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 3dme_1_B DATA FIRST_RESID 3 DATA SEQUENCE TDIDCIVIGA GVVGLAIARA LAAGGHEVLV AEAAEGIGTG TSSRNSEVIH DATA SEQUENCE AGIYYPADSL KARLCVRGKH LLYEYCAARG VPHQRLGKLI VATSDAEASQ DATA SEQUENCE LDSIARRAGA NGVDDLQHID GAAARRLEPA LHCTAALVSP STGIVDSHAL DATA SEQUENCE MLAYQGDAES DGAQLVFHTP LIAGRVRPEG GFELDFGGAE PMTLSCRVLI DATA SEQUENCE NAAGLHAPGL ARRIEGIPRD SIPPEYLCKG SYFTLAGRAP FSRLIYPVPQ DATA SEQUENCE HAGLGVHLTL DLGGQAKFGP DTEWIATEDY TLDPRRADVF YAAVRSYWPA DATA SEQUENCE LPDGALAPGY TGIRPKISGP HEPAADFAIA GPASHGVAGL VNLYGIESPG DATA SEQUENCE LTASLAIAEE TLARLA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.723 174.700 0.039 0.000 1.109 3 T CA 0.000 62.124 62.100 0.040 0.000 1.349 3 T CB 0.000 68.890 68.868 0.036 0.000 0.612 4 D N 0.853 121.280 120.400 0.044 0.000 2.144 4 D HA 0.045 4.685 4.640 0.001 0.000 0.199 4 D C 0.355 176.672 176.300 0.029 0.000 0.984 4 D CA 1.203 55.223 54.000 0.034 0.000 0.834 4 D CB 0.292 41.116 40.800 0.040 0.000 0.955 4 D HN 0.262 nan 8.370 nan 0.000 0.465 5 I N 0.604 121.199 120.570 0.042 0.000 2.607 5 I HA 0.025 4.195 4.170 0.001 0.000 0.290 5 I C 0.864 177.013 176.117 0.053 0.000 1.129 5 I CA -0.719 60.602 61.300 0.035 0.000 1.042 5 I CB 2.279 40.297 38.000 0.031 0.000 1.242 5 I HN -0.272 nan 8.210 nan 0.000 0.421 6 D N 4.161 124.593 120.400 0.053 0.000 2.087 6 D HA -0.051 4.589 4.640 0.001 0.000 0.203 6 D C 0.140 176.471 176.300 0.052 0.000 0.976 6 D CA 1.671 55.717 54.000 0.077 0.000 0.865 6 D CB 0.418 41.290 40.800 0.119 0.000 1.005 6 D HN 0.543 nan 8.370 nan 0.000 0.449 7 C N 0.915 120.224 119.300 0.013 0.000 2.303 7 C HA 0.610 5.071 4.460 0.001 0.000 0.326 7 C C 0.191 175.155 174.990 -0.044 0.000 1.285 7 C CA -0.896 58.091 59.018 -0.053 0.000 1.675 7 C CB 0.174 27.834 27.740 -0.134 0.000 2.289 7 C HN 0.246 nan 8.230 nan 0.000 0.512 8 I N 3.478 124.016 120.570 -0.053 0.000 2.378 8 I HA 0.414 4.585 4.170 0.001 0.000 0.291 8 I C -0.498 175.572 176.117 -0.078 0.000 0.992 8 I CA -0.350 60.923 61.300 -0.045 0.000 1.154 8 I CB 1.484 39.495 38.000 0.018 0.000 1.315 8 I HN 0.288 nan 8.210 nan 0.000 0.448 9 V N 6.852 126.723 119.914 -0.072 0.000 2.398 9 V HA 0.371 4.492 4.120 0.001 0.000 0.286 9 V C 0.113 176.179 176.094 -0.047 0.000 1.026 9 V CA -0.648 61.605 62.300 -0.077 0.000 0.868 9 V CB 1.836 33.611 31.823 -0.081 0.000 0.982 9 V HN 0.392 nan 8.190 nan 0.000 0.443 10 I N 4.486 125.033 120.570 -0.039 0.000 2.297 10 I HA 0.692 4.863 4.170 0.001 0.000 0.291 10 I C 0.725 176.838 176.117 -0.006 0.000 1.033 10 I CA 0.229 61.529 61.300 0.000 0.000 1.253 10 I CB 0.246 38.246 38.000 0.002 0.000 1.396 10 I HN 0.900 nan 8.210 nan 0.000 0.476 11 G N 4.715 113.517 108.800 0.003 0.000 3.187 11 G HA2 0.196 4.156 3.960 0.001 0.000 0.682 11 G HA3 0.196 4.156 3.960 0.001 0.000 0.682 11 G C -0.398 174.508 174.900 0.010 0.000 1.266 11 G CA -0.384 44.727 45.100 0.018 0.000 0.902 11 G HN 0.882 nan 8.290 nan 0.000 0.589 12 A N 1.545 124.390 122.820 0.042 0.000 2.965 12 A HA 0.781 5.101 4.320 0.001 0.000 0.304 12 A C 1.327 178.957 177.584 0.077 0.000 1.214 12 A CA 1.030 53.105 52.037 0.063 0.000 0.977 12 A CB -0.197 18.876 19.000 0.121 0.000 1.127 12 A HN 2.075 nan 8.150 nan 0.000 0.572 13 G N -1.405 107.426 108.800 0.052 0.000 2.563 13 G HA2 0.330 4.291 3.960 0.001 0.000 0.283 13 G HA3 0.330 4.291 3.960 0.001 0.000 0.283 13 G C 1.108 176.032 174.900 0.040 0.000 1.309 13 G CA 0.318 45.444 45.100 0.042 0.000 1.022 13 G HN 0.432 nan 8.290 nan 0.000 0.501 14 V N -0.528 119.404 119.914 0.030 0.000 2.490 14 V HA -0.145 3.976 4.120 0.001 0.000 0.250 14 V C 2.799 178.951 176.094 0.096 0.000 1.061 14 V CA 2.122 64.459 62.300 0.062 0.000 1.064 14 V CB -0.293 31.538 31.823 0.014 0.000 0.670 14 V HN 0.386 nan 8.190 nan 0.000 0.461 15 V N 0.437 120.359 119.914 0.014 0.000 2.346 15 V HA -0.005 4.116 4.120 0.001 0.000 0.244 15 V C 2.724 178.786 176.094 -0.053 0.000 1.037 15 V CA 1.800 64.074 62.300 -0.044 0.000 1.029 15 V CB -1.334 30.429 31.823 -0.100 0.000 0.663 15 V HN 0.591 nan 8.190 nan 0.000 0.454 16 G N 0.150 108.929 108.800 -0.034 0.000 2.469 16 G HA2 -0.243 3.718 3.960 0.001 0.000 0.219 16 G HA3 -0.243 3.718 3.960 0.001 0.000 0.219 16 G C 1.601 176.482 174.900 -0.031 0.000 1.150 16 G CA 1.165 46.242 45.100 -0.039 0.000 0.763 16 G HN 0.457 nan 8.290 nan 0.000 0.561 17 L N 0.559 121.793 121.223 0.018 0.000 2.056 17 L HA 0.000 4.341 4.340 0.001 0.000 0.207 17 L C 3.422 180.262 176.870 -0.050 0.000 1.078 17 L CA 0.923 55.790 54.840 0.045 0.000 0.749 17 L CB -0.429 41.724 42.059 0.156 0.000 0.901 17 L HN 0.297 nan 8.230 nan 0.000 0.433 18 A N 0.415 123.161 122.820 -0.123 0.000 1.908 18 A HA -0.200 4.121 4.320 0.001 0.000 0.218 18 A C 2.222 179.644 177.584 -0.271 0.000 1.181 18 A CA 1.672 53.452 52.037 -0.429 0.000 0.627 18 A CB -0.691 18.066 19.000 -0.406 0.000 0.818 18 A HN 0.360 nan 8.150 nan 0.000 0.445 19 I N -0.384 120.084 120.570 -0.170 0.000 2.202 19 I HA -0.259 3.911 4.170 0.001 0.000 0.242 19 I C 2.987 179.035 176.117 -0.116 0.000 1.091 19 I CA 1.007 62.225 61.300 -0.138 0.000 1.368 19 I CB -0.372 37.556 38.000 -0.120 0.000 1.058 19 I HN 0.354 nan 8.210 nan 0.000 0.410 20 A N 0.870 123.631 122.820 -0.098 0.000 1.908 20 A HA -0.271 4.050 4.320 0.001 0.000 0.218 20 A C 2.447 179.991 177.584 -0.067 0.000 1.181 20 A CA 1.965 53.958 52.037 -0.074 0.000 0.627 20 A CB -0.721 18.244 19.000 -0.057 0.000 0.818 20 A HN 0.383 nan 8.150 nan 0.000 0.445 21 R N -0.344 120.099 120.500 -0.095 0.000 2.083 21 R HA -0.136 4.205 4.340 0.001 0.000 0.237 21 R C 2.273 178.522 176.300 -0.084 0.000 1.137 21 R CA 1.652 57.695 56.100 -0.095 0.000 0.951 21 R CB -0.449 29.740 30.300 -0.185 0.000 0.851 21 R HN 0.431 nan 8.270 nan 0.000 0.434 22 A N 1.013 123.766 122.820 -0.112 0.000 1.898 22 A HA -0.100 4.221 4.320 0.001 0.000 0.216 22 A C 2.233 179.808 177.584 -0.014 0.000 1.181 22 A CA 1.184 53.177 52.037 -0.074 0.000 0.620 22 A CB -0.493 18.449 19.000 -0.096 0.000 0.819 22 A HN 0.355 nan 8.150 nan 0.000 0.442 23 L N -0.805 120.409 121.223 -0.016 0.000 2.056 23 L HA -0.171 4.170 4.340 0.001 0.000 0.207 23 L C 3.090 180.032 176.870 0.121 0.000 1.078 23 L CA 1.037 55.909 54.840 0.053 0.000 0.749 23 L CB -0.518 41.503 42.059 -0.064 0.000 0.901 23 L HN 0.431 nan 8.230 nan 0.000 0.433 24 A N 0.004 122.852 122.820 0.047 0.000 1.933 24 A HA -0.147 4.174 4.320 0.001 0.000 0.218 24 A C 2.515 180.117 177.584 0.031 0.000 1.175 24 A CA 1.631 53.694 52.037 0.044 0.000 0.628 24 A CB -0.670 18.339 19.000 0.015 0.000 0.814 24 A HN 0.394 nan 8.150 nan 0.000 0.444 25 A N -0.537 122.294 122.820 0.018 0.000 1.972 25 A HA 0.148 4.469 4.320 0.001 0.000 0.219 25 A C 2.209 179.798 177.584 0.008 0.000 1.169 25 A CA 1.641 53.683 52.037 0.009 0.000 0.635 25 A CB -1.129 17.871 19.000 -0.000 0.000 0.810 25 A HN 0.792 nan 8.150 nan 0.000 0.446 26 G N -1.995 106.823 108.800 0.030 0.000 2.848 26 G HA2 0.340 4.300 3.960 0.001 0.000 0.208 26 G HA3 0.340 4.300 3.960 0.001 0.000 0.208 26 G C 1.127 175.977 174.900 -0.083 0.000 1.152 26 G CA 0.593 45.702 45.100 0.014 0.000 0.789 26 G HN 1.652 nan 8.290 nan 0.000 0.531 27 G N -0.907 107.857 108.800 -0.061 0.000 2.176 27 G HA2 -0.230 3.731 3.960 0.001 0.000 0.232 27 G HA3 -0.230 3.731 3.960 0.001 0.000 0.232 27 G C 0.230 175.050 174.900 -0.133 0.000 0.986 27 G CA -0.052 44.983 45.100 -0.109 0.000 0.643 27 G HN 0.594 nan 8.290 nan 0.000 0.522 28 H N 1.074 120.137 119.070 -0.011 0.000 2.683 28 H HA 0.304 4.860 4.556 0.001 0.000 0.339 28 H C 0.590 175.910 175.328 -0.012 0.000 1.081 28 H CA 0.137 56.179 56.048 -0.010 0.000 1.432 28 H CB 1.140 30.895 29.762 -0.011 0.000 1.462 28 H HN 0.525 nan 8.280 nan 0.000 0.557 29 E N 2.881 123.149 120.200 0.114 0.000 2.366 29 E HA 0.154 4.505 4.350 0.001 0.000 0.266 29 E C -1.046 175.587 176.600 0.055 0.000 1.015 29 E CA -0.257 56.180 56.400 0.061 0.000 0.906 29 E CB 0.437 30.162 29.700 0.042 0.000 0.979 29 E HN 0.205 nan 8.360 nan 0.000 0.443 30 V N 5.922 125.848 119.914 0.019 0.000 2.656 30 V HA 0.348 4.469 4.120 0.001 0.000 0.307 30 V C -0.680 175.390 176.094 -0.041 0.000 1.051 30 V CA -0.932 61.360 62.300 -0.013 0.000 0.893 30 V CB 1.607 33.419 31.823 -0.019 0.000 0.999 30 V HN 0.611 nan 8.190 nan 0.000 0.426 31 L N 5.931 127.117 121.223 -0.061 0.000 2.333 31 L HA 0.747 5.088 4.340 0.001 0.000 0.280 31 L C -0.675 176.125 176.870 -0.117 0.000 1.004 31 L CA -0.089 54.691 54.840 -0.101 0.000 0.820 31 L CB 1.910 43.898 42.059 -0.118 0.000 1.247 31 L HN 0.440 nan 8.230 nan 0.000 0.416 32 V N 4.995 124.820 119.914 -0.150 0.000 2.370 32 V HA 0.791 4.911 4.120 0.001 0.000 0.283 32 V C 0.337 176.297 176.094 -0.224 0.000 1.023 32 V CA -0.372 61.835 62.300 -0.155 0.000 0.857 32 V CB 1.069 32.803 31.823 -0.149 0.000 0.985 32 V HN 0.952 nan 8.190 nan 0.000 0.443 33 A N 4.105 126.830 122.820 -0.159 0.000 2.288 33 A HA 0.829 5.150 4.320 0.001 0.000 0.320 33 A C -0.405 177.132 177.584 -0.079 0.000 1.217 33 A CA -0.449 51.490 52.037 -0.163 0.000 0.840 33 A CB 1.137 20.087 19.000 -0.083 0.000 1.179 33 A HN 0.825 nan 8.150 nan 0.000 0.504 34 E N 2.037 122.172 120.200 -0.107 0.000 2.256 34 E HA 0.649 5.000 4.350 0.001 0.000 0.268 34 E C 0.401 177.046 176.600 0.076 0.000 0.877 34 E CA 0.010 56.413 56.400 0.005 0.000 0.757 34 E CB 1.659 31.381 29.700 0.037 0.000 1.183 34 E HN 0.567 nan 8.360 nan 0.000 0.418 35 A N 3.838 126.702 122.820 0.074 0.000 1.929 35 A HA 0.307 4.628 4.320 0.001 0.000 0.216 35 A C 1.279 178.859 177.584 -0.008 0.000 1.176 35 A CA 1.225 53.288 52.037 0.042 0.000 0.628 35 A CB -0.581 18.424 19.000 0.008 0.000 0.816 35 A HN 0.691 nan 8.150 nan 0.000 0.444 36 A N -0.713 122.132 122.820 0.041 0.000 2.267 36 A HA 0.443 4.763 4.320 0.001 0.000 0.271 36 A C 0.925 178.552 177.584 0.072 0.000 1.131 36 A CA -0.071 51.969 52.037 0.005 0.000 0.818 36 A CB 0.217 19.232 19.000 0.025 0.000 1.118 36 A HN 0.236 nan 8.150 nan 0.000 0.501 37 E N -0.630 119.562 120.200 -0.014 0.000 2.371 37 E HA 0.138 4.489 4.350 0.001 0.000 0.194 37 E C 0.851 177.272 176.600 -0.299 0.000 1.012 37 E CA 1.016 57.397 56.400 -0.031 0.000 0.860 37 E CB 0.141 29.813 29.700 -0.047 0.000 0.811 37 E HN 0.722 nan 8.360 nan 0.000 0.502 38 G N 0.554 109.158 108.800 -0.326 0.000 2.721 38 G HA2 0.501 4.462 3.960 0.001 0.000 0.296 38 G HA3 0.501 4.462 3.960 0.001 0.000 0.296 38 G C -0.594 174.191 174.900 -0.191 0.000 1.383 38 G CA -0.773 43.904 45.100 -0.704 0.000 0.788 38 G HN 0.092 nan 8.290 nan 0.000 0.500 39 I N -1.701 118.817 120.570 -0.086 0.000 2.720 39 I HA 0.581 4.752 4.170 0.001 0.000 0.287 39 I C 1.225 177.394 176.117 0.086 0.000 1.090 39 I CA 0.420 61.809 61.300 0.147 0.000 1.384 39 I CB 1.168 39.246 38.000 0.130 0.000 1.420 39 I HN 1.510 nan 8.210 nan 0.000 0.575 40 G N 3.078 111.929 108.800 0.084 0.000 2.258 40 G HA2 -0.326 3.635 3.960 0.001 0.000 0.274 40 G HA3 -0.326 3.635 3.960 0.001 0.000 0.274 40 G C 0.684 175.607 174.900 0.038 0.000 1.021 40 G CA 0.785 45.920 45.100 0.058 0.000 0.798 40 G HN 1.252 nan 8.290 nan 0.000 0.507 41 T N -2.811 111.756 114.554 0.020 0.000 3.148 41 T HA 0.451 4.802 4.350 0.001 0.000 0.253 41 T C 1.754 176.424 174.700 -0.050 0.000 1.134 41 T CA 1.223 63.304 62.100 -0.032 0.000 1.051 41 T CB 0.489 69.332 68.868 -0.042 0.000 0.959 41 T HN 1.098 nan 8.240 nan 0.000 0.525 42 G N 1.245 110.044 108.800 -0.002 0.000 2.975 42 G HA2 0.288 4.249 3.960 0.001 0.000 0.159 42 G HA3 0.288 4.249 3.960 0.001 0.000 0.159 42 G C 1.041 175.952 174.900 0.019 0.000 1.525 42 G CA 0.255 45.367 45.100 0.020 0.000 1.075 42 G HN 0.217 nan 8.290 nan 0.000 0.574 43 T N 0.925 115.523 114.554 0.073 0.000 2.897 43 T HA -0.097 4.254 4.350 0.001 0.000 0.271 43 T C 2.582 177.321 174.700 0.066 0.000 1.084 43 T CA 1.619 63.775 62.100 0.094 0.000 1.123 43 T CB -0.234 68.696 68.868 0.104 0.000 0.865 43 T HN 0.238 nan 8.240 nan 0.000 0.496 44 S N 1.445 117.169 115.700 0.040 0.000 2.507 44 S HA -0.053 4.418 4.470 0.001 0.000 0.235 44 S C 2.168 176.770 174.600 0.003 0.000 0.988 44 S CA 0.964 59.179 58.200 0.024 0.000 0.944 44 S CB -0.220 62.990 63.200 0.016 0.000 0.762 44 S HN 0.743 nan 8.310 nan 0.000 0.526 45 S N 0.570 116.258 115.700 -0.020 0.000 2.540 45 S HA 0.263 4.733 4.470 0.001 0.000 0.218 45 S C 0.644 175.175 174.600 -0.115 0.000 0.977 45 S CA -0.572 57.581 58.200 -0.079 0.000 0.918 45 S CB 0.139 63.272 63.200 -0.112 0.000 0.806 45 S HN 0.304 nan 8.310 nan 0.000 0.496 46 R N 2.579 123.076 120.500 -0.006 0.000 2.782 46 R HA 0.390 4.731 4.340 0.001 0.000 0.293 46 R C -0.523 175.946 176.300 0.282 0.000 1.333 46 R CA -0.242 55.936 56.100 0.129 0.000 1.479 46 R CB 0.261 30.667 30.300 0.176 0.000 1.306 46 R HN 0.606 nan 8.270 nan 0.000 0.654 47 N N -1.930 116.886 118.700 0.194 0.000 3.102 47 N HA 0.212 4.952 4.740 0.001 0.000 0.299 47 N C -0.093 175.515 175.510 0.163 0.000 1.482 47 N CA -0.824 52.373 53.050 0.246 0.000 0.785 47 N CB 1.315 39.910 38.487 0.181 0.000 1.680 47 N HN -0.221 nan 8.380 nan 0.000 0.594 48 S N -0.662 115.185 115.700 0.245 0.000 2.496 48 S HA 0.005 4.476 4.470 0.001 0.000 0.224 48 S C -0.104 174.548 174.600 0.087 0.000 0.996 48 S CA 0.183 58.497 58.200 0.190 0.000 0.927 48 S CB -0.475 62.930 63.200 0.340 0.000 0.774 48 S HN 0.720 nan 8.310 nan 0.000 0.524 49 E N -0.091 120.149 120.200 0.066 0.000 2.791 49 E HA -0.146 4.205 4.350 0.001 0.000 0.271 49 E C -0.922 175.666 176.600 -0.020 0.000 1.044 49 E CA 0.065 56.472 56.400 0.011 0.000 0.814 49 E CB -1.807 27.884 29.700 -0.015 0.000 1.400 49 E HN 0.238 nan 8.360 nan 0.000 0.423 50 V N 1.610 121.497 119.914 -0.045 0.000 2.465 50 V HA 0.216 4.337 4.120 0.001 0.000 0.279 50 V C 0.755 176.675 176.094 -0.290 0.000 1.045 50 V CA -0.242 61.941 62.300 -0.196 0.000 0.938 50 V CB 1.240 32.857 31.823 -0.343 0.000 0.986 50 V HN 0.155 nan 8.190 nan 0.000 0.467 51 I N 5.845 126.277 120.570 -0.230 0.000 2.329 51 I HA 0.185 4.356 4.170 0.001 0.000 0.295 51 I C 0.492 176.500 176.117 -0.182 0.000 1.109 51 I CA -0.181 60.990 61.300 -0.216 0.000 1.297 51 I CB -0.274 37.537 38.000 -0.316 0.000 1.433 51 I HN 0.588 nan 8.210 nan 0.000 0.509 52 H N 4.585 123.659 119.070 0.006 0.000 2.629 52 H HA 0.191 4.748 4.556 0.001 0.000 0.357 52 H C 0.851 176.200 175.328 0.035 0.000 1.121 52 H CA -0.059 56.009 56.048 0.034 0.000 1.406 52 H CB 1.618 31.457 29.762 0.129 0.000 1.456 52 H HN 0.697 nan 8.280 nan 0.000 0.579 53 A N 1.988 124.904 122.820 0.160 0.000 1.970 53 A HA 0.124 4.445 4.320 0.001 0.000 0.216 53 A C 1.611 179.267 177.584 0.120 0.000 1.170 53 A CA 1.120 53.217 52.037 0.100 0.000 0.645 53 A CB -0.185 18.841 19.000 0.043 0.000 0.816 53 A HN 0.946 nan 8.150 nan 0.000 0.447 54 G N -1.485 107.440 108.800 0.209 0.000 2.173 54 G HA2 -0.166 3.794 3.960 0.001 0.000 0.174 54 G HA3 -0.166 3.794 3.960 0.001 0.000 0.174 54 G C 0.555 175.540 174.900 0.141 0.000 1.025 54 G CA 0.263 45.530 45.100 0.278 0.000 0.706 54 G HN 0.310 nan 8.290 nan 0.000 0.499 55 I N -1.283 119.273 120.570 -0.025 0.000 2.296 55 I HA 0.070 4.240 4.170 0.001 0.000 0.242 55 I C 1.995 178.057 176.117 -0.091 0.000 1.087 55 I CA 1.016 62.277 61.300 -0.065 0.000 1.393 55 I CB -0.066 37.879 38.000 -0.092 0.000 1.093 55 I HN 0.221 nan 8.210 nan 0.000 0.421 56 Y N -0.085 119.892 120.300 -0.538 0.000 2.467 56 Y HA 0.217 4.767 4.550 0.001 0.000 0.250 56 Y C 0.094 175.734 175.900 -0.433 0.000 1.155 56 Y CA -1.189 56.648 58.100 -0.439 0.000 1.249 56 Y CB -0.119 38.118 38.460 -0.371 0.000 1.146 56 Y HN -0.033 nan 8.280 nan 0.000 0.524 57 Y N 1.691 121.941 120.300 -0.083 0.000 2.578 57 Y HA 0.223 4.774 4.550 0.001 0.000 0.339 57 Y C -1.750 174.041 175.900 -0.183 0.000 1.231 57 Y CA -3.027 54.985 58.100 -0.147 0.000 1.461 57 Y CB -0.694 37.679 38.460 -0.144 0.000 1.323 57 Y HN 0.031 nan 8.280 nan 0.000 0.590 58 P HA 0.060 nan 4.420 nan 0.000 0.266 58 P C -0.737 176.539 177.300 -0.040 0.000 1.195 58 P CA -0.034 63.019 63.100 -0.078 0.000 0.768 58 P CB 0.454 32.120 31.700 -0.057 0.000 0.838 59 A N 3.348 126.137 122.820 -0.051 0.000 2.540 59 A HA 0.066 4.386 4.320 0.001 0.000 0.239 59 A C 0.934 178.509 177.584 -0.015 0.000 1.061 59 A CA 0.394 52.415 52.037 -0.026 0.000 0.758 59 A CB -0.667 18.316 19.000 -0.028 0.000 0.991 59 A HN 0.794 nan 8.150 nan 0.000 0.502 60 D N -0.005 120.393 120.400 -0.004 0.000 2.978 60 D HA -0.196 4.445 4.640 0.001 0.000 0.205 60 D C 0.598 176.894 176.300 -0.007 0.000 1.093 60 D CA 1.589 55.589 54.000 -0.001 0.000 1.006 60 D CB -2.187 38.612 40.800 -0.001 0.000 1.116 60 D HN 0.986 nan 8.370 nan 0.000 0.419 61 S N -0.259 115.430 115.700 -0.018 0.000 2.600 61 S HA 0.376 4.847 4.470 0.001 0.000 0.265 61 S C 1.760 176.331 174.600 -0.048 0.000 1.325 61 S CA -0.746 57.431 58.200 -0.038 0.000 1.002 61 S CB 1.336 64.497 63.200 -0.065 0.000 0.921 61 S HN 0.225 nan 8.310 nan 0.000 0.554 62 L N 0.867 122.063 121.223 -0.046 0.000 2.083 62 L HA -0.114 4.226 4.340 0.001 0.000 0.209 62 L C 2.718 179.512 176.870 -0.127 0.000 1.083 62 L CA 1.423 56.261 54.840 -0.003 0.000 0.752 62 L CB -0.560 41.573 42.059 0.125 0.000 0.899 62 L HN 0.791 nan 8.230 nan 0.000 0.433 63 K N 0.006 120.134 120.400 -0.454 0.000 2.032 63 K HA -0.192 4.128 4.320 0.001 0.000 0.209 63 K C 2.226 178.527 176.600 -0.498 0.000 1.048 63 K CA 1.515 57.303 56.287 -0.831 0.000 0.927 63 K CB -0.273 31.593 32.500 -1.057 0.000 0.712 63 K HN 0.299 nan 8.250 nan 0.000 0.441 64 A N 1.540 124.236 122.820 -0.205 0.000 1.845 64 A HA -0.198 4.122 4.320 0.001 0.000 0.215 64 A C 2.150 179.729 177.584 -0.008 0.000 1.195 64 A CA 1.665 53.699 52.037 -0.005 0.000 0.616 64 A CB -0.539 18.495 19.000 0.056 0.000 0.832 64 A HN 0.237 nan 8.150 nan 0.000 0.443 65 R N -0.427 120.068 120.500 -0.009 0.000 2.081 65 R HA -0.019 4.322 4.340 0.001 0.000 0.235 65 R C 1.897 178.212 176.300 0.026 0.000 1.131 65 R CA 1.575 57.687 56.100 0.020 0.000 0.960 65 R CB -0.341 29.972 30.300 0.023 0.000 0.856 65 R HN 0.524 nan 8.270 nan 0.000 0.436 66 L N -0.505 120.734 121.223 0.026 0.000 2.270 66 L HA -0.098 4.243 4.340 0.001 0.000 0.210 66 L C 2.693 179.585 176.870 0.037 0.000 1.104 66 L CA 0.265 55.139 54.840 0.057 0.000 0.804 66 L CB -0.385 41.754 42.059 0.132 0.000 0.937 66 L HN 0.405 nan 8.230 nan 0.000 0.450 67 C N -0.187 119.105 119.300 -0.013 0.000 2.432 67 C HA -0.112 4.349 4.460 0.001 0.000 0.277 67 C C 2.776 177.758 174.990 -0.013 0.000 1.249 67 C CA 0.755 59.759 59.018 -0.023 0.000 1.725 67 C CB -0.318 27.362 27.740 -0.100 0.000 2.028 67 C HN 0.343 nan 8.230 nan 0.000 0.477 68 V N 1.295 121.210 119.914 0.002 0.000 2.307 68 V HA -0.121 3.999 4.120 0.001 0.000 0.245 68 V C 2.688 178.749 176.094 -0.055 0.000 1.045 68 V CA 2.299 64.582 62.300 -0.029 0.000 1.024 68 V CB -0.873 30.987 31.823 0.062 0.000 0.651 68 V HN 0.530 nan 8.190 nan 0.000 0.449 69 R N 1.324 121.854 120.500 0.051 0.000 2.081 69 R HA -0.085 4.256 4.340 0.001 0.000 0.235 69 R C 2.216 178.543 176.300 0.046 0.000 1.131 69 R CA 2.091 58.251 56.100 0.100 0.000 0.960 69 R CB -1.329 29.018 30.300 0.077 0.000 0.856 69 R HN 0.418 nan 8.270 nan 0.000 0.436 70 G N 0.801 109.603 108.800 0.003 0.000 2.440 70 G HA2 -0.343 3.618 3.960 0.001 0.000 0.218 70 G HA3 -0.343 3.618 3.960 0.001 0.000 0.218 70 G C 1.404 176.277 174.900 -0.045 0.000 1.154 70 G CA 0.996 46.088 45.100 -0.014 0.000 0.767 70 G HN 0.475 nan 8.290 nan 0.000 0.552 71 K N -0.246 120.088 120.400 -0.110 0.000 2.032 71 K HA -0.212 4.108 4.320 0.001 0.000 0.209 71 K C 2.302 178.875 176.600 -0.046 0.000 1.048 71 K CA 1.542 57.735 56.287 -0.157 0.000 0.927 71 K CB -0.302 32.078 32.500 -0.201 0.000 0.712 71 K HN 0.374 nan 8.250 nan 0.000 0.441 72 H N 0.732 119.886 119.070 0.139 0.000 2.353 72 H HA -0.089 4.467 4.556 0.001 0.000 0.300 72 H C 2.279 177.685 175.328 0.129 0.000 1.090 72 H CA 1.499 57.640 56.048 0.156 0.000 1.327 72 H CB -0.340 29.485 29.762 0.105 0.000 1.383 72 H HN 0.211 nan 8.280 nan 0.000 0.508 73 L N -0.031 121.301 121.223 0.181 0.000 2.083 73 L HA -0.164 4.176 4.340 0.001 0.000 0.209 73 L C 2.569 179.514 176.870 0.125 0.000 1.083 73 L CA 0.560 55.477 54.840 0.128 0.000 0.752 73 L CB -0.329 41.767 42.059 0.062 0.000 0.899 73 L HN 0.139 nan 8.230 nan 0.000 0.433 74 L N -1.189 120.068 121.223 0.056 0.000 2.072 74 L HA -0.194 4.147 4.340 0.001 0.000 0.205 74 L C 2.368 179.238 176.870 0.001 0.000 1.079 74 L CA 1.727 56.569 54.840 0.003 0.000 0.752 74 L CB -0.642 41.340 42.059 -0.129 0.000 0.906 74 L HN 0.092 nan 8.230 nan 0.000 0.436 75 Y N 0.086 120.399 120.300 0.021 0.000 2.165 75 Y HA -0.298 4.253 4.550 0.001 0.000 0.286 75 Y C 2.730 178.623 175.900 -0.012 0.000 1.155 75 Y CA 1.741 59.827 58.100 -0.024 0.000 1.164 75 Y CB -0.067 38.431 38.460 0.063 0.000 0.978 75 Y HN 0.385 nan 8.280 nan 0.000 0.513 76 E N -0.508 119.826 120.200 0.223 0.000 2.051 76 E HA -0.298 4.053 4.350 0.001 0.000 0.192 76 E C 2.002 178.671 176.600 0.115 0.000 0.991 76 E CA 1.334 57.825 56.400 0.151 0.000 0.799 76 E CB -0.449 29.337 29.700 0.144 0.000 0.748 76 E HN 0.550 nan 8.360 nan 0.000 0.449 77 Y N 0.739 121.055 120.300 0.025 0.000 2.128 77 Y HA -0.324 4.226 4.550 0.001 0.000 0.284 77 Y C 2.369 178.254 175.900 -0.025 0.000 1.154 77 Y CA 1.946 60.057 58.100 0.018 0.000 1.149 77 Y CB -0.499 37.992 38.460 0.052 0.000 0.976 77 Y HN 0.219 nan 8.280 nan 0.000 0.505 78 C N -0.126 119.178 119.300 0.007 0.000 2.429 78 C HA -0.122 4.339 4.460 0.001 0.000 0.277 78 C C 3.036 177.950 174.990 -0.127 0.000 1.262 78 C CA 1.146 60.054 59.018 -0.183 0.000 1.733 78 C CB -1.741 25.624 27.740 -0.625 0.000 2.010 78 C HN 0.728 nan 8.230 nan 0.000 0.483 79 A N 0.313 123.103 122.820 -0.051 0.000 1.930 79 A HA 0.150 4.471 4.320 0.001 0.000 0.217 79 A C 2.329 179.916 177.584 0.005 0.000 1.175 79 A CA 1.834 53.921 52.037 0.084 0.000 0.627 79 A CB -0.759 18.318 19.000 0.129 0.000 0.815 79 A HN 0.555 nan 8.150 nan 0.000 0.443 80 A N -0.787 121.999 122.820 -0.057 0.000 1.930 80 A HA -0.073 4.247 4.320 0.001 0.000 0.217 80 A C 2.071 179.570 177.584 -0.142 0.000 1.175 80 A CA 1.314 53.297 52.037 -0.090 0.000 0.627 80 A CB -0.210 18.727 19.000 -0.104 0.000 0.815 80 A HN 0.332 nan 8.150 nan 0.000 0.443 81 R N -1.766 118.593 120.500 -0.235 0.000 2.308 81 R HA 0.213 4.554 4.340 0.001 0.000 0.202 81 R C 1.167 177.396 176.300 -0.119 0.000 0.898 81 R CA 0.605 56.560 56.100 -0.241 0.000 1.046 81 R CB -0.572 29.445 30.300 -0.472 0.000 1.026 81 R HN 0.859 nan 8.270 nan 0.000 0.512 82 G N 1.158 109.922 108.800 -0.060 0.000 2.149 82 G HA2 -0.243 3.717 3.960 0.001 0.000 0.235 82 G HA3 -0.243 3.717 3.960 0.001 0.000 0.235 82 G C 0.009 174.926 174.900 0.029 0.000 1.018 82 G CA 0.206 45.309 45.100 0.005 0.000 0.728 82 G HN 0.119 nan 8.290 nan 0.000 0.508 83 V N 1.589 121.516 119.914 0.022 0.000 2.479 83 V HA 0.291 4.412 4.120 0.001 0.000 0.281 83 V C -1.234 174.959 176.094 0.165 0.000 1.031 83 V CA -1.046 61.285 62.300 0.052 0.000 1.038 83 V CB 1.074 32.916 31.823 0.032 0.000 0.981 83 V HN 0.176 nan 8.190 nan 0.000 0.478 84 P HA 0.145 nan 4.420 nan 0.000 0.264 84 P C -0.577 176.855 177.300 0.221 0.000 1.193 84 P CA 0.609 63.793 63.100 0.140 0.000 0.763 84 P CB 0.221 31.955 31.700 0.056 0.000 0.810 85 H N 0.839 119.926 119.070 0.028 0.000 2.987 85 H HA 0.462 5.019 4.556 0.001 0.000 0.316 85 H C -1.657 173.711 175.328 0.066 0.000 1.380 85 H CA -0.940 55.133 56.048 0.041 0.000 1.160 85 H CB 0.986 30.783 29.762 0.059 0.000 1.865 85 H HN 0.350 nan 8.280 nan 0.000 0.521 86 Q N 0.998 120.802 119.800 0.006 0.000 2.271 86 Q HA 0.310 4.650 4.340 0.001 0.000 0.268 86 Q C -0.556 175.509 176.000 0.107 0.000 1.021 86 Q CA -0.669 55.108 55.803 -0.043 0.000 0.802 86 Q CB 3.220 31.939 28.738 -0.031 0.000 1.282 86 Q HN 0.520 nan 8.270 nan 0.000 0.431 87 R N 3.750 124.308 120.500 0.096 0.000 3.710 87 R HA 0.154 4.495 4.340 0.001 0.000 0.201 87 R C 0.349 176.670 176.300 0.035 0.000 1.641 87 R CA 0.124 56.292 56.100 0.113 0.000 1.390 87 R CB -0.222 30.056 30.300 -0.037 0.000 1.341 87 R HN 0.718 nan 8.270 nan 0.000 0.728 88 L N 1.305 122.551 121.223 0.038 0.000 2.217 88 L HA 0.127 4.468 4.340 0.001 0.000 0.211 88 L C 1.192 178.060 176.870 -0.004 0.000 1.107 88 L CA 0.810 55.655 54.840 0.008 0.000 0.783 88 L CB -0.443 41.620 42.059 0.006 0.000 0.919 88 L HN 0.815 nan 8.230 nan 0.000 0.442 89 G N 0.947 109.745 108.800 -0.003 0.000 2.746 89 G HA2 -0.219 3.742 3.960 0.001 0.000 0.685 89 G HA3 -0.219 3.742 3.960 0.001 0.000 0.685 89 G C -0.804 174.063 174.900 -0.054 0.000 1.350 89 G CA -0.277 44.807 45.100 -0.027 0.000 0.837 89 G HN 0.243 nan 8.290 nan 0.000 0.564 90 K N -0.754 119.593 120.400 -0.088 0.000 2.527 90 K HA 0.703 5.024 4.320 0.001 0.000 0.260 90 K C -1.428 175.086 176.600 -0.144 0.000 0.937 90 K CA -1.091 55.114 56.287 -0.136 0.000 0.826 90 K CB 1.444 33.805 32.500 -0.232 0.000 1.359 90 K HN 0.497 nan 8.250 nan 0.000 0.434 91 L N 4.351 125.477 121.223 -0.162 0.000 2.322 91 L HA 0.493 4.834 4.340 0.001 0.000 0.281 91 L C -0.450 176.304 176.870 -0.194 0.000 1.014 91 L CA -0.370 54.370 54.840 -0.168 0.000 0.815 91 L CB 1.522 43.477 42.059 -0.173 0.000 1.247 91 L HN 0.579 nan 8.230 nan 0.000 0.421 92 I N 4.288 124.747 120.570 -0.186 0.000 2.312 92 I HA 0.345 4.516 4.170 0.001 0.000 0.291 92 I C -0.223 175.793 176.117 -0.168 0.000 1.031 92 I CA -0.794 60.397 61.300 -0.182 0.000 1.293 92 I CB 1.165 39.047 38.000 -0.197 0.000 1.403 92 I HN 0.337 nan 8.210 nan 0.000 0.484 93 V N 3.610 123.417 119.914 -0.179 0.000 2.459 93 V HA 0.866 4.987 4.120 