.900 0.026 0.000 1.123 187 Y CA 0.248 58.363 58.100 0.025 0.000 1.142 187 Y CB -1.225 37.254 38.460 0.030 0.000 1.006 187 Y HN 0.318 nan 8.280 nan 0.000 0.518 188 A N 0.182 123.119 122.820 0.195 0.000 1.873 188 A HA -0.262 4.031 4.320 -0.046 0.000 0.218 188 A C 2.273 179.904 177.584 0.078 0.000 1.193 188 A CA 2.040 54.145 52.037 0.114 0.000 0.629 188 A CB -0.807 18.246 19.000 0.088 0.000 0.826 188 A HN 0.440 nan 8.150 nan 0.000 0.447 189 E N -0.103 120.138 120.200 0.069 0.000 2.070 189 E HA -0.239 4.084 4.350 -0.046 0.000 0.197 189 E C 2.256 178.871 176.600 0.025 0.000 1.004 189 E CA 1.599 58.024 56.400 0.042 0.000 0.805 189 E CB -0.152 29.572 29.700 0.039 0.000 0.744 189 E HN 0.645 nan 8.360 nan 0.000 0.451 190 R N -0.469 120.038 120.500 0.011 0.000 2.127 190 R HA 0.086 4.398 4.340 -0.046 0.000 0.217 190 R C 2.434 178.727 176.300 -0.013 0.000 1.074 190 R CA 0.551 56.636 56.100 -0.025 0.000 0.991 190 R CB 0.027 30.275 30.300 -0.087 0.000 0.895 190 R HN 0.184 nan 8.270 nan 0.000 0.450 191 L N 0.150 121.382 121.223 0.015 0.000 2.558 191 L HA 0.158 4.471 4.340 -0.046 0.000 0.225 191 L C 0.150 177.070 176.870 0.084 0.000 1.128 191 L CA 0.137 55.011 54.840 0.057 0.000 0.868 191 L CB 0.041 42.151 42.059 0.086 0.000 1.006 191 L HN 0.129 nan 8.230 nan 0.000 0.454 192 R N -0.250 120.284 120.500 0.056 0.000 3.531 192 R HA -0.155 4.158 4.340 -0.046 0.000 0.280 192 R C -0.595 175.734 176.300 0.049 0.000 1.130 192 R CA 0.380 56.508 56.100 0.046 0.000 0.757 192 R CB -2.393 27.929 30.300 0.038 0.000 1.218 192 R HN 0.294 nan 8.270 nan 0.000 0.454 193 L N -1.228 120.032 121.223 0.061 0.000 2.298 193 L HA 0.677 4.990 4.340 -0.046 0.000 0.268 193 L C 1.483 178.383 176.870 0.049 0.000 1.010 193 L CA -0.837 54.037 54.840 0.057 0.000 0.812 193 L CB 1.009 43.116 42.059 0.079 0.000 1.331 193 L HN 0.128 nan 8.230 nan 0.000 0.450 194 G N 0.143 108.968 108.800 0.041 0.000 2.684 194 G HA2 0.416 4.349 3.960 -0.046 0.000 0.255 194 G HA3 0.416 4.349 3.960 -0.046 0.000 0.255 194 G C -1.219 173.705 174.900 0.041 0.000 1.219 194 G CA -0.108 45.014 45.100 0.036 0.000 0.901 194 G HN 0.403 nan 8.290 nan 0.000 0.548 195 L N -0.099 121.144 121.223 0.035 0.000 2.505 195 L HA 0.763 5.075 4.340 -0.046 0.000 0.266 195 L C -0.165 176.721 176.870 0.027 0.000 0.954 195 L CA -0.353 54.507 54.840 0.034 0.000 0.852 195 L CB 1.669 43.749 42.059 0.036 0.000 1.282 195 L HN 0.924 nan 8.230 nan 0.000 0.403 196 A N 3.627 126.462 122.820 0.025 0.000 2.435 196 A HA 0.948 5.240 4.320 -0.046 0.000 0.296 196 A C -1.597 175.999 177.584 0.021 0.000 1.147 196 A CA -0.416 51.636 52.037 0.025 0.000 0.775 196 A CB 2.134 21.150 19.000 0.027 0.000 1.340 196 A HN 1.157 nan 8.150 nan 0.000 0.427 197 V N 1.010 120.940 119.914 0.028 0.000 2.888 197 V HA 0.634 4.726 4.120 -0.046 0.000 0.309 197 V C -1.323 174.807 176.094 0.061 0.000 1.114 197 V CA -0.571 61.745 62.300 0.027 0.000 0.940 197 V CB 1.625 33.455 31.823 0.012 0.000 1.021 197 V HN 0.786 nan 8.190 nan 0.000 0.426 198 I N 6.252 126.852 120.570 0.050 0.000 2.577 198 I HA 0.762 4.905 4.170 -0.046 0.000 0.305 198 I C -0.160 176.047 176.117 0.150 0.000 0.986 198 I CA -0.219 61.120 61.300 0.066 0.000 1.189 198 I CB 1.705 39.707 38.000 0.003 0.000 1.355 198 I HN 1.066 nan 8.210 nan 0.000 0.476 240 P HA 0.153 nan 4.420 nan 0.000 0.236 240 P C 0.669 177.903 177.300 -0.109 0.000 1.172 240 P CA -0.018 63.037 63.100 -0.075 0.000 0.759 240 P CB -0.214 31.438 31.700 -0.080 0.000 0.843 241 I N 1.239 121.736 120.570 -0.123 0.000 3.017 241 I HA -0.239 3.904 4.170 -0.046 0.000 0.126 241 I C -0.416 175.621 176.117 -0.134 0.000 0.915 241 I CA 0.995 62.224 61.300 -0.120 0.000 2.774 241 I CB -0.748 37.213 38.000 -0.065 0.000 0.800 241 I HN 0.237 nan 8.210 nan 0.000 0.349 242 T N 4.665 119.101 114.554 -0.197 0.000 2.916 242 T HA 0.736 5.059 4.350 -0.046 0.000 0.305 242 T C -0.104 174.547 174.700 -0.081 0.000 1.119 242 T CA -0.435 61.580 62.100 -0.142 0.000 1.008 242 T CB 1.548 70.311 68.868 -0.175 0.000 1.129 242 T HN 1.408 nan 8.240 nan 0.000 0.480 243 V N 0.461 120.361 119.914 -0.023 0.000 2.607 243 V HA 0.816 4.908 4.120 -0.046 0.000 0.289 243 V C -0.445 175.675 176.094 0.043 0.000 1.053 243 V CA -0.628 61.683 62.300 0.018 0.000 0.996 243 V CB 1.173 33.005 31.823 0.016 0.000 0.995 243 V HN 0.823 nan 8.190 