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 1qo5_1_G DATA FIRST_RESID 1 DATA SEQUENCE AHRFPALTQE QKKELSEIAQ SIVANGKGIL AADESVGTMG NRLQRIKVEN DATA SEQUENCE TEENRRQFRE ILFSVDSSIN QSIGGVILFH ETLYQKDSQG KLFRNILKEK DATA SEQUENCE GIVVGIKLDQ GGAPLAGTNK ETTIQGLDGL SERCAQYKKD GVDFGKWRAV DATA SEQUENCE LRIADQCPSS LAIQENANAL ARYASICQQN GLVPIVEPEV IPDGDHDLEH DATA SEQUENCE CQYVTEKVLA AVYKALNDHH VYLEGTLLKP NMVTAGHACT KKYTPEQVAM DATA SEQUENCE ATVTALHRTV PAAVPGICFL SGGMSEEDAT LNLNAINLCP LPKPWKLSFS DATA SEQUENCE YGRALQASAL AAWGGKAANK EATQEAFMKR AMANCQAAKG QYVH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.721 177.584 0.228 0.000 1.274 1 A CA 0.000 52.084 52.037 0.077 0.000 0.836 1 A CB 0.000 19.152 19.000 0.253 0.000 0.831 2 H N 0.753 119.917 119.070 0.157 0.000 1.798 2 H HA -0.056 4.500 4.556 -0.000 0.000 0.115 2 H C 1.036 176.467 175.328 0.171 0.000 0.748 2 H CA 1.453 57.605 56.048 0.172 0.000 0.412 2 H CB -0.547 29.300 29.762 0.143 0.000 0.313 2 H HN 0.689 nan 8.280 nan 0.000 0.207 3 R N -0.310 120.315 120.500 0.209 0.000 1.888 3 R HA 0.450 4.790 4.340 -0.000 0.000 0.123 3 R C -0.040 176.121 176.300 -0.231 0.000 1.949 3 R CA 0.044 55.973 56.100 -0.285 0.000 1.713 3 R CB -0.115 29.855 30.300 -0.551 0.000 1.367 3 R HN 0.008 nan 8.270 nan 0.000 0.489 4 F N 2.434 122.324 119.950 -0.099 0.000 2.829 4 F HA -0.147 4.380 4.527 -0.000 0.000 0.237 4 F C -1.707 174.011 175.800 -0.137 0.000 1.017 4 F CA -0.711 57.227 58.000 -0.103 0.000 0.882 4 F CB -1.960 36.980 39.000 -0.099 0.000 0.795 4 F HN 0.247 nan 8.300 nan 0.000 0.848 5 P HA 0.079 nan 4.420 nan 0.000 0.266 5 P C 0.698 177.969 177.300 -0.049 0.000 1.186 5 P CA 0.739 63.798 63.100 -0.069 0.000 0.767 5 P CB 0.953 32.603 31.700 -0.083 0.000 0.820 6 A N 3.088 125.870 122.820 -0.063 0.000 2.067 6 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 6 A C 0.990 178.547 177.584 -0.043 0.000 1.156 6 A CA 0.912 52.929 52.037 -0.034 0.000 0.683 6 A CB -0.286 18.718 19.000 0.006 0.000 0.808 6 A HN 0.538 nan 8.150 nan 0.000 0.455 7 L N -0.956 120.218 121.223 -0.081 0.000 2.465 7 L HA 0.385 4.725 4.340 -0.000 0.000 0.257 7 L C -0.072 176.718 176.870 -0.133 0.000 0.988 7 L CA -0.818 53.955 54.840 -0.112 0.000 0.827 7 L CB 2.335 44.296 42.059 -0.165 0.000 1.397 7 L HN 0.140 nan 8.230 nan 0.000 0.410 8 T N -2.704 111.782 114.554 -0.114 0.000 2.882 8 T HA 0.183 4.533 4.350 -0.000 0.000 0.287 8 T C 0.787 175.406 174.700 -0.135 0.000 1.014 8 T CA -0.698 61.339 62.100 -0.104 0.000 1.049 8 T CB 1.421 70.247 68.868 -0.071 0.000 1.001 8 T HN 0.530 nan 8.240 nan 0.000 0.525 9 Q N 0.781 120.514 119.800 -0.112 0.000 2.133 9 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 9 Q C 2.089 178.037 176.000 -0.086 0.000 0.991 9 Q CA 2.165 57.904 55.803 -0.107 0.000 0.867 9 Q CB -0.532 28.167 28.738 -0.065 0.000 0.911 9 Q HN 1.000 nan 8.270 nan 0.000 0.417 10 E N 0.585 120.747 120.200 -0.063 0.000 2.086 10 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 10 E C 1.869 178.439 176.600 -0.050 0.000 1.012 10 E CA 1.741 58.114 56.400 -0.044 0.000 0.812 10 E CB 0.098 29.777 29.700 -0.034 0.000 0.743 10 E HN 0.499 nan 8.360 nan 0.000 0.453 11 Q N -0.023 119.732 119.800 -0.076 0.000 2.172 11 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 11 Q C 2.141 178.095 176.000 -0.076 0.000 0.964 11 Q CA 1.016 56.780 55.803 -0.064 0.000 0.855 11 Q CB 0.009 28.709 28.738 -0.063 0.000 0.918 11 Q HN 0.168 nan 8.270 nan 0.000 0.444 12 K N 1.479 121.759 120.400 -0.200 0.000 2.002 12 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 12 K C 2.119 178.752 176.600 0.055 0.000 1.048 12 K CA 1.425 57.542 56.287 -0.283 0.000 0.930 12 K CB -0.215 31.873 32.500 -0.688 0.000 0.714 12 K HN 0.081 nan 8.250 nan 0.000 0.438 13 K N 1.679 122.092 120.400 0.021 0.000 2.074 13 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 13 K C 2.085 178.721 176.600 0.060 0.000 1.048 13 K CA 1.756 58.078 56.287 0.057 0.000 0.926 13 K CB -0.015 32.498 32.500 0.022 0.000 0.713 13 K HN 0.159 nan 8.250 nan 0.000 0.444 14 E N 0.577 120.800 120.200 0.039 0.000 2.031 14 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 14 E C 2.178 178.818 176.600 0.067 0.000 0.994 14 E CA 1.512 57.937 56.400 0.042 0.000 0.800 14 E CB -0.092 29.625 29.700 0.028 0.000 0.752 14 E HN 0.375 nan 8.360 nan 0.000 0.447 15 L N 0.190 121.473 121.223 0.100 0.000 1.989 15 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 15 L C 2.818 179.753 176.870 0.109 0.000 1.071 15 L CA 1.115 56.031 54.840 0.125 0.000 0.749 15 L CB -0.620 41.556 42.059 0.196 0.000 0.890 15 L HN 0.106 nan 8.230 nan 0.000 0.431 16 S N -0.393 115.405 115.700 0.163 0.000 2.372 16 S HA -0.258 4.212 4.470 -0.000 0.000 0.227 16 S C 1.900 176.524 174.600 0.039 0.000 1.044 16 S CA 1.888 60.141 58.200 0.089 0.000 1.050 16 S CB -0.168 63.111 63.200 0.131 0.000 0.901 16 S HN 0.447 nan 8.310 nan 0.000 0.447 17 E N 0.194 120.422 120.200 0.047 0.000 2.072 17 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 17 E C 2.051 178.657 176.600 0.009 0.000 0.985 17 E CA 1.101 57.514 56.400 0.022 0.000 0.801 17 E CB -0.173 29.540 29.700 0.021 0.000 0.750 17 E HN 0.511 nan 8.360 nan 0.000 0.452 18 I N 1.013 121.596 120.570 0.021 0.000 2.286 18 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 18 I C 2.463 178.558 176.117 -0.038 0.000 1.115 18 I CA 0.842 62.148 61.300 0.010 0.000 1.392 18 I CB -0.276 37.750 38.000 0.043 0.000 1.065 18 I HN 0.117 nan 8.210 nan 0.000 0.418 19 A N 0.140 122.935 122.820 -0.041 0.000 1.841 19 A HA -0.262 4.058 4.320 -0.000 0.000 0.214 19 A C 2.236 179.758 177.584 -0.103 0.000 1.195 19 A CA 1.497 53.476 52.037 -0.096 0.000 0.611 19 A CB -0.760 18.189 19.000 -0.084 0.000 0.835 19 A HN 0.403 nan 8.150 nan 0.000 0.443 20 Q N -0.025 119.736 119.800 -0.065 0.000 2.234 20 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 20 Q C 2.399 178.362 176.000 -0.062 0.000 0.980 20 Q CA 1.700 57.468 55.803 -0.058 0.000 0.869 20 Q CB -0.243 28.476 28.738 -0.033 0.000 0.912 20 Q HN 0.864 nan 8.270 nan 0.000 0.436 21 S N 0.319 115.986 115.700 -0.056 0.000 2.382 21 S HA -0.163 4.306 4.470 -0.000 0.000 0.228 21 S C 1.864 176.414 174.600 -0.084 0.000 1.027 21 S CA 0.956 59.125 58.200 -0.052 0.000 0.991 21 S CB -0.418 62.764 63.200 -0.030 0.000 0.823 21 S HN 0.372 nan 8.310 nan 0.000 0.469 22 I N 1.890 122.377 120.570 -0.138 0.000 2.226 22 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 22 I C 2.021 178.023 176.117 -0.191 0.000 1.100 22 I CA 1.470 62.649 61.300 -0.201 0.000 1.374 22 I CB -0.344 37.434 38.000 -0.369 0.000 1.057 22 I HN 0.416 nan 8.210 nan 0.000 0.413 23 V N -1.958 117.855 119.914 -0.168 0.000 3.342 23 V HA 0.417 4.537 4.120 -0.000 0.000 0.322 23 V C 1.948 177.991 176.094 -0.084 0.000 1.370 23 V CA 0.353 62.563 62.300 -0.149 0.000 1.170 23 V CB -0.443 31.292 31.823 -0.147 0.000 1.101 23 V HN 0.209 nan 8.190 nan 0.000 0.442 24 A N 1.577 124.355 122.820 -0.069 0.000 1.972 24 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 24 A C 1.169 178.742 177.584 -0.018 0.000 1.169 24 A CA 1.915 53.929 52.037 -0.038 0.000 0.635 24 A CB -0.550 18.432 19.000 -0.030 0.000 0.810 24 A HN 0.715 nan 8.150 nan 0.000 0.446 25 N N -2.361 116.332 118.700 -0.011 0.000 2.711 25 N HA 0.429 5.169 4.740 -0.000 0.000 0.263 25 N C 0.337 175.863 175.510 0.028 0.000 1.667 25 N CA 0.451 53.507 53.050 0.009 0.000 0.785 25 N CB 1.185 39.678 38.487 0.009 0.000 1.231 25 N HN 0.406 nan 8.380 nan 0.000 0.503 26 G N 0.442 109.263 108.800 0.035 0.000 2.184 26 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.264 26 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.264 26 G C 0.150 175.103 174.900 0.089 0.000 0.975 26 G CA 0.246 45.391 45.100 0.075 0.000 0.642 26 G HN 0.372 nan 8.290 nan 0.000 0.536 27 K N 0.307 120.716 120.400 0.015 0.000 2.230 27 K HA 0.522 4.842 4.320 -0.000 0.000 0.253 27 K C 0.948 177.416 176.600 -0.220 0.000 1.008 27 K CA 0.336 56.607 56.287 -0.026 0.000 0.910 27 K CB 0.826 33.289 32.500 -0.062 0.000 0.994 27 K HN 0.401 nan 8.250 nan 0.000 0.495 28 G N 0.499 108.986 108.800 -0.521 0.000 3.021 28 G HA2 0.630 4.590 3.960 -0.000 0.000 0.290 28 G HA3 0.630 4.590 3.960 -0.000 0.000 0.290 28 G C -1.273 173.019 174.900 -1.014 0.000 1.291 28 G CA -0.804 43.428 45.100 -1.446 0.000 0.834 28 G HN 0.451 nan 8.290 nan 0.000 0.564 29 I N 0.682 120.617 120.570 -1.057 0.000 2.466 29 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 29 I C -0.975 175.133 176.117 -0.015 0.000 1.026 29 I CA -0.700 60.403 61.300 -0.328 0.000 1.078 29 I CB 2.137 39.986 38.000 -0.252 0.000 1.249 29 I HN 0.360 nan 8.210 nan 0.000 0.429 30 L N 7.344 128.657 121.223 0.150 0.000 2.281 30 L HA 0.577 4.917 4.340 -0.000 0.000 0.285 30 L C 0.181 177.168 176.870 0.195 0.000 1.074 30 L CA 0.201 55.199 54.840 0.264 0.000 0.817 30 L CB 0.987 43.248 42.059 0.336 0.000 1.168 30 L HN 0.661 nan 8.230 nan 0.000 0.434 31 A N 4.940 127.875 122.820 0.192 0.000 2.506 31 A HA 0.668 4.988 4.320 -0.000 0.000 0.320 31 A C 0.701 178.355 177.584 0.118 0.000 1.424 31 A CA 0.097 52.223 52.037 0.150 0.000 1.044 31 A CB -0.049 19.041 19.000 0.150 0.000 1.140 31 A HN 1.121 nan 8.150 nan 0.000 0.538 32 A N 2.556 125.444 122.820 0.113 0.000 2.545 32 A HA 0.255 4.575 4.320 -0.000 0.000 0.277 32 A C 0.865 178.508 177.584 0.098 0.000 1.301 32 A CA 0.409 52.501 52.037 0.092 0.000 0.935 32 A CB -0.112 18.968 19.000 0.134 0.000 1.093 32 A HN 0.767 nan 8.150 nan 0.000 0.519 33 D N -0.007 120.447 120.400 0.090 0.000 2.336 33 D HA 0.026 4.666 4.640 -0.000 0.000 0.228 33 D C -0.589 175.720 176.300 0.016 0.000 1.120 33 D CA -0.118 53.950 54.000 0.113 0.000 0.839 33 D CB -0.065 40.800 40.800 0.109 0.000 0.932 33 D HN 0.336 nan 8.370 nan 0.000 0.509 34 E N 1.125 121.293 120.200 -0.053 0.000 2.465 34 E HA 0.083 4.433 4.350 -0.000 0.000 0.260 34 E C 0.618 176.964 176.600 -0.424 0.000 0.980 34 E CA -0.025 56.276 56.400 -0.166 0.000 0.927 34 E CB 0.647 30.267 29.700 -0.133 0.000 0.934 34 E HN 0.289 nan 8.360 nan 0.000 0.459 35 S N 1.547 116.900 115.700 -0.578 0.000 2.608 35 S HA 0.073 4.543 4.470 -0.000 0.000 0.261 35 S C 1.341 175.582 174.600 -0.599 0.000 1.314 35 S CA -0.797 56.764 58.200 -1.066 0.000 0.992 35 S CB 0.999 63.824 63.200 -0.625 0.000 0.935 35 S HN 0.308 nan 8.310 nan 0.000 0.564 36 V N 2.161 121.771 119.914 -0.508 0.000 2.250 36 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 36 V C 2.745 178.766 176.094 -0.122 0.000 1.065 36 V CA 2.647 64.853 62.300 -0.156 0.000 1.039 36 V CB -1.857 29.961 31.823 -0.010 0.000 0.647 36 V HN 1.083 nan 8.190 nan 0.000 0.446 37 G N -1.351 107.369 108.800 -0.133 0.000 2.459 37 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 37 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 37 G C 1.684 176.520 174.900 -0.106 0.000 1.183 37 G CA 1.528 46.569 45.100 -0.098 0.000 0.776 37 G HN 0.475 nan 8.290 nan 0.000 0.552 38 T N 0.758 115.224 114.554 -0.146 0.000 2.821 38 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 38 T C 2.282 176.910 174.700 -0.119 0.000 1.046 38 T CA 1.479 63.502 62.100 -0.128 0.000 1.139 38 T CB -0.163 68.618 68.868 -0.144 0.000 0.871 38 T HN 0.198 nan 8.240 nan 0.000 0.454 39 M N 1.544 121.061 119.600 -0.138 0.000 2.296 39 M HA 0.167 4.647 4.480 -0.000 0.000 0.265 39 M C 2.184 178.436 176.300 -0.081 0.000 1.064 39 M CA 1.106 56.340 55.300 -0.110 0.000 1.109 39 M CB -0.900 31.637 32.600 -0.106 0.000 1.396 39 M HN 0.202 nan 8.290 nan 0.000 0.430 40 G N 0.100 108.860 108.800 -0.068 0.000 2.422 40 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 40 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 40 G C 1.408 176.278 174.900 -0.050 0.000 1.146 40 G CA 0.925 45.998 45.100 -0.044 0.000 0.769 40 G HN 0.496 nan 8.290 nan 0.000 0.547 41 N N 0.789 119.453 118.700 -0.060 0.000 2.104 41 N HA -0.083 4.657 4.740 -0.000 0.000 0.190 41 N C 2.335 177.807 175.510 -0.063 0.000 1.024 41 N CA 0.815 53.831 53.050 -0.056 0.000 0.853 41 N CB -0.280 38.172 38.487 -0.058 0.000 1.008 41 N HN 0.179 nan 8.380 nan 0.000 0.424 42 R N 1.044 121.496 120.500 -0.080 0.000 2.081 42 R HA 0.028 4.368 4.340 -0.000 0.000 0.235 42 R C 2.441 178.684 176.300 -0.095 0.000 1.131 42 R CA 0.499 56.539 56.100 -0.099 0.000 0.960 42 R CB -1.194 29.021 30.300 -0.141 0.000 0.856 42 R HN 0.321 nan 8.270 nan 