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 1i4w_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIPGIKDISK LKFFYGFKYL WNPTVYNKIF DKLDLTKTYK HPEELKVLDL DATA SEQUENCE YPGVGIQSAI FYNKYCPRQY SLLEKRSSLY KFLNAKFEGS PLQILKRDPY DATA SEQUENCE DWSTYSNLID EERIFVPEVQ SSDHINDKFL TVANVTGEGS EGLIMQWLSC DATA SEQUENCE IGNKNWLYRF GKVKMLLWMP STTARKLLAR PGMHSRSKCS VVREAFTDTK DATA SEQUENCE LIAISDANEL KGFDSQCIEE WDPILFSAAE IWPTKGKPIA LVEMDPIDFD DATA SEQUENCE FDVDNWDYVT RHLMILKRTP LNTVMDSLGH GGQQYFNSRI TDKDLLKKCP DATA SEQUENCE IDLTNDEFIY LTKLFMEWPF KP 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.333 177.300 0.055 0.000 1.155 4 P CA 0.000 63.141 63.100 0.069 0.000 0.800 4 P CB 0.000 31.719 31.700 0.032 0.000 0.726 5 I N 1.871 122.485 120.570 0.073 0.000 2.612 5 I HA 0.462 4.631 4.170 -0.002 0.000 0.295 5 I C -1.886 174.302 176.117 0.117 0.000 1.011 5 I CA -2.148 59.212 61.300 0.099 0.000 1.326 5 I CB 0.624 38.687 38.000 0.106 0.000 1.427 5 I HN 0.120 nan 8.210 nan 0.000 0.537 6 P HA 0.134 nan 4.420 nan 0.000 0.276 6 P C -0.061 177.294 177.300 0.091 0.000 1.235 6 P CA -0.031 63.093 63.100 0.040 0.000 0.772 6 P CB 0.777 32.436 31.700 -0.068 0.000 0.871 7 G N 4.160 113.008 108.800 0.080 0.000 2.403 7 G HA2 0.379 4.338 3.960 -0.002 0.000 0.259 7 G HA3 0.379 4.338 3.960 -0.002 0.000 0.259 7 G C 0.032 174.983 174.900 0.085 0.000 1.244 7 G CA -0.499 44.670 45.100 0.115 0.000 0.849 7 G HN 0.388 nan 8.290 nan 0.000 0.532 8 I N 1.409 122.055 120.570 0.128 0.000 2.395 8 I HA 0.386 4.555 4.170 -0.002 0.000 0.289 8 I C 0.539 176.726 176.117 0.117 0.000 1.023 8 I CA -0.570 60.795 61.300 0.107 0.000 1.350 8 I CB 1.121 39.237 38.000 0.193 0.000 1.409 8 I HN 0.536 nan 8.210 nan 0.000 0.507 9 K N 3.610 124.038 120.400 0.048 0.000 2.096 9 K HA 0.273 4.592 4.320 -0.002 0.000 0.263 9 K C -0.272 176.216 176.600 -0.187 0.000 1.013 9 K CA -0.671 55.629 56.287 0.023 0.000 1.218 9 K CB 0.785 33.301 32.500 0.027 0.000 1.961 9 K HN 0.441 nan 8.250 nan 0.000 0.851 10 D N 1.953 122.167 120.400 -0.310 0.000 2.941 10 D HA 0.071 4.709 4.640 -0.002 0.000 0.236 10 D C 0.906 176.967 176.300 -0.399 0.000 1.147 10 D CA 0.419 54.084 54.000 -0.558 0.000 0.975 10 D CB -0.267 40.199 40.800 -0.557 0.000 1.162 10 D HN 0.314 nan 8.370 nan 0.000 0.444 11 I N -0.065 120.326 120.570 -0.299 0.000 3.339 11 I HA -0.162 4.007 4.170 -0.002 0.000 0.285 11 I C 2.437 178.369 176.117 -0.309 0.000 1.201 11 I CA 0.231 61.427 61.300 -0.174 0.000 1.434 11 I CB 0.000 38.005 38.000 0.008 0.000 1.152 11 I HN 0.002 nan 8.210 nan 0.000 0.443 12 S N 2.044 117.466 115.700 -0.463 0.000 2.493 12 S HA -0.205 4.264 4.470 -0.002 0.000 0.243 12 S C 1.415 175.577 174.600 -0.729 0.000 0.991 12 S CA 0.665 58.479 58.200 -0.643 0.000 0.957 12 S CB -0.886 61.951 63.200 -0.606 0.000 0.756 12 S HN 0.570 nan 8.310 nan 0.000 0.521 13 K N 1.470 121.359 120.400 -0.852 0.000 3.245 13 K HA 0.310 4.629 4.320 -0.002 0.000 0.285 13 K C -0.424 176.121 176.600 -0.093 0.000 1.156 13 K CA 0.041 55.906 56.287 -0.703 0.000 1.162 13 K CB -0.795 31.290 32.500 -0.691 0.000 1.365 13 K HN 0.449 nan 8.250 nan 0.000 0.316 14 L N 1.196 122.417 121.223 -0.003 0.000 2.399 14 L HA 0.298 4.637 4.340 -0.002 0.000 0.266 14 L C -1.005 175.859 176.870 -0.009 0.000 1.516 14 L CA -0.500 54.356 54.840 0.026 0.000 0.715 14 L CB 0.329 42.353 42.059 -0.057 0.000 0.933 14 L HN 0.268 nan 8.230 nan 0.000 0.524 15 K N -0.510 119.948 120.400 0.096 0.000 2.412 15 K HA 0.426 4.745 4.320 -0.002 0.000 0.267 15 K C -0.415 176.197 176.600 0.020 0.000 0.923 