nan 0.000 0.476 244 V N 5.280 125.236 119.914 0.072 0.000 2.326 244 V HA 0.921 5.013 4.120 -0.046 0.000 0.281 244 V C 0.596 176.718 176.094 0.046 0.000 1.015 244 V CA 0.597 62.941 62.300 0.073 0.000 0.823 244 V CB 0.158 32.044 31.823 0.104 0.000 1.009 244 V HN 1.729 nan 8.190 nan 0.000 0.436 245 G N 3.848 112.670 108.800 0.036 0.000 2.348 245 G HA2 0.056 3.988 3.960 -0.046 0.000 0.606 245 G HA3 0.056 3.988 3.960 -0.046 0.000 0.606 245 G C -1.377 173.539 174.900 0.028 0.000 1.466 245 G CA -1.128 43.990 45.100 0.030 0.000 0.950 245 G HN 0.606 nan 8.290 nan 0.000 0.657 246 D N -0.222 120.193 120.400 0.026 0.000 2.371 246 D HA 0.361 4.974 4.640 -0.046 0.000 0.256 246 D C 0.982 177.300 176.300 0.030 0.000 1.193 246 D CA 0.463 54.479 54.000 0.027 0.000 0.881 246 D CB 2.209 43.025 40.800 0.026 0.000 1.143 246 D HN 0.531 nan 8.370 nan 0.000 0.473 247 V N 2.587 122.521 119.914 0.033 0.000 3.371 247 V HA 0.276 4.368 4.120 -0.046 0.000 0.246 247 V C 1.125 177.248 176.094 0.049 0.000 1.303 247 V CA 0.692 63.014 62.300 0.036 0.000 1.156 247 V CB 0.001 31.843 31.823 0.031 0.000 0.929 247 V HN 0.682 nan 8.190 nan 0.000 0.459 248 G N 0.134 108.965 108.800 0.051 0.000 2.469 248 G HA2 0.283 4.216 3.960 -0.046 0.000 0.229 248 G HA3 0.283 4.216 3.960 -0.046 0.000 0.229 248 G C 1.156 176.108 174.900 0.088 0.000 1.222 248 G CA 0.407 45.546 45.100 0.065 0.000 0.861 248 G HN 1.661 nan 8.290 nan 0.000 0.538 249 G N 0.556 109.428 108.800 0.120 0.000 2.187 249 G HA2 -0.290 3.642 3.960 -0.046 0.000 0.261 249 G HA3 -0.290 3.642 3.960 -0.046 0.000 0.261 249 G C 0.510 175.561 174.900 0.252 0.000 1.000 249 G CA 1.071 46.259 45.100 0.146 0.000 0.718 249 G HN 0.924 nan 8.290 nan 0.000 0.519 250 R N -0.971 119.686 120.500 0.262 0.000 2.771 250 R HA 0.597 4.910 4.340 -0.046 0.000 0.274 250 R C 0.128 176.380 176.300 -0.080 0.000 0.987 250 R CA -1.001 55.210 56.100 0.185 0.000 0.908 250 R CB 1.801 32.148 30.300 0.079 0.000 1.213 250 R HN 0.336 nan 8.270 nan 0.000 0.468 251 I N 1.593 121.968 120.570 -0.325 0.000 2.505 251 I HA 0.260 4.402 4.170 -0.046 0.000 0.287 251 I C -0.207 175.818 176.117 -0.152 0.000 1.104 251 I CA 0.058 61.076 61.300 -0.471 0.000 1.387 251 I CB 0.610 38.340 38.000 -0.451 0.000 1.404 251 I HN 0.699 nan 8.210 nan 0.000 0.528 252 A N 8.466 131.238 122.820 -0.080 0.000 2.363 252 A HA 0.607 4.899 4.320 -0.046 0.000 0.270 252 A C -0.285 177.335 177.584 0.060 0.000 1.121 252 A CA -0.421 51.618 52.037 0.004 0.000 0.800 252 A CB 0.255 19.268 19.000 0.021 0.000 1.052 252 A HN 0.796 nan 8.150 nan 0.000 0.493 253 I N 3.758 124.360 120.570 0.054 0.000 2.439 253 I HA 0.265 4.408 4.170 -0.046 0.000 0.283 253 I C -0.640 175.519 176.117 0.069 0.000 1.023 253 I CA -0.153 61.199 61.300 0.086 0.000 1.100 253 I CB 1.326 39.355 38.000 0.049 0.000 1.238 253 I HN 0.502 nan 8.210 nan 0.000 0.445 254 I N 6.484 127.111 120.570 0.094 0.000 2.395 254 I HA 0.321 4.464 4.170 -0.046 0.000 0.289 254 I C -0.209 175.935 176.117 0.045 0.000 1.023 254 I CA -0.585 60.758 61.300 0.071 0.000 1.350 254 I CB 1.467 39.538 38.000 0.119 0.000 1.409 254 I HN 0.214 nan 8.210 nan 0.000 0.507 255 V N 5.711 125.601 119.914 -0.040 0.000 2.604 255 V HA 0.540 4.633 4.120 -0.046 0.000 0.305 255 V C -0.415 175.632 176.094 -0.079 0.000 1.043 255 V CA -0.407 61.796 62.300 -0.161 0.000 0.888 255 V CB 2.064 33.590 31.823 -0.495 0.000 0.995 255 V HN 0.736 nan 8.190 nan 0.000 0.429 256 D N 1.150 121.542 120.400 -0.014 0.000 2.665 256 D HA 0.190 4.802 4.640 -0.046 0.000 0.287 256 D C -0.260 176.100 176.300 0.099 0.000 1.266 256 D CA -0.195 53.856 54.000 0.084 0.000 0.830 256 D CB 2.659 43.608 40.800 0.248 0.000 1.356 256 D HN 0.618 nan 8.370 nan 0.000 0.437 257 D N -0.027 120.473 120.400 0.166 0.000 2.201 257 D HA 0.056 4.669 4.640 -0.046 0.000 0.209 257 D C 0.862 177.296 176.300 0.223 0.000 0.961 257 D CA 0.879 55.000 54.000 0.202 0.000 0.861 257 D CB 0.745 41.719 40.800 0.290 0.000 0.997 257 D HN 0.379 nan 8.370 nan 0.000 0.486 258 I N 0.278 120.991 120.570 0.239 0.000 2.689 258 I HA 0.361 4.503 4.170 -0.046 0.000 0.299 258 I C -0.556 175.632 176.117 0.118 0.000 1.059 258 I CA -1.111 60.281 61.300 0.152 0.000 1.055 258 I CB 2.785 40.848 38.000 0.105 0.000 1.243 258 I HN -0.197 nan 8.210 nan 0.000 0.425 259 I N 3.473 123.998 120.570 -0.076 0.000 