0.000 0.436 43 L N 0.978 122.155 121.223 -0.076 0.000 2.012 43 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 43 L C 2.733 179.581 176.870 -0.037 0.000 1.073 43 L CA 1.422 56.239 54.840 -0.038 0.000 0.748 43 L CB -0.600 41.460 42.059 0.001 0.000 0.891 43 L HN 0.131 nan 8.230 nan 0.000 0.431 44 Q N 0.782 120.559 119.800 -0.038 0.000 2.096 44 Q HA -0.278 4.062 4.340 -0.000 0.000 0.208 44 Q C 2.174 178.152 176.000 -0.038 0.000 0.993 44 Q CA 1.873 57.654 55.803 -0.035 0.000 0.862 44 Q CB -0.308 28.410 28.738 -0.033 0.000 0.915 44 Q HN 0.240 nan 8.270 nan 0.000 0.416 45 R N -0.204 120.271 120.500 -0.042 0.000 2.113 45 R HA -0.142 4.198 4.340 -0.000 0.000 0.244 45 R C 1.707 177.985 176.300 -0.037 0.000 1.142 45 R CA 1.789 57.865 56.100 -0.039 0.000 0.953 45 R CB -0.544 29.729 30.300 -0.045 0.000 0.860 45 R HN 0.597 nan 8.270 nan 0.000 0.438 46 I N -1.218 119.328 120.570 -0.041 0.000 3.850 46 I HA 0.206 4.376 4.170 -0.000 0.000 0.333 46 I C -0.934 175.144 176.117 -0.065 0.000 1.511 46 I CA -0.453 60.820 61.300 -0.045 0.000 1.199 46 I CB 0.019 38.001 38.000 -0.029 0.000 1.217 46 I HN -0.066 nan 8.210 nan 0.000 0.423 47 K N 0.847 121.215 120.400 -0.053 0.000 4.116 47 K HA -0.121 4.199 4.320 -0.000 0.000 0.277 47 K C -0.847 175.707 176.600 -0.075 0.000 0.835 47 K CA 0.280 56.534 56.287 -0.056 0.000 0.740 47 K CB -1.192 31.277 32.500 -0.052 0.000 1.714 47 K HN 0.420 nan 8.250 nan 0.000 0.433 48 V N 0.985 120.857 119.914 -0.069 0.000 2.623 48 V HA 0.125 4.245 4.120 -0.000 0.000 0.304 48 V C 0.134 176.213 176.094 -0.024 0.000 1.054 48 V CA -0.905 61.349 62.300 -0.075 0.000 0.882 48 V CB 1.794 33.560 31.823 -0.096 0.000 1.002 48 V HN 0.478 nan 8.190 nan 0.000 0.424 49 E N 4.359 124.547 120.200 -0.019 0.000 2.376 49 E HA 0.009 4.359 4.350 -0.000 0.000 0.266 49 E C 0.271 176.887 176.600 0.026 0.000 1.009 49 E CA -0.088 56.312 56.400 0.001 0.000 0.902 49 E CB 0.486 30.187 29.700 0.001 0.000 0.972 49 E HN 0.757 nan 8.360 nan 0.000 0.439 50 N N 3.898 122.609 118.700 0.018 0.000 2.400 50 N HA 0.000 4.740 4.740 -0.000 0.000 0.267 50 N C -1.262 174.273 175.510 0.042 0.000 1.208 50 N CA 0.194 53.260 53.050 0.027 0.000 0.951 50 N CB 0.541 39.033 38.487 0.008 0.000 1.227 50 N HN 0.308 nan 8.380 nan 0.000 0.488 51 T N 1.751 116.345 114.554 0.066 0.000 2.909 51 T HA 0.071 4.421 4.350 -0.000 0.000 0.299 51 T C 0.863 175.622 174.700 0.098 0.000 1.073 51 T CA -0.604 61.540 62.100 0.074 0.000 0.999 51 T CB 1.864 70.775 68.868 0.072 0.000 1.098 51 T HN 0.594 nan 8.240 nan 0.000 0.477 52 E N 1.482 121.741 120.200 0.098 0.000 2.048 52 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 52 E C 1.550 178.229 176.600 0.131 0.000 1.021 52 E CA 2.192 58.664 56.400 0.119 0.000 0.825 52 E CB 0.016 29.784 29.700 0.113 0.000 0.756 52 E HN 0.691 nan 8.360 nan 0.000 0.454 53 E N 0.527 120.797 120.200 0.117 0.000 2.130 53 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 53 E C 1.741 178.442 176.600 0.170 0.000 0.998 53 E CA 1.870 58.349 56.400 0.131 0.000 0.806 53 E CB -0.142 29.623 29.700 0.108 0.000 0.738 53 E HN 0.247 nan 8.360 nan 0.000 0.459 54 N N 0.090 118.900 118.700 0.184 0.000 2.142 54 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 54 N C 1.748 177.409 175.510 0.251 0.000 1.023 54 N CA 1.092 54.315 53.050 0.289 0.000 0.852 54 N CB -0.256 38.403 38.487 0.287 0.000 0.998 54 N HN 0.192 nan 8.380 nan 0.000 0.424 55 R N 0.685 121.285 120.500 0.167 0.000 2.103 55 R HA -0.068 4.272 4.340 -0.000 0.000 0.242 55 R C 2.217 178.580 176.300 0.106 0.000 1.142 55 R CA 1.071 57.242 56.100 0.118 0.000 0.960 55 R CB -0.155 30.215 30.300 0.117 0.000 0.858 55 R HN 0.225 nan 8.270 nan 0.000 0.439 56 R N 1.025 121.620 120.500 0.160 0.000 2.153 56 R HA -0.082 4.258 4.340 -0.000 0.000 0.218 56 R C 1.808 178.202 176.300 0.157 0.000 1.072 56 R CA 1.167 57.403 56.100 0.227 0.000 0.990 56 R CB 0.107 30.566 30.300 0.265 0.000 0.889 56 R HN 0.324 nan 8.270 nan 0.000 0.452 57 Q N -0.359 119.517 119.800 0.127 0.000 2.020 57 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 57 Q C 1.845 177.716 176.000 -0.214 0.000 0.982 57 Q CA 1.997 57.844 55.803 0.074 0.000 0.838 57 Q CB -0.242 28.651 28.738 0.260 0.000 0.899 57 Q HN 0.312 nan 8.270 nan 0.000 0.423 58 F N 1.232 120.849 119.950 -0.555 0.000 2.216 58 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 58 F C 1.897 177.224 175.800 -0.788 0.000 1.085 58 F CA 1.340 58.711 58.000 -1.048 0.000 1.326 58 F CB 0.121 38.311 39.000 -1.350 0.000 1.027 58 F HN -0.127 nan 8.300 nan 0.000 0.497 59 R N 0.099 120.167 120.500 -0.721 0.000 2.148 59 R HA -0.126 4.214 4.340 -0.000 0.000 0.223 59 R C 2.219 177.699 176.300 -1.367 0.000 1.088 59 R CA 1.276 56.649 56.100 -1.212 0.000 0.985 59 R CB -0.477 29.231 30.300 -0.986 0.000 0.880 59 R HN 0.471 nan 8.270 nan 0.000 0.451 60 E N 1.267 121.040 120.200 -0.713 0.000 2.150 60 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 60 E C 1.755 178.140 176.600 -0.359 0.000 0.985 60 E CA 0.940 57.144 56.400 -0.328 0.000 0.814 60 E CB 0.044 29.802 29.700 0.098 0.000 0.752 60 E HN 0.306 nan 8.360 nan 0.000 0.466 61 I N 0.817 121.075 120.570 -0.521 0.000 2.202 61 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 61 I C 2.346 178.169 176.117 -0.489 0.000 1.091 61 I CA 0.916 61.943 61.300 -0.455 0.000 1.368 61 I CB -0.202 37.476 38.000 -0.537 0.000 1.058 61 I HN 0.217 nan 8.210 nan 0.000 0.410 62 L N -0.282 120.423 121.223 -0.863 0.000 2.056 62 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 62 L C 2.497 179.186 176.870 -0.301 0.000 1.078 62 L CA 1.472 55.889 54.840 -0.704 0.000 0.749 62 L CB -0.696 40.625 42.059 -1.230 0.000 0.901 62 L HN 0.162 nan 8.230 nan 0.000 0.433 63 F N 0.277 120.020 119.950 -0.344 0.000 2.293 63 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 63 F C 2.557 178.316 175.800 -0.068 0.000 1.086 63 F CA 0.640 58.522 58.000 -0.197 0.000 1.375 63 F CB -0.338 38.483 39.000 -0.299 0.000 1.045 63 F HN 0.160 nan 8.300 nan 0.000 0.516 64 S N 0.607 116.355 115.700 0.080 0.000 2.803 64 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 64 S C 1.010 175.651 174.600 0.068 0.000 0.953 64 S CA 0.148 58.396 58.200 0.080 0.000 0.983 64 S CB -1.200 62.032 63.200 0.052 0.000 0.784 64 S HN 0.224 nan 8.310 nan 0.000 0.498 65 V N -0.629 119.343 119.914 0.098 0.000 3.394 65 V HA 0.222 4.342 4.120 -0.000 0.000 0.340 65 V C 0.187 176.320 176.094 0.064 0.000 1.174 65 V CA 0.087 62.441 62.300 0.090 0.000 1.368 65 V CB -2.045 29.861 31.823 0.138 0.000 1.111 65 V HN 0.576 nan 8.190 nan 0.000 0.420 66 D N 1.202 121.631 120.400 0.049 0.000 3.716 66 D HA -0.182 4.458 4.640 -0.000 0.000 0.220 66 D C 1.034 177.350 176.300 0.026 0.000 1.213 66 D CA 0.770 54.788 54.000 0.030 0.000 0.781 66 D CB -0.907 39.903 40.800 0.017 0.000 0.506 66 D HN 0.848 nan 8.370 nan 0.000 0.222 67 S N 1.616 117.332 115.700 0.027 0.000 2.461 67 S HA -0.293 4.177 4.470 -0.000 0.000 0.249 67 S C 2.001 176.610 174.600 0.015 0.000 1.012 67 S CA 1.929 60.144 58.200 0.025 0.000 0.982 67 S CB -0.398 62.815 63.200 0.021 0.000 0.764 67 S HN 0.915 nan 8.310 nan 0.000 0.506 68 S N 0.853 116.557 115.700 0.006 0.000 2.507 68 S HA 0.016 4.486 4.470 -0.000 0.000 0.235 68 S C 1.546 176.138 174.600 -0.014 0.000 0.988 68 S CA 0.576 58.774 58.200 -0.003 0.000 0.944 68 S CB -0.735 62.461 63.200 -0.007 0.000 0.762 68 S HN 0.506 nan 8.310 nan 0.000 0.526 69 I N 3.185 123.745 120.570 -0.018 0.000 2.264 69 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 69 I C 1.899 178.013 176.117 -0.004 0.000 1.111 69 I CA 1.304 62.579 61.300 -0.041 0.000 1.382 69 I CB -0.763 37.220 38.000 -0.029 0.000 1.060 69 I HN 0.378 nan 8.210 nan 0.000 0.418 70 N N -0.235 118.473 118.700 0.014 0.000 2.580 70 N HA -0.257 4.483 4.740 -0.000 0.000 0.193 70 N C 1.493 177.010 175.510 0.012 0.000 1.075 70 N CA 0.643 53.702 53.050 0.016 0.000 0.921 70 N CB -0.047 38.446 38.487 0.011 0.000 0.950 70 N HN 0.609 nan 8.380 nan 0.000 0.449 71 Q N -1.551 118.255 119.800 0.009 0.000 2.396 71 Q HA 0.153 4.493 4.340 -0.000 0.000 0.209 71 Q C 1.128 177.145 176.000 0.028 0.000 0.906 71 Q CA 0.393 56.204 55.803 0.012 0.000 0.927 71 Q CB 0.642 29.383 28.738 0.005 0.000 1.069 71 Q HN 0.157 nan 8.270 nan 0.000 0.523 72 S N -0.697 115.025 115.700 0.037 0.000 2.741 72 S HA 0.230 4.700 4.470 -0.000 0.000 0.245 72 S C 0.171 174.859 174.600 0.147 0.000 1.083 72 S CA -0.193 58.065 58.200 0.096 0.000 0.873 72 S CB 0.966 64.191 63.200 0.041 0.000 0.814 72 S HN 0.076 nan 8.310 nan 0.000 0.476 73 I N 1.965 122.585 120.570 0.082 0.000 2.339 73 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 73 I C 1.224 177.346 176.117 0.009 0.000 0.994 73 I CA -0.043 61.295 61.300 0.063 0.000 1.191 73 I CB 0.845 38.925 38.000 0.133 0.000 1.343 73 I HN 0.247 nan 8.210 nan 0.000 0.458 74 G N 4.396 113.161 108.800 -0.059 0.000 2.939 74 G HA2 0.387 4.347 3.960 -0.000 0.000 0.216 74 G HA3 0.387 4.347 3.960 -0.000 0.000 0.216 74 G C 0.515 175.391 174.900 -0.040 0.000 1.125 74 G CA 0.073 45.135 45.100 -0.064 0.000 0.766 74 G HN 0.744 nan 8.290 nan 0.000 0.541 75 G N -0.694 108.094 108.800 -0.020 0.000 2.746 75 G HA2 0.481 4.441 3.960 -0.000 0.000 0.297 75 G HA3 0.481 4.441 3.960 -0.000 0.000 0.297 75 G C -1.926 173.085 174.900 0.185 0.000 1.426 75 G CA -0.346 44.828 45.100 0.123 0.000 0.989 75 G HN 0.195 nan 8.290 nan 0.000 0.520 76 V N 2.630 122.662 119.914 0.197 0.000 2.448 76 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 76 V C -0.058 176.071 176.094 0.058 0.000 1.025 76 V CA -0.603 61.764 62.300 0.111 0.000 0.859 76 V CB 1.494 33.298 31.823 -0.030 0.000 0.988 76 V HN 0.647 nan 8.190 nan 0.000 0.431 77 I N 6.277 126.914 120.570 0.111 0.000 2.352 77 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 77 I C -0.148 175.962 176.117 -0.012 0.000 1.036 77 I CA 0.075 61.378 61.300 0.006 0.000 1.336 77 I CB 0.722 38.786 38.000 0.107 0.000 1.407 77 I HN 0.356 nan 8.210 nan 0.000 0.497 78 L N 5.813 126.976 121.223 -0.101 0.000 2.352 78 L HA 0.477 4.817 4.340 -0.000 0.000 0.269 78 L C -0.422 176.484 176.870 0.060 0.000 1.034 78 L CA -0.774 54.058 54.840 -0.013 0.000 0.806 78 L CB 1.376 43.376 42.059 -0.100 0.000 1.244 78 L HN 0.396 nan 8.230 nan 0.000 0.447 79 F N 0.541 120.490 119.950 -0.001 0.000 2.404 79 F HA 0.229 4.756 4.527 -0.000 0.000 0.339 79 F C 1.647 177.500 175.800 0.088 0.000 1.105 79 F CA -0.157 57.870 58.000 0.045 0.000 1.087 79 F CB 0.469 39.509 39.000 0.066 0.000 1.143 79 F HN 0.471 nan 8.300 nan 0.000 0.491 80 H N 4.193 122.890 119.070 -0.620 0.000 2.337 80 H HA -0.296 4.260 4.556 -0.000 0.000 0.288 80 H C 1.762 176.959 175.328 -0.217 0.000 1.117 80 H CA 2.790 58.598 56.048 -0.400 0.000 1.205 80 H CB 0.102 29.562 29.762 -0.505 0.000 1.353 80 H HN 0.882 nan 8.280 nan 0.000 0.480 81 E N -0.448 119.556 120.200 -0.326 0.000 2.077 81 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 81 E C 1.981 178.643 176.600 0.103 0.000 0.989 81 E CA 1.706 58.127 56.400 0.034 0.000 0.800 81 E CB -0.421 29.404 29.700 0.207 0.000 0.746 81 E HN 0.333 nan 8.360 nan 0.000 0.452 82 T N 1.295 115.942 114.554 0.155 0.000 2.915 82 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 82 T C 1.635 176.402 174.700 0.111 0.000 1.071 82 T CA 0.838 63.085 62.100 0.246 0.000 1.132 82 T CB -0.188 68.862 68.868 0.303 0.000 0.878 82 T HN 0.057 nan 8.240 nan 0.000 0.479 83 L N 0.163 121.292 121.223 -0.157 0.000 2.265 83 L HA 0.049 4.389 4.340 -0.000 0.000 0.215 83 L C 1.186 177.723 176.870 -0.556 0.000 1.117 83 L CA 1.511 56.095 54.840 -0.427 0.000 0.782 83 L CB -0.610 40.988 42.059 -0.768 0.000 0.914 83 L HN 0.357 nan 8.230 nan 0.000 0.441 84 Y N -1.819 118.425 120.300 -0.093 0.000 2.467 84 Y HA 0.264 4.814 4.550 -0.000 0.000 0.250 84 Y C 1.174 177.007 175.900 -0.112 0.000 1.155 84 Y CA -0.527 57.507 58.100 -0.110 0.000 1.249 84 Y CB 0.260 38.629 38.460 -0.152 0.000 1.146 84 Y HN 0.167 nan 8.280 nan 0.000 0.524 85 Q N 0.888 120.676 119.800 -0.021 0.000 2.382 85 Q HA 0.309 4.649 4.340 -0.000 0.000 0.229 85 Q C -0.489 175.147 176.000 -0.607 0.000 1.006 85 Q CA -0.054 55.643 55.803 -0.176 0.000 0.916 85 Q CB 1.158 29.911 28.738 0.025 0.000 1.235 85 Q HN 0.151 nan 8.270 nan 0.000 0.512 86 K N 0.207 120.167 120.400 -0.733 0.000 2.395 86 K HA 0.265 4.585 4.320 -0.000 0.000 0.245 86 K C -0.935 