0.001 0.000 0.295 93 V C 0.083 176.121 176.094 -0.093 0.000 1.029 93 V CA -0.592 61.621 62.300 -0.144 0.000 0.874 93 V CB 1.401 33.111 31.823 -0.189 0.000 0.985 93 V HN 0.737 nan 8.190 nan 0.000 0.438 94 A N 3.403 126.194 122.820 -0.048 0.000 2.292 94 A HA 0.721 5.042 4.320 0.001 0.000 0.319 94 A C 0.816 178.418 177.584 0.029 0.000 1.206 94 A CA 0.074 52.107 52.037 -0.007 0.000 0.835 94 A CB 1.176 20.175 19.000 -0.001 0.000 1.164 94 A HN 1.546 nan 8.150 nan 0.000 0.505 95 T N -1.304 113.293 114.554 0.071 0.000 3.174 95 T HA 0.463 4.814 4.350 0.001 0.000 0.269 95 T C 0.266 175.036 174.700 0.118 0.000 1.017 95 T CA 0.377 62.546 62.100 0.115 0.000 0.899 95 T CB -0.879 68.093 68.868 0.175 0.000 1.077 95 T HN 1.467 nan 8.240 nan 0.000 0.552 96 S N -0.792 114.960 115.700 0.087 0.000 2.588 96 S HA 0.434 4.904 4.470 0.001 0.000 0.269 96 S C -0.513 174.120 174.600 0.054 0.000 1.157 96 S CA -0.689 57.556 58.200 0.076 0.000 0.824 96 S CB 1.295 64.546 63.200 0.085 0.000 1.126 96 S HN -0.103 nan 8.310 nan 0.000 0.464 97 D N 1.372 121.799 120.400 0.046 0.000 2.149 97 D HA 0.011 4.652 4.640 0.001 0.000 0.198 97 D C 2.146 178.470 176.300 0.039 0.000 0.990 97 D CA 1.965 55.988 54.000 0.038 0.000 0.839 97 D CB -0.687 40.132 40.800 0.032 0.000 0.948 97 D HN 0.707 nan 8.370 nan 0.000 0.460 98 A N 0.894 123.738 122.820 0.041 0.000 1.898 98 A HA -0.175 4.146 4.320 0.001 0.000 0.216 98 A C 2.067 179.676 177.584 0.041 0.000 1.181 98 A CA 1.262 53.322 52.037 0.038 0.000 0.620 98 A CB -0.419 18.602 19.000 0.035 0.000 0.819 98 A HN 0.178 nan 8.150 nan 0.000 0.442 99 E N -0.228 120.002 120.200 0.050 0.000 2.106 99 E HA -0.093 4.258 4.350 0.001 0.000 0.192 99 E C 2.284 178.900 176.600 0.028 0.000 0.984 99 E CA 0.838 57.265 56.400 0.045 0.000 0.806 99 E CB -0.271 29.471 29.700 0.070 0.000 0.750 99 E HN 0.609 nan 8.360 nan 0.000 0.458 100 A N 1.528 124.371 122.820 0.038 0.000 1.972 100 A HA -0.192 4.129 4.320 0.001 0.000 0.219 100 A C 2.288 179.912 177.584 0.065 0.000 1.169 100 A CA 1.802 53.869 52.037 0.050 0.000 0.635 100 A CB -0.557 18.479 19.000 0.060 0.000 0.810 100 A HN 0.322 nan 8.150 nan 0.000 0.446 101 S N -0.877 114.854 115.700 0.052 0.000 2.515 101 S HA -0.127 4.344 4.470 0.001 0.000 0.231 101 S C 1.627 176.255 174.600 0.046 0.000 0.987 101 S CA 1.138 59.371 58.200 0.055 0.000 0.936 101 S CB -0.307 62.917 63.200 0.042 0.000 0.766 101 S HN 0.691 nan 8.310 nan 0.000 0.528 102 Q N 0.338 120.154 119.800 0.027 0.000 2.398 102 Q HA 0.306 4.647 4.340 0.001 0.000 0.204 102 Q C 1.870 177.860 176.000 -0.016 0.000 0.932 102 Q CA 0.398 56.209 55.803 0.013 0.000 0.916 102 Q CB -0.247 28.493 28.738 0.002 0.000 1.024 102 Q HN 0.547 nan 8.270 nan 0.000 0.504 103 L N 0.566 121.759 121.223 -0.051 0.000 2.083 103 L HA -0.215 4.126 4.340 0.001 0.000 0.209 103 L C 1.545 178.324 176.870 -0.150 0.000 1.083 103 L CA 0.898 55.629 54.840 -0.181 0.000 0.752 103 L CB -0.359 41.461 42.059 -0.398 0.000 0.899 103 L HN 0.192 nan 8.230 nan 0.000 0.433 104 D N -0.085 120.317 120.400 0.003 0.000 2.104 104 D HA -0.174 4.466 4.640 0.001 0.000 0.194 104 D C 2.419 178.741 176.300 0.036 0.000 0.994 104 D CA 1.837 55.880 54.000 0.071 0.000 0.830 104 D CB -0.114 40.758 40.800 0.121 0.000 0.959 104 D HN 0.348 nan 8.370 nan 0.000 0.452 105 S N -0.110 115.612 115.700 0.037 0.000 2.402 105 S HA -0.073 4.398 4.470 0.001 0.000 0.229 105 S C 2.246 176.886 174.600 0.068 0.000 1.021 105 S CA 0.398 58.627 58.200 0.049 0.000 0.974 105 S CB -0.538 62.697 63.200 0.058 0.000 0.800 105 S HN 0.251 nan 8.310 nan 0.000 0.484 106 I N 2.303 122.907 120.570 0.057 0.000 2.226 106 I HA -0.130 4.040 4.170 0.001 0.000 0.245 106 I C 3.072 179.210 176.117 0.036 0.000 1.100 106 I CA 1.190 62.541 61.300 0.084 0.000 1.374 106 I CB -0.623 37.347 38.000 -0.050 0.000 1.057 106 I HN 0.428 nan 8.210 nan 0.000 0.413 107 A N 0.657 123.468 122.820 -0.017 0.000 1.972 107 A HA -0.181 4.139 4.320 0.001 0.000 0.219 107 A C 2.394 179.986 177.584 0.014 0.000 1.169 107 A CA 1.349 53.378 52.037 -0.014 0.000 0.635 107 A CB -0.507 18.479 19.000 -0.023 0.000 0.810 107 A HN 0.310 nan 8.150 nan 0.000 0.446 108 R N -0.791 119.723 120.500 0.023 0.000 2.075 108 R HA -0.052 4.289 4.340 0.001 0.000 0.232 108 R C 2.484 178.794 176.300 0.016 0.000 1.126 108 R CA 1.334 57.447 56.100 0.022 0.000 0.963 108 R CB -0.274 30.041 30.300 0.024 0.000 0.858 108 R HN 0.484 nan 8.270 nan 0.000 0.435 109 R N 0.331 120.842 120.500 0.018 0.000 2.083 109 R HA -0.109 4.231 4.340 0.001 0.000 0.237 109 R C 2.383 178.685 176.300 0.004 0.000 1.137 109 R CA 1.479 57.576 56.100 -0.005 0.000 0.951 109 R CB -0.477 29.808 30.300 -0.025 0.000 0.851 109 R HN 0.199 nan 8.270 nan 0.000 0.434 110 A N 0.846 123.678 122.820 0.020 0.000 1.892 110 A HA -0.162 4.158 4.320 0.001 0.000 0.218 110 A C 2.424 180.023 177.584 0.025 0.000 1.188 110 A CA 2.046 54.095 52.037 0.020 0.000 0.631 110 A CB -1.384 17.622 19.000 0.010 0.000 0.822 110 A HN 0.509 nan 8.150 nan 0.000 0.447 111 G N -0.765 108.048 108.800 0.022 0.000 2.442 111 G HA2 -0.016 3.944 3.960 0.001 0.000 0.219 111 G HA3 -0.016 3.944 3.960 0.001 0.000 0.219 111 G C 1.698 176.612 174.900 0.025 0.000 1.141 111 G CA 1.499 46.613 45.100 0.024 0.000 0.763 111 G HN 0.905 nan 8.290 nan 0.000 0.554 112 A N 0.855 123.686 122.820 0.018 0.000 2.015 112 A HA -0.013 4.308 4.320 0.001 0.000 0.219 112 A C 2.091 179.688 177.584 0.021 0.000 1.163 112 A CA 1.562 53.608 52.037 0.014 0.000 0.646 112 A CB -0.245 18.756 19.000 0.003 0.000 0.806 112 A HN 0.335 nan 8.150 nan 0.000 0.448 113 N N -0.773 117.944 118.700 0.029 0.000 2.398 113 N HA 0.158 4.899 4.740 0.001 0.000 0.188 113 N C 0.999 176.546 175.510 0.061 0.000 1.122 113 N CA 1.037 54.114 53.050 0.045 0.000 0.866 113 N CB 0.335 38.858 38.487 0.059 0.000 0.970 113 N HN 0.634 nan 8.380 nan 0.000 0.462 114 G N -0.385 108.450 108.800 0.057 0.000 2.140 114 G HA2 -0.218 3.743 3.960 0.001 0.000 0.211 114 G HA3 -0.218 3.743 3.960 0.001 0.000 0.211 114 G C -0.487 174.468 174.900 0.091 0.000 1.013 114 G CA -0.104 45.039 45.100 0.073 0.000 0.705 114 G HN 0.141 nan 8.290 nan 0.000 0.508 115 V N 1.096 121.053 119.914 0.071 0.000 2.293 115 V HA 0.398 4.518 4.120 0.001 0.000 0.275 115 V C 0.133 176.255 176.094 0.047 0.000 1.021 115 V CA -0.390 61.951 62.300 0.068 0.000 0.815 115 V CB 1.438 33.294 31.823 0.055 0.000 1.025 115 V HN 0.243 nan 8.190 nan 0.000 0.448 116 D N 2.317 122.746 120.400 0.048 0.000 2.398 116 D HA 0.030 4.670 4.640 0.001 0.000 0.210 116 D C 0.906 177.221 176.300 0.025 0.000 1.094 116 D CA 0.275 54.294 54.000 0.033 0.000 0.839 116 D CB 0.718 41.537 40.800 0.031 0.000 0.963 116 D HN 0.755 nan 8.370 nan 0.000 0.506 117 D N 0.171 120.586 120.400 0.025 0.000 2.388 117 D HA 0.013 4.653 4.640 0.001 0.000 0.221 117 D C 0.572 176.875 176.300 0.005 0.000 1.133 117 D CA -0.243 53.766 54.000 0.016 0.000 0.831 117 D CB -0.161 40.650 40.800 0.017 0.000 0.962 117 D HN 0.094 nan 8.370 nan 0.000 0.502 118 L N 0.508 121.732 121.223 0.002 0.000 2.397 118 L HA 0.255 4.596 4.340 0.001 0.000 0.271 118 L C 0.349 177.221 176.870 0.003 0.000 1.148 118 L CA -0.127 54.705 54.840 -0.013 0.000 0.825 118 L CB 0.681 42.722 42.059 -0.030 0.000 1.117 118 L HN -0.103 nan 8.230 nan 0.000 0.456 119 Q N 1.649 121.449 119.800 0.002 0.000 2.333 119 Q HA 0.297 4.638 4.340 0.001 0.000 0.265 119 Q C -0.885 175.154 176.000 0.065 0.000 0.989 119 Q CA -0.406 55.416 55.803 0.032 0.000 0.842 119 Q CB 1.932 30.681 28.738 0.019 0.000 1.262 119 Q HN 0.475 nan 8.270 nan 0.000 0.451 120 H N 4.087 123.146 119.070 -0.018 0.000 2.652 120 H HA 0.460 5.017 4.556 0.001 0.000 0.298 120 H C -0.504 174.814 175.328 -0.017 0.000 1.076 120 H CA -0.668 55.368 56.048 -0.019 0.000 1.360 120 H CB 0.446 30.200 29.762 -0.014 0.000 1.421 120 H HN 0.628 nan 8.280 nan 0.000 0.464 121 I N 1.309 122.025 120.570 0.245 0.000 3.042 121 I HA 0.427 4.598 4.170 0.001 0.000 0.310 121 I C -0.777 175.400 176.117 0.100 0.000 1.117 121 I CA -1.380 59.983 61.300 0.105 0.000 1.003 121 I CB 2.266 40.297 38.000 0.053 0.000 1.228 121 I HN 0.477 nan 8.210 nan 0.000 0.443 122 D N 2.241 122.663 120.400 0.037 0.000 2.423 122 D HA 0.293 4.934 4.640 0.001 0.000 0.255 122 D C 1.253 177.565 176.300 0.019 0.000 1.174 122 D CA -0.183 53.832 54.000 0.025 0.000 1.008 122 D CB 0.937 41.738 40.800 0.001 0.000 1.101 122 D HN 0.762 nan 8.370 nan 0.000 0.516 123 G N -0.712 108.091 108.800 0.006 0.000 2.422 123 G HA2 -0.156 3.804 3.960 0.001 0.000 0.218 123 G HA3 -0.156 3.804 3.960 0.001 0.000 0.218 123 G C 1.442 176.347 174.900 0.008 0.000 1.146 123 G CA 1.191 46.287 45.100 -0.006 0.000 0.769 123 G HN 0.649 nan 8.290 nan 0.000 0.547 124 A N 1.187 124.013 122.820 0.010 0.000 1.898 124 A HA 0.306 4.627 4.320 0.001 0.000 0.216 124 A C 2.832 180.430 177.584 0.024 0.000 1.181 124 A CA 2.163 54.212 52.037 0.020 0.000 0.620 124 A CB -0.815 18.194 19.000 0.016 0.000 0.819 124 A HN 0.770 nan 8.150 nan 0.000 0.442 125 A N -0.048 122.784 122.820 0.019 0.000 1.908 125 A HA 0.120 4.441 4.320 0.001 0.000 0.218 125 A C 2.503 180.102 177.584 0.025 0.000 1.181 125 A CA 2.209 54.258 52.037 0.020 0.000 0.627 125 A CB -1.026 17.984 19.000 0.016 0.000 0.818 125 A HN 1.069 nan 8.150 nan 0.000 0.445 126 A N -0.569 122.266 122.820 0.025 0.000 1.902 126 A HA -0.155 4.166 4.320 0.001 0.000 0.217 126 A C 2.247 179.861 177.584 0.051 0.000 1.181 126 A CA 1.500 53.552 52.037 0.026 0.000 0.623 126 A CB -0.471 18.537 19.000 0.014 0.000 0.818 126 A HN 0.517 nan 8.150 nan 0.000 0.443 127 R N -0.781 119.755 120.500 0.061 0.000 2.120 127 R HA -0.067 4.274 4.340 0.001 0.000 0.234 127 R C 2.395 178.738 176.300 0.072 0.000 1.123 127 R CA 1.229 57.381 56.100 0.086 0.000 0.975 127 R CB -0.219 30.130 30.300 0.082 0.000 0.866 127 R HN 0.505 nan 8.270 nan 0.000 0.446 128 R N 0.231 120.762 120.500 0.051 0.000 2.096 128 R HA -0.083 4.258 4.340 0.001 0.000 0.235 128 R C 2.262 178.587 176.300 0.042 0.000 1.127 128 R CA 1.077 57.202 56.100 0.041 0.000 0.968 128 R CB -0.214 30.104 30.300 0.029 0.000 0.861 128 R HN 0.231 nan 8.270 nan 0.000 0.440 129 L N 0.277 121.526 121.223 0.043 0.000 2.072 129 L HA -0.057 4.284 4.340 0.001 0.000 0.205 129 L C 0.406 177.316 176.870 0.067 0.000 1.079 129 L CA 1.025 55.890 54.840 0.041 0.000 0.752 129 L CB 0.021 42.096 42.059 0.027 0.000 0.906 129 L HN 0.054 nan 8.230 nan 0.000 0.436 130 E N -0.899 119.362 120.200 0.101 0.000 2.518 130 E HA 0.204 4.555 4.350 0.001 0.000 0.240 130 E C -1.974 174.739 176.600 0.188 0.000 0.996 130 E CA -1.686 54.823 56.400 0.182 0.000 0.768 130 E CB 1.417 31.281 29.700 0.274 0.000 1.329 130 E HN -0.049 nan 8.360 nan 0.000 0.408 131 P HA -0.130 nan 4.420 nan 0.000 0.221 131 P C 0.919 178.293 177.300 0.125 0.000 1.145 131 P CA 1.006 64.163 63.100 0.096 0.000 0.795 131 P CB 0.405 32.136 31.700 0.051 0.000 0.775 132 A N -1.858 121.027 122.820 0.109 0.000 2.275 132 A HA 0.122 4.443 4.320 0.001 0.000 0.212 132 A C 0.750 178.599 177.584 0.441 0.000 1.201 132 A CA -0.065 52.049 52.037 0.129 0.000 0.843 132 A CB -0.750 18.074 19.000 -0.293 0.000 0.873 132 A HN 0.117 nan 8.150 nan 0.000 0.492 133 L N 0.640 122.186 121.223 0.538 0.000 2.349 133 L HA 0.266 4.607 4.340 0.001 0.000 0.275 133 L C 0.002 177.110 176.870 0.398 0.000 1.115 133 L CA 0.077 55.242 54.840 0.542 0.000 0.820 133 L CB 0.460 42.718 42.059 0.332 0.000 1.135 133 L HN 0.391 nan 8.230 nan 0.000 0.445 134 H N 5.684 124.935 119.070 0.302 0.000 2.762 134 H HA 0.492 5.049 4.556 0.001 0.000 0.310 134 H C -1.179 174.252 175.328 0.172 0.000 1.004 134 H CA -0.457 55.715 56.048 0.206 0.000 1.267 134 H CB 1.003 30.882 29.762 0.195 0.000 1.437 134 H HN 0.898 nan 8.280 nan 0.000 0.498 135 C N 2.561 121.788 119.300 -0.121 0.000 3.318 135 C HA 0.453 4.914 4.460 0.001 0.000 0.322 135 C C 1.293 176.206 174.990 -0.127 0.000 1.398 135 C CA -0.401 58.569 59.018 -0.079 0.000 1.339 135 C CB 1.534 29.277 27.740 0.006 0.000 1.668 135 C HN 0.705 nan 8.230 nan 0.000 0.462 136 T N 0.829 115.346 114.554 -0.061 0.000 2.976 136 T HA 0.526 4.877 4.350 0.001 0.000 0.257 136 T C 0.675 175.374 174.700 -0.002 0.000 1.051 136 T CA 1.484 63.563 62.100 -0.035 0.000 1.141 136 T CB -0.016 68.850 68.868 -0.002 0.000 0.881 136 T HN 1.612 nan 8.240 nan 0.000 0.461 137 A N -0.144 122.683 122.820 0.011 0.000 2.566 137 A HA 0.844 5.164 4.320 0.001 0.000 0.290 137 A C -1.811 175.781 177.584 0.014 0.000 1.071 137 A CA -0.358 51.705 52.037 0.044 0.000 0.658 137 A CB 0.663 19.730 19.000 0.112 0.000 1.285 137 A HN 0.513 nan 8.150 nan 0.000 0.427 138 A N -0.358 122.475 122.820 0.022 0.000 2.609 138 A HA 0.760 5.080 4.320 0.001 0.000 0.291 138 A C -1.741 175.795 177.584 -0.079 0.000 1.096 138 A CA -0.451 51.556 52.037 -0.050 0.000 0.684 138 A CB 0.846 19.814 19.000 -0.054 0.000 1.282 138 A HN 1.142 nan 8.150 nan 0.000 0.412 139 L N 1.226 122.363 121.223 -0.143 0.000 2.296 139 L HA 0.532 4.872 4.340 0.001 0.000 0.286 139 L C -0.637 176.170 176.870 -0.105 0.000 1.023 139 L CA -1.004 53.751 54.840 -0.141 0.000 0.812 139 L CB 1.747 43.692 42.059 -0.190 0.000 1.223 139 L HN 0.463 nan 8.230 nan 0.000 0.421 140 V N 2.006 121.879 119.914 -0.067 0.000 2.432 140 V HA 0.197 4.318 4.120 0.001 0.000 0.275 140 V C 0.427 176.483 176.094 -0.065 0.000 1.043 140 V CA -0.229 62.033 62.300 -0.063 0.000 0.925 140 V CB 1.436 33.239 31.823 -0.034 0.000 0.985 140 V HN 0.784 nan 8.190 nan 0.000 0.466 141 S N 6.655 122.307 115.700 -0.081 0.000 2.516 141 S HA 0.421 4.892 4.470 0.001 0.000 0.268 141 S C -1.394 173.177 174.600 -0.048 0.000 1.251 141 S CA -1.391 56.768 58.200 -0.069 0.000 1.153 141 S CB 1.112 64.249 63.200 -0.106 0.000 1.009 141 S HN 0.627 nan 8.310 nan 0.000 0.479 142 P HA -0.029 nan 4.420 nan 0.000 0.229 142 P C 1.226 178.518 177.300 -0.014 0.000 1.160 142 P CA 0.667 63.752 63.100 -0.024 0.000 0.777 142 P CB -0.054 31.633 31.700 -0.022 0.000 0.814 143 S N -2.418 113.286 115.700 0.007 0.000 2.558 143 S HA 0.044 4.515 4.470 0.001 0.000 0.217 143 S C 0.876 175.559 174.600 0.138 0.000 0.975 143 S CA -0.051 58.175 58.200 0.043 0.000 0.912 143 S CB -1.411 61.835 63.200 0.077 0.000 0.776 143 S HN -0.005 nan 8.310 nan 0.000 0.526 144 T N 2.223 116.816 114.554 0.064 0.000 2.916 144 T HA 0.566 4.917 4.350 0.001 0.000 0.303 144 T C 0.511 175.265 174.700 0.091 0.000 1.025 144 T CA 0.284 62.408 62.100 0.040 0.000 1.142 144 T CB 1.035 69.856 68.868 -0.078 0.000 0.947 144 T HN 0.574 nan 8.240 nan 0.000 0.544 145 G N 1.315 110.174 108.800 0.098 0.000 2.975 145 G HA2 0.788 4.748 3.960 0.001 0.000 0.291 145 G HA3 0.788 4.748 3.960 0.001 0.000 0.291 145 G C -1.268 173.641 174.900 0.016 0.000 1.334 145 G CA -1.008 44.169 45.100 0.128 0.000 0.843 145 G HN 0.903 nan 8.290 nan 0.000 0.548 146 I N -2.659 117.937 120.570 0.044 0.000 2.865 146 I HA 0.868 5.039 4.170 0.001 0.000 0.302 146 I C -1.321 174.817 176.117 0.036 0.000 1.140 146 I CA -1.323 59.981 61.300 0.007 0.000 1.021 146 I CB 2.141 40.146 38.000 0.009 0.000 1.233 146 I HN 0.573 nan 8.210 nan 0.000 0.427 147 V N 2.170 122.086 119.914 0.004 0.000 2.925 147 V HA 0.394 4.515 4.120 0.001 0.000 0.311 147 V C -1.260 174.834 176.094 -0.000 0.000 1.104 147 V CA -0.348 61.963 62.300 0.020 0.000 0.954 147 V CB 2.189 33.986 31.823 -0.044 0.000 1.022 147 V HN 0.914 nan 8.190 nan 0.000 0.427 148 D N 3.410 123.817 120.400 0.013 0.000 2.416 148 D HA 0.127 4.768 4.640 0.001 0.000 0.240 148 D C 1.337 177.618 176.300 -0.032 0.000 1.250 148 D CA 0.838 54.836 54.000 -0.004 0.000 0.967 148 D CB 1.241 42.049 40.800 0.013 0.000 1.059 148 D HN 0.735 nan 8.370 nan 0.000 0.512 149 S N 2.998 118.674 115.700 -0.040 0.000 2.402 149 S HA -0.228 4.243 4.470 0.001 0.000 0.229 149 S C 1.854 176.407 174.600 -0.078 0.000 1.021 149 S CA 0.919 59.075 58.200 -0.074 0.000 0.974 149 S CB -0.365 62.803 63.200 -0.054 0.000 0.800 149 S HN 0.645 nan 8.310 nan 0.000 0.484 150 H N 2.172 121.178 119.070 -0.106 0.000 2.326 150 H HA 0.213 4.770 4.556 0.001 0.000 0.301 150 H C 2.261 177.532 175.328 -0.096 0.000 1.081 150 H CA 1.668 57.656 56.048 -0.100 0.000 1.334 150 H CB -0.762 28.945 29.762 -0.092 0.000 1.385 150 H HN 0.476 nan 8.280 nan 0.000 0.504 151 A N 0.391 123.171 122.820 -0.068 0.000 1.933 151 A HA -0.127 4.194 4.320 0.001 0.000 0.218 151 A C 2.378 179.866 177.584 -0.160 0.000 1.175 151 A CA 1.542 53.520 52.037 -0.098 0.000 0.628 151 A CB -0.931 18.057 19.000 -0.021 0.000 0.814 151 A HN 0.475 nan 8.150 nan 0.000 0.444 152 L N -0.529 120.576 121.223 -0.198 0.000 2.012 152 L HA -0.165 4.176 4.340 0.001 0.000 0.210 152 L C 2.525 179.043 176.870 -0.587 0.000 1.073 152 L CA 2.244 56.874 54.840 -0.349 0.000 0.748 152 L CB -0.430 41.390 42.059 -0.399 0.000 0.891 152 L HN 0.450 nan 8.230 nan 0.000 0.431 153 M N -1.577 117.740 119.600 -0.472 0.000 2.175 153 M HA -0.206 4.274 4.480 0.001 0.000 0.264 153 M C 2.232 178.394 176.300 -0.231 0.000 1.063 153 M CA 1.589 56.663 55.300 -0.376 0.000 1.119 153 M CB -0.395 32.053 32.600 -0.254 0.000 1.377 153 M HN 0.287 nan 8.290 nan 0.000 0.415 154 L N -0.167 120.890 121.223 -0.278 0.000 2.083 154 L HA -0.183 4.157 4.340 0.001 0.000 0.209 154 L C 2.831 179.678 176.870 -0.039 0.000 1.083 154 L CA 1.148 55.888 54.840 -0.166 0.000 0.752 154 L CB -0.789 41.149 42.059 -0.201 0.000 0.899 154 L HN 0.302 nan 8.230 nan 0.000 0.433 155 A N -0.720 122.088 122.820 -0.020 0.000 1.877 155 A HA -0.229 4.092 4.320 0.001 0.000 0.216 155 A C 2.084 179.839 177.584 0.285 0.000 1.186 155 A CA 1.363 53.480 52.037 0.133 0.000 0.620 155 A CB -0.755 18.377 19.000 0.221 0.000 0.822 155 A HN 0.322 nan 8.150 nan 0.000 0.443 156 Y N -0.008 120.328 120.300 0.060 0.000 2.145 156 Y HA -0.234 4.317 4.550 0.001 0.000 0.286 156 Y C 2.652 178.555 175.900 0.006 0.000 1.145 156 Y CA 1.099 59.196 58.100 -0.005 0.000 1.148 156 Y CB -1.227 37.177 38.460 -0.092 0.000 0.981 156 Y HN 0.580 nan 8.280 nan 0.000 0.507 157 Q N -0.171 119.728 119.800 0.165 0.000 2.061 157 Q HA -0.143 4.197 4.340 0.001 0.000 0.204 157 Q C 2.500 178.550 176.000 0.084 0.000 0.984 157 Q CA 1.766 57.628 55.803 0.100 0.000 0.846 157 Q CB -0.550 28.234 28.738 0.077 0.000 0.902 157 Q HN 0.493 nan 8.270 nan 0.000 0.421 158 G N 0.577 109.428 108.800 0.085 0.000 2.440 158 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 158 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 158 G C 0.937 175.881 174.900 0.074 0.000 1.154 158 G CA 1.094 46.236 45.100 0.069 0.000 0.767 158 G HN 0.387 nan 8.290 nan 0.000 0.552 159 D N 1.033 121.498 120.400 0.108 0.000 2.084 159 D HA -0.042 4.599 4.640 0.001 0.000 0.194 159 D C 2.870 179.203 176.300 0.054 0.000 0.990 159 D CA 1.370 55.427 54.000 0.094 0.000 0.826 159 D CB -0.656 40.227 40.800 0.139 0.000 0.971 159 D HN 0.285 nan 8.370 nan 0.000 0.453 160 A N 1.054 123.902 122.820 0.046 0.000 1.883 160 A HA -0.242 4.079 4.320 0.001 0.000 0.217 160 A C 2.070 179.666 177.584 0.019 0.000 1.186 160 A CA 1.785 53.834 52.037 0.020 0.000 0.624 160 A CB -0.680 18.326 19.000 0.009 0.000 0.822 160 A HN 0.242 nan 8.150 nan 0.000 0.444 161 E N -0.651 119.565 120.200 0.027 0.000 2.153 161 E HA -0.142 4.209 4.350 0.001 0.000 0.194 161 E C 2.199 178.811 176.600 0.020 0.000 0.988 161 E CA 1.091 57.504 56.400 0.022 0.000 0.811 161 E CB -0.169 29.549 29.700 0.030 0.000 0.746 161 E HN 0.590 nan 8.360 nan 0.000 0.466 162 S N 0.616 116.331 115.700 0.025 0.000 2.419 162 S HA -0.129 4.342 4.470 0.001 0.000 0.233 162 S C 0.995 175.604 174.600 0.015 0.000 1.016 162 S CA 1.003 59.215 58.200 0.020 0.000 0.974 162 S CB 0.007 63.222 63.200 0.025 0.000 0.786 162 S HN 0.130 nan 8.310 nan 0.000 0.492 163 D N 0.089 120.498 120.400 0.015 0.000 2.460 163 D HA 0.344 4.985 4.640 0.001 0.000 0.229 163 D C 1.180 177.485 176.300 0.008 0.000 1.170 163 D CA 0.647 54.653 54.000 0.010 0.000 0.827 163 D CB 0.099 40.906 40.800 0.011 0.000 0.973 163 D HN 0.519 nan 8.370 nan 0.000 0.496 164 G N 0.431 109.235 108.800 0.007 0.000 2.175 164 G HA2 -0.228 3.732 3.960 0.001 0.000 0.244 164 G HA3 -0.228 3.732 3.960 0.001 0.000 0.244 164 G C 0.650 175.549 174.900 -0.001 0.000 0.982 164 G CA 0.008 45.110 45.100 0.003 0.000 0.641 164 G HN 0.599 nan 8.290 nan 0.000 0.527 165 A N 0.103 122.922 122.820 -0.002 0.000 2.445 165 A HA 0.619 4.940 4.320 0.001 0.000 0.242 165 A C 0.435 178.005 177.584 -0.024 0.000 1.075 165 A CA 0.466 52.495 52.037 -0.014 0.000 0.777 165 A CB 0.376 19.367 19.000 -0.014 0.000 1.013 165 A HN 0.359 nan 8.150 nan 0.000 0.493 166 Q N 0.514 120.285 119.800 -0.047 0.000 2.342 166 Q HA 0.597 4.937 4.340 0.001 0.000 0.267 166 Q C -1.595 174.333 176.000 -0.120 0.000 1.038 166 Q CA -0.565 55.198 55.803 -0.066 0.000 0.832 166 Q CB 1.974 30.670 28.738 -0.069 0.000 1.323 166 Q HN 0.582 nan 8.270 nan 0.000 0.448 167 L N 1.644 122.776 121.223 -0.152 0.000 2.341 167 L HA 0.576 4.916 4.340 0.001 0.000 0.278 167 L C -0.390 176.208 176.870 -0.453 0.000 1.005 167 L CA -0.857 53.785 54.840 -0.331 0.000 0.818 167 L CB 1.962 43.823 42.059 -0.331 0.000 1.259 167 L HN 0.377 nan 8.230 nan 0.000 0.418 168 V N -0.628 118.945 119.914 -0.567 0.000 2.540 168 V HA 0.673 4.794 4.120 0.001 0.000 0.302 168 V C -0.574 175.183 176.094 -0.563 0.000 1.035 168 V CA -0.637 61.395 62.300 -0.446 0.000 0.873 168 V CB 1.353 33.015 31.823 -0.268 0.000 0.992 168 V HN 0.437 nan 8.190 nan 0.000 0.428 169 F N 2.241 122.194 119.950 0.006 0.000 2.509 169 F HA 0.649 5.177 4.527 0.001 0.000 0.334 169 F C 1.127 176.995 175.800 0.113 0.000 1.060 169 F CA -0.328 57.696 58.000 0.040 0.000 0.997 169 F CB 0.534 39.558 39.000 0.039 0.000 1.271 169 F HN 0.871 nan 8.300 nan 0.000 0.488 170 H N 0.104 119.297 119.070 0.205 0.000 2.655 170 H HA -0.174 4.383 4.556 0.001 0.000 0.313 170 H C -0.907 174.465 175.328 0.073 0.000 1.141 170 H CA 0.891 57.007 56.048 0.113 0.000 1.138 170 H CB -1.335 28.482 29.762 0.092 0.000 1.446 170 H HN 0.569 nan 8.280 nan 0.000 0.415 171 T N 3.125 117.794 114.554 0.193 0.000 3.410 171 T HA 0.223 4.574 4.350 0.001 0.000 0.328 171 T C -2.592 172.234 174.700 0.211 0.000 1.567 171 T CA -0.818 61.368 62.100 0.142 0.000 1.626 171 T CB 1.950 70.798 68.868 -0.034 0.000 0.939 171 T HN 0.200 nan 8.240 nan 0.000 0.656 172 P HA 0.238 nan 4.420 nan 0.000 0.276 172 P C -0.292 177.135 177.300 0.210 0.000 1.230 172 P CA -0.758 62.441 63.100 0.165 0.000 0.776 172 P CB 0.926 32.674 31.700 0.081 0.000 0.888 173 L N 4.900 126.185 121.223 0.104 0.000 2.361 173 L HA 0.085 4.426 4.340 0.001 0.000 0.278 173 L C 0.926 177.693 176.870 -0.170 0.000 1.113 173 L CA 0.367 55.066 54.840 -0.236 0.000 0.849 173 L CB -0.263 41.629 42.059 -0.278 0.000 1.155 173 L HN 0.258 nan 8.230 nan 0.000 0.452 174 I N 4.081 124.531 120.570 -0.199 0.000 2.729 174 I HA 0.358 4.528 4.170 0.001 0.000 0.256 174 I C 0.877 176.924 176.117 -0.116 0.000 1.115 174 I CA 0.844 62.077 61.300 -0.112 0.000 1.446 174 I CB -1.029 36.931 38.000 -0.066 0.000 1.176 174 I HN 0.701 nan 8.210 nan 0.000 0.446 175 A N -0.582 122.145 122.820 -0.155 0.000 2.609 175 A HA 0.798 5.119 4.320 0.001 0.000 0.291 175 A C -0.434 177.062 177.584 -0.147 0.000 1.096 175 A CA 0.135 52.102 52.037 -0.116 0.000 0.684 175 A CB 1.531 20.488 19.000 -0.073 0.000 1.282 175 A HN 0.323 nan 8.150 nan 0.000 0.412 176 G N -0.462 108.283 108.800 -0.091 0.000 2.663 176 G HA2 0.770 4.731 3.960 0.001 0.000 0.299 176 G HA3 0.770 4.731 3.960 0.001 0.000 0.299 176 G C -1.333 173.563 174.900 -0.006 0.000 1.372 176 G CA -0.366 44.696 45.100 -0.063 0.000 0.781 176 G HN 1.375 nan 8.290 nan 0.000 0.491 177 R N -1.237 119.286 120.500 0.039 0.000 2.643 177 R HA 0.650 4.991 4.340 0.001 0.000 0.269 177 R C -1.548 174.804 176.300 0.086 0.000 1.037 177 R CA -0.837 55.290 56.100 0.046 0.000 0.894 177 R CB 1.735 32.042 30.300 0.011 0.000 1.238 177 R HN 0.381 nan 8.270 nan 0.000 0.459 178 V N 3.163 123.108 119.914 0.052 0.000 2.508 178 V HA 0.215 4.335 4.120 0.001 0.000 0.281 178 V C 0.603 176.614 176.094 -0.138 0.000 1.041 178 V CA -0.317 61.932 62.300 -0.084 0.000 1.016 178 V CB 0.588 32.370 31.823 -0.069 0.000 0.984 178 V HN 0.603 nan 8.190 nan 0.000 0.478 179 R N 5.803 126.167 120.500 -0.226 0.000 2.389 179 R HA 0.201 4.542 4.340 0.001 0.000 0.295 179 R C -1.679 174.532 176.300 -0.149 0.000 1.075 179 R CA -1.435 54.575 56.100 -0.150 0.000 1.005 179 R CB 0.519 30.733 30.300 -0.142 0.000 0.987 179 R HN 0.455 nan 8.270 nan 0.000 0.452 180 P HA -0.204 nan 4.420 nan 0.000 0.218 180 P C 0.806 178.059 177.300 -0.078 0.000 1.149 180 P CA 1.130 64.185 63.100 -0.075 0.000 0.817 180 P CB 0.201 31.872 31.700 -0.047 0.000 0.785 181 E N 0.055 120.208 120.200 -0.078 0.000 2.511 181 E HA 0.120 4.470 4.350 0.001 0.000 0.196 181 E C 0.700 177.247 176.600 -0.087 0.000 1.066 181 E CA 0.704 57.065 56.400 -0.066 0.000 0.871 181 E CB -0.610 29.060 29.700 -0.049 0.000 0.863 181 E HN 0.116 nan 8.360 nan 0.000 0.520 182 G N -0.525 108.189 108.800 -0.143 0.000 2.576 182 G HA2 0.337 4.298 3.960 0.001 0.000 0.686 182 G HA3 0.337 4.298 3.960 0.001 0.000 0.686 182 G C 0.234 174.972 174.900 -0.270 0.000 1.242 182 G CA -0.254 44.731 45.100 -0.193 0.000 0.819 182 G HN 0.930 nan 8.290 nan 0.000 0.655 183 G N -0.703 107.828 108.800 -0.449 0.000 2.725 183 G HA2 0.411 4.371 3.960 0.001 0.000 0.220 183 G HA3 0.411 4.371 3.960 0.001 0.000 0.220 183 G C -0.443 173.909 174.900 -0.913 0.000 1.357 183 G CA 0.274 45.093 45.100 -0.468 0.000 0.866 183 G HN 1.902 nan 8.290 nan 0.000 0.548 184 F N -0.304 119.646 119.950 -0.001 0.000 2.613 