2.502 259 I HA 0.251 4.394 4.170 -0.046 0.000 0.276 259 I C -0.040 175.987 176.117 -0.149 0.000 1.057 259 I CA -0.196 60.951 61.300 -0.256 0.000 1.163 259 I CB 0.908 38.590 38.000 -0.530 0.000 1.288 259 I HN 0.593 nan 8.210 nan 0.000 0.479 260 D N 3.401 123.778 120.400 -0.039 0.000 2.648 260 D HA -0.053 4.559 4.640 -0.046 0.000 0.261 260 D C 0.377 176.666 176.300 -0.018 0.000 1.261 260 D CA 0.964 54.935 54.000 -0.048 0.000 1.011 260 D CB 0.426 41.207 40.800 -0.032 0.000 1.092 260 D HN 0.398 nan 8.370 nan 0.000 0.417 261 D N 0.775 121.200 120.400 0.043 0.000 2.396 261 D HA 0.024 4.637 4.640 -0.046 0.000 0.225 261 D C 1.038 177.415 176.300 0.129 0.000 1.121 261 D CA -0.299 53.734 54.000 0.055 0.000 0.853 261 D CB 1.431 42.260 40.800 0.048 0.000 1.043 261 D HN -0.002 nan 8.370 nan 0.000 0.500 262 V N 4.724 124.688 119.914 0.084 0.000 2.867 262 V HA -0.151 3.941 4.120 -0.046 0.000 0.260 262 V C 2.060 178.264 176.094 0.184 0.000 1.099 262 V CA 1.561 63.940 62.300 0.132 0.000 1.122 262 V CB -0.311 31.517 31.823 0.008 0.000 0.708 262 V HN 0.612 nan 8.190 nan 0.000 0.490 263 E N 0.821 121.088 120.200 0.112 0.000 2.086 263 E HA -0.292 4.030 4.350 -0.046 0.000 0.205 263 E C 2.298 178.942 176.600 0.072 0.000 1.027 263 E CA 2.334 58.779 56.400 0.074 0.000 0.830 263 E CB -0.277 29.451 29.700 0.046 0.000 0.751 263 E HN 0.829 nan 8.360 nan 0.000 0.456 264 S N -0.996 114.741 115.700 0.062 0.000 2.461 264 S HA -0.039 4.404 4.470 -0.046 0.000 0.228 264 S C 1.889 176.451 174.600 -0.064 0.000 1.005 264 S CA 0.279 58.465 58.200 -0.023 0.000 0.942 264 S CB -0.502 62.647 63.200 -0.085 0.000 0.776 264 S HN 0.178 nan 8.310 nan 0.000 0.514 265 F N 1.712 121.659 119.950 -0.004 0.000 2.234 265 F HA 0.050 4.549 4.527 -0.047 0.000 0.299 265 F C 2.469 178.263 175.800 -0.010 0.000 1.087 265 F CA 0.790 58.785 58.000 -0.008 0.000 1.340 265 F CB -0.378 38.612 39.000 -0.016 0.000 1.031 265 F HN 0.083 nan 8.300 nan 0.000 0.500 266 V N -0.263 119.749 119.914 0.163 0.000 2.255 266 V HA -0.253 3.839 4.120 -0.046 0.000 0.243 266 V C 2.602 178.723 176.094 0.045 0.000 1.038 266 V CA 1.669 64.019 62.300 0.083 0.000 1.008 266 V CB -1.391 30.467 31.823 0.058 0.000 0.645 266 V HN 0.310 nan 8.190 nan 0.000 0.449 267 A N 0.287 123.124 122.820 0.028 0.000 1.927 267 A HA -0.278 4.014 4.320 -0.046 0.000 0.220 267 A C 2.400 179.983 177.584 -0.002 0.000 1.185 267 A CA 2.658 54.699 52.037 0.006 0.000 0.639 267 A CB -0.962 18.035 19.000 -0.006 0.000 0.820 267 A HN 0.648 nan 8.150 nan 0.000 0.451 268 A N -0.572 122.242 122.820 -0.010 0.000 1.940 268 A HA 0.145 4.438 4.320 -0.046 0.000 0.219 268 A C 2.465 180.056 177.584 0.011 0.000 1.176 268 A CA 2.189 54.217 52.037 -0.015 0.000 0.631 268 A CB -0.872 18.099 19.000 -0.050 0.000 0.814 268 A HN 1.142 nan 8.150 nan 0.000 0.446 269 A N -0.624 122.214 122.820 0.031 0.000 1.930 269 A HA -0.024 4.269 4.320 -0.046 0.000 0.215 269 A C 1.927 179.525 177.584 0.023 0.000 1.176 269 A CA 1.396 53.454 52.037 0.035 0.000 0.632 269 A CB -0.275 18.752 19.000 0.044 0.000 0.819 269 A HN 0.431 nan 8.150 nan 0.000 0.445 270 E N -0.156 120.055 120.200 0.018 0.000 2.047 270 E HA -0.152 4.170 4.350 -0.046 0.000 0.191 270 E C 1.887 178.494 176.600 0.011 0.000 0.987 270 E CA 1.148 57.556 56.400 0.014 0.000 0.799 270 E CB -0.640 29.066 29.700 0.010 0.000 0.752 270 E HN 0.577 nan 8.360 nan 0.000 0.449 271 I N 1.174 121.748 120.570 0.005 0.000 2.286 271 I HA -0.211 3.932 4.170 -0.046 0.000 0.248 271 I C 2.219 178.341 176.117 0.008 0.000 1.115 271 I CA 0.973 62.273 61.300 0.001 0.000 1.392 271 I CB -0.267 37.726 38.000 -0.011 0.000 1.065 271 I HN 0.000 nan 8.210 nan 0.000 0.418 272 L N 0.002 121.233 121.223 0.013 0.000 1.989 272 L HA -0.278 4.035 4.340 -0.046 0.000 0.211 272 L C 2.586 179.472 176.870 0.027 0.000 1.071 272 L CA 1.778 56.630 54.840 0.020 0.000 0.749 272 L CB -0.726 41.346 42.059 0.023 0.000 0.890 272 L HN 0.157 nan 8.230 nan 0.000 0.431 273 K N 0.286 120.703 120.400 0.028 0.000 2.020 273 K HA -0.259 4.033 4.320 -0.046 0.000 0.212 273 K C 2.018 178.639 176.600 0.035 0.000 1.050 273 K CA 1.617 57.925 56.287 0.036 0.000 0.929 273 K CB -0.249 32.269 32.500 0.031 0.000 0.714 273 K HN 0.167 nan 8.250 nan 0.000 0.443 274 E N -0.166 120.048 120.200 0.025 0.000 2.401 274 E HA -0.158 4.164 4.350 -0.046 