175.236 176.600 -0.715 0.000 1.017 86 K CA -0.926 54.930 56.287 -0.718 0.000 0.852 86 K CB 1.321 33.645 32.500 -0.292 0.000 1.311 86 K HN 0.479 nan 8.250 nan 0.000 0.452 87 D N 0.094 120.281 120.400 -0.356 0.000 2.325 87 D HA -0.006 4.634 4.640 -0.000 0.000 0.237 87 D C 0.409 176.702 176.300 -0.012 0.000 1.328 87 D CA 0.570 54.541 54.000 -0.048 0.000 0.918 87 D CB 0.723 41.520 40.800 -0.005 0.000 1.156 87 D HN 0.282 nan 8.370 nan 0.000 0.485 88 S N -0.510 115.221 115.700 0.052 0.000 2.754 88 S HA -0.007 4.463 4.470 -0.000 0.000 0.223 88 S C 0.516 175.130 174.600 0.024 0.000 0.951 88 S CA 0.174 58.400 58.200 0.042 0.000 0.954 88 S CB -0.020 63.216 63.200 0.061 0.000 0.780 88 S HN 0.302 nan 8.310 nan 0.000 0.509 89 Q N -0.546 119.261 119.800 0.011 0.000 2.089 89 Q HA 0.281 4.621 4.340 -0.000 0.000 0.248 89 Q C 0.902 176.893 176.000 -0.014 0.000 0.828 89 Q CA 0.015 55.821 55.803 0.004 0.000 1.102 89 Q CB 0.927 29.672 28.738 0.012 0.000 1.221 89 Q HN 0.410 nan 8.270 nan 0.000 0.455 90 G N 2.264 111.042 108.800 -0.037 0.000 2.175 90 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.265 90 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.265 90 G C 0.212 175.074 174.900 -0.063 0.000 0.979 90 G CA 0.816 45.883 45.100 -0.055 0.000 0.663 90 G HN 0.276 nan 8.290 nan 0.000 0.533 91 K N 0.343 120.712 120.400 -0.052 0.000 2.276 91 K HA 0.526 4.846 4.320 -0.000 0.000 0.283 91 K C 0.863 177.404 176.600 -0.098 0.000 1.044 91 K CA -0.801 55.459 56.287 -0.045 0.000 0.944 91 K CB 0.206 32.704 32.500 -0.005 0.000 1.012 91 K HN 0.193 nan 8.250 nan 0.000 0.472 92 L N 5.978 127.145 121.223 -0.093 0.000 2.534 92 L HA -0.032 4.308 4.340 -0.000 0.000 0.271 92 L C 1.005 177.830 176.870 -0.076 0.000 1.178 92 L CA -0.342 54.412 54.840 -0.144 0.000 0.907 92 L CB 0.092 42.097 42.059 -0.090 0.000 1.164 92 L HN 0.783 nan 8.230 nan 0.000 0.482 93 F N 2.507 122.439 119.950 -0.031 0.000 2.111 93 F HA -0.318 4.209 4.527 -0.000 0.000 0.300 93 F C 2.492 178.171 175.800 -0.202 0.000 1.088 93 F CA 2.023 59.982 58.000 -0.069 0.000 1.243 93 F CB -0.752 38.224 39.000 -0.041 0.000 0.996 93 F HN 0.581 nan 8.300 nan 0.000 0.483 94 R N 0.264 120.755 120.500 -0.016 0.000 2.096 94 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 94 R C 1.725 177.970 176.300 -0.092 0.000 1.127 94 R CA 1.881 57.904 56.100 -0.130 0.000 0.968 94 R CB -0.765 29.422 30.300 -0.188 0.000 0.861 94 R HN 0.166 nan 8.270 nan 0.000 0.440 95 N N 0.747 119.414 118.700 -0.054 0.000 2.331 95 N HA -0.002 4.738 4.740 -0.000 0.000 0.180 95 N C 1.783 177.284 175.510 -0.016 0.000 1.019 95 N CA 1.016 54.045 53.050 -0.035 0.000 0.881 95 N CB -0.028 38.444 38.487 -0.026 0.000 0.972 95 N HN 0.304 nan 8.380 nan 0.000 0.435 96 I N 0.803 121.377 120.570 0.008 0.000 2.179 96 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 96 I C 1.976 178.085 176.117 -0.013 0.000 1.088 96 I CA 0.883 62.201 61.300 0.030 0.000 1.357 96 I CB -0.142 37.920 38.000 0.105 0.000 1.051 96 I HN 0.043 nan 8.210 nan 0.000 0.409 97 L N 0.245 121.421 121.223 -0.078 0.000 2.017 97 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 97 L C 2.570 179.406 176.870 -0.057 0.000 1.073 97 L CA 1.380 56.153 54.840 -0.111 0.000 0.745 97 L CB -0.571 41.341 42.059 -0.245 0.000 0.894 97 L HN 0.094 nan 8.230 nan 0.000 0.432 98 K N 0.374 120.740 120.400 -0.056 0.000 2.044 98 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 98 K C 2.008 178.600 176.600 -0.014 0.000 1.049 98 K CA 1.640 57.908 56.287 -0.032 0.000 0.927 98 K CB -0.073 32.409 32.500 -0.030 0.000 0.713 98 K HN 0.277 nan 8.250 nan 0.000 0.443 99 E N -0.123 120.072 120.200 -0.010 0.000 2.150 99 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 99 E C 0.955 177.559 176.600 0.006 0.000 0.985 99 E CA 0.939 57.339 56.400 0.001 0.000 0.814 99 E CB 0.121 29.824 29.700 0.005 0.000 0.752 99 E HN 0.255 nan 8.360 nan 0.000 0.466 100 K N -0.281 120.124 120.400 0.009 0.000 2.569 100 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 100 K C 0.861 177.468 176.600 0.012 0.000 1.026 100 K CA 0.563 56.859 56.287 0.015 0.000 1.093 100 K CB 0.550 33.065 32.500 0.026 0.000 0.849 100 K HN 0.227 nan 8.250 nan 0.000 0.509 101 G N 1.639 110.443 108.800 0.007 0.000 2.175 101 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 101 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 101 G C 0.095 175.000 174.900 0.009 0.000 0.982 101 G CA -0.373 44.732 45.100 0.008 0.000 0.641 101 G HN 0.286 nan 8.290 nan 0.000 0.527 102 I N 1.648 122.222 120.570 0.007 0.000 2.336 102 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 102 I C 0.933 177.064 176.117 0.023 0.000 0.991 102 I CA -1.157 60.152 61.300 0.015 0.000 1.227 102 I CB 1.736 39.744 38.000 0.014 0.000 1.366 102 I HN -0.143 nan 8.210 nan 0.000 0.466 103 V N 7.164 127.117 119.914 0.065 0.000 2.599 103 V HA 0.025 4.145 4.120 -0.000 0.000 0.300 103 V C 0.455 176.648 176.094 0.166 0.000 1.034 103 V CA -0.205 62.174 62.300 0.132 0.000 1.115 103 V CB 1.031 32.972 31.823 0.196 0.000 0.934 103 V HN 0.397 nan 8.190 nan 0.000 0.485 104 V N 4.283 124.209 119.914 0.019 0.000 2.539 104 V HA 0.823 4.943 4.120 -0.000 0.000 0.292 104 V C 0.733 176.490 176.094 -0.562 0.000 1.045 104 V CA 0.190 62.384 62.300 -0.176 0.000 0.945 104 V CB 1.540 33.240 31.823 -0.205 0.000 0.993 104 V HN 1.055 nan 8.190 nan 0.000 0.464 105 G N 2.670 110.896 108.800 -0.957 0.000 2.714 105 G HA2 0.766 4.726 3.960 -0.000 0.000 0.292 105 G HA3 0.766 4.726 3.960 -0.000 0.000 0.292 105 G C -1.785 172.673 174.900 -0.736 0.000 1.308 105 G CA -0.574 43.616 45.100 -1.517 0.000 0.964 105 G HN 0.561 nan 8.290 nan 0.000 0.484 106 I N -0.742 119.484 120.570 -0.573 0.000 2.730 106 I HA 0.482 4.652 4.170 -0.000 0.000 0.298 106 I C -0.194 175.812 176.117 -0.185 0.000 1.089 106 I CA -1.216 59.845 61.300 -0.397 0.000 1.041 106 I CB 2.308 39.899 38.000 -0.682 0.000 1.235 106 I HN 0.422 nan 8.210 nan 0.000 0.423 107 K N 6.769 127.119 120.400 -0.083 0.000 2.338 107 K HA 0.271 4.591 4.320 -0.000 0.000 0.290 107 K C -0.140 176.494 176.600 0.056 0.000 1.069 107 K CA -0.023 56.285 56.287 0.035 0.000 0.941 107 K CB 0.340 32.916 32.500 0.127 0.000 1.023 107 K HN 0.773 nan 8.250 nan 0.000 0.477 108 L N 2.725 124.030 121.223 0.137 0.000 2.416 108 L HA 0.026 4.366 4.340 -0.000 0.000 0.216 108 L C 0.618 177.616 176.870 0.213 0.000 1.098 108 L CA -0.106 54.884 54.840 0.251 0.000 0.840 108 L CB -0.304 42.028 42.059 0.455 0.000 0.981 108 L HN 0.736 nan 8.230 nan 0.000 0.462 109 D N -0.615 119.752 120.400 -0.054 0.000 2.360 109 D HA 0.013 4.653 4.640 -0.000 0.000 0.242 109 D C 0.184 176.279 176.300 -0.342 0.000 1.184 109 D CA -0.165 53.449 54.000 -0.643 0.000 0.930 109 D CB 0.657 40.677 40.800 -1.301 0.000 1.161 109 D HN 0.012 nan 8.370 nan 0.000 0.447 110 Q N 0.116 119.690 119.800 -0.376 0.000 2.129 110 Q HA 0.410 4.750 4.340 -0.000 0.000 0.274 110 Q C -0.214 175.677 176.000 -0.182 0.000 0.854 110 Q CA -0.343 55.359 55.803 -0.168 0.000 1.123 110 Q CB 1.182 29.875 28.738 -0.074 0.000 1.226 110 Q HN 0.819 nan 8.270 nan 0.000 0.454 111 G N -0.378 108.256 108.800 -0.277 0.000 2.662 111 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.686 111 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.686 111 G C -0.041 174.744 174.900 -0.192 0.000 1.271 111 G CA -0.788 44.192 45.100 -0.200 0.000 0.816 111 G HN 0.325 nan 8.290 nan 0.000 0.608 112 G N -0.809 107.909 108.800 -0.137 0.000 2.588 112 G HA2 0.911 4.871 3.960 -0.000 0.000 0.281 112 G HA3 0.911 4.871 3.960 -0.000 0.000 0.281 112 G C 0.239 175.102 174.900 -0.060 0.000 1.236 112 G CA 0.496 45.537 45.100 -0.099 0.000 0.969 112 G HN 2.311 nan 8.290 nan 0.000 0.504 113 A N 0.640 123.439 122.820 -0.036 0.000 2.480 113 A HA 0.691 5.011 4.320 -0.000 0.000 0.289 113 A C -2.781 174.799 177.584 -0.008 0.000 1.044 113 A CA -1.051 50.976 52.037 -0.017 0.000 0.761 113 A CB 1.613 20.610 19.000 -0.005 0.000 1.289 113 A HN 0.546 nan 8.150 nan 0.000 0.401 114 P HA 0.073 nan 4.420 nan 0.000 0.264 114 P C -0.733 176.569 177.300 0.005 0.000 1.173 114 P CA 0.142 63.241 63.100 -0.002 0.000 0.761 114 P CB 0.518 32.217 31.700 -0.002 0.000 0.794 115 L N 3.034 124.261 121.223 0.006 0.000 2.277 115 L HA 0.396 4.736 4.340 -0.000 0.000 0.284 115 L C 0.834 177.709 176.870 0.009 0.000 1.028 115 L CA -0.958 53.889 54.840 0.011 0.000 0.835 115 L CB -0.065 42.001 42.059 0.013 0.000 1.215 115 L HN 0.448 nan 8.230 nan 0.000 0.425 116 A N 2.921 125.747 122.820 0.010 0.000 2.492 116 A HA 0.443 4.763 4.320 -0.000 0.000 0.236 116 A C 1.335 178.925 177.584 0.010 0.000 1.078 116 A CA 0.575 52.617 52.037 0.009 0.000 0.773 116 A CB -0.279 18.726 19.000 0.009 0.000 1.023 116 A HN 1.484 nan 8.150 nan 0.000 0.504 117 G N 0.026 108.832 108.800 0.009 0.000 2.160 117 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.251 117 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.251 117 G C 0.343 175.249 174.900 0.011 0.000 1.008 117 G CA 0.867 45.973 45.100 0.010 0.000 0.724 117 G HN 1.330 nan 8.290 nan 0.000 0.514 118 T N -0.759 113.801 114.554 0.010 0.000 2.907 118 T HA 0.548 4.898 4.350 -0.000 0.000 0.290 118 T C -0.173 174.533 174.700 0.010 0.000 1.066 118 T CA -0.187 61.919 62.100 0.011 0.000 1.012 118 T CB 1.229 70.103 68.868 0.011 0.000 1.184 118 T HN 0.322 nan 8.240 nan 0.000 0.522 119 N N 2.035 120.742 118.700 0.011 0.000 2.719 119 N HA 0.187 4.927 4.740 -0.000 0.000 0.243 119 N C -0.077 175.438 175.510 0.008 0.000 1.104 119 N CA 0.000 53.056 53.050 0.011 0.000 0.981 119 N CB -0.563 37.932 38.487 0.014 0.000 1.290 119 N HN 0.698 nan 8.380 nan 0.000 0.513 120 K N 0.245 120.649 120.400 0.006 0.000 3.130 120 K HA -0.234 4.086 4.320 -0.000 0.000 0.282 120 K C -0.539 176.061 176.600 0.000 0.000 1.145 120 K CA 0.947 57.236 56.287 0.002 0.000 0.831 120 K CB -0.878 31.624 32.500 0.003 0.000 1.226 120 K HN 0.702 nan 8.250 nan 0.000 0.478 121 E N 0.349 120.550 120.200 0.002 0.000 2.369 121 E HA 0.212 4.562 4.350 -0.000 0.000 0.255 121 E C 0.600 177.199 176.600 -0.001 0.000 1.172 121 E CA 0.320 56.721 56.400 0.001 0.000 0.932 121 E CB 0.801 30.504 29.700 0.006 0.000 1.040 121 E HN 0.312 nan 8.360 nan 0.000 0.454 122 T N -1.689 112.863 114.554 -0.004 0.000 2.887 122 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 122 T C -0.195 174.508 174.700 0.004 0.000 1.087 122 T CA -0.976 61.121 62.100 -0.006 0.000 1.009 122 T CB 1.714 70.569 68.868 -0.022 0.000 1.203 122 T HN 0.414 nan 8.240 nan 0.000 0.518 123 T N 0.168 114.728 114.554 0.009 0.000 2.807 123 T HA 0.789 5.139 4.350 -0.000 0.000 0.277 123 T C -0.889 173.816 174.700 0.009 0.000 1.006 123 T CA -0.700 61.422 62.100 0.036 0.000 1.006 123 T CB 0.944 69.852 68.868 0.065 0.000 1.274 123 T HN 0.564 nan 8.240 nan 0.000 0.569 124 I N 0.478 121.080 120.570 0.054 0.000 2.730 124 I HA 0.340 4.510 4.170 -0.000 0.000 0.298 124 I C -0.267 175.862 176.117 0.020 0.000 1.089 124 I CA -0.526 60.727 61.300 -0.079 0.000 1.041 124 I CB 2.389 40.238 38.000 -0.251 0.000 1.235 124 I HN 0.550 nan 8.210 nan 0.000 0.423 125 Q N 2.536 122.275 119.800 -0.100 0.000 2.205 125 Q HA 0.661 5.001 4.340 -0.000 0.000 0.249 125 Q C 0.472 176.437 176.000 -0.058 0.000 0.948 125 Q CA -0.040 55.759 55.803 -0.006 0.000 0.895 125 Q CB 1.514 30.229 28.738 -0.039 0.000 1.249 125 Q HN 0.976 nan 8.270 nan 0.000 0.458 126 G N 0.194 109.095 108.800 0.169 0.000 2.273 126 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.162 126 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.162 126 G C 0.403 175.552 174.900 0.414 0.000 1.006 126 G CA -0.322 44.928 45.100 0.250 0.000 0.704 126 G HN 0.510 nan 8.290 nan 0.000 0.487 127 L N 0.594 122.035 121.223 0.363 0.000 2.341 127 L HA 0.250 4.590 4.340 -0.000 0.000 0.214 127 L C 0.537 177.498 176.870 0.152 0.000 1.115 127 L CA 0.126 55.107 54.840 0.235 0.000 0.820 127 L CB -0.134 42.008 42.059 0.139 0.000 0.944 127 L HN 0.026 nan 8.230 nan 0.000 0.452 128 D N 0.985 121.463 120.400 0.129 0.000 2.417 128 D HA 0.280 4.920 4.640 -0.000 0.000 0.250 128 D C 1.166 177.513 176.300 0.078 0.000 1.166 128 D CA 1.196 55.246 54.000 0.083 0.000 0.881 128 D CB 1.147 41.986 40.800 0.065 0.000 1.164 128 D HN 0.262 nan 8.370 nan 0.000 0.467 129 G N 1.900 110.735 108.800 0.058 0.000 2.159 129 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.256 