15 K CA -0.695 55.486 56.287 -0.176 0.000 0.747 15 K CB 1.298 33.306 32.500 -0.821 0.000 1.450 15 K HN -0.076 nan 8.250 nan 0.000 0.346 16 F N 0.085 119.839 119.950 -0.328 0.000 2.532 16 F HA 0.256 4.782 4.527 -0.001 0.000 0.278 16 F C 0.491 176.458 175.800 0.278 0.000 0.975 16 F CA 0.646 58.647 58.000 0.000 0.000 1.292 16 F CB 0.196 39.153 39.000 -0.073 0.000 1.112 16 F HN 0.601 nan 8.300 nan 0.000 0.703 17 F N -2.086 117.713 119.950 -0.252 0.000 2.502 17 F HA -0.313 4.213 4.527 -0.002 0.000 0.480 17 F C 0.443 176.067 175.800 -0.293 0.000 0.543 17 F CA 0.682 58.558 58.000 -0.208 0.000 1.350 17 F CB -2.400 36.600 39.000 0.001 0.000 1.999 17 F HN 0.074 nan 8.300 nan 0.000 0.267 18 Y N -0.171 119.335 120.300 -1.324 0.000 3.721 18 Y HA -0.031 4.519 4.550 -0.001 0.000 0.218 18 Y C 1.405 177.223 175.900 -0.136 0.000 1.188 18 Y CA 1.750 59.468 58.100 -0.637 0.000 1.607 18 Y CB -1.341 37.120 38.460 0.001 0.000 1.496 18 Y HN 0.980 nan 8.280 nan 0.000 0.626 19 G N -2.523 106.209 108.800 -0.114 0.000 2.194 19 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.236 19 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.236 19 G C 0.100 174.924 174.900 -0.126 0.000 0.987 19 G CA -0.204 44.855 45.100 -0.068 0.000 0.635 19 G HN 0.301 nan 8.290 nan 0.000 0.520 20 F N 1.451 121.370 119.950 -0.051 0.000 2.382 20 F HA 0.686 5.211 4.527 -0.002 0.000 0.331 20 F C 0.832 176.525 175.800 -0.178 0.000 1.121 20 F CA -0.126 57.818 58.000 -0.093 0.000 1.183 20 F CB 1.035 40.064 39.000 0.048 0.000 1.207 20 F HN -0.189 nan 8.300 nan 0.000 0.555 21 K N 2.210 122.467 120.400 -0.238 0.000 2.426 21 K HA 0.512 4.831 4.320 -0.002 0.000 0.251 21 K C -1.757 174.527 176.600 -0.526 0.000 0.941 21 K CA -0.905 55.226 56.287 -0.260 0.000 0.808 21 K CB 2.256 34.644 32.500 -0.187 0.000 1.265 21 K HN 0.492 nan 8.250 nan 0.000 0.432 22 Y N 0.181 120.431 120.300 -0.082 0.000 2.492 22 Y HA 0.369 4.918 4.550 -0.001 0.000 0.346 22 Y C -0.285 175.585 175.900 -0.050 0.000 0.997 22 Y CA -1.146 56.899 58.100 -0.093 0.000 1.025 22 Y CB 1.714 40.206 38.460 0.052 0.000 1.263 22 Y HN 0.417 nan 8.280 nan 0.000 0.454 23 L N 4.485 125.597 121.223 -0.185 0.000 2.367 23 L HA 0.193 4.532 4.340 -0.002 0.000 0.275 23 L C 0.160 177.076 176.870 0.077 0.000 1.129 23 L CA -0.103 54.557 54.840 -0.299 0.000 0.839 23 L CB 0.279 41.792 42.059 -0.910 0.000 1.133 23 L HN 0.865 nan 8.230 nan 0.000 0.453 24 W N 2.869 124.160 121.300 -0.015 0.000 2.868 24 W HA 0.227 4.888 4.660 0.002 0.000 0.320 24 W C 0.006 176.569 176.519 0.074 0.000 1.076 24 W CA -0.490 56.912 57.345 0.094 0.000 1.576 24 W CB -0.607 28.898 29.460 0.076 0.000 1.030 24 W HN 0.641 nan 8.180 nan 0.000 0.558 25 N N 3.893 122.243 118.700 -0.583 0.000 2.399 25 N HA 0.070 4.809 4.740 -0.002 0.000 0.259 25 N C -1.710 173.697 175.510 -0.172 0.000 1.160 25 N CA -0.977 51.765 53.050 -0.513 0.000 0.946 25 N CB 1.402 39.480 38.487 -0.682 0.000 1.156 25 N HN -0.313 nan 8.380 nan 0.000 0.489 26 P HA -0.130 nan 4.420 nan 0.000 0.217 26 P C 1.047 178.406 177.300 0.097 0.000 1.148 26 P CA 1.189 64.391 63.100 0.172 0.000 0.828 26 P CB 0.238 32.027 31.700 0.149 0.000 0.783 27 T N -0.841 113.709 114.554 -0.005 0.000 2.720 27 T HA -0.122 4.227 4.350 -0.002 0.000 0.268 27 T C 1.765 176.443 174.700 -0.036 0.000 1.037 27 T CA 1.397 63.487 62.100 -0.016 0.000 1.144 27 T CB -0.921 67.916 68.868 -0.052 0.000 0.864 27 T HN -0.080 nan 8.240 nan 0.000 0.444 28 V N -0.121 119.709 119.914 -0.140 0.000 2.307 28 V HA -0.147 3.972 4.120 -0.002 0.000 0.245 28 V C 1.987 