0.000 0.199 274 E C 0.544 177.156 176.600 0.021 0.000 1.023 274 E CA 0.571 56.983 56.400 0.020 0.000 0.859 274 E CB 0.243 29.950 29.700 0.012 0.000 0.780 274 E HN 0.119 nan 8.360 nan 0.000 0.523 275 R N -0.776 119.739 120.500 0.025 0.000 2.507 275 R HA 0.125 4.437 4.340 -0.046 0.000 0.298 275 R C 0.595 176.919 176.300 0.040 0.000 0.999 275 R CA 0.536 56.653 56.100 0.027 0.000 1.082 275 R CB 0.811 31.124 30.300 0.023 0.000 1.246 275 R HN 0.191 nan 8.270 nan 0.000 0.553 276 G N 0.976 109.806 108.800 0.050 0.000 2.203 276 G HA2 -0.258 3.675 3.960 -0.046 0.000 0.231 276 G HA3 -0.258 3.675 3.960 -0.046 0.000 0.231 276 G C -0.032 174.931 174.900 0.105 0.000 1.058 276 G CA 0.098 45.242 45.100 0.074 0.000 0.781 276 G HN 0.424 nan 8.290 nan 0.000 0.496 277 A N 0.126 122.998 122.820 0.085 0.000 2.260 277 A HA 0.714 5.006 4.320 -0.046 0.000 0.312 277 A C 0.736 178.382 177.584 0.103 0.000 1.321 277 A CA 0.181 52.261 52.037 0.071 0.000 0.928 277 A CB 0.200 19.218 19.000 0.030 0.000 1.158 277 A HN 1.502 nan 8.150 nan 0.000 0.542 278 Y N 1.899 122.229 120.300 0.049 0.000 2.365 278 Y HA 0.331 4.854 4.550 -0.045 0.000 0.293 278 Y C 0.300 176.240 175.900 0.066 0.000 1.119 278 Y CA 0.385 58.514 58.100 0.048 0.000 1.203 278 Y CB 0.264 38.749 38.460 0.041 0.000 1.026 278 Y HN 0.304 nan 8.280 nan 0.000 0.549 279 K N 1.683 121.906 120.400 -0.296 0.000 2.427 279 K HA 0.386 4.678 4.320 -0.046 0.000 0.252 279 K C -1.475 175.120 176.600 -0.008 0.000 0.931 279 K CA -0.677 55.539 56.287 -0.117 0.000 0.793 279 K CB 2.829 35.279 32.500 -0.084 0.000 1.211 279 K HN 0.058 nan 8.250 nan 0.000 0.426 280 I N 3.509 124.095 120.570 0.027 0.000 2.382 280 I HA 0.286 4.428 4.170 -0.046 0.000 0.286 280 I C -0.839 175.310 176.117 0.053 0.000 1.002 280 I CA -0.807 60.534 61.300 0.069 0.000 1.135 280 I CB 0.485 38.498 38.000 0.022 0.000 1.288 280 I HN 0.425 nan 8.210 nan 0.000 0.448 281 Y N 4.824 125.128 120.300 0.007 0.000 2.352 281 Y HA 0.464 4.986 4.550 -0.046 0.000 0.339 281 Y C 0.296 176.222 175.900 0.044 0.000 0.992 281 Y CA -0.949 57.172 58.100 0.034 0.000 1.100 281 Y CB 2.002 40.498 38.460 0.060 0.000 1.192 281 Y HN 0.212 nan 8.280 nan 0.000 0.458 282 V N 5.773 125.769 119.914 0.137 0.000 2.370 282 V HA 0.376 4.468 4.120 -0.046 0.000 0.279 282 V C -0.153 175.976 176.094 0.060 0.000 1.029 282 V CA -0.713 61.653 62.300 0.109 0.000 0.870 282 V CB 0.818 32.671 31.823 0.050 0.000 0.984 282 V HN 0.658 nan 8.190 nan 0.000 0.451 283 M N 4.333 123.977 119.600 0.072 0.000 2.404 283 M HA 0.869 5.322 4.480 -0.046 0.000 0.338 283 M C -0.141 176.153 176.300 -0.009 0.000 1.150 283 M CA -0.298 55.019 55.300 0.028 0.000 1.016 283 M CB 1.592 34.222 32.600 0.050 0.000 1.672 283 M HN 0.723 nan 8.290 nan 0.000 0.448 284 A N 1.726 124.523 122.820 -0.039 0.000 2.601 284 A HA 0.691 4.983 4.320 -0.046 0.000 0.291 284 A C 0.268 177.813 177.584 -0.064 0.000 1.075 284 A CA -0.491 51.526 52.037 -0.035 0.000 0.671 284 A CB 0.891 19.858 19.000 -0.056 0.000 1.277 284 A HN 0.743 nan 8.150 nan 0.000 0.417 285 T N 0.486 114.985 114.554 -0.091 0.000 2.837 285 T HA 0.118 4.441 4.350 -0.046 0.000 0.248 285 T C 0.310 174.801 174.700 -0.348 0.000 1.033 285 T CA 1.186 63.127 62.100 -0.264 0.000 1.150 285 T CB -0.273 68.336 68.868 -0.431 0.000 0.865 285 T HN 0.618 nan 8.240 nan 0.000 0.425 286 H N 1.063 120.119 119.070 -0.023 0.000 2.641 286 H HA 0.482 5.011 4.556 -0.044 0.000 0.295 286 H C 0.200 175.433 175.328 -0.157 0.000 1.070 286 H CA -0.489 55.493 56.048 -0.110 0.000 1.257 286 H CB 0.653 30.294 29.762 -0.201 0.000 1.393 286 H HN 0.286 nan 8.280 nan 0.000 0.464 287 G N 3.929 112.737 108.800 0.013 0.000 3.161 287 G HA2 0.279 4.212 3.960 -0.046 0.000 0.328 287 G HA3 0.279 4.212 3.960 -0.046 0.000 0.328 287 G C 1.230 176.134 174.900 0.007 0.000 1.037 287 G CA -0.438 44.656 45.100 -0.010 0.000 1.416 287 G HN 0.738 nan 8.290 nan 0.000 0.486 288 I N 0.447 120.946 120.570 -0.117 0.000 2.585 288 I HA 0.272 4.414 4.170 -0.046 0.000 0.254 288 I C 1.010 177.082 176.117 -0.075 0.000 1.129 288 I CA 0.036 61.264 61.300 -0.119 0.000 1.455 288 I CB -0.086 37.778 38.000 -0.226 0.000 1.111 288 I HN 0.221 nan 8.210 nan 0.000 0.433 289 L N 2.876 124.038 121.223 -0.101 0.000 3.677 289 L HA -0.199 4.114 4.340 -0.046 0.000 0.464 289 L C 0.502 177.335 176.870 -0.063 