129 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.256 129 G C 0.991 175.930 174.900 0.066 0.000 0.977 129 G CA 0.372 45.499 45.100 0.045 0.000 0.652 129 G HN 0.487 nan 8.290 nan 0.000 0.531 130 L N 1.234 122.514 121.223 0.095 0.000 2.017 130 L HA 0.156 4.496 4.340 -0.000 0.000 0.208 130 L C 2.726 179.659 176.870 0.105 0.000 1.073 130 L CA 3.091 58.011 54.840 0.135 0.000 0.745 130 L CB -1.025 41.135 42.059 0.167 0.000 0.894 130 L HN 0.274 nan 8.230 nan 0.000 0.432 131 S N -0.563 115.176 115.700 0.066 0.000 2.359 131 S HA -0.248 4.222 4.470 -0.000 0.000 0.222 131 S C 1.772 176.393 174.600 0.035 0.000 1.038 131 S CA 1.695 59.922 58.200 0.046 0.000 1.051 131 S CB -0.221 62.996 63.200 0.029 0.000 0.944 131 S HN 0.543 nan 8.310 nan 0.000 0.433 132 E N 0.853 121.064 120.200 0.018 0.000 2.070 132 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 132 E C 2.324 178.901 176.600 -0.038 0.000 1.004 132 E CA 1.199 57.593 56.400 -0.009 0.000 0.805 132 E CB -0.169 29.521 29.700 -0.016 0.000 0.744 132 E HN 0.371 nan 8.360 nan 0.000 0.451 133 R N -0.197 120.281 120.500 -0.037 0.000 2.073 133 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 133 R C 2.508 178.765 176.300 -0.071 0.000 1.134 133 R CA 1.447 57.465 56.100 -0.136 0.000 0.952 133 R CB -0.853 29.454 30.300 0.012 0.000 0.850 133 R HN 0.280 nan 8.270 nan 0.000 0.433 134 C N 0.322 119.710 119.300 0.146 0.000 2.413 134 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 134 C C 2.996 178.068 174.990 0.138 0.000 1.228 134 C CA 0.970 60.123 59.018 0.225 0.000 1.731 134 C CB -1.089 26.744 27.740 0.155 0.000 2.042 134 C HN 0.618 nan 8.230 nan 0.000 0.468 135 A N -0.063 122.793 122.820 0.061 0.000 1.908 135 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 135 A C 2.056 179.652 177.584 0.021 0.000 1.181 135 A CA 2.306 54.365 52.037 0.036 0.000 0.627 135 A CB -0.748 18.261 19.000 0.014 0.000 0.818 135 A HN 0.660 nan 8.150 nan 0.000 0.445 136 Q N -1.474 118.305 119.800 -0.036 0.000 2.167 136 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 136 Q C 1.587 177.596 176.000 0.014 0.000 0.970 136 Q CA 1.808 57.582 55.803 -0.049 0.000 0.855 136 Q CB -0.567 28.094 28.738 -0.129 0.000 0.911 136 Q HN 0.688 nan 8.270 nan 0.000 0.438 137 Y N 0.142 120.487 120.300 0.076 0.000 2.293 137 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 137 Y C 2.096 178.007 175.900 0.017 0.000 1.137 137 Y CA 1.374 59.508 58.100 0.056 0.000 1.202 137 Y CB -0.274 38.212 38.460 0.043 0.000 0.990 137 Y HN 0.106 nan 8.280 nan 0.000 0.537 138 K N 0.845 121.346 120.400 0.168 0.000 2.147 138 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 138 K C 1.858 178.499 176.600 0.068 0.000 1.049 138 K CA 1.338 57.684 56.287 0.097 0.000 0.936 138 K CB -0.094 32.451 32.500 0.075 0.000 0.722 138 K HN 0.116 nan 8.250 nan 0.000 0.446 139 K N 0.093 120.533 120.400 0.066 0.000 2.148 139 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 139 K C 0.473 177.103 176.600 0.049 0.000 1.050 139 K CA 1.339 57.654 56.287 0.046 0.000 0.942 139 K CB 0.087 32.609 32.500 0.035 0.000 0.724 139 K HN 0.164 nan 8.250 nan 0.000 0.446 140 D N -0.315 120.130 120.400 0.075 0.000 2.325 140 D HA 0.059 4.699 4.640 -0.000 0.000 0.234 140 D C 0.499 176.799 176.300 -0.001 0.000 1.122 140 D CA 0.456 54.489 54.000 0.055 0.000 0.850 140 D CB 0.471 41.337 40.800 0.110 0.000 0.921 140 D HN 0.381 nan 8.370 nan 0.000 0.513 141 G N 0.145 108.948 108.800 0.005 0.000 2.149 141 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 141 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 141 G C 0.286 175.161 174.900 -0.042 0.000 1.018 141 G CA 0.092 45.181 45.100 -0.018 0.000 0.728 141 G HN 0.279 nan 8.290 nan 0.000 0.508 142 V N -0.130 119.764 119.914 -0.034 0.000 2.837 142 V HA 0.589 4.709 4.120 -0.000 0.000 0.310 142 V C 0.642 176.716 176.094 -0.034 0.000 1.059 142 V CA -0.145 62.096 62.300 -0.098 0.000 1.004 142 V CB 1.817 33.557 31.823 -0.138 0.000 1.045 142 V HN 0.231 nan 8.190 nan 0.000 0.465 143 D N 0.984 121.373 120.400 -0.019 0.000 2.525 143 D HA 0.224 4.864 4.640 -0.000 0.000 0.231 143 D C -0.492 175.919 176.300 0.186 0.000 1.216 143 D CA 0.510 54.564 54.000 0.091 0.000 0.813 143 D CB 1.275 42.157 40.800 0.136 0.000 1.108 143 D HN 0.465 nan 8.370 nan 0.000 0.524 144 F N -0.729 119.216 119.950 -0.010 0.000 2.678 144 F HA 0.674 5.201 4.527 -0.000 0.000 0.308 144 F C -0.731 175.075 175.800 0.011 0.000 1.118 144 F CA -1.066 56.933 58.000 -0.002 0.000 0.959 144 F CB 1.147 40.141 39.000 -0.009 0.000 1.305 144 F HN -0.201 nan 8.300 nan 0.000 0.443 145 G N 1.245 110.209 108.800 0.274 0.000 2.730 145 G HA2 0.641 4.601 3.960 -0.000 0.000 0.289 145 G HA3 0.641 4.601 3.960 -0.000 0.000 0.289 145 G C -2.320 172.812 174.900 0.386 0.000 1.341 145 G CA -1.174 44.039 45.100 0.189 0.000 0.932 145 G HN 0.815 nan 8.290 nan 0.000 0.481 146 K N -0.075 120.515 120.400 0.317 0.000 2.513 146 K HA 0.340 4.660 4.320 -0.000 0.000 0.251 146 K C -2.194 174.496 176.600 0.149 0.000 0.939 146 K CA -0.811 55.642 56.287 0.278 0.000 0.793 146 K CB 2.560 35.179 32.500 0.200 0.000 1.241 146 K HN 0.575 nan 8.250 nan 0.000 0.431 147 W N 6.505 127.649 121.300 -0.261 0.000 2.687 147 W HA 0.342 5.002 4.660 -0.000 0.000 0.328 147 W C -1.463 174.890 176.519 -0.278 0.000 1.012 147 W CA -0.593 56.460 57.345 -0.487 0.000 1.262 147 W CB 1.217 29.903 29.460 -1.291 0.000 1.331 147 W HN 0.637 nan 8.180 nan 0.000 0.433 148 R N 4.123 124.502 120.500 -0.201 0.000 2.229 148 R HA 0.624 4.964 4.340 -0.000 0.000 0.328 148 R C -0.444 175.770 176.300 -0.143 0.000 1.009 148 R CA 0.017 56.049 56.100 -0.113 0.000 0.864 148 R CB 1.075 31.302 30.300 -0.121 0.000 1.085 148 R HN 0.437 nan 8.270 nan 0.000 0.453 149 A N 3.611 126.431 122.820 -0.000 0.000 2.320 149 A HA 0.612 4.932 4.320 -0.000 0.000 0.334 149 A C -1.029 176.545 177.584 -0.017 0.000 1.147 149 A CA -0.649 51.389 52.037 0.002 0.000 0.820 149 A CB 1.767 20.815 19.000 0.081 0.000 1.218 149 A HN 0.502 nan 8.150 nan 0.000 0.482 150 V N 2.516 122.414 119.914 -0.026 0.000 2.443 150 V HA 0.432 4.552 4.120 -0.000 0.000 0.293 150 V C -0.709 175.375 176.094 -0.016 0.000 1.021 150 V CA -0.102 62.182 62.300 -0.026 0.000 0.848 150 V CB 0.959 32.756 31.823 -0.044 0.000 0.998 150 V HN 0.727 nan 8.190 nan 0.000 0.424 151 L N 5.609 126.824 121.223 -0.013 0.000 2.365 151 L HA 0.732 5.072 4.340 -0.000 0.000 0.273 151 L C -0.101 176.754 176.870 -0.026 0.000 1.000 151 L CA -0.678 54.153 54.840 -0.015 0.000 0.819 151 L CB 2.232 44.284 42.059 -0.011 0.000 1.284 151 L HN 0.546 nan 8.230 nan 0.000 0.418 152 R N 2.581 123.063 120.500 -0.031 0.000 2.873 152 R HA 0.707 5.047 4.340 -0.000 0.000 0.264 152 R C -1.025 175.228 176.300 -0.078 0.000 1.026 152 R CA -0.768 55.306 56.100 -0.042 0.000 1.002 152 R CB 2.156 32.444 30.300 -0.020 0.000 1.174 152 R HN 0.468 nan 8.270 nan 0.000 0.488 153 I N 1.760 122.252 120.570 -0.130 0.000 2.330 153 I HA 0.592 4.762 4.170 -0.000 0.000 0.286 153 I C -0.155 175.921 176.117 -0.068 0.000 1.025 153 I CA -0.234 60.935 61.300 -0.219 0.000 1.197 153 I CB 1.141 38.765 38.000 -0.627 0.000 1.358 153 I HN 0.786 nan 8.210 nan 0.000 0.467 154 A N 4.928 127.738 122.820 -0.017 0.000 2.806 154 A HA 0.405 4.725 4.320 -0.000 0.000 0.310 154 A C -1.569 176.039 177.584 0.040 0.000 1.169 154 A CA -0.556 51.498 52.037 0.029 0.000 0.621 154 A CB 0.834 19.849 19.000 0.025 0.000 1.412 154 A HN 0.498 nan 8.150 nan 0.000 0.576 155 D N 0.486 120.909 120.400 0.038 0.000 2.343 155 D HA 0.394 5.034 4.640 -0.000 0.000 0.255 155 D C 0.105 176.423 176.300 0.031 0.000 1.187 155 D CA 1.044 55.067 54.000 0.037 0.000 0.875 155 D CB 0.418 41.236 40.800 0.031 0.000 1.136 155 D HN 0.505 nan 8.370 nan 0.000 0.469 156 Q N 0.843 120.663 119.800 0.034 0.000 2.480 156 Q HA -0.208 4.132 4.340 -0.000 0.000 0.265 156 Q C -0.946 175.072 176.000 0.029 0.000 1.072 156 Q CA 0.639 56.461 55.803 0.031 0.000 1.018 156 Q CB -1.594 27.158 28.738 0.024 0.000 1.433 156 Q HN 0.481 nan 8.270 nan 0.000 0.513 157 C N -0.132 119.185 119.300 0.028 0.000 2.626 157 C HA 0.632 5.092 4.460 -0.000 0.000 0.310 157 C C -2.277 172.720 174.990 0.011 0.000 1.191 157 C CA -1.482 57.545 59.018 0.016 0.000 1.517 157 C CB 1.596 29.338 27.740 0.004 0.000 2.102 157 C HN 0.138 nan 8.230 nan 0.000 0.479 158 P HA 0.285 nan 4.420 nan 0.000 0.284 158 P C -0.350 176.967 177.300 0.028 0.000 1.253 158 P CA 0.089 63.196 63.100 0.012 0.000 0.800 158 P CB 0.978 32.684 31.700 0.009 0.000 0.961 159 S N 1.037 116.752 115.700 0.023 0.000 2.686 159 S HA 0.206 4.676 4.470 -0.000 0.000 0.270 159 S C 1.218 175.835 174.600 0.028 0.000 1.194 159 S CA -0.185 58.032 58.200 0.028 0.000 0.990 159 S CB 0.055 63.268 63.200 0.023 0.000 1.029 159 S HN 0.306 nan 8.310 nan 0.000 0.560 160 S N 0.314 116.032 115.700 0.029 0.000 2.423 160 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 160 S C 1.632 176.246 174.600 0.022 0.000 1.014 160 S CA 0.896 59.112 58.200 0.027 0.000 0.965 160 S CB -0.725 62.491 63.200 0.027 0.000 0.785 160 S HN 0.632 nan 8.310 nan 0.000 0.495 161 L N 1.926 123.162 121.223 0.021 0.000 2.109 161 L HA 0.173 4.513 4.340 -0.000 0.000 0.207 161 L C 2.325 179.207 176.870 0.020 0.000 1.086 161 L CA 1.559 56.411 54.840 0.020 0.000 0.760 161 L CB -0.970 41.101 42.059 0.019 0.000 0.910 161 L HN 0.228 nan 8.230 nan 0.000 0.437 162 A N -0.288 122.543 122.820 0.019 0.000 1.898 162 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 162 A C 2.258 179.853 177.584 0.017 0.000 1.181 162 A CA 1.899 53.947 52.037 0.018 0.000 0.620 162 A CB -0.784 18.225 19.000 0.015 0.000 0.819 162 A HN 0.485 nan 8.150 nan 0.000 0.442 163 I N 0.063 120.643 120.570 0.016 0.000 2.252 163 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 163 I C 2.892 179.013 176.117 0.007 0.000 1.102 163 I CA 1.741 63.047 61.300 0.011 0.000 1.385 163 I CB -0.359 37.649 38.000 0.013 0.000 1.064 163 I HN 0.627 nan 8.210 nan 0.000 0.414 164 Q N 1.355 121.161 119.800 0.011 0.000 2.084 164 Q HA -0.299 4.041 4.340 -0.000 0.000 0.202 164 Q C 1.986 177.991 176.000 0.009 0.000 0.978 164 Q CA 2.237 58.046 55.803 0.010 0.000 0.844 164 Q CB -0.203 28.544 28.738 0.015 0.000 0.898 164 Q HN 0.507 nan 8.270 nan 0.000 0.426 165 E N 0.880 121.090 120.200 0.018 0.000 2.086 165 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 165 E C 1.687 178.306 176.600 0.031 0.000 0.975 165 E CA 1.397 57.812 56.400 0.026 0.000 0.813 165 E CB -0.198 29.521 29.700 0.032 0.000 0.768 165 E HN 0.435 nan 8.360 nan 0.000 0.457 166 N N 0.304 119.026 118.700 0.036 0.000 2.364 166 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 166 N C 1.515 177.032 175.510 0.011 0.000 1.022 166 N CA 1.090 54.175 53.050 0.058 0.000 0.883 166 N CB -0.035 38.486 38.487 0.057 0.000 0.965 166 N HN 0.312 nan 8.380 nan 0.000 0.438 167 A N 1.412 124.217 122.820 -0.025 0.000 1.970 167 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 167 A C 2.013 179.515 177.584 -0.137 0.000 1.170 167 A CA 0.805 52.794 52.037 -0.078 0.000 0.645 167 A CB -0.136 18.821 19.000 -0.071 0.000 0.816 167 A HN 0.224 nan 8.150 nan 0.000 0.447 168 N N 0.414 119.054 118.700 -0.100 0.000 2.300 168 N HA -0.045 4.695 4.740 -0.000 0.000 0.179 168 N C 1.928 177.309 175.510 -0.214 0.000 1.016 168 N CA 1.232 54.186 53.050 -0.161 0.000 0.876 168 N CB -0.289 38.193 38.487 -0.007 0.000 0.979 168 N HN 0.456 nan 8.380 nan 0.000 0.432 169 A N 1.545 124.299 122.820 -0.110 0.000 1.873 169 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 169 A C 2.354 179.700 177.584 -0.398 0.000 1.186 169 A CA 0.796 52.755 52.037 -0.131 0.000 0.616 169 A CB -0.743 18.326 19.000 0.115 0.000 0.823 169 A HN 0.157 nan 8.150 nan 0.000 0.442 170 L N -0.775 120.257 121.223 -0.318 0.000 2.131 170 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 170 L C 2.929 179.615 176.870 -0.307 0.000 1.092 170 L CA 1.023 55.627 54.840 -0.393 0.000 0.759 170 L CB -0.318 41.631 42.059 -0.185 0.000 0.903 170 L HN 0.450 nan 8.230 nan 0.000 0.435 171 A N -0.925 121.651 122.820 -0.406 0.000 2.067 171 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 171 A C 2.330 179.606 177.584 -0.514 0.000 1.156 171 A CA 0.592 52.322 52.037 -0.512 0.000 0.683 171 A CB -0.210 18.344 19.000 -0.744 0.000 0.808 171 A HN 0.196 nan 8.150 nan 0.000 0.455 172 R N -1.169 119.059 