177.986 176.094 -0.159 0.000 1.045 28 V CA 1.485 63.651 62.300 -0.223 0.000 1.024 28 V CB -0.852 30.669 31.823 -0.504 0.000 0.651 28 V HN 0.532 nan 8.190 nan 0.000 0.449 29 Y N 0.949 121.209 120.300 -0.066 0.000 2.193 29 Y HA -0.297 4.251 4.550 -0.002 0.000 0.285 29 Y C 2.597 178.538 175.900 0.069 0.000 1.166 29 Y CA 2.016 60.101 58.100 -0.024 0.000 1.181 29 Y CB -0.393 38.151 38.460 0.140 0.000 0.976 29 Y HN 0.326 nan 8.280 nan 0.000 0.520 30 N N 0.012 118.880 118.700 0.279 0.000 2.084 30 N HA -0.158 4.581 4.740 -0.002 0.000 0.190 30 N C 1.577 177.188 175.510 0.170 0.000 1.030 30 N CA 1.409 54.609 53.050 0.249 0.000 0.849 30 N CB -0.214 38.362 38.487 0.148 0.000 1.012 30 N HN 0.236 nan 8.380 nan 0.000 0.423 31 K N 0.232 120.682 120.400 0.083 0.000 2.103 31 K HA -0.053 4.266 4.320 -0.002 0.000 0.207 31 K C 1.903 178.530 176.600 0.045 0.000 1.048 31 K CA 0.850 57.168 56.287 0.052 0.000 0.930 31 K CB -0.164 32.346 32.500 0.015 0.000 0.716 31 K HN 0.242 nan 8.250 nan 0.000 0.444 32 I N -0.056 120.511 120.570 -0.004 0.000 2.163 32 I HA -0.254 3.915 4.170 -0.002 0.000 0.240 32 I C 2.011 178.114 176.117 -0.023 0.000 1.081 32 I CA 1.433 62.687 61.300 -0.078 0.000 1.353 32 I CB -0.272 37.607 38.000 -0.203 0.000 1.054 32 I HN 0.074 nan 8.210 nan 0.000 0.407 33 F N 0.862 120.927 119.950 0.192 0.000 2.216 33 F HA -0.242 4.284 4.527 -0.002 0.000 0.300 33 F C 2.318 178.217 175.800 0.165 0.000 1.085 33 F CA 0.991 59.121 58.000 0.216 0.000 1.326 33 F CB -0.236 38.900 39.000 0.228 0.000 1.027 33 F HN 0.135 nan 8.300 nan 0.000 0.497 34 D N 0.155 120.720 120.400 0.276 0.000 2.144 34 D HA -0.163 4.476 4.640 -0.002 0.000 0.200 34 D C 2.124 178.509 176.300 0.142 0.000 0.978 34 D CA 0.997 55.106 54.000 0.182 0.000 0.833 34 D CB -0.196 40.679 40.800 0.125 0.000 0.961 34 D HN 0.269 nan 8.370 nan 0.000 0.470 35 K N 0.642 121.112 120.400 0.116 0.000 2.062 35 K HA -0.038 4.281 4.320 -0.002 0.000 0.205 35 K C 2.355 179.011 176.600 0.093 0.000 1.051 35 K CA 0.377 56.712 56.287 0.081 0.000 0.941 35 K CB 0.008 32.533 32.500 0.042 0.000 0.719 35 K HN 0.054 nan 8.250 nan 0.000 0.440 36 L N 0.661 121.959 121.223 0.124 0.000 2.046 36 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 36 L C 0.512 177.477 176.870 0.160 0.000 1.077 36 L CA 1.158 56.084 54.840 0.143 0.000 0.747 36 L CB -0.419 41.767 42.059 0.212 0.000 0.896 36 L HN 0.375 nan 8.230 nan 0.000 0.432 37 D N -0.827 119.689 120.400 0.194 0.000 2.689 37 D HA -0.208 4.431 4.640 -0.002 0.000 0.237 37 D C 1.073 177.458 176.300 0.142 0.000 1.148 37 D CA 0.252 54.347 54.000 0.159 0.000 0.656 37 D CB -0.864 40.000 40.800 0.106 0.000 1.050 37 D HN 0.180 nan 8.370 nan 0.000 0.426 38 L N -0.490 120.844 121.223 0.185 0.000 2.021 38 L HA -0.278 4.061 4.340 -0.002 0.000 0.215 38 L C 2.765 179.726 176.870 0.152 0.000 1.074 38 L CA 2.118 57.077 54.840 0.199 0.000 0.760 38 L CB -1.152 41.004 42.059 0.161 0.000 0.889 38 L HN 0.508 nan 8.230 nan 0.000 0.433 39 T N -2.954 111.614 114.554 0.023 0.000 3.139 39 T HA -0.216 4.133 4.350 -0.002 0.000 0.267 39 T C 1.642 176.347 174.700 0.008 0.000 1.164 39 T CA 1.048 63.154 62.100 0.009 0.000 1.075 39 T CB -0.315 68.540 68.868 -0.022 0.000 0.904 39 T HN 0.318 nan 8.240 nan 0.000 0.540 40 K N 1.125 121.534 120.400 0.015 0.000 2.365 40 K HA -0.077 4.242 4.320 -0.002 0.000 0.199 40 K C 2.273 178.844 176.600 -0.049 0.000 1.045 40 K CA 1.503 57.787 56.287 -0.004 0.000 0.962 40 K CB -0.071 32.438 32.500 0.014 0.000 0.759 40 K HN 0.598 nan 8.250 nan 0.000 0.469 41 T N -3.012 111.472 114.554 -0.117 0.000 3.019 41 T HA 0.066 4.415 4.350 -0.002 0.000 0.247 41 T C 0.265 174.747 174.700 -0.363 0.000 0.992 41 T CA -0.358 61.573 62.100 -0.281 0.000 1.036 41 T CB -0.104 68.477 68.868 -0.480 0.000 1.063 41 T HN 0.060 nan 8.240 nan 0.000 0.476 42 Y N 2.508 122.801 120.300 -0.012 0.000 2.880 42 Y HA 0.512 5.061 4.550 -0.001 0.000 0.329 42 Y C 1.243 177.117 175.900 -0.043 0.000 1.156 42 Y CA -0.942 57.151 58.100 -0.012 0.000 1.348 42 Y CB 0.715 39.146 38.460 -0.047 0.000 1.280 42 Y HN 0.104 nan 8.280 nan 0.000 0.516 43 K N 0.385 120.824 120.400 0.065 0.000 2.525 43 K HA 0.006 4.325 4.320 -0.002 0.000 0.192 43 K C -0.438 175.958 176.600 -0.341 0.000 1.029 43 K CA 0.649 56.873 56.287 -0.104 0.000 1.029 43 K CB 0.047 32.480 32.500 -0.111 0.000 0.814 43 K HN 0.658 nan 8.250 nan 0.000 0.503 44 H N -0.831 118.277 119.070 0.063 0.000 2.439 44 H HA 0.155 4.710 4.556 -0.002 0.000 0.228 44 H C -2.258 173.097 175.328 0.045 0.000 1.423 44 H CA -1.641 54.434 56.048 0.046 0.000 1.386 44 H CB 1.067 30.854 29.762 0.042 0.000 1.641 44 H HN -0.049 nan 8.280 nan 0.000 0.508 45 P HA -0.196 nan 4.420 nan 0.000 0.218 45 P C 0.893 178.219 177.300 0.043 0.000 1.146 45 P CA 1.237 64.353 63.100 0.027 0.000 0.813 45 P CB 0.473 32.154 31.700 -0.032 0.000 0.778 46 E N -0.500 119.734 120.200 0.056 0.000 2.150 46 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 46 E C 1.886 178.522 176.600 0.061 0.000 0.985 46 E CA 0.957 57.385 56.400 0.047 0.000 0.814 46 E CB -0.732 28.998 29.700 0.050 0.000 0.752 46 E HN 0.304 nan 8.360 nan 0.000 0.466 47 E N 0.074 120.324 120.200 0.084 0.000 2.299 47 E HA 0.024 4.373 4.350 -0.002 0.000 0.193 47 E C 0.129 176.763 176.600 0.058 0.000 0.998 47 E CA -0.134 56.304 56.400 0.063 0.000 0.851 47 E CB 0.126 29.868 29.700 0.070 0.000 0.795 47 E HN 0.123 nan 8.360 nan 0.000 0.492 48 L N 1.423 122.694 121.223 0.080 0.000 2.456 48 L HA 0.175 4.514 4.340 -0.002 0.000 0.272 48 L C -0.709 176.199 176.870 0.063 0.000 1.189 48 L CA 0.666 55.548 54.840 0.069 0.000 0.846 48 L CB 0.593 42.673 42.059 0.035 0.000 1.111 48 L HN -0.144 nan 8.230 nan 0.000 0.475 49 K N 4.012 124.445 120.400 0.054 0.000 2.345 49 K HA 0.664 4.983 4.320 -0.002 0.000 0.255 49 K C -1.545 175.169 176.600 0.190 0.000 0.934 49 K CA -0.824 55.509 56.287 0.076 0.000 0.801 49 K CB 2.219 34.620 32.500 -0.165 0.000 1.137 49 K HN 0.409 nan 8.250 nan 0.000 0.424 50 V N 3.686 123.683 119.914 0.137 0.000 2.680 50 V HA 0.435 4.554 4.120 -0.002 0.000 0.309 50 V C -0.615 175.317 176.094 -0.271 0.000 1.052 50 V CA -0.996 61.207 62.300 -0.161 0.000 0.908 50 V CB 1.974 33.407 31.823 -0.650 0.000 1.001 50 V HN 0.655 nan 8.190 nan 0.000 0.431 51 L N 3.348 124.392 121.223 -0.297 0.000 2.305 51 L HA 0.572 4.911 4.340 -0.002 0.000 0.284 51 L C -1.001 175.660 176.870 -0.348 0.000 1.013 51 L CA -0.247 54.333 54.840 -0.433 0.000 0.819 51 L CB 1.529 43.397 42.059 -0.318 0.000 1.227 51 L HN 0.688 nan 8.230 nan 0.000 0.417 52 D N 6.237 126.458 120.400 -0.299 0.000 2.441 52 D HA 0.297 4.936 4.640 -0.002 0.000 0.231 52 D C -0.697 175.620 176.300 0.029 0.000 1.073 52 D CA -0.303 53.650 54.000 -0.080 0.000 0.850 52 D CB 1.103 41.938 40.800 0.059 0.000 1.062 52 D HN 0.361 nan 8.370 nan 0.000 0.524 53 L N 4.318 125.627 121.223 0.144 0.000 2.265 53 L HA 0.250 4.589 4.340 -0.002 0.000 0.288 53 L C -0.181 176.846 176.870 0.260 0.000 1.058 53 L CA -0.955 53.976 54.840 0.151 0.000 0.809 53 L CB 0.449 42.735 42.059 0.379 0.000 1.179 53 L HN 0.422 nan 8.230 nan 0.000 0.429 54 Y N 2.279 122.624 120.300 