184 F HA 0.693 5.221 4.527 0.001 0.000 0.310 184 F C 0.044 175.843 175.800 -0.001 0.000 1.085 184 F CA -0.644 57.351 58.000 -0.009 0.000 0.945 184 F CB 2.513 41.503 39.000 -0.016 0.000 1.298 184 F HN 0.683 nan 8.300 nan 0.000 0.455 185 E N 2.693 122.987 120.200 0.158 0.000 2.199 185 E HA 0.692 5.043 4.350 0.001 0.000 0.265 185 E C -1.851 174.782 176.600 0.054 0.000 0.882 185 E CA -0.547 55.909 56.400 0.093 0.000 0.759 185 E CB 1.484 31.211 29.700 0.045 0.000 1.148 185 E HN 0.611 nan 8.360 nan 0.000 0.412 186 L N 3.635 124.873 121.223 0.026 0.000 2.385 186 L HA 0.452 4.792 4.340 0.001 0.000 0.273 186 L C -1.006 175.738 176.870 -0.211 0.000 0.990 186 L CA -1.084 53.663 54.840 -0.154 0.000 0.821 186 L CB 1.974 43.896 42.059 -0.228 0.000 1.279 186 L HN 0.446 nan 8.230 nan 0.000 0.412 187 D N 3.323 123.543 120.400 -0.301 0.000 2.373 187 D HA 0.408 5.049 4.640 0.001 0.000 0.227 187 D C -0.660 175.456 176.300 -0.308 0.000 1.091 187 D CA 0.081 53.972 54.000 -0.180 0.000 0.840 187 D CB 1.193 41.934 40.800 -0.097 0.000 1.060 187 D HN 0.055 nan 8.370 nan 0.000 0.502 188 F N 0.606 120.559 119.950 0.004 0.000 2.397 188 F HA 0.525 5.053 4.527 0.001 0.000 0.331 188 F C 1.444 177.251 175.800 0.012 0.000 1.090 188 F CA -0.510 57.492 58.000 0.004 0.000 1.065 188 F CB 1.555 40.555 39.000 -0.000 0.000 1.184 188 F HN 0.224 nan 8.300 nan 0.000 0.499 189 G N -0.033 108.895 108.800 0.212 0.000 2.695 189 G HA2 0.636 4.597 3.960 0.001 0.000 0.213 189 G HA3 0.636 4.597 3.960 0.001 0.000 0.213 189 G C -0.027 174.963 174.900 0.151 0.000 1.406 189 G CA -0.304 44.880 45.100 0.140 0.000 1.049 189 G HN 1.187 nan 8.290 nan 0.000 0.573 190 G N -2.540 106.340 108.800 0.134 0.000 2.549 190 G HA2 0.364 4.325 3.960 0.001 0.000 0.404 190 G HA3 0.364 4.325 3.960 0.001 0.000 0.404 190 G C 1.051 175.943 174.900 -0.013 0.000 1.292 190 G CA 0.608 45.769 45.100 0.100 0.000 0.935 190 G HN 1.704 nan 8.290 nan 0.000 0.512 191 A N -0.299 122.450 122.820 -0.118 0.000 1.917 191 A HA 0.177 4.498 4.320 0.001 0.000 0.219 191 A C 1.322 178.883 177.584 -0.040 0.000 1.182 191 A CA 2.468 54.443 52.037 -0.103 0.000 0.633 191 A CB -0.544 18.376 19.000 -0.134 0.000 0.819 191 A HN 1.532 nan 8.150 nan 0.000 0.448 192 E N 0.336 120.523 120.200 -0.022 0.000 2.346 192 E HA 0.474 4.824 4.350 0.001 0.000 0.239 192 E C -2.931 173.683 176.600 0.023 0.000 0.943 192 E CA -2.420 53.979 56.400 -0.002 0.000 0.751 192 E CB 0.547 30.242 29.700 -0.008 0.000 1.241 192 E HN 0.133 nan 8.360 nan 0.000 0.423 193 P HA -0.005 nan 4.420 nan 0.000 0.267 193 P C -0.355 176.989 177.300 0.074 0.000 1.200 193 P CA 0.364 63.507 63.100 0.072 0.000 0.772 193 P CB 0.415 32.150 31.700 0.057 0.000 0.855 194 M N -1.036 118.637 119.600 0.122 0.000 2.578 194 M HA 0.565 5.045 4.480 0.001 0.000 0.276 194 M C -1.418 174.995 176.300 0.187 0.000 1.245 194 M CA -0.583 54.786 55.300 0.115 0.000 0.871 194 M CB 2.107 34.752 32.600 0.075 0.000 1.722 194 M HN -0.058 nan 8.290 nan 0.000 0.473 195 T N 2.794 117.432 114.554 0.141 0.000 2.797 195 T HA 0.765 5.115 4.350 0.001 0.000 0.279 195 T C -0.721 174.076 174.700 0.162 0.000 0.991 195 T CA -0.556 61.635 62.100 0.152 0.000 0.979 195 T CB 1.129 70.043 68.868 0.078 0.000 0.943 195 T HN 0.527 nan 8.240 nan 0.000 0.444 196 L N 2.488 123.851 121.223 0.233 0.000 2.370 196 L HA 0.661 5.001 4.340 0.001 0.000 0.266 196 L C 0.252 177.223 176.870 0.167 0.000 1.002 196 L CA -0.987 53.964 54.840 0.184 0.000 0.818 196 L CB 2.319 44.501 42.059 0.206 0.000 1.325 196 L HN 0.686 nan 8.230 nan 0.000 0.418 197 S N 0.253 116.025 115.700 0.120 0.000 2.593 197 S HA 0.834 5.305 4.470 0.001 0.000 0.297 197 S C -0.427 174.250 174.600 0.128 0.000 1.112 197 S CA -0.731 57.541 58.200 0.120 0.000 1.043 197 S CB 1.777 65.024 63.200 0.079 0.000 1.054 197 S HN 0.821 nan 8.310 nan 0.000 0.516 198 C N 0.717 120.121 119.300 0.173 0.000 3.291 198 C HA 0.714 5.174 4.460 0.001 0.000 0.316 198 C C 1.041 176.170 174.990 0.231 0.000 1.391 198 C CA -0.920 58.199 59.018 0.169 0.000 1.394 198 C CB 1.146 28.973 27.740 0.144 0.000 1.744 198 C HN 1.149 nan 8.230 nan 0.000 0.461 199 R N 0.158 120.767 120.500 0.181 0.000 2.128 199 R HA 0.424 4.765 4.340 0.001 0.000 0.211 199 R C -0.211 176.266 176.300 0.296 0.000 1.067 199 R CA 0.985 57.192 56.100 0.178 0.000 1.010 199 R CB 0.232 30.599 30.300 0.111 0.000 0.922 199 R HN 0.710 nan 8.270 nan 0.000 0.457 200 V N 1.815 121.854 119.914 0.207 0.000 2.588 200 V HA 0.376 4.496 4.120 0.001 0.000 0.304 200 V C -1.324 174.713 176.094 -0.094 0.000 1.042 200 V CA -0.949 61.418 62.300 0.112 0.000 0.877 200 V CB 1.822 33.618 31.823 -0.044 0.000 0.996 200 V HN 0.093 nan 8.190 nan 0.000 0.425 201 L N 6.288 127.292 121.223 -0.365 0.000 2.376 201 L HA 0.680 5.020 4.340 0.001 0.000 0.275 201 L C -1.078 175.580 176.870 -0.354 0.000 0.987 201 L CA -0.110 54.402 54.840 -0.546 0.000 0.828 201 L CB 1.557 42.883 42.059 -1.223 0.000 1.249 201 L HN 0.434 nan 8.230 nan 0.000 0.409 202 I N 4.528 124.956 120.570 -0.236 0.000 2.355 202 I HA 0.327 4.497 4.170 0.001 0.000 0.288 202 I C -0.180 175.839 176.117 -0.163 0.000 0.999 202 I CA -0.495 60.697 61.300 -0.180 0.000 1.163 202 I CB 1.153 39.067 38.000 -0.142 0.000 1.316 202 I HN 0.633 nan 8.210 nan 0.000 0.454 203 N N 5.933 124.531 118.700 -0.169 0.000 2.521 203 N HA 0.392 5.133 4.740 0.001 0.000 0.236 203 N C -0.115 175.325 175.510 -0.116 0.000 1.067 203 N CA -0.198 52.773 53.050 -0.132 0.000 0.939 203 N CB 0.984 39.391 38.487 -0.133 0.000 1.201 203 N HN 0.641 nan 8.380 nan 0.000 0.511 204 A N 2.792 125.566 122.820 -0.077 0.000 2.911 204 A HA 0.542 4.862 4.320 0.001 0.000 0.304 204 A C 1.000 178.576 177.584 -0.013 0.000 1.144 204 A CA -0.279 51.720 52.037 -0.064 0.000 0.988 204 A CB -0.301 18.657 19.000 -0.070 0.000 1.141 204 A HN 0.628 nan 8.150 nan 0.000 0.552 205 A N -0.696 122.134 122.820 0.017 0.000 2.259 205 A HA 0.473 4.794 4.320 0.001 0.000 0.208 205 A C 1.672 179.319 177.584 0.105 0.000 1.201 205 A CA 1.120 53.199 52.037 0.070 0.000 0.824 205 A CB -0.903 18.150 19.000 0.089 0.000 0.838 205 A HN 2.041 nan 8.150 nan 0.000 0.485 206 G N 0.137 108.978 108.800 0.067 0.000 2.561 206 G HA2 -0.378 3.583 3.960 0.001 0.000 0.289 206 G HA3 -0.378 3.583 3.960 0.001 0.000 0.289 206 G C 0.996 175.924 174.900 0.046 0.000 1.169 206 G CA 0.363 45.499 45.100 0.060 0.000 0.980 206 G HN 0.598 nan 8.290 nan 0.000 0.550 207 L N 0.792 122.009 121.223 -0.010 0.000 2.189 207 L HA -0.093 4.248 4.340 0.001 0.000 0.214 207 L C 2.169 178.863 176.870 -0.294 0.000 1.097 207 L CA 1.800 56.538 54.840 -0.171 0.000 0.764 207 L CB -0.447 41.430 42.059 -0.303 0.000 0.900 207 L HN 0.568 nan 8.230 nan 0.000 0.436 208 H N -1.286 117.822 119.070 0.064 0.000 2.542 208 H HA 0.293 4.850 4.556 0.001 0.000 0.283 208 H C 1.936 177.302 175.328 0.065 0.000 1.059 208 H CA 0.565 56.643 56.048 0.050 0.000 1.162 208 H CB 0.484 30.270 29.762 0.040 0.000 1.539 208 H HN 0.247 nan 8.280 nan 0.000 0.543 209 A N 2.257 125.179 122.820 0.169 0.000 1.902 209 A HA -0.068 4.253 4.320 0.001 0.000 0.217 209 A C -0.249 177.503 177.584 0.280 0.000 1.181 209 A CA 1.059 53.224 52.037 0.214 0.000 0.623 209 A CB -1.027 18.110 19.000 0.229 0.000 0.818 209 A HN 0.258 nan 8.150 nan 0.000 0.443 210 P HA -0.041 nan 4.420 nan 0.000 0.215 210 P C 1.785 179.090 177.300 0.009 0.000 1.157 210 P CA 1.617 64.700 63.100 -0.029 0.000 0.859 210 P CB -0.395 31.169 31.700 -0.226 0.000 0.786 211 G N 0.194 109.012 108.800 0.029 0.000 2.442 211 G HA2 -0.261 3.700 3.960 0.001 0.000 0.219 211 G HA3 -0.261 3.700 3.960 0.001 0.000 0.219 211 G C 1.469 176.396 174.900 0.045 0.000 1.141 211 G CA 0.638 45.760 45.100 0.037 0.000 0.763 211 G HN 0.217 nan 8.290 nan 0.000 0.554 212 L N 1.255 122.522 121.223 0.073 0.000 2.056 212 L HA 0.250 4.591 4.340 0.001 0.000 0.207 212 L C 3.045 179.933 176.870 0.030 0.000 1.078 212 L CA 1.978 56.843 54.840 0.041 0.000 0.749 212 L CB -0.746 41.342 42.059 0.048 0.000 0.901 212 L HN 0.221 nan 8.230 nan 0.000 0.433 213 A N -0.364 122.501 122.820 0.075 0.000 1.940 213 A HA -0.243 4.078 4.320 0.001 0.000 0.219 213 A C 2.426 180.028 177.584 0.031 0.000 1.176 213 A CA 1.862 53.943 52.037 0.072 0.000 0.631 213 A CB -0.596 18.517 19.000 0.190 0.000 0.814 213 A HN 0.507 nan 8.150 nan 0.000 0.446 214 R N -0.904 119.607 120.500 0.019 0.000 2.189 214 R HA -0.006 4.335 4.340 0.001 0.000 0.223 214 R C 1.741 178.038 176.300 -0.004 0.000 1.092 214 R CA 1.009 57.109 56.100 -0.000 0.000 0.989 214 R CB -0.143 30.149 30.300 -0.013 0.000 0.876 214 R HN 0.461 nan 8.270 nan 0.000 0.457 215 R N 0.154 120.650 120.500 -0.007 0.000 2.310 215 R HA 0.129 4.469 4.340 0.001 0.000 0.202 215 R C -0.213 176.071 176.300 -0.025 0.000 0.933 215 R CA 0.211 56.299 56.100 -0.019 0.000 1.054 215 R CB 0.458 30.741 30.300 -0.029 0.000 0.985 215 R HN 0.003 nan 8.270 nan 0.000 0.489 216 I N 1.764 122.326 120.570 -0.014 0.000 2.330 216 I HA 0.126 4.297 4.170 0.001 0.000 0.286 216 I C 0.304 176.427 176.117 0.010 0.000 1.025 216 I CA -1.096 60.201 61.300 -0.005 0.000 1.197 216 I CB 0.899 38.899 38.000 -0.001 0.000 1.358 216 I HN 0.065 nan 8.210 nan 0.000 0.467 217 E N 4.433 124.638 120.200 0.008 0.000 2.415 217 E HA 0.317 4.668 4.350 0.001 0.000 0.263 217 E C 1.133 177.743 176.600 0.016 0.000 0.995 217 E CA 0.921 57.325 56.400 0.007 0.000 0.915 217 E CB 0.536 30.237 29.700 0.001 0.000 0.951 217 E HN 0.894 nan 8.360 nan 0.000 0.449 218 G N 4.256 113.063 108.800 0.011 0.000 2.238 218 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 218 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 218 G C 0.283 175.192 174.900 0.014 0.000 0.996 218 G CA -0.032 45.074 45.100 0.010 0.000 0.632 218 G HN 0.566 nan 8.290 nan 0.000 0.503 219 I N 3.272 123.850 120.570 0.013 0.000 2.436 219 I HA 0.239 4.410 4.170 0.001 0.000 0.289 219 I C -1.842 174.283 176.117 0.013 0.000 1.083 219 I CA -1.756 59.540 61.300 -0.006 0.000 1.372 219 I CB 0.898 38.888 38.000 -0.017 0.000 1.408 219 I HN -0.094 nan 8.210 nan 0.000 0.516 220 P HA 0.049 nan 4.420 nan 0.000 0.260 220 P C 0.374 177.696 177.300 0.036 0.000 1.185 220 P CA 0.108 63.232 63.100 0.040 0.000 0.763 220 P CB 0.414 32.153 31.700 0.066 0.000 0.776 221 R N 2.130 122.642 120.500 0.021 0.000 2.120 221 R HA -0.124 4.217 4.340 0.001 0.000 0.234 221 R C 0.933 177.237 176.300 0.008 0.000 1.123 221 R CA 1.288 57.393 56.100 0.009 0.000 0.975 221 R CB -0.260 30.041 30.300 0.001 0.000 0.866 221 R HN 0.487 nan 8.270 nan 0.000 0.446 222 D N -0.121 120.290 120.400 0.019 0.000 2.310 222 D HA -0.101 4.540 4.640 0.001 0.000 0.212 222 D C 1.839 178.157 176.300 0.030 0.000 0.965 222 D CA 1.304 55.315 54.000 0.019 0.000 0.879 222 D CB -0.061 40.753 40.800 0.023 0.000 0.921 222 D HN 0.205 nan 8.370 nan 0.000 0.510 223 S N -0.226 115.505 115.700 0.053 0.000 2.489 223 S HA -0.019 4.452 4.470 0.001 0.000 0.228 223 S C 0.913 175.554 174.600 0.069 0.000 0.995 223 S CA -0.063 58.194 58.200 0.095 0.000 0.934 223 S CB -0.224 63.072 63.200 0.160 0.000 0.771 223 S HN 0.128 nan 8.310 nan 0.000 0.522 224 I N 3.949 124.515 120.570 -0.006 0.000 2.315 224 I HA 0.384 4.554 4.170 0.001 0.000 0.291 224 I C -2.156 173.828 176.117 -0.222 0.000 1.006 224 I CA -2.575 58.638 61.300 -0.145 0.000 1.265 224 I CB 1.246 39.187 38.000 -0.098 0.000 1.387 224 I HN 0.119 nan 8.210 nan 0.000 0.475 225 P HA 0.312 nan 4.420 nan 0.000 0.276 225 P C -2.654 174.501 177.300 -0.243 0.000 1.252 225 P CA -1.560 61.398 63.100 -0.237 0.000 0.802 225 P CB -0.184 31.382 31.700 -0.223 0.000 1.035 226 P HA 0.129 nan 4.420 nan 0.000 0.270 226 P C -0.442 176.626 177.300 -0.388 0.000 1.223 226 P CA 0.193 63.092 63.100 -0.335 0.000 0.785 226 P CB 0.486 31.906 31.700 -0.467 0.000 0.923 227 E N 1.549 121.502 120.200 -0.412 0.000 2.102 227 E HA 0.266 4.617 4.350 0.001 0.000 0.263 227 E C -1.155 175.284 176.600 -0.268 0.000 0.894 227 E CA -0.532 55.722 56.400 -0.244 0.000 0.746 227 E CB 0.263 29.878 29.700 -0.142 0.000 1.129 227 E HN 0.308 nan 8.360 nan 0.000 0.416 228 Y N 2.631 122.970 120.300 0.066 0.000 2.602 228 Y HA 0.520 5.071 4.550 0.001 0.000 0.330 228 Y C -0.049 175.891 175.900 0.066 0.000 1.114 228 Y CA -0.992 57.189 58.100 0.135 0.000 1.182 228 Y CB 1.408 40.063 38.460 0.325 0.000 1.305 228 Y HN 0.360 nan 8.280 nan 0.000 0.502 229 L N 1.846 123.216 121.223 0.245 0.000 2.409 229 L HA 0.492 4.833 4.340 0.001 0.000 0.272 229 L C -1.327 175.463 176.870 -0.133 0.000 0.980 229 L CA -0.570 54.281 54.840 0.019 0.000 0.826 229 L CB 1.880 43.931 42.059 -0.014 0.000 1.268 229 L HN 0.662 nan 8.230 nan 0.000 0.407 230 C N 4.600 123.685 119.300 -0.359 0.000 2.386 230 C HA 0.332 4.792 4.460 0.001 0.000 0.318 230 C C 0.260 175.020 174.990 -0.383 0.000 1.128 