120.500 -0.454 0.000 2.057 172 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 172 R C 2.112 178.297 176.300 -0.192 0.000 1.136 172 R CA 1.813 57.796 56.100 -0.196 0.000 0.952 172 R CB -1.062 29.170 30.300 -0.114 0.000 0.848 172 R HN 0.770 nan 8.270 nan 0.000 0.430 173 Y N 1.039 121.041 120.300 -0.497 0.000 2.333 173 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 173 Y C 2.021 177.757 175.900 -0.274 0.000 1.144 173 Y CA 1.294 59.096 58.100 -0.496 0.000 1.228 173 Y CB -0.234 37.595 38.460 -1.052 0.000 0.985 173 Y HN 0.046 nan 8.280 nan 0.000 0.542 174 A N -0.537 121.934 122.820 -0.580 0.000 1.929 174 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 174 A C 2.472 179.859 177.584 -0.329 0.000 1.176 174 A CA 1.459 53.142 52.037 -0.590 0.000 0.628 174 A CB -1.290 17.546 19.000 -0.274 0.000 0.816 174 A HN 0.513 nan 8.150 nan 0.000 0.444 175 S N -0.338 115.249 115.700 -0.189 0.000 2.368 175 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 175 S C 1.898 176.456 174.600 -0.071 0.000 1.030 175 S CA 1.492 59.655 58.200 -0.062 0.000 0.999 175 S CB -0.478 62.740 63.200 0.030 0.000 0.844 175 S HN 0.480 nan 8.310 nan 0.000 0.459 176 I N 0.705 121.213 120.570 -0.103 0.000 2.202 176 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 176 I C 2.603 178.673 176.117 -0.077 0.000 1.091 176 I CA 0.868 62.131 61.300 -0.063 0.000 1.368 176 I CB -0.511 37.468 38.000 -0.035 0.000 1.058 176 I HN 0.401 nan 8.210 nan 0.000 0.410 177 C N 0.466 119.663 119.300 -0.171 0.000 2.393 177 C HA -0.229 4.231 4.460 -0.000 0.000 0.276 177 C C 2.842 177.794 174.990 -0.064 0.000 1.215 177 C CA 1.118 60.056 59.018 -0.133 0.000 1.743 177 C CB -1.183 26.381 27.740 -0.293 0.000 2.044 177 C HN 0.519 nan 8.230 nan 0.000 0.464 178 Q N -0.487 119.269 119.800 -0.073 0.000 2.291 178 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 178 Q C 2.040 178.038 176.000 -0.003 0.000 0.976 178 Q CA 1.036 56.832 55.803 -0.012 0.000 0.875 178 Q CB -0.230 28.518 28.738 0.018 0.000 0.927 178 Q HN 0.635 nan 8.270 nan 0.000 0.450 179 Q N -0.174 119.621 119.800 -0.008 0.000 2.451 179 Q HA 0.056 4.396 4.340 -0.000 0.000 0.206 179 Q C 0.559 176.562 176.000 0.005 0.000 0.947 179 Q CA 0.602 56.404 55.803 -0.001 0.000 0.937 179 Q CB 0.398 29.136 28.738 0.001 0.000 1.025 179 Q HN 0.381 nan 8.270 nan 0.000 0.511 180 N N -1.201 117.505 118.700 0.010 0.000 2.197 180 N HA 0.145 4.885 4.740 -0.000 0.000 0.228 180 N C 0.205 175.735 175.510 0.033 0.000 1.212 180 N CA 0.612 53.676 53.050 0.024 0.000 0.883 180 N CB 1.734 40.245 38.487 0.039 0.000 1.107 180 N HN 0.222 nan 8.380 nan 0.000 0.519 181 G N 1.215 110.032 108.800 0.029 0.000 2.131 181 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.223 181 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.223 181 G C -0.174 174.757 174.900 0.053 0.000 0.990 181 G CA -0.139 44.983 45.100 0.037 0.000 0.671 181 G HN 0.197 nan 8.290 nan 0.000 0.521 182 L N 0.058 121.310 121.223 0.049 0.000 2.334 182 L HA 0.726 5.066 4.340 -0.000 0.000 0.272 182 L C 0.545 177.458 176.870 0.072 0.000 1.020 182 L CA -1.354 53.529 54.840 0.072 0.000 0.812 182 L CB 2.002 44.100 42.059 0.066 0.000 1.264 182 L HN -0.082 nan 8.230 nan 0.000 0.439 183 V N 3.407 123.398 119.914 0.128 0.000 2.407 183 V HA 0.306 4.426 4.120 -0.000 0.000 0.278 183 V C -2.059 174.099 176.094 0.106 0.000 1.037 183 V CA -1.510 60.842 62.300 0.087 0.000 0.900 183 V CB 1.692 33.556 31.823 0.070 0.000 0.983 183 V HN 0.567 nan 8.190 nan 0.000 0.459 184 P HA 0.330 nan 4.420 nan 0.000 0.287 184 P C -0.586 176.782 177.300 0.114 0.000 1.281 184 P CA -0.162 62.943 63.100 0.008 0.000 0.781 184 P CB 0.761 32.283 31.700 -0.296 0.000 0.903 185 I N 4.143 124.865 120.570 0.253 0.000 2.281 185 I HA 0.103 4.273 4.170 -0.000 0.000 0.293 185 I C 0.319 176.568 176.117 0.219 0.000 1.085 185 I CA -0.857 60.546 61.300 0.172 0.000 1.257 185 I CB 0.909 39.017 38.000 0.179 0.000 1.430 185 I HN 0.012 nan 8.210 nan 0.000 0.489 186 V N 6.758 126.758 119.914 0.142 0.000 2.421 186 V HA 0.024 4.144 4.120 -0.000 0.000 0.271 186 V C 0.696 176.822 176.094 0.054 0.000 1.031 186 V CA 0.049 62.414 62.300 0.109 0.000 1.032 186 V CB 0.353 32.166 31.823 -0.017 0.000 1.009 186 V HN 0.690 nan 8.190 nan 0.000 0.477 187 E N 7.867 128.110 120.200 0.072 0.000 2.267 187 E HA 0.298 4.648 4.350 -0.000 0.000 0.241 187 E C -2.544 174.082 176.600 0.044 0.000 0.950 187 E CA -1.933 54.495 56.400 0.047 0.000 0.776 187 E CB 1.441 31.173 29.700 0.053 0.000 1.207 187 E HN 0.476 nan 8.360 nan 0.000 0.436 188 P HA 0.170 nan 4.420 nan 0.000 0.273 188 P C -0.753 176.558 177.300 0.019 0.000 1.531 188 P CA -0.256 62.856 63.100 0.020 0.000 1.027 188 P CB 0.443 32.139 31.700 -0.006 0.000 1.387 189 E N 2.803 123.013 120.200 0.018 0.000 2.259 189 E HA 0.225 4.575 4.350 -0.000 0.000 0.281 189 E C -0.632 175.973 176.600 0.009 0.000 1.037 189 E CA -0.697 55.715 56.400 0.020 0.000 0.854 189 E CB 0.834 30.541 29.700 0.013 0.000 1.051 189 E HN 0.112 nan 8.360 nan 0.000 0.409 190 V N 6.636 126.557 119.914 0.012 0.000 2.353 190 V HA 0.095 4.215 4.120 -0.000 0.000 0.264 190 V C 0.384 176.479 176.094 0.001 0.000 1.049 190 V CA -0.478 61.818 62.300 -0.007 0.000 0.896 190 V CB 0.256 32.066 31.823 -0.021 0.000 1.025 190 V HN 0.704 nan 8.190 nan 0.000 0.475 191 I N 9.388 129.955 120.570 -0.005 0.000 2.815 191 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 191 I C -1.155 174.986 176.117 0.039 0.000 1.209 191 I CA -0.996 60.304 61.300 0.001 0.000 1.431 191 I CB 0.844 38.838 38.000 -0.010 0.000 1.351 191 I HN 0.475 nan 8.210 nan 0.000 0.585 192 P HA 0.121 nan 4.420 nan 0.000 0.261 192 P C -0.662 176.708 177.300 0.117 0.000 1.268 192 P CA -0.149 63.016 63.100 0.108 0.000 0.833 192 P CB 0.034 31.742 31.700 0.014 0.000 1.231 193 D N 0.989 121.432 120.400 0.072 0.000 2.525 193 D HA 0.347 4.987 4.640 -0.000 0.000 0.235 193 D C 1.486 177.883 176.300 0.162 0.000 1.137 193 D CA 1.761 55.813 54.000 0.085 0.000 0.868 193 D CB -0.137 40.690 40.800 0.044 0.000 1.180 193 D HN 0.244 nan 8.370 nan 0.000 0.465 194 G N 1.933 110.798 108.800 0.107 0.000 2.483 194 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.521 194 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.521 194 G C 0.148 175.003 174.900 -0.076 0.000 1.278 194 G CA -0.309 44.833 45.100 0.069 0.000 0.965 194 G HN 0.421 nan 8.290 nan 0.000 0.504 195 D N 0.180 120.555 120.400 -0.041 0.000 2.346 195 D HA 0.086 4.726 4.640 -0.000 0.000 0.206 195 D C 1.478 177.721 176.300 -0.096 0.000 1.001 195 D CA 0.852 54.815 54.000 -0.063 0.000 0.871 195 D CB -0.226 40.602 40.800 0.046 0.000 0.943 195 D HN 0.614 nan 8.370 nan 0.000 0.518 196 H N 0.396 119.508 119.070 0.070 0.000 2.895 196 H HA 0.115 4.671 4.556 -0.000 0.000 0.371 196 H C 0.234 175.629 175.328 0.112 0.000 1.219 196 H CA 0.100 56.218 56.048 0.117 0.000 1.431 196 H CB 0.381 30.168 29.762 0.042 0.000 1.414 196 H HN 0.026 nan 8.280 nan 0.000 0.617 197 D N 0.329 120.883 120.400 0.256 0.000 2.560 197 D HA 0.086 4.726 4.640 -0.000 0.000 0.277 197 D C 1.661 178.066 176.300 0.176 0.000 1.194 197 D CA -0.867 53.252 54.000 0.198 0.000 1.092 197 D CB 0.430 41.377 40.800 0.246 0.000 1.169 197 D HN 0.456 nan 8.370 nan 0.000 0.607 198 L N -0.654 120.580 121.223 0.017 0.000 1.994 198 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 198 L C 2.371 179.272 176.870 0.052 0.000 1.071 198 L CA 1.664 56.428 54.840 -0.126 0.000 0.745 198 L CB -0.446 41.370 42.059 -0.406 0.000 0.892 198 L HN 0.585 nan 8.230 nan 0.000 0.431 199 E N -0.663 119.600 120.200 0.105 0.000 2.118 199 E HA -0.312 4.038 4.350 -0.000 0.000 0.195 199 E C 2.104 178.827 176.600 0.204 0.000 0.992 199 E CA 1.403 57.883 56.400 0.133 0.000 0.804 199 E CB -0.086 29.683 29.700 0.115 0.000 0.741 199 E HN 0.454 nan 8.360 nan 0.000 0.458 200 H N 0.458 119.583 119.070 0.090 0.000 2.321 200 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 200 H C 2.341 177.714 175.328 0.075 0.000 1.087 200 H CA 1.606 57.696 56.048 0.070 0.000 1.319 200 H CB -0.873 28.931 29.762 0.069 0.000 1.379 200 H HN 0.294 nan 8.280 nan 0.000 0.501 201 C N 0.727 120.121 119.300 0.157 0.000 2.440 201 C HA -0.066 4.394 4.460 -0.000 0.000 0.278 201 C C 2.802 177.840 174.990 0.080 0.000 1.295 201 C CA 1.416 60.453 59.018 0.031 0.000 1.738 201 C CB -1.081 26.711 27.740 0.086 0.000 1.987 201 C HN 0.712 nan 8.230 nan 0.000 0.492 202 Q N -1.353 118.512 119.800 0.109 0.000 2.124 202 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 202 Q C 2.033 178.127 176.000 0.156 0.000 0.977 202 Q CA 1.954 57.820 55.803 0.105 0.000 0.850 202 Q CB -0.530 28.258 28.738 0.084 0.000 0.901 202 Q HN 0.882 nan 8.270 nan 0.000 0.429 203 Y N 0.186 120.534 120.300 0.080 0.000 2.220 203 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 203 Y C 2.055 177.996 175.900 0.069 0.000 1.129 203 Y CA 1.385 59.534 58.100 0.081 0.000 1.161 203 Y CB 0.002 38.523 38.460 0.103 0.000 0.997 203 Y HN -0.063 nan 8.280 nan 0.000 0.522 204 V N -0.357 119.750 119.914 0.323 0.000 2.295 204 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 204 V C 2.272 178.386 176.094 0.033 0.000 1.049 204 V CA 2.459 64.853 62.300 0.155 0.000 1.024 204 V CB -1.090 30.760 31.823 0.046 0.000 0.648 204 V HN 0.469 nan 8.190 nan 0.000 0.447 205 T N -0.471 114.099 114.554 0.027 0.000 2.720 205 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 205 T C 1.812 176.516 174.700 0.008 0.000 1.037 205 T CA 1.854 63.965 62.100 0.019 0.000 1.144 205 T CB -0.276 68.613 68.868 0.035 0.000 0.864 205 T HN 0.598 nan 8.240 nan 0.000 0.444 206 E N 0.558 120.749 120.200 -0.015 0.000 2.110 206 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 206 E C 2.253 178.807 176.600 -0.077 0.000 0.988 206 E CA 1.084 57.457 56.400 -0.046 0.000 0.804 206 E CB -0.092 29.555 29.700 -0.089 0.000 0.745 206 E HN 0.517 nan 8.360 nan 0.000 0.458 207 K N 0.901 121.228 120.400 -0.122 0.000 2.103 207 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 207 K C 2.004 178.587 176.600 -0.028 0.000 1.052 207 K CA 1.039 57.268 56.287 -0.097 0.000 0.945 207 K CB 0.003 32.428 32.500 -0.124 0.000 0.722 207 K HN -0.078 nan 8.250 nan 0.000 0.443 208 V N 1.890 121.797 119.914 -0.012 0.000 2.295 208 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 208 V C 2.365 178.467 176.094 0.012 0.000 1.049 208 V CA 1.723 64.024 62.300 0.001 0.000 1.024 208 V CB -0.403 31.421 31.823 0.003 0.000 0.648 208 V HN 0.302 nan 8.190 nan 0.000 0.447 209 L N 0.186 121.432 121.223 0.038 0.000 2.141 209 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 209 L C 2.684 179.643 176.870 0.149 0.000 1.094 209 L CA 1.364 56.269 54.840 0.109 0.000 0.763 209 L CB -0.839 41.307 42.059 0.147 0.000 0.908 209 L HN 0.317 nan 8.230 nan 0.000 0.437 210 A N 0.199 123.064 122.820 0.074 0.000 1.940 210 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 210 A C 2.519 180.140 177.584 0.061 0.000 1.176 210 A CA 1.874 53.954 52.037 0.071 0.000 0.631 210 A CB -0.623 18.387 19.000 0.018 0.000 0.814 210 A HN 0.402 nan 8.150 nan 0.000 0.446 211 A N -0.844 121.991 122.820 0.025 0.000 1.930 211 A HA 0.136 4.456 4.320 -0.000 0.000 0.215 211 A C 2.184 179.749 177.584 -0.031 0.000 1.176 211 A CA 1.337 53.376 52.037 0.003 0.000 0.632 211 A CB -0.788 18.210 19.000 -0.004 0.000 0.819 211 A HN 0.325 nan 8.150 nan 0.000 0.445 212 V N -1.000 118.872 119.914 -0.071 0.000 2.287 212 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 212 V C 2.389 178.306 176.094 -0.295 0.000 1.053 212 V CA 2.220 64.393 62.300 -0.211 0.000 1.027 212 V CB -1.067 30.586 31.823 -0.282 0.000 0.646 212 V HN 0.702 nan 8.190 nan 0.000 0.447 213 Y N -0.344 119.942 120.300 -0.023 0.000 2.352 213 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 213 Y C 2.529 178.424 175.900 -0.008 0.000 1.136 213 Y CA 1.291 59.381 58.100 -0.016 0.000 1.227 213 Y CB -0.245 38.209 38.460 -0.010 0.000 0.991 213 Y HN 0.063 nan 8.280 nan 0.000 0.545 214 K N 0.688 121.137 120.400 0.082 0.000 2.057 214 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 214 K C 2.227 178.843 176.600 0.027 0.000 1.050 214 K CA 1.069 57.389 56.287 0.055 0.000 0.935 214 K CB -0.353 32.170 32.500 0.038 0.000 0.715 214 K HN 0.302 nan 8.250 nan 0.000 0.439 215 A N 1.488 124.302 122.820 -0.011 0.000 1.865 215 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 