0.000 1.278 289 L CA 0.342 55.124 54.840 -0.096 0.000 0.806 289 L CB -2.092 39.902 42.059 -0.109 0.000 1.610 289 L HN 0.714 nan 8.230 nan 0.000 0.867 290 S N -0.318 115.349 115.700 -0.056 0.000 2.585 290 S HA 0.749 5.192 4.470 -0.046 0.000 0.273 290 S C 1.084 175.666 174.600 -0.030 0.000 1.339 290 S CA 0.218 58.394 58.200 -0.040 0.000 1.028 290 S CB 2.138 65.314 63.200 -0.039 0.000 0.906 290 S HN 1.919 nan 8.310 nan 0.000 0.528 291 A N 1.684 124.490 122.820 -0.024 0.000 5.553 291 A HA -0.186 4.107 4.320 -0.046 0.000 0.268 291 A C 0.895 178.467 177.584 -0.019 0.000 2.171 291 A CA 0.691 52.718 52.037 -0.018 0.000 0.714 291 A CB -1.997 16.995 19.000 -0.013 0.000 1.097 291 A HN 1.531 nan 8.150 nan 0.000 0.349 292 E N 1.371 121.561 120.200 -0.016 0.000 2.296 292 E HA 0.442 4.764 4.350 -0.046 0.000 0.196 292 E C 1.271 177.857 176.600 -0.022 0.000 1.143 292 E CA 1.017 57.406 56.400 -0.017 0.000 1.145 292 E CB -0.530 29.163 29.700 -0.012 0.000 1.215 292 E HN 1.419 nan 8.360 nan 0.000 0.447 293 A N 2.192 124.993 122.820 -0.031 0.000 1.902 293 A HA -0.067 4.226 4.320 -0.046 0.000 0.217 293 A C -0.207 177.344 177.584 -0.054 0.000 1.181 293 A CA 0.958 52.969 52.037 -0.042 0.000 0.623 293 A CB -1.106 17.858 19.000 -0.061 0.000 0.818 293 A HN 0.329 nan 8.150 nan 0.000 0.443 294 P HA -0.115 nan 4.420 nan 0.000 0.219 294 P C 1.683 178.955 177.300 -0.047 0.000 1.150 294 P CA 1.117 64.180 63.100 -0.062 0.000 0.814 294 P CB -0.091 31.575 31.700 -0.057 0.000 0.787 295 R N 0.067 120.547 120.500 -0.034 0.000 2.062 295 R HA -0.064 4.249 4.340 -0.046 0.000 0.231 295 R C 2.207 178.493 176.300 -0.024 0.000 1.136 295 R CA 1.344 57.429 56.100 -0.026 0.000 0.948 295 R CB -1.012 29.277 30.300 -0.019 0.000 0.845 295 R HN 0.132 nan 8.270 nan 0.000 0.430 296 L N 0.571 121.781 121.223 -0.021 0.000 2.127 296 L HA -0.217 4.096 4.340 -0.046 0.000 0.211 296 L C 2.356 179.216 176.870 -0.018 0.000 1.089 296 L CA 1.190 56.022 54.840 -0.014 0.000 0.757 296 L CB -0.356 41.700 42.059 -0.006 0.000 0.899 296 L HN 0.290 nan 8.230 nan 0.000 0.434 297 I N -0.985 119.565 120.570 -0.033 0.000 2.202 297 I HA -0.202 3.940 4.170 -0.046 0.000 0.242 297 I C 2.622 178.715 176.117 -0.040 0.000 1.091 297 I CA 0.836 62.110 61.300 -0.044 0.000 1.368 297 I CB -0.320 37.636 38.000 -0.074 0.000 1.058 297 I HN 0.225 nan 8.210 nan 0.000 0.410 298 E N 1.064 121.240 120.200 -0.039 0.000 2.021 298 E HA -0.234 4.089 4.350 -0.046 0.000 0.200 298 E C 2.040 178.626 176.600 -0.023 0.000 1.015 298 E CA 1.425 57.806 56.400 -0.033 0.000 0.824 298 E CB -0.421 29.262 29.700 -0.029 0.000 0.762 298 E HN 0.454 nan 8.360 nan 0.000 0.454 299 E N 1.117 121.307 120.200 -0.018 0.000 2.209 299 E HA -0.087 4.235 4.350 -0.046 0.000 0.196 299 E C 1.359 177.954 176.600 -0.008 0.000 0.993 299 E CA 0.497 56.891 56.400 -0.011 0.000 0.819 299 E CB -0.477 29.218 29.700 -0.008 0.000 0.745 299 E HN 0.211 nan 8.360 nan 0.000 0.477 300 S N 0.491 116.186 115.700 -0.009 0.000 2.655 300 S HA 0.213 4.655 4.470 -0.046 0.000 0.265 300 S C 1.150 175.745 174.600 -0.008 0.000 1.240 300 S CA -0.098 58.100 58.200 -0.003 0.000 0.986 300 S CB 1.496 64.698 63.200 0.003 0.000 0.985 300 S HN 0.107 nan 8.310 nan 0.000 0.562 301 S N -0.345 115.353 115.700 -0.002 0.000 2.593 301 S HA 0.078 4.520 4.470 -0.046 0.000 0.217 301 S C 0.575 175.165 174.600 -0.017 0.000 0.966 301 S CA -0.047 58.150 58.200 -0.005 0.000 0.914 301 S CB -0.634 62.569 63.200 0.007 0.000 0.776 301 S HN 0.928 nan 8.310 nan 0.000 0.523 302 V N 2.689 122.591 119.914 -0.019 0.000 2.540 302 V HA 0.080 4.172 4.120 -0.046 0.000 0.297 302 V C 0.548 176.588 176.094 -0.090 0.000 1.024 302 V CA 0.469 62.746 62.300 -0.040 0.000 1.105 302 V CB 0.370 32.181 31.823 -0.020 0.000 0.938 302 V HN 0.321 nan 8.190 nan 0.000 0.482 303 D N 4.335 124.644 120.400 -0.151 0.000 2.162 303 D HA 0.079 4.692 4.640 -0.046 0.000 0.205 303 D C 0.626 176.768 176.300 -0.263 0.000 0.964 303 D CA 1.058 54.935 54.000 -0.205 0.000 0.847 303 D CB 0.518 41.157 40.800 -0.268 0.000 0.988 303 D HN 0.829 nan 8.370 nan 0.000 0.480 304 E N -0.198 119.787 120.200 -0.357 0.000 2.343 304 E HA 0.403 4.725 4.350 -0.046 0.000 0.278 304 E C -1.764 174.729 176.600 -0.179 0.000 0.910 304 E CA -0.518 55.708 56.400 -0.291 0.000 0.757 304 E CB 2.516 31.955 29.700 -0.434 0.000 1.218 