230 C CA -0.843 57.766 59.018 -0.681 0.000 1.438 230 C CB 0.438 27.401 27.740 -1.295 0.000 1.987 230 C HN 0.857 nan 8.230 nan 0.000 0.426 231 K N 3.374 123.613 120.400 -0.268 0.000 2.202 231 K HA 0.599 4.919 4.320 0.001 0.000 0.264 231 K C 0.202 176.709 176.600 -0.154 0.000 1.010 231 K CA 0.116 56.306 56.287 -0.160 0.000 0.940 231 K CB 0.814 33.242 32.500 -0.120 0.000 0.983 231 K HN 0.865 nan 8.250 nan 0.000 0.475 232 G N 1.055 109.790 108.800 -0.108 0.000 2.687 232 G HA2 0.374 4.334 3.960 0.001 0.000 0.301 232 G HA3 0.374 4.334 3.960 0.001 0.000 0.301 232 G C -1.435 173.354 174.900 -0.186 0.000 1.416 232 G CA -0.573 44.428 45.100 -0.164 0.000 1.005 232 G HN 0.508 nan 8.290 nan 0.000 0.509 233 S N 0.229 115.810 115.700 -0.197 0.000 2.509 233 S HA 0.684 5.155 4.470 0.001 0.000 0.297 233 S C -1.221 173.131 174.600 -0.413 0.000 1.118 233 S CA -0.324 57.719 58.200 -0.261 0.000 1.074 233 S CB 0.995 64.094 63.200 -0.169 0.000 1.038 233 S HN 0.474 nan 8.310 nan 0.000 0.498 234 Y N 0.847 120.805 120.300 -0.571 0.000 2.468 234 Y HA 0.643 5.193 4.550 0.001 0.000 0.342 234 Y C -0.603 174.843 175.900 -0.756 0.000 1.021 234 Y CA -0.858 56.958 58.100 -0.474 0.000 1.079 234 Y CB 1.217 39.243 38.460 -0.723 0.000 1.226 234 Y HN 0.537 nan 8.280 nan 0.000 0.460 235 F N 0.198 120.228 119.950 0.134 0.000 2.563 235 F HA 0.594 5.121 4.527 0.001 0.000 0.316 235 F C 0.128 176.074 175.800 0.243 0.000 1.076 235 F CA -0.958 57.095 58.000 0.089 0.000 0.921 235 F CB 2.244 41.181 39.000 -0.105 0.000 1.209 235 F HN 0.400 nan 8.300 nan 0.000 0.462 236 T N 0.074 114.841 114.554 0.354 0.000 2.952 236 T HA 0.717 5.068 4.350 0.001 0.000 0.286 236 T C -1.267 173.633 174.700 0.333 0.000 1.024 236 T CA -0.792 61.487 62.100 0.297 0.000 1.029 236 T CB 1.840 70.826 68.868 0.196 0.000 1.094 236 T HN 0.483 nan 8.240 nan 0.000 0.515 237 L N 2.194 123.598 121.223 0.302 0.000 2.316 237 L HA 0.724 5.065 4.340 0.001 0.000 0.280 237 L C 0.254 177.243 176.870 0.198 0.000 1.006 237 L CA -0.554 54.473 54.840 0.312 0.000 0.836 237 L CB 0.478 42.797 42.059 0.433 0.000 1.221 237 L HN 1.055 nan 8.230 nan 0.000 0.418 238 A N 3.785 126.706 122.820 0.168 0.000 2.483 238 A HA 0.612 4.933 4.320 0.001 0.000 0.238 238 A C 0.999 178.650 177.584 0.111 0.000 1.070 238 A CA 0.684 52.793 52.037 0.119 0.000 0.770 238 A CB -0.539 18.522 19.000 0.102 0.000 1.008 238 A HN 1.723 nan 8.150 nan 0.000 0.497 239 G N 0.841 109.689 108.800 0.080 0.000 2.553 239 G HA2 -0.198 3.763 3.960 0.001 0.000 0.242 239 G HA3 -0.198 3.763 3.960 0.001 0.000 0.242 239 G C 0.260 175.196 174.900 0.059 0.000 1.277 239 G CA 0.245 45.385 45.100 0.067 0.000 0.910 239 G HN 1.238 nan 8.290 nan 0.000 0.576 240 R N 0.852 121.382 120.500 0.051 0.000 2.484 240 R HA 0.487 4.828 4.340 0.001 0.000 0.293 240 R C 0.908 177.215 176.300 0.011 0.000 1.023 240 R CA 0.394 56.509 56.100 0.025 0.000 1.037 240 R CB -0.168 30.144 30.300 0.019 0.000 0.951 240 R HN 1.391 nan 8.270 nan 0.000 0.418 241 A N 6.397 129.202 122.820 -0.025 0.000 2.425 241 A HA 0.241 4.562 4.320 0.001 0.000 0.249 241 A C -1.484 175.978 177.584 -0.204 0.000 1.084 241 A CA -1.279 50.708 52.037 -0.084 0.000 0.781 241 A CB 0.380 19.341 19.000 -0.064 0.000 1.019 241 A HN 0.779 nan 8.150 nan 0.000 0.490 242 P HA 0.082 nan 4.420 nan 0.000 0.231 242 P C -0.354 176.387 177.300 -0.932 0.000 1.168 242 P CA 0.903 63.506 63.100 -0.829 0.000 0.779 242 P CB 0.093 30.761 31.700 -1.719 0.000 0.844 243 F N -0.217 119.587 119.950 -0.243 0.000 2.588 243 F HA 0.308 4.835 4.527 0.001 0.000 0.314 243 F C 1.521 177.256 175.800 -0.108 0.000 1.069 243 F CA -0.751 57.152 58.000 -0.161 0.000 0.931 243 F CB 1.488 40.388 39.000 -0.165 0.000 1.260 243 F HN -0.325 nan 8.300 nan 0.000 0.465 244 S N -0.006 115.772 115.700 0.130 0.000 2.523 244 S HA 0.411 4.881 4.470 0.001 0.000 0.217 244 S C 0.392 175.015 174.600 0.039 0.000 0.996 244 S CA -0.263 57.968 58.200 0.052 0.000 0.921 244 S CB 0.094 63.312 63.200 0.030 0.000 0.829 244 S HN 0.624 nan 8.310 nan 0.000 0.495 245 R N 0.233 120.761 120.500 0.047 0.000 2.892 245 R HA 0.625 4.966 4.340 0.001 0.000 0.265 245 R C -0.794 175.491 176.300 -0.026 0.000 1.025 245 R CA -0.941 55.157 56.100 -0.004 0.000 0.982 245 R CB 1.103 31.384 30.300 -0.031 0.000 1.185 245 R HN 0.185 nan 8.270 nan 0.000 0.484 246 L N 2.009 123.213 121.223 -0.032 0.000 2.461 246 L HA 0.261 4.601 4.340 0.001 0.000 0.272 246 L C -0.074 176.751 176.870 -0.075 0.000 1.197 246 L CA -0.037 54.799 54.840 -0.008 0.000 0.836 246 L CB 0.248 42.349 42.059 0.070 0.000 1.105 246 L HN 0.315 nan 8.230 nan 0.000 0.477 247 I N 2.659 123.165 120.570 -0.107 0.000 2.447 247 I HA 0.338 4.509 4.170 0.001 0.000 0.287 247 I C -0.699 175.310 176.117 -0.179 0.000 1.023 247 I CA -0.346 60.772 61.300 -0.304 0.000 1.083 247 I CB 1.303 38.861 38.000 -0.736 0.000 1.245 247 I HN 0.477 nan 8.210 nan 0.000 0.434 248 Y N 6.685 126.730 120.300 -0.425 0.000 2.364 248 Y HA 0.407 4.958 4.550 0.001 0.000 0.340 248 Y C -2.057 173.635 175.900 -0.348 0.000 0.975 248 Y CA -2.279 55.607 58.100 -0.356 0.000 1.089 248 Y CB 2.499 40.731 38.460 -0.379 0.000 1.192 248 Y HN 0.378 nan 8.280 nan 0.000 0.454 249 P HA 0.038 nan 4.420 nan 0.000 0.274 249 P C -0.536 176.710 177.300 -0.090 0.000 1.256 249 P CA -0.353 62.641 63.100 -0.177 0.000 0.795 249 P CB 0.732 32.282 31.700 -0.249 0.000 1.038 250 V N -2.191 117.670 119.914 -0.088 0.000 2.963 250 V HA 0.097 4.218 4.120 0.001 0.000 0.306 250 V C -1.617 174.438 176.094 -0.064 0.000 1.077 250 V CA -0.940 61.299 62.300 -0.100 0.000 1.124 250 V CB -0.795 30.981 31.823 -0.079 0.000 0.987 250 V HN 0.396 nan 8.190 nan 0.000 0.487 251 P HA -0.143 nan 4.420 nan 0.000 0.214 251 P C 1.380 178.673 177.300 -0.011 0.000 1.163 251 P CA 1.599 64.608 63.100 -0.152 0.000 0.889 251 P CB -0.027 31.392 31.700 -0.469 0.000 0.790 252 Q N -1.916 117.875 119.800 -0.014 0.000 2.387 252 Q HA -0.044 4.297 4.340 0.001 0.000 0.211 252 Q C 0.257 176.293 176.000 0.060 0.000 0.952 252 Q CA -0.194 55.631 55.803 0.037 0.000 0.957 252 Q CB -0.854 27.907 28.738 0.037 0.000 1.002 252 Q HN 0.421 nan 8.270 nan 0.000 0.502 253 H N 0.739 119.803 119.070 -0.011 0.000 3.001 253 H HA 0.151 4.708 4.556 0.001 0.000 0.334 253 H C -0.423 174.911 175.328 0.010 0.000 1.034 253 H CA -0.161 55.891 56.048 0.006 0.000 1.420 253 H CB 0.561 30.333 29.762 0.017 0.000 1.405 253 H HN 0.223 nan 8.280 nan 0.000 0.593 254 A N 4.420 126.921 122.820 -0.533 0.000 2.454 254 A HA 0.501 4.821 4.320 0.001 0.000 0.260 254 A C 1.328 178.698 177.584 -0.356 0.000 1.106 254 A CA 0.502 52.329 52.037 -0.349 0.000 0.780 254 A CB -0.866 17.977 19.000 -0.262 0.000 1.044 254 A HN 1.402 nan 8.150 nan 0.000 0.498 255 G N 0.876 109.585 108.800 -0.152 0.000 2.509 255 G HA2 -0.015 3.946 3.960 0.001 0.000 0.259 255 G HA3 -0.015 3.946 3.960 0.001 0.000 0.259 255 G C -0.024 174.852 174.900 -0.040 0.000 1.169 255 G CA 0.171 45.222 45.100 -0.081 0.000 0.953 255 G HN 2.060 nan 8.290 nan 0.000 0.563 256 L N 2.420 123.629 121.223 -0.023 0.000 2.319 256 L HA 0.664 5.004 4.340 0.001 0.000 0.280 256 L C 0.981 177.880 176.870 0.049 0.000 1.099 256 L CA 0.787 55.608 54.840 -0.031 0.000 0.828 256 L CB 0.715 42.722 42.059 -0.086 0.000 1.150 256 L HN 1.399 nan 8.230 nan 0.000 0.442 257 G N 5.239 114.053 108.800 0.023 0.000 2.335 257 G HA2 0.539 4.500 3.960 0.001 0.000 0.314 257 G HA3 0.539 4.500 3.960 0.001 0.000 0.314 257 G C -1.153 173.652 174.900 -0.158 0.000 1.129 257 G CA -0.449 44.689 45.100 0.063 0.000 0.912 257 G HN 0.534 nan 8.290 nan 0.000 0.443 258 V N 4.018 123.860 119.914 -0.121 0.000 2.350 258 V HA 0.245 4.365 4.120 0.001 0.000 0.276 258 V C 0.144 176.265 176.094 0.046 0.000 1.028 258 V CA -0.741 61.429 62.300 -0.216 0.000 0.860 258 V CB 0.344 32.003 31.823 -0.274 0.000 0.990 258 V HN 0.773 nan 8.190 nan 0.000 0.453 259 H N 4.288 123.249 119.070 -0.182 0.000 2.629 259 H HA 0.470 5.027 4.556 0.001 0.000 0.357 259 H C -0.209 175.080 175.328 -0.066 0.000 1.121 259 H CA -0.638 55.202 56.048 -0.346 0.000 1.406 259 H CB 1.487 30.824 29.762 -0.708 0.000 1.456 259 H HN 0.476 nan 8.280 nan 0.000 0.579 260 L N 3.468 124.706 121.223 0.026 0.000 2.294 260 L HA 0.301 4.641 4.340 0.001 0.000 0.283 260 L C -0.168 176.642 176.870 -0.099 0.000 1.015 260 L CA -0.312 54.461 54.840 -0.111 0.000 0.831 260 L CB 0.675 42.733 42.059 -0.003 0.000 1.217 260 L HN 0.764 nan 8.230 nan 0.000 0.420 261 T N 2.126 116.627 114.554 -0.088 0.000 2.940 261 T HA 0.697 5.048 4.350 0.001 0.000 0.288 261 T C -0.463 174.214 174.700 -0.039 0.000 1.045 261 T CA -0.884 61.217 62.100 0.000 0.000 1.018 261 T CB 1.764 70.690 68.868 0.096 0.000 1.151 261 T HN 0.434 nan 8.240 nan 0.000 0.529 262 L N 1.503 122.722 121.223 -0.007 0.000 2.354 262 L HA 0.584 4.924 4.340 0.001 0.000 0.269 262 L C -0.431 176.435 176.870 -0.005 0.000 1.005 262 L CA -1.123 53.708 54.840 -0.015 0.000 0.819 262 L CB 2.020 44.074 42.059 -0.009 0.000 1.311 262 L HN 0.905 nan 8.230 nan 0.000 0.423 263 D N 0.958 121.352 120.400 -0.010 0.000 2.478 263 D HA 0.256 4.896 4.640 0.001 0.000 0.263 263 D C 0.763 177.055 176.300 -0.013 0.000 1.153 263 D CA -0.585 53.406 54.000 -0.014 0.000 1.038 263 D CB 0.917 41.702 40.800 -0.024 0.000 1.120 263 D HN 0.348 nan 8.370 nan 0.000 0.564 264 L N -0.402 120.812 121.223 -0.015 0.000 2.275 264 L HA 0.095 4.436 4.340 0.001 0.000 0.215 264 L C 2.256 179.117 176.870 -0.015 0.000 1.119 264 L CA 1.268 56.100 54.840 -0.013 0.000 0.790 264 L CB -0.362 41.692 42.059 -0.010 0.000 0.919 264 L HN 0.694 nan 8.230 nan 0.000 0.443 265 G N -1.217 107.574 108.800 -0.016 0.000 2.848 265 G HA2 0.192 4.153 3.960 0.001 0.000 0.208 265 G HA3 0.192 4.153 3.960 0.001 0.000 0.208 265 G C 1.278 176.172 174.900 -0.010 0.000 1.152 265 G CA 0.511 45.603 45.100 -0.013 0.000 0.789 265 G HN 0.494 nan 8.290 nan 0.000 0.531 266 G N -1.285 107.509 108.800 -0.010 0.000 2.157 266 G HA2 -0.242 3.719 3.960 0.001 0.000 0.248 266 G HA3 -0.242 3.719 3.960 0.001 0.000 0.248 266 G C 0.303 175.198 174.900 -0.008 0.000 0.979 266 G CA 0.014 45.108 45.100 -0.010 0.000 0.650 266 G HN 0.465 nan 8.290 nan 0.000 0.529 267 Q N 0.339 120.137 119.800 -0.004 0.000 2.259 267 Q HA 0.680 5.020 4.340 0.001 0.000 0.249 267 Q C 0.522 176.518 176.000 -0.007 0.000 0.914 267 Q CA 0.461 56.268 55.803 0.006 0.000 0.904 267 Q CB 1.576 30.326 28.738 0.020 0.000 1.213 267 Q HN 0.821 nan 8.270 nan 0.000 0.428 268 A N 2.892 125.703 122.820 -0.015 0.000 2.316 268 A HA 0.581 4.901 4.320 0.001 0.000 0.284 268 A C -0.083 177.449 177.584 -0.088 0.000 1.115 268 A CA -0.424 51.556 52.037 -0.095 0.000 0.812 268 A CB 0.542 19.448 19.000 -0.156 0.000 1.064 268 A HN 0.732 nan 8.150 nan 0.000 0.489 269 K N 0.487 120.779 120.400 -0.180 0.000 2.512 269 K HA 0.752 5.073 4.320 0.001 0.000 0.263 269 K C -1.857 174.627 176.600 -0.193 0.000 0.966 269 K CA -0.621 55.641 56.287 -0.040 0.000 0.851 269 K CB 1.558 34.131 32.500 0.122 0.000 1.395 269 K HN 0.365 nan 8.250 nan 0.000 0.440 270 F N 0.075 120.238 119.950 0.355 0.000 2.520 270 F HA 0.683 5.210 4.527 0.001 0.000 0.322 270 F C 0.671 176.738 175.800 0.446 0.000 1.103 270 F CA 0.430 58.663 58.000 0.387 0.000 0.926 270 F CB 2.482 41.760 39.000 0.464 0.000 1.154 270 F HN 1.007 nan 8.300 nan 0.000 0.453 271 G N 2.889 111.893 108.800 0.339 0.000 2.343 271 G HA2 0.115 4.076 3.960 0.001 0.000 0.562 271 G HA3 0.115 4.076 3.960 0.001 0.000 0.562 271 G C -3.420 171.278 174.900 -0.337 0.000 1.269 271 G CA -1.220 43.861 45.100 -0.032 0.000 1.011 271 G HN 0.412 nan 8.290 nan 0.000 0.498 272 P HA 0.408 nan 4.420 nan 0.000 0.285 272 P C -0.742 176.330 177.300 -0.381 0.000 1.269 272 P CA -0.173 62.471 63.100 -0.759 0.000 0.844 272 P CB 1.483 32.677 31.700 -0.844 0.000 1.094 273 D N 0.059 120.370 120.400 -0.149 0.000 2.469 273 D HA 0.309 4.949 4.640 0.001 0.000 0.278 273 D C -0.421 175.807 176.300 -0.120 0.000 1.231 273 D CA -0.172 53.774 54.000 -0.089 0.000 1.075 273 D CB -0.591 40.303 40.800 0.157 0.000 1.121 273 D HN 0.375 nan 8.370 nan 0.000 0.571 274 T N -4.040 110.471 114.554 -0.072 0.000 2.879 274 T HA 0.598 4.949 4.350 0.001 0.000 0.290 274 T C -0.818 173.849 174.700 -0.054 0.000 0.993 274 T CA -0.941 61.093 62.100 -0.111 0.000 0.975 274 T CB 1.325 70.147 68.868 -0.076 0.000 0.981 274 T HN 0.578 nan 8.240 nan 0.000 0.439 275 E N 2.849 122.969 120.200 -0.133 0.000 2.334 275 E HA 0.294 4.644 4.350 0.001 0.000 0.280 275 E C -1.594 174.963 176.600 -0.072 0.000 0.899 275 E CA -0.698 55.691 56.400 -0.019 0.000 0.813 275 E CB 1.088 30.787 29.700 -0.001 0.000 1.318 275 E HN 0.711 nan 8.360 nan 0.000 0.399 276 W N 6.029 127.311 121.300 -0.030 0.000 2.287 276 W HA 0.397 5.057 4.660 0.001 0.000 0.313 276 W C 0.447 176.958 176.519 -0.013 0.000 1.267 276 W CA -0.266 57.062 57.345 -0.028 0.000 1.201 276 W CB 0.446 29.874 29.460 -0.053 0.000 1.196 276 W HN 0.400 nan 8.180 nan 0.000 0.536 277 I N -0.184 120.486 120.570 0.167 0.000 3.145 277 I HA 0.822 4.993 4.170 0.001 0.000 0.313 277 I C 0.498 176.673 176.117 0.096 0.000 1.122 277 I CA -1.230 60.125 61.300 0.092 0.000 0.987 277 I CB 1.913 39.918 38.000 0.009 0.000 1.236 277 I HN 0.407 nan 8.210 nan 0.000 0.453 278 A N 1.300 124.157 122.820 0.061 0.000 2.044 278 A HA 0.323 4.644 4.320 0.001 0.000 0.213 278 A C 1.056 178.658 177.584 0.030 0.000 1.169 278 A CA 1.286 53.357 52.037 0.056 0.000 0.724 278 A CB -0.362 18.666 19.000 0.047 0.000 0.840 278 A HN 0.916 nan 8.150 nan 0.000 0.463 279 T N -3.112 111.446 114.554 0.006 0.000 2.883 279 T HA 0.480 4.831 4.350 0.001 0.000 0.296 279 T C -0.839 173.826 174.700 -0.058 0.000 1.117 279 T CA -0.600 61.496 62.100 -0.006 0.000 1.006 279 T CB 1.544 70.415 68.868 0.005 0.000 1.191 279 T HN 0.135 nan 8.240 nan 0.000 0.508 280 E N 1.163 121.329 120.200 -0.056 0.000 1.814 280 E HA 0.188 4.539 4.350 0.001 0.000 0.264 280 E C -1.099 175.362 176.600 -0.232 0.000 1.179 280 E CA -0.293 56.007 56.400 -0.166 0.000 0.972 280 E CB -0.035 29.659 29.700 -0.011 0.000 1.077 280 E HN 0.519 nan 8.360 nan 0.000 0.417 281 D N 3.574 123.779 120.400 -0.326 0.000 2.549 281 D HA 0.081 4.722 4.640 0.001 0.000 0.251 281 D C -0.682 175.435 176.300 -0.305 0.000 1.153 281 D CA -0.585 53.291 54.000 -0.207 0.000 0.861 281 D CB 0.572 41.321 40.800 -0.084 0.000 1.207 281 D HN 0.371 nan 8.370 nan 0.000 0.543 282 Y N 1.251 121.572 120.300 0.035 0.000 2.466 282 Y HA 0.145 4.695 4.550 0.001 0.000 0.272 282 Y C 1.086 177.004 175.900 0.031 0.000 1.169 282 Y CA -0.158 57.965 58.100 0.038 0.000 1.285 282 Y CB 0.241 38.730 38.460 0.048 0.000 1.078 282 Y HN 0.213 nan 8.280 nan 0.000 0.523 283 T N 2.731 117.356 114.554 0.118 0.000 2.866 283 T HA 0.009 4.360 4.350 0.001 0.000 0.293 283 T C -0.128 174.608 174.700 0.060 0.000 1.005 283 T CA -0.044 62.106 62.100 0.084 0.000 1.162 283 T CB 0.283 69.184 68.868 0.056 0.000 0.968 283 T HN 0.040 nan 8.240 nan 0.000 0.530 284 L N 3.949 125.203 121.223 0.052 0.000 2.319 284 L HA 0.336 4.677 4.340 0.001 0.000 0.280 284 L C 0.012 176.907 176.870 0.042 0.000 1.099 284 L CA -0.232 54.617 54.840 0.014 0.000 0.828 284 L CB 0.739 42.781 42.059 -0.028 0.000 1.150 284 L HN 0.491 nan 8.230 nan 0.000 0.442 285 D N 6.711 127.146 120.400 0.059 0.000 2.412 285 D HA 0.348 4.989 4.640 0.001 0.000 0.224 285 D C -1.951 174.454 176.300 0.175 0.000 1.093 285 D CA -2.205 51.851 54.000 0.092 0.000 0.850 285 D CB 1.784 42.628 40.800 0.074 0.000 1.046 285 D HN 0.342 nan 8.370 nan 0.000 0.507 286 P HA -0.057 nan 4.420 nan 0.000 0.221 286 P C 1.104 178.449 177.300 0.075 0.000 1.145 286 P CA 0.739 63.982 63.100 0.239 0.000 0.795 286 P CB 0.272 32.058 31.700 0.144 0.000 0.775 287 R N -0.350 120.181 120.500 0.051 0.000 2.193 287 R HA -0.038 4.303 4.340 0.001 0.000 0.229 287 R C 2.176 178.459 176.300 -0.028 0.000 1.110 287 R CA 0.855 56.954 56.100 -0.001 0.000 0.988 287 R CB -0.375 29.936 30.300 0.019 0.000 0.871 287 R HN 0.257 nan 8.270 nan 0.000 0.458 288 R N 0.151 120.667 120.500 0.027 0.000 2.237 288 R HA 0.001 4.341 4.340 0.001 0.000 0.219 288 R C 1.987 178.141 176.300 -0.242 0.000 1.080 288 R CA 0.874 56.994 56.100 0.034 0.000 0.995 288 R CB -0.079 30.329 30.300 0.181 0.000 0.875 288 R HN 0.179 nan 8.270 nan 0.000 0.462 289 A N 1.299 123.664 122.820 -0.758 0.000 2.066 289 A HA -0.134 4.187 4.320 0.001 0.000 0.218 289 A C 1.212 178.577 177.584 -0.365 0.000 1.157 289 A CA 1.215 52.476 52.037 -1.294 0.000 0.670 289 A CB -0.105 17.822 19.000 -1.790 0.000 0.804 289 A HN 0.112 nan 8.150 nan 0.000 0.453 290 D N 0.099 120.423 120.400 -0.126 0.000 2.123 290 D HA -0.155 4.485 4.640 0.001 0.000 0.196 290 D C 2.097 178.488 176.300 0.152 0.000 0.992 290 D CA 2.014 56.044 54.000 0.050 0.000 0.833 290 D CB -0.534 40.261 40.800 -0.009 0.000 0.954 290 D HN 0.484 nan 8.370 nan 0.000 0.455 291 V N -1.859 118.140 119.914 0.142 0.000 3.217 291 V HA -0.071 4.050 4.120 0.001 0.000 0.264 291 V C 1.938 178.156 176.094 0.206 0.000 1.135 291 V CA 0.766 63.162 62.300 0.160 0.000 1.142 291 V CB -0.925 30.977 31.823 0.132 0.000 0.754 291 V HN -0.112 nan 8.190 nan 0.000 0.484 292 F N 0.568 120.457 119.950 -0.102 0.000 2.186 292 F HA 0.052 4.580 4.527 0.002 0.000 0.299 292 F C 2.287 177.934 175.800 -0.256 0.000 1.090 292 F CA 1.168 59.046 58.000 -0.204 0.000 1.307 292 F CB -1.043 37.741 39.000 -0.359 0.000 1.019 292 F HN 0.164 nan 8.300 nan 0.000 0.489 293 Y N -0.158 120.131 120.300 -0.019 0.000 2.097 293 Y HA -0.264 4.286 4.550 0.001 0.000 0.282 293 Y C 2.598 178.414 175.900 -0.138 0.000 1.152 293 Y CA 1.602 59.623 58.100 -0.131 0.000 1.136 293 Y CB -1.110 37.263 38.460 -0.144 0.000 0.975 293 Y HN 0.010 nan 8.280 nan 0.000 0.498 294 A N -0.153 122.707 122.820 0.066 0.000 1.933 294 A HA -0.118 4.202 4.320 0.001 0.000 0.218 294 A C 2.389 179.959 177.584 -0.023 0.000 1.175 294 A CA 1.709 53.750 52.037 0.006 0.000 0.628 294 A CB -1.208 17.803 19.000 0.017 0.000 0.814 294 A HN 0.434 nan 8.150 nan 0.000 0.444 295 A N -0.604 122.198 122.820 -0.029 0.000 1.873 295 A HA 0.028 4.348 4.320 0.001 0.000 0.215 295 A C 2.212 179.706 177.584 -0.151 0.000 1.186 295 A CA 1.717 53.743 52.037 -0.018 0.000 0.616 295 A CB -0.883 18.083 19.000 -0.057 0.000 0.823 295 A HN 0.371 nan 8.150 nan 0.000 0.442 296 V N 0.066 119.824 119.914 -0.260 0.000 2.427 296 V HA -0.220 3.901 4.120 0.001 0.000 0.248 296 V C 2.483 178.218 176.094 -0.599 0.000 1.051 296 V CA 2.055 64.048 62.300 -0.512 0.000 1.048 296 V CB -0.813 30.752 31.823 -0.430 0.000 0.666 296 V HN 0.506 nan 8.190 nan 0.000 0.456 297 R N 0.774 121.084 120.500 -0.316 0.000 2.285 297 R HA -0.100 4.241 4.340 0.001 0.000 0.213 297 R C 2.472 178.681 176.300 -0.152 0.000 1.068 297 R CA 1.193 57.153 56.100 -0.233 0.000 1.004 297 R CB -0.392 29.801 30.300 -0.178 0.000 0.873 297 R HN 0.737 nan 8.270 nan 0.000 0.467 298 S N 0.499 116.122 115.700 -0.128 0.000 2.383 298 S HA -0.213 4.257 4.470 0.001 0.000 0.229 298 S C 1.765 176.460 174.600 0.158 0.000 1.030 298 S CA 1.279 59.500 58.200 0.034 0.000 1.002 298 S CB -0.345 62.917 63.200 0.104 0.000 0.829 298 S HN 0.645 nan 8.310 nan 0.000 0.467 299 Y N -3.038 117.363 120.300 0.170 0.000 2.444 299 Y HA 0.566 5.117 4.550 0.001 0.000 0.252 299 Y C 0.650 176.803 175.900 0.423 0.000 1.091 299 Y CA -1.586 56.657 58.100 0.238 0.000 1.276 299 Y CB -0.264 38.255 38.460 0.099 0.000 1.170 299 Y HN 0.345 nan 8.280 nan 0.000 0.517 300 W N 5.364 126.657 121.300 -0.013 0.000 2.148 300 W HA 0.539 5.200 4.660 0.001 0.000 0.288 300 W C -2.459 174.065 176.519 0.008 0.000 0.920 300 W CA -3.740 53.719 57.345 0.190 0.000 1.904 300 W CB 1.152 30.852 29.460 0.400 0.000 2.083 300 W HN -0.159 nan 8.180 nan 0.000 0.398 301 P HA -0.116 nan 4.420 nan 0.000 0.222 301 P C 1.276 178.357 177.300 -0.365 0.000 1.147 301 P CA 1.644 64.618 63.100 -0.210 0.000 0.790 301 P CB 0.037 31.623 31.700 -0.190 0.000 0.780 302 A N -0.493 122.035 122.820 -0.487 0.000 2.235 302 A HA 0.042 4.362 4.320 0.001 0.000 0.208 302 A C 0.908 177.871 177.584 -1.035 0.000 1.172 302 A CA -0.264 51.451 52.037 -0.538 0.000 0.786 302 A CB -1.265 17.641 19.000 -0.157 0.000 0.804 302 A HN 0.169 nan 8.150 nan 0.000 0.479 303 L N 1.680 121.902 121.223 -1.668 0.000 2.700 303 L HA 0.151 4.492 4.340 0.001 0.000 0.276 303 L C -2.554 173.956 176.870 -0.600 0.000 1.200 303 L CA -1.248 52.699 54.840 -1.488 0.000 0.951 303 L CB -0.150 41.330 42.059 -0.965 0.000 1.226 303 L HN 0.004 nan 8.230 nan 0.000 0.489 304 P HA 0.133 nan 4.420 nan 0.000 0.275 304 P C -1.074 176.203 177.300 -0.039 0.000 1.228 304 P CA -0.402 62.607 63.100 -0.152 0.000 0.786 304 P CB 0.427 32.089 31.700 -0.063 0.000 0.927 305 D N 1.389 121.745 120.400 -0.074 0.000 2.525 305 D HA 0.176 4.816 4.640 0.001 0.000 0.235 305 D C 1.650 177.924 176.300 -0.043 0.000 1.137 305 D CA 1.888 55.815 54.000 -0.123 0.000 0.868 305 D CB -0.139 40.562 40.800 -0.163 0.000 1.180 305 D HN 0.685 nan 8.370 nan 0.000 0.465 306 G N 1.747 110.509 108.800 -0.064 0.000 2.189 306 G HA2 -0.337 3.623 3.960 0.001 0.000 0.267 306 G HA3 -0.337 3.623 3.960 0.001 0.000 0.267 306 G C 1.051 176.043 174.900 0.153 0.000 0.975 306 G CA 0.741 45.866 45.100 0.042 0.000 0.644 306 G HN 0.725 nan 8.290 nan 0.000 0.537 307 A N -0.467 122.475 122.820 0.203 0.000 2.206 307 A HA 0.559 4.879 4.320 0.001 0.000 0.211 307 A C 1.286 178.952 177.584 0.136 0.000 1.158 307 A CA 0.554 52.677 52.037 0.143 0.000 0.761 307 A CB 0.010 19.085 19.000 0.125 0.000 0.801 307 A HN 0.699 nan 8.150 nan 0.000 0.473 308 L N 1.507 122.778 121.223 0.080 0.000 2.334 308 L HA 0.397 4.738 4.340 0.001 0.000 0.286 308 L C 0.558 177.504 176.870 0.126 0.000 1.108 308 L CA -0.578 54.270 54.840 0.012 0.000 0.875 308 L CB 0.491 42.322 42.059 -0.379 0.000 1.246 308 L HN 0.296 nan 8.230 nan 0.000 0.439 309 A N 5.948 128.904 122.820 0.226 0.000 2.302 309 A HA 0.641 4.962 4.320 0.001 0.000 0.285 309 A C -2.347 175.441 177.584 0.340 0.000 1.105 309 A CA -1.542 50.633 52.037 0.230 0.000 0.816 309 A CB 0.191 19.296 19.000 0.175 0.000 1.067 309 A HN 0.381 nan 8.150 nan 0.000 0.489 310 P HA 0.158 nan 4.420 nan 0.000 0.264 310 P C 0.584 177.922 177.300 0.063 0.000 1.193 310 P CA 0.805 64.024 63.100 0.198 0.000 0.763 310 P CB 1.015 32.797 31.700 0.137 0.000 0.810 311 G N 2.537 111.254 108.800 -0.139 0.000 2.754 311 G HA2 0.492 4.453 3.960 0.001 0.000 0.210 311 G HA3 0.492 4.453 3.960 0.001 0.000 0.210 311 G C -0.766 174.183 174.900 0.081 0.000 2.092 311 G CA 0.053 45.149 45.100 -0.007 0.000 0.766 311 G HN 0.575 nan 8.290 nan 0.000 0.745 312 Y N -1.639 118.595 120.300 -0.110 0.000 2.788 312 Y HA 0.676 5.226 4.550 0.001 0.000 0.335 312 Y C -0.568 175.370 175.900 0.064 0.000 1.287 312 Y CA -0.731 57.344 58.100 -0.041 0.000 1.068 312 Y CB 0.962 39.390 38.460 -0.054 0.000 1.340 312 Y HN 0.610 nan 8.280 nan 0.000 0.449 313 T N -1.013 113.676 114.554 0.225 0.000 2.916 313 T HA 0.907 5.258 4.350 0.001 0.000 0.292 313 T C -0.350 174.593 174.700 0.405 0.000 1.064 313 T CA -0.316 61.903 62.100 0.198 0.000 1.011 313 T CB 1.620 70.580 68.868 0.152 0.000 1.152 313 T HN 1.524 nan 8.240 nan 0.000 0.510 314 G N 0.200 109.202 108.800 0.336 0.000 2.642 314 G HA2 0.707 4.667 3.960 0.001 0.000 0.293 314 G HA3 0.707 4.667 3.960 0.001 0.000 0.293 314 G C -1.505 173.534 174.900 0.232 0.000 1.341 314 G CA -1.080 44.245 45.100 0.374 0.000 0.916 314 G HN 0.909 nan 8.290 nan 0.000 0.474 315 I N 0.573 121.283 120.570 0.234 0.000 2.436 315 I HA 0.387 4.558 4.170 0.001 0.000 0.289 315 I C -0.040 176.100 176.117 0.039 0.000 1.010 315 I CA -0.800 60.530 61.300 0.050 0.000 1.098 315 I CB 2.293 40.261 38.000 -0.053 0.000 1.266 315 I HN 0.281 nan 8.210 nan 0.000 0.434 316 R N 6.659 127.136 120.500 -0.039 0.000 2.340 316 R HA 0.324 4.665 4.340 0.001 0.000 0.300 316 R C -2.422 173.858 176.300 -0.033 0.000 1.069 316 R CA -1.562 54.521 56.100 -0.028 0.000 0.984 316 R CB 0.374 30.623 30.300 -0.085 0.000 1.003 316 R HN 0.294 nan 8.270 nan 0.000 0.459 317 P HA 0.086 nan 4.420 nan 0.000 0.276 317 P C -1.009 176.342 177.300 0.084 0.000 1.264 317 P CA -0.016 63.109 63.100 0.041 0.000 0.769 317 P CB 0.859 32.594 31.700 0.060 0.000 0.840 318 K N 3.803 124.275 120.400 0.120 0.000 2.203 318 K HA 0.431 4.752 4.320 0.001 0.000 0.251 318 K C 0.961 177.770 176.600 0.347 0.000 0.944 318 K CA -0.829 55.591 56.287 0.221 0.000 0.829 318 K CB 2.271 34.914 32.500 0.240 0.000 1.125 318 K HN 0.498 nan 8.250 nan 0.000 0.430 319 I N -1.959 118.813 120.570 0.337 0.000 4.102 319 I HA 0.163 4.334 4.170 0.001 0.000 0.325 319 I C -0.041 176.298 176.117 0.371 0.000 1.471 319 I CA -0.403 61.087 61.300 0.317 0.000 1.133 319 I CB 0.822 38.918 38.000 0.159 0.000 1.184 319 I HN 0.323 nan 8.210 nan 0.000 0.451 320 S N -0.069 115.817 115.700 0.311 0.000 2.595 320 S HA 0.862 5.332 4.470 0.001 0.000 0.281 320 S C 0.011 174.378 174.600 -0.389 0.000 1.117 320 S CA -0.385 57.866 58.200 0.084 0.000 0.873 320 S CB 1.710 64.951 63.200 0.068 0.000 1.108 320 S HN 0.244 nan 8.310 nan 0.000 0.477 321 G N 0.267 108.660 108.800 -0.680 0.000 2.537 321 G HA2 0.566 4.527 3.960 0.001 0.000 0.297 321 G HA3 0.566 4.527 3.960 0.001 0.000 0.297 321 G C -1.861 172.406 174.900 -1.056 0.000 1.310 321 G CA -1.950 42.443 45.100 -1.180 0.000 1.027 321 G HN 0.534 nan 8.290 nan 0.000 0.505 322 P HA -0.074 nan 4.420 nan 0.000 0.220 322 P C 0.624 177.396 177.300 -0.880 0.000 1.148 322 P CA 1.161 63.324 63.100 -1.562 0.000 0.803 322 P CB 0.183 30.807 31.700 -1.793 0.000 0.782 323 H N -0.755 118.079 119.070 -0.393 