215 A C 2.094 179.666 177.584 -0.020 0.000 1.191 215 A CA 1.258 53.284 52.037 -0.019 0.000 0.623 215 A CB -0.603 18.339 19.000 -0.097 0.000 0.826 215 A HN 0.222 nan 8.150 nan 0.000 0.444 216 L N 0.388 121.553 121.223 -0.095 0.000 2.043 216 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 216 L C 2.196 179.084 176.870 0.031 0.000 1.075 216 L CA 2.271 57.077 54.840 -0.057 0.000 0.752 216 L CB -1.720 40.281 42.059 -0.097 0.000 0.891 216 L HN 0.716 nan 8.230 nan 0.000 0.432 217 N N -0.615 118.115 118.700 0.050 0.000 2.084 217 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 217 N C 1.449 176.934 175.510 -0.042 0.000 1.030 217 N CA 1.459 54.534 53.050 0.043 0.000 0.849 217 N CB 0.051 38.576 38.487 0.064 0.000 1.012 217 N HN 0.303 nan 8.380 nan 0.000 0.423 218 D N -0.247 120.130 120.400 -0.038 0.000 2.149 218 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 218 D C 1.041 177.121 176.300 -0.367 0.000 0.990 218 D CA 1.148 55.055 54.000 -0.156 0.000 0.839 218 D CB -0.633 40.132 40.800 -0.059 0.000 0.948 218 D HN 0.600 nan 8.370 nan 0.000 0.460 219 H N -0.575 118.330 119.070 -0.275 0.000 2.556 219 H HA 0.021 4.577 4.556 -0.000 0.000 0.268 219 H C 0.001 175.204 175.328 -0.208 0.000 0.996 219 H CA 0.365 56.267 56.048 -0.242 0.000 1.157 219 H CB 0.002 29.705 29.762 -0.098 0.000 1.355 219 H HN 0.425 nan 8.280 nan 0.000 0.597 220 H N -2.223 116.919 119.070 0.120 0.000 2.969 220 H HA -0.120 4.436 4.556 -0.000 0.000 0.269 220 H C -0.137 175.256 175.328 0.108 0.000 1.230 220 H CA 0.113 56.219 56.048 0.097 0.000 1.123 220 H CB -1.899 27.905 29.762 0.069 0.000 1.289 220 H HN 0.027 nan 8.280 nan 0.000 0.364 221 V N 0.943 120.956 119.914 0.165 0.000 2.686 221 V HA -0.019 4.101 4.120 -0.000 0.000 0.295 221 V C 0.530 176.738 176.094 0.190 0.000 1.055 221 V CA -0.157 62.227 62.300 0.140 0.000 1.050 221 V CB 0.380 32.235 31.823 0.053 0.000 0.984 221 V HN 0.309 nan 8.190 nan 0.000 0.482 222 Y N 5.172 125.499 120.300 0.045 0.000 2.539 222 Y HA 0.267 4.817 4.550 -0.000 0.000 0.352 222 Y C 0.910 176.839 175.900 0.048 0.000 1.004 222 Y CA -0.792 57.335 58.100 0.046 0.000 1.278 222 Y CB 0.163 38.639 38.460 0.027 0.000 1.136 222 Y HN 0.602 nan 8.280 nan 0.000 0.528 223 L N 3.374 124.526 121.223 -0.119 0.000 2.079 223 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 223 L C 1.522 178.209 176.870 -0.306 0.000 1.081 223 L CA 1.503 56.267 54.840 -0.126 0.000 0.752 223 L CB -0.231 41.815 42.059 -0.022 0.000 0.896 223 L HN 0.511 nan 8.230 nan 0.000 0.433 224 E N 0.295 120.098 120.200 -0.661 0.000 2.463 224 E HA -0.091 4.259 4.350 -0.000 0.000 0.201 224 E C 1.376 177.709 176.600 -0.444 0.000 1.045 224 E CA 0.857 56.912 56.400 -0.574 0.000 0.872 224 E CB -0.351 28.998 29.700 -0.586 0.000 0.797 224 E HN 0.411 nan 8.360 nan 0.000 0.538 225 G N -0.272 108.290 108.800 -0.397 0.000 4.547 225 G HA2 0.261 4.221 3.960 -0.000 0.000 0.301 225 G HA3 0.261 4.221 3.960 -0.000 0.000 0.301 225 G C -0.249 174.637 174.900 -0.023 0.000 1.240 225 G CA -0.271 44.799 45.100 -0.050 0.000 0.970 225 G HN 0.030 nan 8.290 nan 0.000 0.574 226 T N -0.050 114.462 114.554 -0.069 0.000 2.841 226 T HA 0.685 5.035 4.350 -0.000 0.000 0.296 226 T C -0.995 173.675 174.700 -0.049 0.000 1.166 226 T CA -0.351 61.725 62.100 -0.038 0.000 1.007 226 T CB 1.980 70.834 68.868 -0.025 0.000 1.253 226 T HN 0.028 nan 8.240 nan 0.000 0.511 227 L N 1.471 122.668 121.223 -0.043 0.000 2.350 227 L HA 0.761 5.101 4.340 -0.000 0.000 0.260 227 L C -1.527 175.308 176.870 -0.058 0.000 1.015 227 L CA -1.173 53.616 54.840 -0.085 0.000 0.821 227 L CB 2.154 44.123 42.059 -0.150 0.000 1.370 227 L HN 0.388 nan 8.230 nan 0.000 0.416 228 L N 2.051 123.207 121.223 -0.111 0.000 2.356 228 L HA 0.459 4.799 4.340 -0.000 0.000 0.277 228 L C -0.670 176.093 176.870 -0.179 0.000 0.996 228 L CA -0.134 54.647 54.840 -0.098 0.000 0.822 228 L CB 1.427 43.433 42.059 -0.089 0.000 1.256 228 L HN 0.544 nan 8.230 nan 0.000 0.413 229 K N 6.898 127.232 120.400 -0.110 0.000 2.762 229 K HA 0.513 4.833 4.320 -0.000 0.000 0.180 229 K C -2.757 173.824 176.600 -0.032 0.000 1.067 229 K CA -1.504 54.725 56.287 -0.098 0.000 0.973 229 K CB 0.839 33.325 32.500 -0.024 0.000 1.290 229 K HN 0.394 nan 8.250 nan 0.000 0.604 230 P HA 0.200 nan 4.420 nan 0.000 0.287 230 P C -1.266 176.134 177.300 0.165 0.000 1.296 230 P CA -0.623 62.504 63.100 0.044 0.000 0.811 230 P CB 0.633 32.352 31.700 0.032 0.000 1.211 231 N N -0.788 118.005 118.700 0.154 0.000 2.524 231 N HA 0.424 5.164 4.740 -0.000 0.000 0.283 231 N C 0.141 175.777 175.510 0.210 0.000 1.142 231 N CA -0.710 52.438 53.050 0.163 0.000 0.984 231 N CB 0.253 38.790 38.487 0.085 0.000 1.155 231 N HN 0.287 nan 8.380 nan 0.000 0.467 232 M N 0.989 120.666 119.600 0.129 0.000 2.226 232 M HA 0.106 4.586 4.480 -0.000 0.000 0.324 232 M C -0.586 175.703 176.300 -0.018 0.000 1.112 232 M CA -0.483 54.784 55.300 -0.056 0.000 1.176 232 M CB 0.861 33.337 32.600 -0.207 0.000 1.430 232 M HN 0.356 nan 8.290 nan 0.000 0.462 233 V N 2.765 122.656 119.914 -0.038 0.000 2.405 233 V HA 0.288 4.408 4.120 -0.000 0.000 0.264 233 V C 0.376 176.428 176.094 -0.070 0.000 1.048 233 V CA -0.112 62.174 62.300 -0.024 0.000 0.966 233 V CB -0.101 31.716 31.823 -0.010 0.000 1.015 233 V HN 0.992 nan 8.190 nan 0.000 0.477 234 T N 2.579 117.102 114.554 -0.052 0.000 2.831 234 T HA 0.856 5.206 4.350 -0.000 0.000 0.287 234 T C -0.116 174.535 174.700 -0.083 0.000 1.070 234 T CA -0.326 61.708 62.100 -0.110 0.000 1.010 234 T CB 1.950 70.784 68.868 -0.057 0.000 1.264 234 T HN 0.798 nan 8.240 nan 0.000 0.532 235 A N 0.184 122.914 122.820 -0.149 0.000 2.332 235 A HA 0.717 5.037 4.320 -0.000 0.000 0.258 235 A C 1.055 178.571 177.584 -0.114 0.000 1.087 235 A CA -0.176 51.819 52.037 -0.071 0.000 0.802 235 A CB -0.664 18.371 19.000 0.058 0.000 1.042 235 A HN 1.461 nan 8.150 nan 0.000 0.489 236 G N -0.950 107.577 108.800 -0.455 0.000 2.474 236 G HA2 0.165 4.125 3.960 -0.000 0.000 0.233 236 G HA3 0.165 4.125 3.960 -0.000 0.000 0.233 236 G C 0.739 175.542 174.900 -0.161 0.000 1.278 236 G CA 0.556 45.240 45.100 -0.694 0.000 0.861 236 G HN 0.975 nan 8.290 nan 0.000 0.567 237 H N 2.155 121.129 119.070 -0.161 0.000 2.321 237 H HA -0.194 4.362 4.556 -0.000 0.000 0.295 237 H C 2.551 177.836 175.328 -0.072 0.000 1.102 237 H CA 2.403 58.403 56.048 -0.079 0.000 1.266 237 H CB -0.064 29.669 29.762 -0.048 0.000 1.363 237 H HN 0.503 nan 8.280 nan 0.000 0.492 238 A N -0.705 122.075 122.820 -0.066 0.000 2.278 238 A HA 0.151 4.471 4.320 -0.000 0.000 0.212 238 A C 0.922 178.448 177.584 -0.096 0.000 1.213 238 A CA 0.281 52.243 52.037 -0.125 0.000 0.840 238 A CB -0.929 18.034 19.000 -0.061 0.000 0.866 238 A HN 0.479 nan 8.150 nan 0.000 0.489 239 C N 1.387 120.631 119.300 -0.093 0.000 2.632 239 C HA 0.353 4.813 4.460 -0.000 0.000 0.415 239 C C 2.175 177.147 174.990 -0.029 0.000 1.332 239 C CA 0.652 59.642 59.018 -0.047 0.000 1.874 239 C CB -0.240 27.490 27.740 -0.017 0.000 2.596 239 C HN 0.657 nan 8.230 nan 0.000 0.590 240 T N 2.343 116.883 114.554 -0.024 0.000 3.054 240 T HA 0.073 4.423 4.350 -0.000 0.000 0.259 240 T C 0.610 175.282 174.700 -0.046 0.000 1.092 240 T CA 0.426 62.504 62.100 -0.038 0.000 1.121 240 T CB -0.120 68.727 68.868 -0.036 0.000 0.912 240 T HN 0.802 nan 8.240 nan 0.000 0.489 241 K N 1.827 122.202 120.400 -0.042 0.000 2.319 241 K HA 0.292 4.612 4.320 -0.000 0.000 0.265 241 K C -0.183 176.295 176.600 -0.203 0.000 1.000 241 K CA -0.262 55.933 56.287 -0.153 0.000 0.943 241 K CB 0.417 32.781 32.500 -0.228 0.000 0.950 241 K HN 0.042 nan 8.250 nan 0.000 0.485 242 K N 2.582 122.802 120.400 -0.301 0.000 2.244 242 K HA 0.317 4.637 4.320 -0.000 0.000 0.260 242 K C -0.813 175.579 176.600 -0.346 0.000 0.951 242 K CA -0.519 55.649 56.287 -0.198 0.000 0.826 242 K CB 1.009 33.449 32.500 -0.101 0.000 1.108 242 K HN 0.430 nan 8.250 nan 0.000 0.433 243 Y N -0.553 119.748 120.300 0.000 0.000 2.621 243 Y HA 0.384 4.934 4.550 -0.000 0.000 0.334 243 Y C 1.053 176.956 175.900 0.005 0.000 1.074 243 Y CA -0.732 57.371 58.100 0.005 0.000 1.149 243 Y CB 1.669 40.134 38.460 0.009 0.000 1.302 243 Y HN 0.390 nan 8.280 nan 0.000 0.501 244 T N 1.065 115.742 114.554 0.204 0.000 2.944 244 T HA 0.279 4.629 4.350 -0.000 0.000 0.284 244 T C -1.998 172.756 174.700 0.089 0.000 1.010 244 T CA -2.298 59.867 62.100 0.110 0.000 1.025 244 T CB 1.151 70.069 68.868 0.083 0.000 1.079 244 T HN 0.342 nan 8.240 nan 0.000 0.516 245 P HA -0.020 nan 4.420 nan 0.000 0.217 245 P C 0.939 178.256 177.300 0.028 0.000 1.150 245 P CA 0.822 63.943 63.100 0.035 0.000 0.832 245 P CB 0.239 31.963 31.700 0.040 0.000 0.787 246 E N -0.427 119.799 120.200 0.042 0.000 2.110 246 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 246 E C 2.061 178.684 176.600 0.038 0.000 0.988 246 E CA 1.281 57.704 56.400 0.037 0.000 0.804 246 E CB -0.766 28.958 29.700 0.040 0.000 0.745 246 E HN 0.414 nan 8.360 nan 0.000 0.458 247 Q N -0.359 119.477 119.800 0.060 0.000 2.137 247 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 247 Q C 2.198 178.202 176.000 0.007 0.000 0.960 247 Q CA 0.877 56.721 55.803 0.069 0.000 0.847 247 Q CB 0.122 28.962 28.738 0.170 0.000 0.915 247 Q HN 0.125 nan 8.270 nan 0.000 0.448 248 V N 1.077 120.984 119.914 -0.011 0.000 2.295 248 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 248 V C 2.246 178.301 176.094 -0.065 0.000 1.049 248 V CA 1.965 64.222 62.300 -0.072 0.000 1.024 248 V CB -0.873 30.911 31.823 -0.065 0.000 0.648 248 V HN 0.406 nan 8.190 nan 0.000 0.447 249 A N -1.095 121.699 122.820 -0.044 0.000 1.930 249 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 249 A C 2.244 179.820 177.584 -0.013 0.000 1.175 249 A CA 1.791 53.805 52.037 -0.039 0.000 0.627 249 A CB -0.444 18.545 19.000 -0.019 0.000 0.815 249 A HN 0.412 nan 8.150 nan 0.000 0.443 250 M N -0.655 118.943 119.600 -0.003 0.000 2.229 250 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 250 M C 2.422 178.725 176.300 0.004 0.000 1.063 250 M CA 1.486 56.787 55.300 0.000 0.000 1.114 250 M CB -0.780 31.825 32.600 0.008 0.000 1.387 250 M HN 0.514 nan 8.290 nan 0.000 0.420 251 A N -0.739 122.080 122.820 -0.001 0.000 1.929 251 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 251 A C 2.164 179.762 177.584 0.023 0.000 1.176 251 A CA 1.855 53.898 52.037 0.009 0.000 0.628 251 A CB -0.854 18.135 19.000 -0.019 0.000 0.816 251 A HN 0.417 nan 8.150 nan 0.000 0.444 252 T N -0.280 114.275 114.554 0.002 0.000 2.701 252 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 252 T C 1.911 176.664 174.700 0.089 0.000 1.040 252 T CA 1.742 63.858 62.100 0.027 0.000 1.147 252 T CB -0.408 68.423 68.868 -0.062 0.000 0.865 252 T HN 0.126 nan 8.240 nan 0.000 0.426 253 V N 1.469 121.436 119.914 0.089 0.000 2.407 253 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 253 V C 2.776 178.941 176.094 0.118 0.000 1.055 253 V CA 1.930 64.318 62.300 0.146 0.000 1.049 253 V CB -1.112 30.788 31.823 0.128 0.000 0.662 253 V HN 0.538 nan 8.190 nan 0.000 0.455 254 T N 0.397 114.981 114.554 0.050 0.000 2.708 254 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 254 T C 2.092 176.963 174.700 0.285 0.000 1.037 254 T CA 1.713 63.880 62.100 0.111 0.000 1.146 254 T CB -0.438 68.487 68.868 0.094 0.000 0.865 254 T HN 0.578 nan 8.240 nan 0.000 0.435 255 A N 1.293 124.212 122.820 0.164 0.000 1.883 255 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 255 A C 2.304 179.975 177.584 0.146 0.000 1.186 255 A CA 1.364 53.480 52.037 0.132 0.000 0.624 255 A CB -0.926 18.123 19.000 0.082 0.000 0.822 255 A HN 0.497 nan 8.150 nan 0.000 0.444 256 L N -0.334 120.977 121.223 0.147 0.000 2.083 256 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 256 L C 2.644 179.682 176.870 0.281 0.000 1.083 256 L CA 1.533 56.419 54.840 0.076 0.000 0.752 256 L CB -0.824 41.154 42.059 -0.134 0.000 0.899 256 L HN 0.773 nan 8.230 nan 0.000 0.433 257 H N -0.237 118.992 119.070 0.264 0.000 2.548 257 H HA -0.010 4.546 4.556 -0.000 0.000 0.268 257 H C 1.991 177.417 175.328 0.164 0.000 0.975 257 H CA 0.632 56.879 56.048 0.331 0.000 1.195 257 H CB -0.145 29.772 29.762 0.257 0.000 1.397 257 H HN 0.144 nan 8.280 nan 0.000 0.572 258 R N 0.367 120.883 120.500 0.027 0.000 2.275 258 R HA 0.035 4.375 4.340 -0.000 0.000 0.199 258 R C 1.319 177.598 