0.076 0.000 3.125 54 Y HA -0.165 4.384 4.550 -0.002 0.000 0.200 54 Y C -1.627 174.403 175.900 0.217 0.000 1.373 54 Y CA -0.192 57.940 58.100 0.052 0.000 1.180 54 Y CB -1.822 36.639 38.460 0.001 0.000 1.381 54 Y HN 0.581 nan 8.280 nan 0.000 0.501 55 P HA -0.186 nan 4.420 nan 0.000 0.217 55 P C 1.649 179.093 177.300 0.242 0.000 1.151 55 P CA 2.844 66.123 63.100 0.299 0.000 0.849 55 P CB 0.127 31.952 31.700 0.207 0.000 0.787 56 G N -1.097 107.768 108.800 0.108 0.000 4.766 56 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.314 56 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.314 56 G C 0.990 175.786 174.900 -0.172 0.000 1.427 56 G CA 0.991 45.907 45.100 -0.306 0.000 1.024 56 G HN 0.465 nan 8.290 nan 0.000 0.754 57 V N -0.926 118.855 119.914 -0.221 0.000 3.578 57 V HA 0.627 4.746 4.120 -0.002 0.000 0.290 57 V C 2.055 178.352 176.094 0.338 0.000 1.376 57 V CA 1.263 63.620 62.300 0.095 0.000 1.083 57 V CB -0.143 31.672 31.823 -0.013 0.000 0.911 57 V HN 2.668 nan 8.190 nan 0.000 0.433 58 G N 1.251 110.217 108.800 0.278 0.000 2.269 58 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.277 58 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.277 58 G C 0.674 175.743 174.900 0.282 0.000 1.008 58 G CA 1.212 46.489 45.100 0.296 0.000 0.774 58 G HN 0.578 nan 8.290 nan 0.000 0.511 59 I N -0.545 120.175 120.570 0.251 0.000 2.202 59 I HA -0.201 3.968 4.170 -0.002 0.000 0.242 59 I C 2.722 178.836 176.117 -0.004 0.000 1.091 59 I CA 2.045 63.470 61.300 0.208 0.000 1.368 59 I CB -0.287 37.898 38.000 0.308 0.000 1.058 59 I HN 0.473 nan 8.210 nan 0.000 0.410 60 Q N 0.806 120.504 119.800 -0.169 0.000 2.124 60 Q HA -0.193 4.145 4.340 -0.002 0.000 0.202 60 Q C 2.206 178.182 176.000 -0.041 0.000 0.977 60 Q CA 2.207 57.741 55.803 -0.449 0.000 0.850 60 Q CB 0.080 28.660 28.738 -0.264 0.000 0.901 60 Q HN 0.451 nan 8.270 nan 0.000 0.429 61 S N 0.571 116.256 115.700 -0.025 0.000 2.368 61 S HA -0.103 4.366 4.470 -0.002 0.000 0.224 61 S C 2.019 176.418 174.600 -0.336 0.000 1.029 61 S CA 0.956 59.014 58.200 -0.236 0.000 0.988 61 S CB -0.324 62.693 63.200 -0.306 0.000 0.838 61 S HN 0.570 nan 8.310 nan 0.000 0.462 62 A N 1.408 124.112 122.820 -0.193 0.000 1.929 62 A HA 0.085 4.404 4.320 -0.002 0.000 0.216 62 A C 2.093 179.661 177.584 -0.025 0.000 1.176 62 A CA 0.910 52.886 52.037 -0.100 0.000 0.628 62 A CB -0.615 18.478 19.000 0.155 0.000 0.816 62 A HN 0.465 nan 8.150 nan 0.000 0.444 63 I N -1.974 118.590 120.570 -0.011 0.000 2.202 63 I HA -0.182 3.987 4.170 -0.002 0.000 0.242 63 I C 2.337 178.355 176.117 -0.166 0.000 1.091 63 I CA 1.407 62.689 61.300 -0.029 0.000 1.368 63 I CB -0.348 37.691 38.000 0.065 0.000 1.058 63 I HN 0.442 nan 8.210 nan 0.000 0.410 64 F N 0.938 120.731 119.950 -0.262 0.000 2.069 64 F HA -0.339 4.186 4.527 -0.002 0.000 0.298 64 F C 2.571 178.207 175.800 -0.274 0.000 1.113 64 F CA 1.778 59.546 58.000 -0.387 0.000 1.214 64 F CB -0.576 38.398 39.000 -0.043 0.000 0.978 64 F HN -0.002 nan 8.300 nan 0.000 0.474 65 Y N 1.328 121.579 120.300 -0.083 0.000 2.128 65 Y HA -0.289 4.261 4.550 -0.001 0.000 0.284 65 Y C 2.243 178.007 175.900 -0.227 0.000 1.154 65 Y CA 2.430 60.450 58.100 -0.134 0.000 1.149 65 Y CB -1.004 37.305 38.460 -0.253 0.000 0.976 65 Y HN 0.178 nan 8.280 nan 0.000 0.505 66 N N -0.444 118.196 118.700 -0.100 0.000 2.205 66 N HA -0.181 4.558 4.740 -0.002 0.000 0.186 66 N C 1.555 176.853 175.510 -0.355 0.000 1.015 66 N CA 1.317 54.278 53.050 -0.148 0.000 0.862 66 N CB -0.080 38.360 38.487 -0.078 0.000 0.986 66 N HN 0.394 