304 E HN -0.319 nan 8.360 nan 0.000 0.435 305 V N 3.710 123.544 119.914 -0.133 0.000 2.487 305 V HA 0.432 4.525 4.120 -0.046 0.000 0.298 305 V C -0.660 175.347 176.094 -0.145 0.000 1.028 305 V CA -0.771 61.449 62.300 -0.134 0.000 0.860 305 V CB 1.644 33.354 31.823 -0.187 0.000 0.991 305 V HN 0.488 nan 8.190 nan 0.000 0.427 306 V N 5.905 125.743 119.914 -0.128 0.000 2.378 306 V HA 0.705 4.798 4.120 -0.046 0.000 0.288 306 V C -0.089 175.887 176.094 -0.196 0.000 1.016 306 V CA -0.521 61.653 62.300 -0.210 0.000 0.840 306 V CB 1.567 33.227 31.823 -0.272 0.000 0.994 306 V HN 0.753 nan 8.190 nan 0.000 0.431 307 V N 1.463 121.247 119.914 -0.216 0.000 3.155 307 V HA 0.906 4.999 4.120 -0.046 0.000 0.313 307 V C 0.109 176.152 176.094 -0.086 0.000 1.162 307 V CA -0.537 61.674 62.300 -0.149 0.000 1.048 307 V CB 2.026 33.753 31.823 -0.160 0.000 1.092 307 V HN 0.848 nan 8.190 nan 0.000 0.447 308 T N -0.491 114.035 114.554 -0.047 0.000 2.927 308 T HA 0.349 4.671 4.350 -0.046 0.000 0.281 308 T C 0.557 175.269 174.700 0.019 0.000 0.998 308 T CA -0.032 62.033 62.100 -0.057 0.000 1.019 308 T CB 1.043 69.825 68.868 -0.143 0.000 1.061 308 T HN 1.094 nan 8.240 nan 0.000 0.518 309 N N 0.411 119.075 118.700 -0.060 0.000 2.466 309 N HA -0.012 4.701 4.740 -0.046 0.000 0.211 309 N C 1.190 176.606 175.510 -0.156 0.000 1.256 309 N CA 0.201 53.159 53.050 -0.154 0.000 0.840 309 N CB -0.560 37.848 38.487 -0.132 0.000 1.079 309 N HN 0.696 nan 8.380 nan 0.000 0.466 310 T N -0.825 113.668 114.554 -0.102 0.000 2.720 310 T HA -0.103 4.220 4.350 -0.046 0.000 0.268 310 T C 0.649 175.355 174.700 0.010 0.000 1.037 310 T CA 1.364 63.456 62.100 -0.014 0.000 1.144 310 T CB -0.229 68.667 68.868 0.046 0.000 0.864 310 T HN 0.288 nan 8.240 nan 0.000 0.444 311 V N 0.206 120.077 119.914 -0.072 0.000 2.769 311 V HA 0.730 4.822 4.120 -0.046 0.000 0.312 311 V C -3.037 172.853 176.094 -0.341 0.000 1.061 311 V CA -2.732 59.503 62.300 -0.108 0.000 0.931 311 V CB 1.828 33.620 31.823 -0.051 0.000 1.010 311 V HN -0.017 nan 8.190 nan 0.000 0.433 312 P HA 0.355 nan 4.420 nan 0.000 0.268 312 P C -0.461 176.710 177.300 -0.216 0.000 1.204 312 P CA 0.190 63.128 63.100 -0.270 0.000 0.768 312 P CB 0.248 31.880 31.700 -0.114 0.000 0.842 313 H N 1.142 120.185 119.070 -0.044 0.000 2.927 313 H HA 0.061 4.590 4.556 -0.046 0.000 0.255 313 H C 1.337 176.639 175.328 -0.044 0.000 0.974 313 H CA 0.233 56.250 56.048 -0.052 0.000 1.199 313 H CB -0.025 29.701 29.762 -0.061 0.000 1.447 313 H HN 0.374 nan 8.280 nan 0.000 0.467 314 E N 1.256 121.511 120.200 0.091 0.000 2.136 314 E HA -0.130 4.193 4.350 -0.046 0.000 0.202 314 E C 2.289 178.909 176.600 0.034 0.000 1.019 314 E CA 0.892 57.327 56.400 0.058 0.000 0.819 314 E CB -0.580 29.131 29.700 0.020 0.000 0.739 314 E HN 0.202 nan 8.360 nan 0.000 0.458 315 V N 1.329 121.256 119.914 0.023 0.000 2.427 315 V HA -0.247 3.846 4.120 -0.046 0.000 0.248 315 V C 2.216 178.309 176.094 -0.001 0.000 1.051 315 V CA 2.047 64.351 62.300 0.007 0.000 1.048 315 V CB -0.510 31.315 31.823 0.003 0.000 0.666 315 V HN 0.351 nan 8.190 nan 0.000 0.456 316 Q N 0.520 120.321 119.800 0.002 0.000 2.398 316 Q HA -0.074 4.238 4.340 -0.046 0.000 0.204 316 Q C 2.016 177.986 176.000 -0.049 0.000 0.932 316 Q CA 0.839 56.628 55.803 -0.024 0.000 0.916 316 Q CB -0.152 28.570 28.738 -0.025 0.000 1.024 316 Q HN 0.715 nan 8.270 nan 0.000 0.504 317 K N 0.164 120.540 120.400 -0.040 0.000 2.367 317 K HA 0.042 4.335 4.320 -0.046 0.000 0.194 317 K C 1.344 177.921 176.600 -0.038 0.000 1.027 317 K CA 0.041 56.288 56.287 -0.065 0.000 1.075 317 K CB 0.319 32.768 32.500 -0.085 0.000 0.845 317 K HN 0.002 nan 8.250 nan 0.000 0.529 318 L N 1.897 123.107 121.223 -0.022 0.000 2.068 318 L HA 0.018 4.331 4.340 -0.046 0.000 0.204 318 L C 2.330 179.186 176.870 -0.023 0.000 1.076 318 L CA 1.643 56.472 54.840 -0.017 0.000 0.753 318 L CB -0.818 41.235 42.059 -0.010 0.000 0.910 318 L HN 0.217 nan 8.230 nan 0.000 0.439 319 Q N -1.768 118.017 119.800 -0.026 0.000 2.077 319 Q HA -0.180 4.132 4.340 -0.046 0.000 0.206 319 Q C 0.716 176.695 176.000 -0.035 0.000 0.989 319 Q CA 1.638 57.424 55.803 -0.028 0.000 0.853 319 Q CB -0.070 28.650 28.738 -0.030 0.000 0.907 319 Q HN 0.464 nan 8.270 nan 0.000 0.418 320 C N 0.889 120.161 119.300 -0.047 0.000 2.455 320 C HA 0.410 4.843 