0.000 2.487 323 H HA 0.338 4.895 4.556 0.001 0.000 0.290 323 H C 0.295 175.535 175.328 -0.147 0.000 1.081 323 H CA -0.079 55.842 56.048 -0.211 0.000 1.116 323 H CB 0.334 29.993 29.762 -0.172 0.000 1.560 323 H HN 0.331 nan 8.280 nan 0.000 0.548 324 E N 1.331 121.475 120.200 -0.092 0.000 2.235 324 E HA 0.336 4.686 4.350 0.001 0.000 0.265 324 E C -2.357 174.238 176.600 -0.008 0.000 0.940 324 E CA -2.067 54.309 56.400 -0.040 0.000 0.819 324 E CB 1.299 30.963 29.700 -0.059 0.000 1.206 324 E HN 0.035 nan 8.360 nan 0.000 0.409 325 P HA 0.007 nan 4.420 nan 0.000 0.267 325 P C -1.115 176.212 177.300 0.044 0.000 1.200 325 P CA -0.084 63.033 63.100 0.029 0.000 0.772 325 P CB 0.390 32.102 31.700 0.020 0.000 0.855 326 A N 2.675 125.533 122.820 0.062 0.000 2.484 326 A HA 0.438 4.758 4.320 0.001 0.000 0.268 326 A C 0.770 178.393 177.584 0.064 0.000 1.114 326 A CA -0.029 52.057 52.037 0.083 0.000 0.780 326 A CB -0.736 18.318 19.000 0.090 0.000 1.061 326 A HN 0.663 nan 8.150 nan 0.000 0.505 327 A N 3.189 126.059 122.820 0.083 0.000 2.466 327 A HA 0.363 4.684 4.320 0.001 0.000 0.238 327 A C 0.552 178.172 177.584 0.061 0.000 1.074 327 A CA -0.014 52.071 52.037 0.080 0.000 0.774 327 A CB 0.027 19.096 19.000 0.115 0.000 1.015 327 A HN 0.901 nan 8.150 nan 0.000 0.498 328 D N -0.072 120.353 120.400 0.041 0.000 2.371 328 D HA 0.309 4.950 4.640 0.001 0.000 0.242 328 D C -0.050 176.314 176.300 0.107 0.000 1.218 328 D CA -0.215 53.778 54.000 -0.011 0.000 0.945 328 D CB 0.087 40.886 40.800 -0.002 0.000 1.137 328 D HN 0.215 nan 8.370 nan 0.000 0.464 329 F N 0.241 120.203 119.950 0.021 0.000 2.628 329 F HA 0.229 4.757 4.527 0.001 0.000 0.362 329 F C 0.967 176.797 175.800 0.050 0.000 1.148 329 F CA -0.807 57.209 58.000 0.026 0.000 1.352 329 F CB -0.375 38.617 39.000 -0.013 0.000 1.081 329 F HN 0.194 nan 8.300 nan 0.000 0.605 330 A N 4.560 127.547 122.820 0.280 0.000 2.273 330 A HA 0.591 4.912 4.320 0.001 0.000 0.320 330 A C -0.909 176.721 177.584 0.076 0.000 1.358 330 A CA -0.445 51.722 52.037 0.216 0.000 0.910 330 A CB 0.077 19.305 19.000 0.379 0.000 1.159 330 A HN 0.494 nan 8.150 nan 0.000 0.526 331 I N 2.805 123.402 120.570 0.046 0.000 2.495 331 I HA 0.628 4.799 4.170 0.001 0.000 0.277 331 I C -0.208 175.886 176.117 -0.038 0.000 1.045 331 I CA -1.582 59.696 61.300 -0.037 0.000 1.135 331 I CB 0.839 38.816 38.000 -0.037 0.000 1.241 331 I HN 0.565 nan 8.210 nan 0.000 0.469 332 A N 6.084 128.871 122.820 -0.055 0.000 2.431 332 A HA 0.865 5.186 4.320 0.001 0.000 0.318 332 A C 0.200 177.779 177.584 -0.009 0.000 1.330 332 A CA -0.013 52.031 52.037 0.013 0.000 0.804 332 A CB 0.095 19.179 19.000 0.141 0.000 1.135 332 A HN 0.793 nan 8.150 nan 0.000 0.483 333 G N 1.314 110.001 108.800 -0.187 0.000 2.642 333 G HA2 0.573 4.534 3.960 0.001 0.000 0.291 333 G HA3 0.573 4.534 3.960 0.001 0.000 0.291 333 G C -1.882 172.601 174.900 -0.695 0.000 1.345 333 G CA -1.575 43.392 45.100 -0.221 0.000 1.043 333 G HN 0.270 nan 8.290 nan 0.000 0.528 334 P HA -0.049 nan 4.420 nan 0.000 0.219 334 P C 1.852 179.031 177.300 -0.202 0.000 1.146 334 P CA 1.820 64.808 63.100 -0.187 0.000 0.808 334 P CB 0.188 31.899 31.700 0.019 0.000 0.779 335 A N -0.342 122.374 122.820 -0.175 0.000 2.067 335 A HA -0.131 4.190 4.320 0.001 0.000 0.219 335 A C 2.278 179.792 177.584 -0.117 0.000 1.158 335 A CA 2.039 54.012 52.037 -0.106 0.000 0.661 335 A CB -1.155 17.803 19.000 -0.069 0.000 0.801 335 A HN 0.353 nan 8.150 nan 0.000 0.452 336 S N -0.185 115.388 115.700 -0.212 0.000 2.452 336 S HA -0.040 4.431 4.470 0.001 0.000 0.225 336 S C 1.695 176.251 174.600 -0.073 0.000 1.057 336 S CA 0.872 58.994 58.200 -0.131 0.000 0.949 336 S CB -0.685 62.459 63.200 -0.094 0.000 0.836 336 S HN 0.788 nan 8.310 nan 0.000 0.518 337 H N -0.507 118.592 119.070 0.048 0.000 2.575 337 H HA 0.590 5.146 4.556 0.001 0.000 0.267 337 H C 1.582 176.938 175.328 0.046 0.000 0.966 337 H CA 0.036 56.117 56.048 0.055 0.000 1.165 337 H CB -0.469 29.337 29.762 0.073 0.000 1.433 337 H HN 0.579 nan 8.280 nan 0.000 0.544 338 G N 0.302 109.204 108.800 0.170 0.000 2.179 338 G HA2 -0.310 3.651 3.960 0.001 0.000 0.260 338 G HA3 -0.310 3.651 3.960 0.001 0.000 0.260 338 G C 0.034 175.060 174.900 0.210 0.000 0.977 338 G CA 0.315 45.503 45.100 0.147 0.000 0.641 338 G HN 0.403 nan 8.290 nan 0.000 0.533 339 V N 1.950 122.125 119.914 0.436 0.000 2.389 339 V HA 0.637 4.758 4.120 0.001 0.000 0.264 339 V C 1.136 177.383 176.094 0.254 0.000 1.049 339 V CA -0.344 62.105 62.300 0.248 0.000 0.932 339 V CB 0.781 32.665 31.823 0.102 0.000 1.011 339 V HN 1.122 nan 8.190 nan 0.000 0.475 340 A N 4.375 127.267 122.820 0.120 0.000 2.546 340 A HA 0.473 4.794 4.320 0.001 0.000 0.243 340 A C 1.591 179.286 177.584 0.186 0.000 1.063 340 A CA 0.610 52.708 52.037 0.101 0.000 0.757 340 A CB -0.421 18.587 19.000 0.014 0.000 0.991 340 A HN 2.163 nan 8.150 nan 0.000 0.503 341 G N 0.351 109.270 108.800 0.199 0.000 2.166 341 G HA2 -0.139 3.821 3.960 0.001 0.000 0.260 341 G HA3 -0.139 3.821 3.960 0.001 0.000 0.260 341 G C -0.048 175.036 174.900 0.305 0.000 0.986 341 G CA 0.719 45.969 45.100 0.250 0.000 0.683 341 G HN 1.705 nan 8.290 nan 0.000 0.527 342 L N 0.712 122.129 121.223 0.323 0.000 2.313 342 L HA 0.800 5.140 4.340 0.001 0.000 0.283 342 L C -0.271 176.700 176.870 0.168 0.000 1.013 342 L CA -1.124 53.808 54.840 0.153 0.000 0.816 342 L CB 2.210 44.344 42.059 0.125 0.000 1.236 342 L HN 0.082 nan 8.230 nan 0.000 0.419 343 V N 5.108 125.030 119.914 0.014 0.000 2.483 343 V HA 0.538 4.659 4.120 0.001 0.000 0.297 343 V C -0.546 175.484 176.094 -0.107 0.000 1.027 343 V CA -0.797 61.514 62.300 0.018 0.000 0.855 343 V CB 1.689 33.485 31.823 -0.045 0.000 0.995 343 V HN 0.754 nan 8.190 nan 0.000 0.424 344 N N 4.325 122.933 118.700 -0.154 0.000 2.419 344 N HA 0.593 5.334 4.740 0.001 0.000 0.277 344 N C -1.046 174.109 175.510 -0.591 0.000 1.006 344 N CA -0.414 52.377 53.050 -0.431 0.000 0.923 344 N CB 2.426 40.535 38.487 -0.629 0.000 1.140 344 N HN 0.427 nan 8.380 nan 0.000 0.488 345 L N 3.454 124.380 121.223 -0.495 0.000 2.272 345 L HA 0.424 4.765 4.340 0.001 0.000 0.289 345 L C -0.905 175.778 176.870 -0.312 0.000 1.032 345 L CA -0.460 54.162 54.840 -0.363 0.000 0.810 345 L CB 0.350 42.280 42.059 -0.214 0.000 1.205 345 L HN 0.372 nan 8.230 nan 0.000 0.422 346 Y N 0.603 120.912 120.300 0.015 0.000 2.499 346 Y HA 0.603 5.154 4.550 0.001 0.000 0.347 346 Y C 0.987 176.929 175.900 0.070 0.000 0.987 346 Y CA -1.541 56.582 58.100 0.039 0.000 1.044 346 Y CB 2.092 40.588 38.460 0.059 0.000 1.245 346 Y HN 0.640 nan 8.280 nan 0.000 0.461 347 G N 2.043 110.995 108.800 0.254 0.000 2.246 347 G HA2 -0.225 3.736 3.960 0.001 0.000 0.273 347 G HA3 -0.225 3.736 3.960 0.001 0.000 0.273 347 G C -0.353 174.693 174.900 0.244 0.000 1.055 347 G CA -0.216 45.021 45.100 0.229 0.000 0.851 347 G HN 0.430 nan 8.290 nan 0.000 0.500 348 I N 1.775 122.405 120.570 0.098 0.000 2.204 348 I HA 0.176 4.347 4.170 0.001 0.000 0.291 348 I C 1.222 177.382 176.117 0.073 0.000 1.153 348 I CA -0.127 61.130 61.300 -0.073 0.000 1.546 348 I CB -1.322 36.490 38.000 -0.313 0.000 1.490 348 I HN 0.694 nan 8.210 nan 0.000 0.697 349 E N 2.062 122.420 120.200 0.262 0.000 3.466 349 E HA 0.274 4.624 4.350 0.001 0.000 0.265 349 E C 0.199 176.974 176.600 0.292 0.000 1.291 349 E CA -0.802 55.727 56.400 0.215 0.000 1.226 349 E CB 0.251 30.051 29.700 0.166 0.000 1.404 349 E HN 0.171 nan 8.360 nan 0.000 0.697 350 S N 1.145 116.980 115.700 0.225 0.000 2.552 350 S HA 0.066 4.537 4.470 0.001 0.000 0.289 350 S C -1.836 172.866 174.600 0.170 0.000 1.304 350 S CA -1.016 57.320 58.200 0.226 0.000 1.063 350 S CB 0.291 63.618 63.200 0.212 0.000 0.848 350 S HN 0.399 nan 8.310 nan 0.000 0.499 351 P HA 0.277 nan 4.420 nan 0.000 0.211 351 P C 0.895 178.367 177.300 0.286 0.000 1.856 351 P CA -0.329 62.896 63.100 0.209 0.000 0.962 351 P CB 0.038 31.767 31.700 0.049 0.000 1.785 352 G N 1.071 110.040 108.800 0.282 0.000 2.432 352 G HA2 -0.241 3.719 3.960 0.001 0.000 0.219 352 G HA3 -0.241 3.719 3.960 0.001 0.000 0.219 352 G C 1.173 176.085 174.900 0.019 0.000 1.135 352 G CA 0.355 45.480 45.100 0.043 0.000 0.767 352 G HN 0.351 nan 8.290 nan 0.000 0.550 353 L N 0.888 122.153 121.223 0.070 0.000 2.005 353 L HA 0.011 4.352 4.340 0.001 0.000 0.207 353 L C 2.825 179.711 176.870 0.027 0.000 1.072 353 L CA 2.708 57.571 54.840 0.039 0.000 0.744 353 L CB -1.090 40.995 42.059 0.044 0.000 0.895 353 L HN 0.137 nan 8.230 nan 0.000 0.433 354 T N 0.191 114.779 114.554 0.057 0.000 2.720 354 T HA -0.142 4.208 4.350 0.001 0.000 0.268 354 T C 1.697 176.403 174.700 0.010 0.000 1.037 354 T CA 1.433 63.544 62.100 0.019 0.000 1.144 354 T CB -0.548 68.368 68.868 0.080 0.000 0.864 354 T HN 0.524 nan 8.240 nan 0.000 0.444 355 A N 1.524 124.371 122.820 0.045 0.000 2.238 355 A HA 0.127 4.448 4.320 0.001 0.000 0.208 355 A C 2.392 179.961 177.584 -0.025 0.000 1.177 355 A CA 1.124 53.180 52.037 0.033 0.000 0.804 355 A CB -0.642 18.439 19.000 0.135 0.000 0.823 355 A HN 0.562 nan 8.150 nan 0.000 0.482 356 S N 0.778 116.460 115.700 -0.030 0.000 2.365 356 S HA -0.228 4.242 4.470 0.001 0.000 0.225 356 S C 1.783 176.313 174.600 -0.115 0.000 1.039 356 S CA 1.680 59.847 58.200 -0.054 0.000 1.033 356 S CB -0.836 62.393 63.200 0.048 0.000 0.887 356 S HN 0.487 nan 8.310 nan 0.000 0.447 357 L N 1.367 122.515 121.223 -0.125 0.000 2.141 357 L HA -0.001 4.339 4.340 0.001 0.000 0.209 357 L C 3.148 179.948 176.870 -0.118 0.000 1.094 357 L CA 1.079 55.805 54.840 -0.190 0.000 0.763 357 L CB -0.807 41.142 42.059 -0.184 0.000 0.908 357 L HN 0.494 nan 8.230 nan 0.000 0.437 358 A N 0.195 122.975 122.820 -0.066 0.000 1.929 358 A HA -0.106 4.215 4.320 0.001 0.000 0.216 358 A C 2.215 179.771 177.584 -0.047 0.000 1.176 358 A CA 1.079 53.094 52.037 -0.035 0.000 0.628 358 A CB -0.509 18.491 19.000 0.001 0.000 0.816 358 A HN 0.314 nan 8.150 nan 0.000 0.444 359 I N -0.118 120.408 120.570 -0.074 0.000 2.208 359 I HA -0.306 3.864 4.170 0.001 0.000 0.245 359 I C 2.952 179.003 176.117 -0.111 0.000 1.097 359 I CA 1.043 62.279 61.300 -0.108 0.000 1.363 359 I CB -0.261 37.625 38.000 -0.190 0.000 1.051 359 I HN 0.370 nan 8.210 nan 0.000 0.413 360 A N 0.365 123.108 122.820 -0.128 0.000 1.902 360 A HA -0.236 4.084 4.320 0.001 0.000 0.217 360 A C 2.209 179.736 177.584 -0.094 0.000 1.181 360 A CA 1.707 53.666 52.037 -0.131 0.000 0.623 360 A CB -0.590 18.302 19.000 -0.180 0.000 0.818 360 A HN 0.435 nan 8.150 nan 0.000 0.443 361 E N -0.908 119.245 120.200 -0.078 0.000 2.058 361 E HA -0.251 4.099 4.350 0.001 0.000 0.194 361 E C 2.084 178.661 176.600 -0.037 0.000 0.997 361 E CA 1.465 57.836 56.400 -0.049 0.000 0.801 361 E CB -0.114 29.567 29.700 -0.033 0.000 0.746 361 E HN 0.677 nan 8.360 nan 0.000 0.450 362 E N 0.225 120.402 120.200 -0.037 0.000 2.106 362 E HA -0.114 4.237 4.350 0.001 0.000 0.192 362 E C 1.933 178.510 176.600 -0.038 0.000 0.984 362 E CA 1.417 57.801 56.400 -0.027 0.000 0.806 362 E CB -0.125 29.566 29.700 -0.014 0.000 0.750 362 E HN 0.070 nan 8.360 nan 0.000 0.458 363 T N 0.527 115.046 114.554 -0.059 0.000 2.708 363 T HA -0.133 4.218 4.350 0.001 0.000 0.266 363 T C 1.571 176.239 174.700 -0.054 0.000 1.037 363 T CA 1.255 63.314 62.100 -0.067 0.000 1.146 363 T CB -0.239 68.573 68.868 -0.092 0.000 0.865 363 T HN 0.069 nan 8.240 nan 0.000 0.435 364 L N 0.950 122.144 121.223 -0.049 0.000 2.093 364 L HA 0.074 4.414 4.340 0.001 0.000 0.208 364 L C 2.754 179.615 176.870 -0.015 0.000 1.085 364 L CA 1.417 56.238 54.840 -0.032 0.000 0.755 364 L CB -0.977 41.070 42.059 -0.021 0.000 0.904 364 L HN 0.220 nan 8.230 nan 0.000 0.435 365 A N -0.539 122.271 122.820 -0.017 0.000 1.877 365 A HA -0.202 4.119 4.320 0.001 0.000 0.216 365 A C 2.453 180.029 177.584 -0.012 0.000 1.186 365 A CA 1.577 53.609 52.037 -0.009 0.000 0.620 365 A CB -0.431 18.564 19.000 -0.008 0.000 0.822 365 A HN 0.355 nan 8.150 nan 0.000 0.443 366 R N -1.207 119.280 120.500 -0.021 0.000 2.090 366 R HA -0.039 4.301 4.340 0.001 0.000 0.228 366 R C 2.079 178.364 176.300 -0.025 0.000 1.110 366 R CA 1.174 57.257 56.100 -0.029 0.000 0.973 366 R CB -0.538 29.739 30.300 -0.038 0.000 0.869 366 R HN 0.484 nan 8.270 nan 0.000 0.440 367 L N 0.941 122.153 121.223 -0.019 0.000 2.079 367 L HA -0.062 4.278 4.340 0.001 0.000 0.210 367 L C 0.981 177.856 176.870 0.010 0.000 1.081 367 L CA 1.517 56.355 54.840 -0.004 0.000 0.752 367 L CB -0.478 41.569 42.059 -0.021 0.000 0.896 367 L HN 0.082 nan 8.230 nan 0.000 0.433 368 A N 0.000 122.825 122.820 0.008 0.000 2.254 368 A HA 0.000 4.321 4.320 0.001 0.000 0.244 368 A CA 0.000 52.048 52.037 0.018 0.000 0.836 368 A CB 0.000 19.014 19.000 0.023 0.000 0.831 368 A HN 0.000 nan 8.150 nan 0.000 0.486