nan 8.380 nan 0.000 0.429 67 K N -0.528 119.513 120.400 -0.599 0.000 2.211 67 K HA -0.012 4.307 4.320 -0.002 0.000 0.201 67 K C 0.603 176.607 176.600 -0.992 0.000 1.052 67 K CA 0.869 56.624 56.287 -0.886 0.000 0.973 67 K CB 0.233 31.926 32.500 -1.344 0.000 0.766 67 K HN 0.361 nan 8.250 nan 0.000 0.466 68 Y N -1.186 118.717 120.300 -0.661 0.000 2.453 68 Y HA 0.175 4.724 4.550 -0.002 0.000 0.247 68 Y C 0.351 175.945 175.900 -0.510 0.000 1.124 68 Y CA -0.811 56.932 58.100 -0.595 0.000 1.243 68 Y CB 0.383 38.358 38.460 -0.809 0.000 1.213 68 Y HN -0.097 nan 8.280 nan 0.000 0.523 69 C N 3.454 122.376 119.300 -0.630 0.000 3.200 69 C HA -0.148 4.311 4.460 -0.002 0.000 0.263 69 C C -1.776 173.023 174.990 -0.317 0.000 1.345 69 C CA -1.075 57.477 59.018 -0.776 0.000 2.274 69 C CB -2.133 25.368 27.740 -0.398 0.000 1.459 69 C HN 0.304 nan 8.230 nan 0.000 0.501 70 P HA 0.064 nan 4.420 nan 0.000 0.271 70 P C 0.881 178.277 177.300 0.160 0.000 1.233 70 P CA 0.080 63.252 63.100 0.120 0.000 0.789 70 P CB 0.517 32.426 31.700 0.348 0.000 0.951 71 R N 0.464 121.040 120.500 0.127 0.000 2.096 71 R HA -0.119 4.220 4.340 -0.002 0.000 0.235 71 R C 0.857 177.244 176.300 0.146 0.000 1.127 71 R CA 1.434 57.597 56.100 0.104 0.000 0.968 71 R CB 0.168 30.496 30.300 0.046 0.000 0.861 71 R HN 0.588 nan 8.270 nan 0.000 0.440 72 Q N -0.849 119.064 119.800 0.189 0.000 2.313 72 Q HA 0.105 4.443 4.340 -0.002 0.000 0.255 72 Q C -2.277 173.909 176.000 0.310 0.000 0.944 72 Q CA -0.652 55.286 55.803 0.225 0.000 0.881 72 Q CB 1.437 30.256 28.738 0.135 0.000 1.375 72 Q HN 0.234 nan 8.270 nan 0.000 0.422 73 Y N 2.154 122.576 120.300 0.202 0.000 2.328 73 Y HA 0.555 5.104 4.550 -0.002 0.000 0.333 73 Y C -1.223 174.701 175.900 0.041 0.000 0.958 73 Y CA -0.299 57.889 58.100 0.147 0.000 1.167 73 Y CB 1.782 40.359 38.460 0.196 0.000 1.151 73 Y HN 0.586 nan 8.280 nan 0.000 0.470 74 S N 6.410 122.098 115.700 -0.020 0.000 2.473 74 S HA 0.591 5.060 4.470 -0.002 0.000 0.307 74 S C -1.385 173.145 174.600 -0.116 0.000 1.094 74 S CA -0.659 57.501 58.200 -0.066 0.000 1.070 74 S CB 1.154 64.219 63.200 -0.224 0.000 1.019 74 S HN 0.479 nan 8.310 nan 0.000 0.480 75 L N 3.029 124.247 121.223 -0.009 0.000 2.296 75 L HA 0.510 4.849 4.340 -0.002 0.000 0.286 75 L C -0.505 176.343 176.870 -0.036 0.000 1.023 75 L CA -0.140 54.707 54.840 0.012 0.000 0.812 75 L CB 0.830 42.941 42.059 0.085 0.000 1.223 75 L HN 0.546 nan 8.230 nan 0.000 0.421 76 L N 3.299 124.466 121.223 -0.092 0.000 2.297 76 L HA 0.443 4.782 4.340 -0.002 0.000 0.277 76 L C -0.223 176.524 176.870 -0.204 0.000 1.040 76 L CA -0.425 54.310 54.840 -0.175 0.000 0.867 76 L CB 1.095 42.999 42.059 -0.258 0.000 1.244 76 L HN 0.545 nan 8.230 nan 0.000 0.433 77 E N 2.719 122.862 120.200 -0.096 0.000 2.145 77 E HA 0.169 4.518 4.350 -0.002 0.000 0.270 77 E C 0.308 176.840 176.600 -0.112 0.000 0.906 77 E CA -0.266 56.114 56.400 -0.034 0.000 0.761 77 E CB 1.745 31.560 29.700 0.192 0.000 1.116 77 E HN 0.349 nan 8.360 nan 0.000 0.408 78 K N 3.359 123.684 120.400 -0.126 0.000 2.128 78 K HA 0.160 4.479 4.320 -0.002 0.000 0.202 78 K C -0.004 176.587 176.600 -0.015 0.000 1.050 78 K CA 0.181 56.404 56.287 -0.106 0.000 0.966 78 K CB 0.282 32.730 32.500 -0.085 0.000 0.759 78 K HN 0.358 nan 8.250 nan 0.000 0.454 79 R N 1.686 122.230 120.500 0.073 0.000 2.446 79 R HA -0.023 4.316 4.340 -0.002 0.000 0.314 79 R C 1.397 177.769 176.300 0.121 0.000 1.003 79 R CA 0.112 56.256 56.100 0.073 0.000 1.018 79 R CB 0.776 31.115 30.300 0.066 0.000 0.945 79 R HN 0.327 nan 8.270 