4.460 -0.046 0.000 0.321 320 C C -1.943 173.010 174.990 -0.062 0.000 1.102 320 C CA -1.994 56.991 59.018 -0.056 0.000 1.413 320 C CB 1.058 28.756 27.740 -0.070 0.000 1.952 320 C HN 0.371 nan 8.230 nan 0.000 0.428 321 P HA -0.024 nan 4.420 nan 0.000 0.241 321 P C 1.137 178.406 177.300 -0.053 0.000 1.191 321 P CA 0.788 63.861 63.100 -0.044 0.000 0.771 321 P CB 0.156 31.839 31.700 -0.028 0.000 0.929 322 K N 0.267 120.628 120.400 -0.064 0.000 2.281 322 K HA -0.029 4.264 4.320 -0.046 0.000 0.203 322 K C 0.857 177.398 176.600 -0.100 0.000 1.046 322 K CA 0.634 56.873 56.287 -0.080 0.000 0.938 322 K CB -0.527 31.922 32.500 -0.085 0.000 0.737 322 K HN 0.177 nan 8.250 nan 0.000 0.458 323 I N 2.263 122.765 120.570 -0.113 0.000 2.294 323 I HA 0.055 4.197 4.170 -0.046 0.000 0.295 323 I C -0.183 175.850 176.117 -0.140 0.000 1.098 323 I CA -0.713 60.492 61.300 -0.158 0.000 1.277 323 I CB 0.868 38.741 38.000 -0.213 0.000 1.434 323 I HN -0.066 nan 8.210 nan 0.000 0.498 324 K N 4.865 125.189 120.400 -0.127 0.000 2.118 324 K HA 0.437 4.729 4.320 -0.046 0.000 0.267 324 K C -0.390 176.099 176.600 -0.185 0.000 0.991 324 K CA -0.288 55.934 56.287 -0.109 0.000 0.916 324 K CB 1.500 33.979 32.500 -0.036 0.000 1.041 324 K HN 0.449 nan 8.250 nan 0.000 0.455 325 T N 2.975 117.448 114.554 -0.135 0.000 2.848 325 T HA 0.517 4.839 4.350 -0.046 0.000 0.285 325 T C -1.260 173.385 174.700 -0.092 0.000 0.995 325 T CA -0.714 61.325 62.100 -0.102 0.000 0.970 325 T CB 0.582 69.473 68.868 0.038 0.000 0.976 325 T HN 0.435 nan 8.240 nan 0.000 0.441 326 V N 2.729 122.573 119.914 -0.116 0.000 2.427 326 V HA 0.608 4.700 4.120 -0.046 0.000 0.286 326 V C 0.057 176.109 176.094 -0.069 0.000 1.034 326 V CA -0.988 61.265 62.300 -0.078 0.000 0.893 326 V CB 1.288 33.064 31.823 -0.079 0.000 0.982 326 V HN 0.881 nan 8.190 nan 0.000 0.452 327 D N 2.821 123.196 120.400 -0.042 0.000 2.350 327 D HA 0.330 4.943 4.640 -0.046 0.000 0.249 327 D C 0.084 176.222 176.300 -0.270 0.000 1.119 327 D CA -0.004 53.938 54.000 -0.097 0.000 0.886 327 D CB 1.614 42.394 40.800 -0.033 0.000 1.195 327 D HN 0.595 nan 8.370 nan 0.000 0.437 328 I N 1.984 122.355 120.570 -0.333 0.000 4.439 328 I HA -0.013 4.129 4.170 -0.046 0.000 0.331 328 I C 1.786 177.672 176.117 -0.385 0.000 1.345 328 I CA 0.266 61.229 61.300 -0.561 0.000 1.193 328 I CB 0.040 37.786 38.000 -0.423 0.000 1.221 328 I HN 0.482 nan 8.210 nan 0.000 0.429 329 S N 0.262 115.826 115.700 -0.225 0.000 2.440 329 S HA -0.229 4.213 4.470 -0.046 0.000 0.240 329 S C 1.964 176.491 174.600 -0.122 0.000 1.014 329 S CA 1.439 59.550 58.200 -0.148 0.000 0.980 329 S CB -0.800 62.336 63.200 -0.107 0.000 0.775 329 S HN 0.543 nan 8.310 nan 0.000 0.499 330 L N 0.618 121.777 121.223 -0.107 0.000 2.044 330 L HA 0.104 4.417 4.340 -0.046 0.000 0.205 330 L C 2.494 179.368 176.870 0.007 0.000 1.075 330 L CA 1.362 56.202 54.840 0.000 0.000 0.747 330 L CB -0.317 41.838 42.059 0.161 0.000 0.903 330 L HN 0.337 nan 8.230 nan 0.000 0.435 331 I N -0.351 120.198 120.570 -0.035 0.000 2.264 331 I HA -0.362 3.781 4.170 -0.046 0.000 0.248 331 I C 2.261 178.347 176.117 -0.051 0.000 1.111 331 I CA 1.389 62.685 61.300 -0.007 0.000 1.382 331 I CB 0.123 38.088 38.000 -0.058 0.000 1.060 331 I HN 0.288 nan 8.210 nan 0.000 0.418 332 L N -0.474 120.693 121.223 -0.094 0.000 2.044 332 L HA -0.179 4.133 4.340 -0.046 0.000 0.205 332 L C 2.734 179.545 176.870 -0.099 0.000 1.075 332 L CA 1.348 56.136 54.840 -0.087 0.000 0.747 332 L CB -0.762 41.240 42.059 -0.095 0.000 0.903 332 L HN 0.316 nan 8.230 nan 0.000 0.435 333 S N 0.013 115.649 115.700 -0.106 0.000 2.380 333 S HA -0.279 4.163 4.470 -0.046 0.000 0.229 333 S C 1.936 176.477 174.600 -0.100 0.000 1.050 333 S CA 1.877 60.002 58.200 -0.126 0.000 1.100 333 S CB -0.209 62.932 63.200 -0.097 0.000 0.984 333 S HN 0.359 nan 8.310 nan 0.000 0.434 334 E N 1.372 121.543 120.200 -0.049 0.000 2.023 334 E HA -0.094 4.228 4.350 -0.046 0.000 0.196 334 E C 2.610 179.205 176.600 -0.007 0.000 1.003 334 E CA 1.372 57.760 56.400 -0.020 0.000 0.809 334 E CB -1.200 28.503 29.700 0.006 0.000 0.755 334 E HN 0.641 nan 8.360 nan 0.000 0.449 335 A N 1.297 124.116 122.820 -0.002 0.000 1.903 335 A HA -0.222 4.070 4.320 -0.046 0.000 0.219 335 A C 2.426 180.040 177.584 0.051 0.000 1.191 335 A CA 1.761 53.821 52.037 0.039 