176.300 -0.035 0.000 0.989 258 R CA 1.387 57.431 56.100 -0.093 0.000 1.016 258 R CB 0.400 30.695 30.300 -0.007 0.000 0.918 258 R HN 0.635 nan 8.270 nan 0.000 0.473 259 T N -5.456 109.102 114.554 0.006 0.000 3.051 259 T HA 0.241 4.591 4.350 -0.000 0.000 0.254 259 T C 0.217 174.847 174.700 -0.116 0.000 0.916 259 T CA -0.383 61.708 62.100 -0.015 0.000 0.894 259 T CB 0.362 69.245 68.868 0.025 0.000 1.251 259 T HN -0.204 nan 8.240 nan 0.000 0.517 260 V N 4.564 124.406 119.914 -0.120 0.000 2.407 260 V HA 0.459 4.579 4.120 -0.000 0.000 0.278 260 V C -2.477 173.569 176.094 -0.080 0.000 1.037 260 V CA -2.144 59.918 62.300 -0.396 0.000 0.900 260 V CB 1.029 32.563 31.823 -0.481 0.000 0.983 260 V HN 0.220 nan 8.190 nan 0.000 0.459 261 P HA 0.136 nan 4.420 nan 0.000 0.269 261 P C 0.588 177.968 177.300 0.133 0.000 1.215 261 P CA -0.091 62.971 63.100 -0.063 0.000 0.780 261 P CB 0.790 32.413 31.700 -0.129 0.000 0.898 262 A N 2.816 125.651 122.820 0.025 0.000 2.015 262 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 262 A C 2.070 179.637 177.584 -0.028 0.000 1.163 262 A CA 1.745 53.730 52.037 -0.087 0.000 0.646 262 A CB -1.488 17.422 19.000 -0.151 0.000 0.806 262 A HN 0.557 nan 8.150 nan 0.000 0.448 263 A N -0.407 122.402 122.820 -0.019 0.000 2.125 263 A HA 0.202 4.522 4.320 -0.000 0.000 0.219 263 A C 1.000 178.574 177.584 -0.016 0.000 1.156 263 A CA 0.800 52.815 52.037 -0.037 0.000 0.671 263 A CB -0.679 18.285 19.000 -0.060 0.000 0.794 263 A HN 0.302 nan 8.150 nan 0.000 0.459 264 V N 1.979 121.930 119.914 0.062 0.000 2.479 264 V HA 0.063 4.183 4.120 -0.000 0.000 0.281 264 V C -0.976 175.189 176.094 0.118 0.000 1.031 264 V CA -0.709 61.627 62.300 0.059 0.000 1.038 264 V CB 0.962 32.802 31.823 0.029 0.000 0.981 264 V HN 0.349 nan 8.190 nan 0.000 0.478 265 P HA 0.048 nan 4.420 nan 0.000 0.217 265 P C 0.608 177.946 177.300 0.063 0.000 1.151 265 P CA 1.056 64.173 63.100 0.029 0.000 0.828 265 P CB 0.490 32.171 31.700 -0.032 0.000 0.788 266 G N 0.041 108.841 108.800 0.001 0.000 2.682 266 G HA2 0.566 4.526 3.960 -0.000 0.000 0.300 266 G HA3 0.566 4.526 3.960 -0.000 0.000 0.300 266 G C -1.647 173.152 174.900 -0.169 0.000 1.391 266 G CA -0.561 44.510 45.100 -0.049 0.000 0.990 266 G HN 0.172 nan 8.290 nan 0.000 0.501 267 I N -0.078 120.342 120.570 -0.250 0.000 2.382 267 I HA 0.661 4.831 4.170 -0.000 0.000 0.286 267 I C -0.887 174.899 176.117 -0.552 0.000 1.002 267 I CA -0.701 60.312 61.300 -0.478 0.000 1.135 267 I CB 1.395 38.971 38.000 -0.706 0.000 1.288 267 I HN 0.324 nan 8.210 nan 0.000 0.448 268 C N 7.436 126.438 119.300 -0.498 0.000 2.294 268 C HA 0.495 4.955 4.460 -0.000 0.000 0.319 268 C C -0.031 174.763 174.990 -0.327 0.000 1.164 268 C CA -0.557 58.223 59.018 -0.396 0.000 1.497 268 C CB -0.790 26.775 27.740 -0.291 0.000 2.061 268 C HN 0.679 nan 8.230 nan 0.000 0.438 269 F N 3.860 123.792 119.950 -0.030 0.000 2.529 269 F HA 0.341 4.868 4.527 -0.000 0.000 0.365 269 F C 0.815 176.719 175.800 0.174 0.000 1.102 269 F CA -0.639 57.402 58.000 0.068 0.000 1.271 269 F CB 0.528 39.610 39.000 0.137 0.000 1.120 269 F HN 0.443 nan 8.300 nan 0.000 0.579 270 L N 0.666 122.110 121.223 0.368 0.000 2.439 270 L HA 0.463 4.803 4.340 -0.000 0.000 0.261 270 L C 0.748 177.831 176.870 0.354 0.000 1.153 270 L CA -0.048 54.989 54.840 0.327 0.000 0.808 270 L CB 0.801 42.967 42.059 0.177 0.000 1.126 270 L HN 0.632 nan 8.230 nan 0.000 0.460 271 S N -0.725 115.107 115.700 0.221 0.000 2.506 271 S HA 0.277 4.747 4.470 -0.000 0.000 0.219 271 S C 1.186 175.756 174.600 -0.051 0.000 1.031 271 S CA 0.111 58.285 58.200 -0.043 0.000 0.911 271 S CB -0.722 62.192 63.200 -0.478 0.000 0.812 271 S HN 1.348 nan 8.310 nan 0.000 0.497 272 G N 1.525 110.321 108.800 -0.007 0.000 2.632 272 G HA2 0.216 4.176 3.960 -0.000 0.000 0.333 272 G HA3 0.216 4.176 3.960 -0.000 0.000 0.333 272 G C 1.106 175.961 174.900 -0.074 0.000 0.136 272 G CA 0.274 45.355 45.100 -0.031 0.000 1.181 272 G HN 1.637 nan 8.290 nan 0.000 0.530 273 G N 2.706 111.452 108.800 -0.091 0.000 3.079 273 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.214 273 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.214 273 G C 0.899 175.746 174.900 -0.087 0.000 1.335 273 G CA 0.537 45.571 45.100 -0.111 0.000 0.822 273 G HN 1.237 nan 8.290 nan 0.000 0.545 274 M N 2.840 122.387 119.600 -0.089 0.000 2.219 274 M HA 0.318 4.798 4.480 -0.000 0.000 0.340 274 M C 1.583 177.815 176.300 -0.113 0.000 1.135 274 M CA 0.811 56.056 55.300 -0.092 0.000 0.976 274 M CB 0.427 32.942 32.600 -0.142 0.000 1.713 274 M HN 0.901 nan 8.290 nan 0.000 0.457 275 S N 2.370 118.022 115.700 -0.080 0.000 2.580 275 S HA 0.028 4.498 4.470 -0.000 0.000 0.266 275 S C 0.805 175.322 174.600 -0.137 0.000 1.354 275 S CA -0.443 57.709 58.200 -0.080 0.000 1.008 275 S CB 0.640 63.815 63.200 -0.043 0.000 0.898 275 S HN 0.800 nan 8.310 nan 0.000 0.555 276 E N 0.459 120.586 120.200 -0.122 0.000 2.097 276 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 276 E C 1.816 178.315 176.600 -0.170 0.000 1.000 276 E CA 1.725 58.037 56.400 -0.147 0.000 0.804 276 E CB -0.109 29.543 29.700 -0.080 0.000 0.740 276 E HN 0.825 nan 8.360 nan 0.000 0.454 277 E N 0.652 120.779 120.200 -0.120 0.000 2.140 277 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 277 E C 1.432 177.970 176.600 -0.104 0.000 0.973 277 E CA 0.828 57.155 56.400 -0.123 0.000 0.829 277 E CB 0.097 29.750 29.700 -0.077 0.000 0.781 277 E HN 0.069 nan 8.360 nan 0.000 0.466 278 D N 0.031 120.385 120.400 -0.078 0.000 2.117 278 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 278 D C 1.716 177.949 176.300 -0.111 0.000 0.982 278 D CA 1.488 55.451 54.000 -0.062 0.000 0.828 278 D CB -0.353 40.421 40.800 -0.043 0.000 0.967 278 D HN 0.288 nan 8.370 nan 0.000 0.464 279 A N 0.020 122.728 122.820 -0.186 0.000 1.933 279 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 279 A C 2.328 179.823 177.584 -0.148 0.000 1.175 279 A CA 2.046 53.930 52.037 -0.256 0.000 0.628 279 A CB -0.753 17.885 19.000 -0.603 0.000 0.814 279 A HN 0.226 nan 8.150 nan 0.000 0.444 280 T N 0.275 114.702 114.554 -0.211 0.000 2.851 280 T HA 0.011 4.361 4.350 -0.000 0.000 0.262 280 T C 1.818 176.358 174.700 -0.266 0.000 1.043 280 T CA 1.297 63.211 62.100 -0.309 0.000 1.140 280 T CB -0.336 68.152 68.868 -0.633 0.000 0.872 280 T HN 0.365 nan 8.240 nan 0.000 0.446 281 L N 1.299 122.423 121.223 -0.164 0.000 2.046 281 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 281 L C 2.534 179.395 176.870 -0.014 0.000 1.077 281 L CA 0.990 55.822 54.840 -0.014 0.000 0.747 281 L CB -0.668 41.430 42.059 0.065 0.000 0.896 281 L HN 0.178 nan 8.230 nan 0.000 0.432 282 N N 0.241 118.914 118.700 -0.045 0.000 2.188 282 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 282 N C 1.788 177.255 175.510 -0.071 0.000 1.018 282 N CA 1.088 54.102 53.050 -0.060 0.000 0.858 282 N CB -0.386 38.042 38.487 -0.099 0.000 0.989 282 N HN 0.194 nan 8.380 nan 0.000 0.426 283 L N 1.241 122.443 121.223 -0.036 0.000 2.201 283 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 283 L C 1.644 178.537 176.870 0.038 0.000 1.105 283 L CA 1.535 56.382 54.840 0.012 0.000 0.775 283 L CB -0.745 41.392 42.059 0.129 0.000 0.913 283 L HN 0.097 nan 8.230 nan 0.000 0.440 284 N N -0.560 118.153 118.700 0.023 0.000 2.270 284 N HA -0.107 4.633 4.740 -0.000 0.000 0.181 284 N C 1.813 177.365 175.510 0.068 0.000 1.016 284 N CA 1.170 54.260 53.050 0.066 0.000 0.870 284 N CB -0.095 38.459 38.487 0.112 0.000 0.979 284 N HN 0.468 nan 8.380 nan 0.000 0.431 285 A N 0.436 123.282 122.820 0.044 0.000 1.897 285 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 285 A C 2.188 179.793 177.584 0.036 0.000 1.181 285 A CA 0.754 52.814 52.037 0.039 0.000 0.620 285 A CB -0.670 18.347 19.000 0.028 0.000 0.821 285 A HN 0.384 nan 8.150 nan 0.000 0.443 286 I N 0.034 120.614 120.570 0.017 0.000 2.264 286 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 286 I C 1.827 178.003 176.117 0.098 0.000 1.111 286 I CA 1.627 62.950 61.300 0.038 0.000 1.382 286 I CB -0.318 37.674 38.000 -0.014 0.000 1.060 286 I HN 0.392 nan 8.210 nan 0.000 0.418 287 N N -0.057 118.705 118.700 0.104 0.000 2.494 287 N HA 0.020 4.760 4.740 -0.000 0.000 0.182 287 N C 1.329 176.887 175.510 0.080 0.000 1.076 287 N CA 0.492 53.609 53.050 0.110 0.000 0.908 287 N CB 0.177 38.733 38.487 0.116 0.000 0.967 287 N HN 0.291 nan 8.380 nan 0.000 0.449 288 L N -0.536 120.726 121.223 0.065 0.000 2.592 288 L HA 0.213 4.553 4.340 -0.000 0.000 0.227 288 L C 0.330 177.223 176.870 0.038 0.000 1.127 288 L CA -0.420 54.449 54.840 0.049 0.000 0.884 288 L CB -0.004 42.084 42.059 0.048 0.000 1.065 288 L HN 0.193 nan 8.230 nan 0.000 0.457 289 C N 3.395 122.720 119.300 0.041 0.000 2.633 289 C HA 0.133 4.593 4.460 -0.000 0.000 0.415 289 C C -1.382 173.616 174.990 0.013 0.000 1.393 289 C CA -1.124 57.909 59.018 0.026 0.000 1.700 289 C CB 0.034 27.791 27.740 0.028 0.000 2.541 289 C HN 0.131 nan 8.230 nan 0.000 0.603 290 P HA 0.241 nan 4.420 nan 0.000 0.241 290 P C -0.692 176.591 177.300 -0.030 0.000 1.760 290 P CA 0.219 63.315 63.100 -0.007 0.000 1.081 290 P CB -0.223 31.475 31.700 -0.004 0.000 1.975 291 L N 3.333 124.530 121.223 -0.043 0.000 2.540 291 L HA 0.556 4.896 4.340 -0.000 0.000 0.256 291 L C -2.543 174.288 176.870 -0.066 0.000 1.001 291 L CA -2.659 52.124 54.840 -0.094 0.000 0.843 291 L CB 2.093 44.022 42.059 -0.216 0.000 1.436 291 L HN -0.113 nan 8.230 nan 0.000 0.410 292 P HA 0.120 nan 4.420 nan 0.000 0.261 292 P C -1.165 176.038 177.300 -0.162 0.000 1.183 292 P CA 0.335 63.394 63.100 -0.069 0.000 0.761 292 P CB 0.083 31.794 31.700 0.018 0.000 0.785 293 K N 4.968 125.208 120.400 -0.267 0.000 2.842 293 K HA 0.176 4.496 4.320 -0.000 0.000 0.176 293 K C -1.539 174.652 176.600 -0.682 0.000 1.080 293 K CA -1.157 54.853 56.287 -0.463 0.000 0.954 293 K CB 1.285 33.755 32.500 -0.049 0.000 1.203 293 K HN 0.377 nan 8.250 nan 0.000 0.611 294 P HA -0.139 nan 4.420 nan 0.000 0.225 294 P C -0.370 176.523 177.300 -0.678 0.000 1.148 294 P CA 0.776 63.399 63.100 -0.795 0.000 0.779 294 P CB 0.247 31.494 31.700 -0.756 0.000 0.780 295 W N 0.551 121.831 121.300 -0.032 0.000 2.485 295 W HA 0.390 5.050 4.660 0.000 0.000 0.364 295 W C 0.450 176.945 176.519 -0.039 0.000 1.171 295 W CA -1.157 56.158 57.345 -0.049 0.000 1.304 295 W CB 0.002 29.420 29.460 -0.071 0.000 1.335 295 W HN -0.353 nan 8.180 nan 0.000 0.643 296 K N 1.802 122.324 120.400 0.203 0.000 2.412 296 K HA 0.227 4.547 4.320 -0.000 0.000 0.281 296 K C -0.363 176.318 176.600 0.135 0.000 1.027 296 K CA -0.111 56.252 56.287 0.127 0.000 0.989 296 K CB 0.130 32.652 32.500 0.037 0.000 0.935 296 K HN 0.350 nan 8.250 nan 0.000 0.475 297 L N 2.128 123.441 121.223 0.151 0.000 2.301 297 L HA 0.258 4.598 4.340 -0.000 0.000 0.278 297 L C 0.604 177.573 176.870 0.165 0.000 1.022 297 L CA -0.181 54.757 54.840 0.163 0.000 0.854 297 L CB 1.212 43.461 42.059 0.318 0.000 1.226 297 L HN 0.616 nan 8.230 nan 0.000 0.429 298 S N 2.190 117.926 115.700 0.060 0.000 3.605 298 S HA 0.748 5.218 4.470 -0.000 0.000 0.301 298 S C -1.266 173.399 174.600 0.107 0.000 1.083 298 S CA -0.420 57.846 58.200 0.109 0.000 1.109 298 S CB 1.113 64.278 63.200 -0.059 0.000 1.364 298 S HN 0.294 nan 8.310 nan 0.000 0.758 299 F N 0.189 119.983 119.950 -0.260 0.000 2.603 299 F HA 0.857 5.384 4.527 -0.000 0.000 0.317 299 F C -0.155 175.415 175.800 -0.384 0.000 1.066 299 F CA -0.786 56.891 58.000 -0.539 0.000 0.941 299 F CB 1.787 40.132 39.000 -1.093 0.000 1.291 299 F HN 0.334 nan 8.300 nan 0.000 0.472 300 S N 1.609 117.177 115.700 -0.219 0.000 2.569 300 S HA 0.378 4.848 4.470 -0.000 0.000 0.215 300 S C -1.360 173.353 174.600 0.188 0.000 1.096 300 S CA -0.366 57.798 58.200 -0.061 0.000 1.183 300 S CB -0.757 62.420 63.200 -0.037 0.000 1.324 300 S HN 0.620 nan 8.310 nan 0.000 0.421 301 Y N 0.471 120.962 120.300 0.318 0.000 2.425 301 Y HA 0.337 4.887 4.550 -0.000 0.000 0.331 301 Y C 1.743 177.743 175.900 0.167 0.000 1.157 301 Y CA -0.147 58.094 58.100 0.234 0.000 1.372 301 Y CB 1.027 39.627 38.460 0.234 0.000 1.253 301 Y HN 0.532 nan 8.280 nan 0.000 0.536 302 G N 2.898 111.861 108.800 0.272 0.000 2.641 302 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.211 302 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.211 302 G C 1.372 176.333 174.900 0.102 