nan 0.000 0.419 80 S N 1.739 117.507 115.700 0.114 0.000 2.359 80 S HA -0.280 4.189 4.470 -0.002 0.000 0.223 80 S C 2.006 176.708 174.600 0.170 0.000 1.039 80 S CA 1.593 59.888 58.200 0.159 0.000 1.042 80 S CB -0.478 62.790 63.200 0.113 0.000 0.915 80 S HN 0.708 nan 8.310 nan 0.000 0.439 81 S N 2.974 118.743 115.700 0.115 0.000 2.359 81 S HA -0.045 4.424 4.470 -0.002 0.000 0.224 81 S C 1.966 176.605 174.600 0.066 0.000 1.035 81 S CA 1.423 59.665 58.200 0.070 0.000 1.018 81 S CB -1.063 62.154 63.200 0.027 0.000 0.876 81 S HN 0.492 nan 8.310 nan 0.000 0.448 82 L N -0.450 120.798 121.223 0.041 0.000 2.093 82 L HA -0.017 4.322 4.340 -0.002 0.000 0.208 82 L C 2.672 179.646 176.870 0.175 0.000 1.085 82 L CA 1.592 56.468 54.840 0.059 0.000 0.755 82 L CB -0.649 41.397 42.059 -0.022 0.000 0.904 82 L HN 0.328 nan 8.230 nan 0.000 0.435 83 Y N 0.849 121.186 120.300 0.061 0.000 2.145 83 Y HA -0.273 4.276 4.550 -0.002 0.000 0.286 83 Y C 2.650 178.579 175.900 0.048 0.000 1.145 83 Y CA 1.581 59.711 58.100 0.049 0.000 1.148 83 Y CB -0.102 38.368 38.460 0.017 0.000 0.981 83 Y HN -0.079 nan 8.280 nan 0.000 0.507 84 K N 0.158 120.532 120.400 -0.044 0.000 2.057 84 K HA -0.196 4.123 4.320 -0.002 0.000 0.207 84 K C 2.207 178.738 176.600 -0.115 0.000 1.049 84 K CA 1.581 57.794 56.287 -0.124 0.000 0.931 84 K CB -1.148 31.361 32.500 0.014 0.000 0.714 84 K HN 0.429 nan 8.250 nan 0.000 0.440 85 F N 1.873 121.739 119.950 -0.141 0.000 2.046 85 F HA -0.226 4.299 4.527 -0.003 0.000 0.297 85 F C 2.033 177.727 175.800 -0.177 0.000 1.123 85 F CA 1.611 59.522 58.000 -0.147 0.000 1.199 85 F CB -0.604 38.320 39.000 -0.127 0.000 0.972 85 F HN -0.060 nan 8.300 nan 0.000 0.474 86 L N 0.388 121.489 121.223 -0.203 0.000 2.079 86 L HA -0.287 4.052 4.340 -0.002 0.000 0.210 86 L C 2.474 179.181 176.870 -0.272 0.000 1.081 86 L CA 1.575 56.285 54.840 -0.217 0.000 0.752 86 L CB -1.034 41.099 42.059 0.122 0.000 0.896 86 L HN 0.323 nan 8.230 nan 0.000 0.433 87 N N 0.119 118.605 118.700 -0.356 0.000 2.166 87 N HA -0.165 4.574 4.740 -0.002 0.000 0.186 87 N C 1.724 177.059 175.510 -0.291 0.000 1.019 87 N CA 1.537 54.370 53.050 -0.360 0.000 0.856 87 N CB 0.145 38.309 38.487 -0.537 0.000 0.993 87 N HN 0.369 nan 8.380 nan 0.000 0.426 88 A N 1.528 124.139 122.820 -0.349 0.000 1.843 88 A HA -0.034 4.285 4.320 -0.002 0.000 0.213 88 A C 2.187 179.527 177.584 -0.407 0.000 1.202 88 A CA 0.853 52.697 52.037 -0.321 0.000 0.607 88 A CB -0.364 18.459 19.000 -0.294 0.000 0.847 88 A HN 0.139 nan 8.150 nan 0.000 0.445 89 K N -0.706 119.291 120.400 -0.672 0.000 2.034 89 K HA -0.179 4.140 4.320 -0.002 0.000 0.214 89 K C 1.270 177.440 176.600 -0.717 0.000 1.051 89 K CA 1.829 57.611 56.287 -0.842 0.000 0.931 89 K CB -0.526 31.131 32.500 -1.405 0.000 0.715 89 K HN 0.580 nan 8.250 nan 0.000 0.446 90 F N 1.250 121.028 119.950 -0.287 0.000 2.692 90 F HA 0.102 4.629 4.527 -0.000 0.000 0.303 90 F C 0.685 176.374 175.800 -0.185 0.000 1.114 90 F CA -0.590 57.280 58.000 -0.217 0.000 1.361 90 F CB -0.069 38.804 39.000 -0.211 0.000 1.063 90 F HN 0.040 nan 8.300 nan 0.000 0.550 91 E N 0.771 120.918 120.200 -0.089 0.000 2.558 91 E HA 0.200 4.549 4.350 -0.002 0.000 0.255 91 E C 1.323 177.891 176.600 -0.053 0.000 0.968 91 E CA 1.055 57.408 56.400 -0.079 0.000 0.939 91 E CB 0.145 29.778 29.700 -0.112 0.000 0.921 91 E HN 0.509 nan 8.360 nan 0.000 0.477 92 G N 3.074 111.849 108.800 -0.042 0.000 2.199 92 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.254 92 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.254 92 