0.000 0.638 335 A CB -0.884 18.132 19.000 0.028 0.000 0.823 335 A HN 0.242 nan 8.150 nan 0.000 0.451 336 I N -1.301 119.234 120.570 -0.058 0.000 2.226 336 I HA -0.271 3.872 4.170 -0.046 0.000 0.245 336 I C 2.740 178.792 176.117 -0.109 0.000 1.100 336 I CA 1.760 62.913 61.300 -0.246 0.000 1.374 336 I CB -0.303 37.382 38.000 -0.525 0.000 1.057 336 I HN 0.393 nan 8.210 nan 0.000 0.413 337 R N 0.654 121.146 120.500 -0.013 0.000 2.081 337 R HA -0.169 4.143 4.340 -0.046 0.000 0.235 337 R C 2.517 178.919 176.300 0.170 0.000 1.131 337 R CA 1.270 57.454 56.100 0.141 0.000 0.960 337 R CB 0.006 30.363 30.300 0.095 0.000 0.856 337 R HN 0.193 nan 8.270 nan 0.000 0.436 338 R N 0.939 121.511 120.500 0.121 0.000 2.061 338 R HA -0.127 4.186 4.340 -0.046 0.000 0.230 338 R C 2.435 178.832 176.300 0.161 0.000 1.140 338 R CA 1.836 58.005 56.100 0.115 0.000 0.940 338 R CB -1.082 29.276 30.300 0.097 0.000 0.839 338 R HN 0.499 nan 8.270 nan 0.000 0.429 339 I N -1.147 119.560 120.570 0.229 0.000 2.493 339 I HA -0.205 3.937 4.170 -0.046 0.000 0.254 339 I C 2.409 178.689 176.117 0.271 0.000 1.160 339 I CA 1.644 63.091 61.300 0.245 0.000 1.445 339 I CB -0.444 37.758 38.000 0.336 0.000 1.086 339 I HN 0.080 nan 8.210 nan 0.000 0.433 340 H N 2.388 121.635 119.070 0.295 0.000 2.256 340 H HA -0.111 4.417 4.556 -0.047 0.000 0.299 340 H C 1.894 177.265 175.328 0.072 0.000 1.071 340 H CA 2.388 58.585 56.048 0.250 0.000 1.280 340 H CB -0.195 29.723 29.762 0.260 0.000 1.370 340 H HN 0.278 nan 8.280 nan 0.000 0.490 341 N N 0.095 118.814 118.700 0.032 0.000 2.573 341 N HA -0.036 4.677 4.740 -0.046 0.000 0.187 341 N C 0.909 176.387 175.510 -0.053 0.000 1.107 341 N CA 1.148 54.161 53.050 -0.061 0.000 0.918 341 N CB 0.068 38.575 38.487 0.032 0.000 0.966 341 N HN 0.695 nan 8.380 nan 0.000 0.448 342 G N 0.951 109.743 108.800 -0.013 0.000 2.137 342 G HA2 -0.234 3.699 3.960 -0.046 0.000 0.237 342 G HA3 -0.234 3.699 3.960 -0.046 0.000 0.237 342 G C 0.016 174.924 174.900 0.015 0.000 1.002 342 G CA -0.063 45.033 45.100 -0.007 0.000 0.702 342 G HN 0.294 nan 8.290 nan 0.000 0.515 343 E N 0.157 120.377 120.200 0.034 0.000 2.405 343 E HA 0.445 4.767 4.350 -0.046 0.000 0.253 343 E C 0.486 177.120 176.600 0.055 0.000 1.257 343 E CA 0.070 56.489 56.400 0.032 0.000 0.960 343 E CB 0.724 30.433 29.700 0.015 0.000 1.077 343 E HN 0.300 nan 8.360 nan 0.000 0.512 344 S N -0.093 115.646 115.700 0.064 0.000 2.525 344 S HA 0.251 4.694 4.470 -0.046 0.000 0.278 344 S C 0.361 175.052 174.600 0.153 0.000 1.234 344 S CA -0.543 57.721 58.200 0.107 0.000 1.058 344 S CB 0.261 63.537 63.200 0.126 0.000 0.983 344 S HN 0.412 nan 8.310 nan 0.000 0.495 345 M N 4.575 124.293 119.600 0.197 0.000 2.738 345 M HA 0.223 4.676 4.480 -0.046 0.000 0.295 345 M C 1.471 178.006 176.300 0.392 0.000 1.266 345 M CA -0.307 55.165 55.300 0.286 0.000 0.985 345 M CB -0.125 32.678 32.600 0.339 0.000 1.365 345 M HN 0.844 nan 8.290 nan 0.000 0.492 346 A N -0.365 122.659 122.820 0.340 0.000 1.969 346 A HA -0.133 4.159 4.320 -0.046 0.000 0.218 346 A C 1.548 179.302 177.584 0.284 0.000 1.169 346 A CA 1.441 53.646 52.037 0.279 0.000 0.635 346 A CB -0.500 18.607 19.000 0.179 0.000 0.810 346 A HN 0.509 nan 8.150 nan 0.000 0.445 347 Y N -0.078 120.294 120.300 0.120 0.000 2.224 347 Y HA -0.120 4.402 4.550 -0.047 0.000 0.289 347 Y C 2.039 177.980 175.900 0.069 0.000 1.146 347 Y CA 0.923 59.071 58.100 0.080 0.000 1.182 347 Y CB -0.191 38.304 38.460 0.059 0.000 0.983 347 Y HN 0.150 nan 8.280 nan 0.000 0.524 348 L N -2.257 119.115 121.223 0.248 0.000 2.418 348 L HA -0.056 4.256 4.340 -0.046 0.000 0.218 348 L C 1.331 178.122 176.870 -0.132 0.000 1.125 348 L CA 1.330 56.193 54.840 0.038 0.000 0.835 348 L CB -1.251 40.783 42.059 -0.041 0.000 0.953 348 L HN 0.205 nan 8.230 nan 0.000 0.454 349 F N 0.057 120.057 119.950 0.082 0.000 2.515 349 F HA 0.177 4.675 4.527 -0.047 0.000 0.267 349 F C 1.871 177.687 175.800 0.026 0.000 0.923 349 F CA -0.185 57.846 58.000 0.052 0.000 1.107 349 F CB -0.212 38.818 39.000 0.049 0.000 1.175 349 F HN -0.113 nan 8.300 nan 0.000 0.742 350 R N 0.000 120.639 120.500 0.232 0.000 2.786 350 R HA 0.000 4.312 4.340 -0.046 0.000 0.208 350 R CA 0.000 56.156 56.100 0.094 0.000 0.921 350 R CB 0.000 30.333 30.300 0.055 0.000 0.687 350 R HN 0.000 nan 8.270 nan 0.000 0.535