0.000 1.190 302 G CA -0.117 45.072 45.100 0.148 0.000 0.842 302 G HN 0.540 nan 8.290 nan 0.000 0.585 303 R N 0.704 121.231 120.500 0.046 0.000 2.057 303 R HA 0.177 4.517 4.340 -0.000 0.000 0.229 303 R C 2.879 179.170 176.300 -0.016 0.000 1.136 303 R CA 1.223 57.320 56.100 -0.005 0.000 0.952 303 R CB -0.491 29.783 30.300 -0.044 0.000 0.848 303 R HN 0.303 nan 8.270 nan 0.000 0.430 304 A N 0.635 123.401 122.820 -0.091 0.000 2.139 304 A HA -0.138 4.182 4.320 -0.000 0.000 0.221 304 A C 1.959 179.542 177.584 -0.002 0.000 1.159 304 A CA 1.281 53.211 52.037 -0.178 0.000 0.662 304 A CB -0.456 18.164 19.000 -0.633 0.000 0.796 304 A HN 0.230 nan 8.150 nan 0.000 0.463 305 L N -2.428 118.887 121.223 0.152 0.000 2.354 305 L HA 0.009 4.349 4.340 -0.000 0.000 0.212 305 L C 2.441 179.445 176.870 0.223 0.000 1.091 305 L CA 0.734 55.727 54.840 0.255 0.000 0.828 305 L CB -0.017 42.284 42.059 0.404 0.000 0.973 305 L HN 0.406 nan 8.230 nan 0.000 0.461 306 Q N -1.179 118.698 119.800 0.128 0.000 2.316 306 Q HA 0.185 4.525 4.340 -0.000 0.000 0.235 306 Q C 2.186 178.235 176.000 0.081 0.000 0.863 306 Q CA 0.515 56.386 55.803 0.113 0.000 0.939 306 Q CB 0.495 29.282 28.738 0.082 0.000 1.108 306 Q HN 0.410 nan 8.270 nan 0.000 0.522 307 A N 1.533 124.375 122.820 0.037 0.000 1.852 307 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 307 A C 2.233 179.842 177.584 0.042 0.000 1.215 307 A CA 2.491 54.534 52.037 0.011 0.000 0.641 307 A CB -1.155 17.842 19.000 -0.004 0.000 0.838 307 A HN 0.459 nan 8.150 nan 0.000 0.450 308 S N 0.486 116.220 115.700 0.058 0.000 2.380 308 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 308 S C 2.107 176.777 174.600 0.117 0.000 1.043 308 S CA 1.908 60.153 58.200 0.074 0.000 1.038 308 S CB -1.046 62.195 63.200 0.068 0.000 0.872 308 S HN 1.164 nan 8.310 nan 0.000 0.456 309 A N 1.593 124.508 122.820 0.157 0.000 1.940 309 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 309 A C 2.214 179.981 177.584 0.304 0.000 1.176 309 A CA 1.474 53.646 52.037 0.225 0.000 0.631 309 A CB -0.690 18.456 19.000 0.243 0.000 0.814 309 A HN 0.444 nan 8.150 nan 0.000 0.446 310 L N -0.829 120.508 121.223 0.190 0.000 2.156 310 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 310 L C 2.866 179.839 176.870 0.171 0.000 1.095 310 L CA 1.587 56.473 54.840 0.077 0.000 0.770 310 L CB -1.358 40.570 42.059 -0.218 0.000 0.914 310 L HN 0.415 nan 8.230 nan 0.000 0.439 311 A N -0.536 122.351 122.820 0.111 0.000 1.873 311 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 311 A C 2.515 180.174 177.584 0.126 0.000 1.186 311 A CA 1.672 53.761 52.037 0.087 0.000 0.616 311 A CB -0.773 18.259 19.000 0.054 0.000 0.823 311 A HN 0.377 nan 8.150 nan 0.000 0.442 312 A N -1.290 121.627 122.820 0.161 0.000 1.892 312 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 312 A C 1.979 179.703 177.584 0.234 0.000 1.188 312 A CA 1.851 53.988 52.037 0.168 0.000 0.631 312 A CB -0.963 18.138 19.000 0.168 0.000 0.822 312 A HN 0.870 nan 8.150 nan 0.000 0.447 313 W N -0.083 121.266 121.300 0.082 0.000 2.352 313 W HA 0.107 4.767 4.660 -0.000 0.000 0.322 313 W C 1.673 178.220 176.519 0.047 0.000 1.208 313 W CA 2.400 59.800 57.345 0.091 0.000 1.286 313 W CB -0.791 28.779 29.460 0.183 0.000 1.167 313 W HN 0.822 nan 8.180 nan 0.000 0.469 314 G N -0.393 108.425 108.800 0.029 0.000 2.225 314 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.267 314 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.267 314 G C 1.187 175.620 174.900 -0.778 0.000 1.024 314 G CA 1.092 46.031 45.100 -0.268 0.000 0.784 314 G HN 1.608 nan 8.290 nan 0.000 0.507 315 G N -1.393 106.230 108.800 -1.961 0.000 2.168 315 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 315 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 315 G C 0.366 174.400 174.900 -1.443 0.000 0.977 315 G CA 1.079 44.526 45.100 -2.754 0.000 0.659 315 G HN 1.037 nan 8.290 nan 0.000 0.533 316 K N 0.404 120.187 120.400 -1.027 0.000 2.253 316 K HA 0.609 4.929 4.320 -0.000 0.000 0.277 316 K C 1.470 178.031 176.600 -0.065 0.000 1.053 316 K CA 0.089 56.158 56.287 -0.363 0.000 0.892 316 K CB 1.477 33.851 32.500 -0.209 0.000 1.102 316 K HN 0.270 nan 8.250 nan 0.000 0.469 317 A N 3.249 126.113 122.820 0.073 0.000 2.024 317 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 317 A C 2.138 179.807 177.584 0.141 0.000 1.164 317 A CA 2.048 54.204 52.037 0.198 0.000 0.643 317 A CB -0.393 18.698 19.000 0.151 0.000 0.806 317 A HN 0.821 nan 8.150 nan 0.000 0.451 318 A N 0.388 123.254 122.820 0.076 0.000 2.024 318 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 318 A C 1.660 179.297 177.584 0.088 0.000 1.164 318 A CA 1.726 53.802 52.037 0.064 0.000 0.643 318 A CB -0.550 18.469 19.000 0.031 0.000 0.806 318 A HN 0.554 nan 8.150 nan 0.000 0.451 319 N N -0.223 118.553 118.700 0.127 0.000 2.515 319 N HA -0.067 4.673 4.740 -0.000 0.000 0.185 319 N C 1.299 176.925 175.510 0.193 0.000 1.109 319 N CA 0.908 54.058 53.050 0.166 0.000 0.903 319 N CB -0.291 38.306 38.487 0.183 0.000 0.969 319 N HN 0.702 nan 8.380 nan 0.000 0.450 320 K N 1.536 122.048 120.400 0.185 0.000 2.081 320 K HA -0.321 3.999 4.320 -0.000 0.000 0.222 320 K C 1.586 178.235 176.600 0.081 0.000 1.055 320 K CA 2.032 58.389 56.287 0.115 0.000 0.954 320 K CB -0.101 32.448 32.500 0.082 0.000 0.732 320 K HN 0.197 nan 8.250 nan 0.000 0.458 321 E N -0.733 119.512 120.200 0.076 0.000 2.058 321 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 321 E C 1.939 178.581 176.600 0.070 0.000 0.997 321 E CA 1.294 57.731 56.400 0.061 0.000 0.801 321 E CB -0.175 29.557 29.700 0.053 0.000 0.746 321 E HN 0.524 nan 8.360 nan 0.000 0.450 322 A N 0.307 123.179 122.820 0.087 0.000 1.845 322 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 322 A C 2.396 180.043 177.584 0.105 0.000 1.195 322 A CA 2.204 54.295 52.037 0.090 0.000 0.616 322 A CB -1.225 17.833 19.000 0.097 0.000 0.832 322 A HN 0.279 nan 8.150 nan 0.000 0.443 323 T N 0.628 115.263 114.554 0.135 0.000 2.653 323 T HA -0.297 4.053 4.350 -0.000 0.000 0.267 323 T C 1.985 176.740 174.700 0.091 0.000 1.037 323 T CA 2.171 64.354 62.100 0.138 0.000 1.159 323 T CB -0.505 68.439 68.868 0.128 0.000 0.859 323 T HN 0.679 nan 8.240 nan 0.000 0.449 324 Q N 0.161 119.998 119.800 0.062 0.000 2.167 324 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 324 Q C 2.432 178.490 176.000 0.097 0.000 0.970 324 Q CA 0.745 56.596 55.803 0.080 0.000 0.855 324 Q CB -0.117 28.652 28.738 0.051 0.000 0.911 324 Q HN 0.489 nan 8.270 nan 0.000 0.438 325 E N 0.952 121.197 120.200 0.076 0.000 2.077 325 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 325 E C 2.020 178.658 176.600 0.062 0.000 0.989 325 E CA 1.078 57.512 56.400 0.057 0.000 0.800 325 E CB -0.070 29.662 29.700 0.053 0.000 0.746 325 E HN 0.344 nan 8.360 nan 0.000 0.452 326 A N 1.068 123.945 122.820 0.095 0.000 1.883 326 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 326 A C 2.060 179.741 177.584 0.163 0.000 1.186 326 A CA 1.467 53.573 52.037 0.115 0.000 0.624 326 A CB -0.813 18.266 19.000 0.132 0.000 0.822 326 A HN 0.304 nan 8.150 nan 0.000 0.444 327 F N 0.203 120.162 119.950 0.015 0.000 2.031 327 F HA -0.168 4.359 4.527 -0.000 0.000 0.295 327 F C 2.319 178.128 175.800 0.015 0.000 1.133 327 F CA 1.842 59.848 58.000 0.009 0.000 1.188 327 F CB -0.616 38.363 39.000 -0.035 0.000 0.974 327 F HN 0.099 nan 8.300 nan 0.000 0.473 328 M N 0.738 120.168 119.600 -0.284 0.000 2.113 328 M HA -0.300 4.180 4.480 -0.000 0.000 0.255 328 M C 2.312 178.485 176.300 -0.212 0.000 1.073 328 M CA 2.040 57.130 55.300 -0.350 0.000 1.091 328 M CB -1.476 31.032 32.600 -0.153 0.000 1.309 328 M HN 0.260 nan 8.290 nan 0.000 0.407 329 K N -0.218 120.129 120.400 -0.089 0.000 2.001 329 K HA -0.198 4.122 4.320 -0.000 0.000 0.214 329 K C 1.950 178.517 176.600 -0.055 0.000 1.050 329 K CA 1.449 57.710 56.287 -0.044 0.000 0.934 329 K CB -0.045 32.455 32.500 -0.001 0.000 0.718 329 K HN 0.197 nan 8.250 nan 0.000 0.443 330 R N -0.095 120.383 120.500 -0.036 0.000 2.237 330 R HA -0.028 4.312 4.340 -0.000 0.000 0.219 330 R C 2.101 178.333 176.300 -0.113 0.000 1.080 330 R CA 0.954 57.025 56.100 -0.050 0.000 0.995 330 R CB -0.408 29.899 30.300 0.011 0.000 0.875 330 R HN 0.330 nan 8.270 nan 0.000 0.462 331 A N 0.698 123.419 122.820 -0.165 0.000 1.968 331 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 331 A C 2.171 179.669 177.584 -0.143 0.000 1.169 331 A CA 0.729 52.663 52.037 -0.171 0.000 0.638 331 A CB -0.253 18.553 19.000 -0.322 0.000 0.812 331 A HN 0.132 nan 8.150 nan 0.000 0.446 332 M N -0.745 118.783 119.600 -0.119 0.000 2.229 332 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 332 M C 2.451 178.723 176.300 -0.046 0.000 1.063 332 M CA 1.194 56.460 55.300 -0.058 0.000 1.114 332 M CB -0.288 32.290 32.600 -0.035 0.000 1.387 332 M HN 0.523 nan 8.290 nan 0.000 0.420 333 A N 0.785 123.557 122.820 -0.080 0.000 1.872 333 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 333 A C 1.756 179.190 177.584 -0.250 0.000 1.187 333 A CA 1.482 53.480 52.037 -0.065 0.000 0.614 333 A CB -0.687 18.256 19.000 -0.096 0.000 0.826 333 A HN 0.477 nan 8.150 nan 0.000 0.442 334 N N -0.187 118.281 118.700 -0.386 0.000 2.223 334 N HA -0.155 4.585 4.740 -0.000 0.000 0.185 334 N C 1.779 177.049 175.510 -0.400 0.000 1.016 334 N CA 1.453 54.138 53.050 -0.609 0.000 0.863 334 N CB -0.855 36.883 38.487 -1.248 0.000 0.983 334 N HN 0.624 nan 8.380 nan 0.000 0.429 335 C N 1.486 120.686 119.300 -0.168 0.000 2.435 335 C HA -0.020 4.440 4.460 -0.000 0.000 0.279 335 C C 2.509 177.546 174.990 0.078 0.000 1.321 335 C CA 0.679 59.763 59.018 0.109 0.000 1.752 335 C CB -0.824 26.992 27.740 0.127 0.000 1.959 335 C HN 0.404 nan 8.230 nan 0.000 0.500 336 Q N 0.633 120.460 119.800 0.045 0.000 2.083 336 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 336 Q C 2.624 178.687 176.000 0.105 0.000 0.969 336 Q CA 1.725 57.587 55.803 0.099 0.000 0.838 336 Q CB -0.347 28.489 28.738 0.164 0.000 0.900 336 Q HN 0.775 nan 8.270 nan 0.000 0.436 337 A N 1.416 124.261 122.820 0.041 0.000 1.883 337 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 337 A C 2.325 179.954 177.584 0.076 0.000 1.186 337 A CA 1.654 53.708 52.037 0.028 0.000 0.624 337 A CB -0.951 17.983 19.000 -0.110 0.000 0.822 337 A HN 0.403 nan 8.150 nan 0.000 0.444 338 A N -0.994 121.885 122.820 0.098 0.000 2.131 338 A HA -0.142 4.177 4.320 -0.000 0.000 0.220 338 A C 1.923 179.580 177.584 0.121 0.000 1.158 338 A CA 1.923 54.052 52.037 0.154 0.000 0.665 338 A CB -0.318 18.813 19.000 0.220 0.000 0.795 338 A HN 0.547 nan 8.150 nan 0.000 0.460 339 K N -2.077 118.384 120.400 0.101 0.000 2.374 339 K HA 0.305 4.625 4.320 -0.000 0.000 0.202 339 K C 0.846 177.495 176.600 0.081 0.000 1.040 339 K CA 0.450 56.787 56.287 0.083 0.000 1.085 339 K CB 0.385 32.929 32.500 0.074 0.000 0.873 339 K HN 0.553 nan 8.250 nan 0.000 0.539 340 G N 2.068 110.924 108.800 0.093 0.000 2.198 340 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 340 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 340 G C 0.193 175.146 174.900 0.088 0.000 1.025 340 G CA 0.262 45.416 45.100 0.090 0.000 0.769 340 G HN 0.429 nan 8.290 nan 0.000 0.507 341 Q N -1.347 118.514 119.800 0.101 0.000 2.175 341 Q HA 0.336 4.676 4.340 -0.000 0.000 0.225 341 Q C 0.196 176.272 176.000 0.127 0.000 0.837 341 Q CA -0.472 55.386 55.803 0.091 0.000 1.032 341 Q CB 0.752 29.532 28.738 0.070 0.000 1.137 341 Q HN 0.704 nan 8.270 nan 0.000 0.483 342 Y N 0.633 120.943 120.300 0.016 0.000 2.387 342 Y HA 0.507 5.057 4.550 -0.000 0.000 0.330 342 Y C -0.561 175.349 175.900 0.017 0.000 1.133 342 Y CA -1.183 56.921 58.100 0.006 0.000 1.152 342 Y CB 1.147 39.602 38.460 -0.009 0.000 1.215 342 Y HN -0.117 nan 8.280 nan 0.000 0.466 343 V N 3.304 122.782 119.914 -0.727 0.000 2.876 343 V HA 0.430 4.550 4.120 -0.000 0.000 0.312 343 V C -0.238 175.352 176.094 -0.839 0.000 1.085 343 V CA -0.853 61.127 62.300 -0.533 0.000 0.945 343 V CB 1.318 33.012 31.823 -0.215 0.000 1.017 343 V HN 1.043 nan 8.190 nan 0.000 0.428 344 H N 0.000 118.770 119.070 -0.501 0.000 2.539 344 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 344 H CA 0.000 55.874 56.048 -0.289 0.000 1.023 344 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 344 H HN 0.000 nan 8.280 nan 0.000 0.496