G C 0.280 175.156 174.900 -0.040 0.000 0.982 92 G CA 0.376 45.453 45.100 -0.038 0.000 0.632 92 G HN 0.918 nan 8.290 nan 0.000 0.529 93 S N 0.164 115.839 115.700 -0.041 0.000 2.624 93 S HA 0.634 5.103 4.470 -0.002 0.000 0.263 93 S C -0.799 173.711 174.600 -0.150 0.000 1.287 93 S CA -0.312 57.834 58.200 -0.091 0.000 0.990 93 S CB 1.723 64.876 63.200 -0.078 0.000 0.950 93 S HN -0.004 nan 8.310 nan 0.000 0.561 94 P HA 0.196 nan 4.420 nan 0.000 0.233 94 P C -0.174 176.967 177.300 -0.265 0.000 1.167 94 P CA 0.337 63.288 63.100 -0.248 0.000 0.770 94 P CB -0.062 31.441 31.700 -0.329 0.000 0.837 95 L N 0.381 121.385 121.223 -0.366 0.000 2.453 95 L HA 0.070 4.409 4.340 -0.002 0.000 0.272 95 L C 0.836 177.645 176.870 -0.102 0.000 1.182 95 L CA 0.095 54.778 54.840 -0.261 0.000 0.858 95 L CB 0.042 41.852 42.059 -0.416 0.000 1.120 95 L HN 0.040 nan 8.230 nan 0.000 0.474 96 Q N 4.259 124.048 119.800 -0.018 0.000 2.340 96 Q HA 0.484 4.823 4.340 -0.002 0.000 0.259 96 Q C -1.111 174.902 176.000 0.022 0.000 0.964 96 Q CA -0.436 55.374 55.803 0.012 0.000 0.900 96 Q CB 1.042 29.805 28.738 0.042 0.000 1.228 96 Q HN 0.555 nan 8.270 nan 0.000 0.449 97 I N 6.246 126.840 120.570 0.040 0.000 2.354 97 I HA 0.329 4.497 4.170 -0.002 0.000 0.286 97 I C -0.719 175.524 176.117 0.209 0.000 1.007 97 I CA -0.633 60.728 61.300 0.103 0.000 1.167 97 I CB 0.955 38.995 38.000 0.066 0.000 1.320 97 I HN 0.494 nan 8.210 nan 0.000 0.458 98 L N 6.623 127.931 121.223 0.142 0.000 2.346 98 L HA 0.537 4.876 4.340 -0.002 0.000 0.274 98 L C -0.193 176.607 176.870 -0.117 0.000 1.007 98 L CA -0.992 53.868 54.840 0.034 0.000 0.818 98 L CB 1.882 43.898 42.059 -0.071 0.000 1.284 98 L HN 0.577 nan 8.230 nan 0.000 0.424 99 K N 2.564 122.682 120.400 -0.470 0.000 2.299 99 K HA 0.686 5.005 4.320 -0.002 0.000 0.268 99 K C -0.807 175.554 176.600 -0.398 0.000 1.075 99 K CA -0.658 55.215 56.287 -0.690 0.000 0.936 99 K CB 1.074 32.727 32.500 -1.412 0.000 1.228 99 K HN 0.630 nan 8.250 nan 0.000 0.454 100 R N 1.212 121.523 120.500 -0.315 0.000 2.710 100 R HA 0.148 4.487 4.340 -0.002 0.000 0.270 100 R C -1.577 174.540 176.300 -0.306 0.000 1.021 100 R CA -1.096 54.838 56.100 -0.276 0.000 0.889 100 R CB 1.466 31.603 30.300 -0.272 0.000 1.243 100 R HN 0.621 nan 8.270 nan 0.000 0.464 101 D N 2.433 122.683 120.400 -0.250 0.000 2.346 101 D HA 0.085 4.724 4.640 -0.002 0.000 0.260 101 D C -1.693 174.416 176.300 -0.318 0.000 1.252 101 D CA -1.785 52.064 54.000 -0.252 0.000 0.895 101 D CB 1.355 42.096 40.800 -0.098 0.000 1.097 101 D HN 0.120 nan 8.370 nan 0.000 0.489 102 P HA -0.051 nan 4.420 nan 0.000 0.226 102 P C -0.001 177.389 177.300 0.150 0.000 1.153 102 P CA 0.930 63.810 63.100 -0.366 0.000 0.777 102 P CB 0.007 31.235 31.700 -0.787 0.000 0.794 103 Y N -0.968 119.404 120.300 0.119 0.000 2.781 103 Y HA 0.326 4.875 4.550 -0.001 0.000 0.326 103 Y C 0.228 176.199 175.900 0.118 0.000 1.019 103 Y CA -1.048 57.146 58.100 0.156 0.000 1.372 103 Y CB 0.313 38.904 38.460 0.218 0.000 1.260 103 Y HN -0.130 nan 8.280 nan 0.000 0.546 104 D N -0.130 120.426 120.400 0.261 0.000 2.696 104 D HA -0.004 4.635 4.640 -0.002 0.000 0.251 104 D C 0.314 176.784 176.300 0.283 0.000 1.188 104 D CA -0.663 53.459 54.000 0.204 0.000 0.876 104 D CB 0.904 41.762 40.800 0.097 0.000 1.334 104 D HN 0.306 nan 8.370 nan 0.000 0.540 105 W N 3.438 124.816 121.300 0.131 0.000 2.325 105 W HA -0.219 4.440 4.660 -0.002 0.000 0.299 105 W C 1.061 177.698 176.519 0.198 0.000 1.215 105 W CA 1.605 59.068 57.345 0.196 0.000 1.244 105 W CB -0.191 29.323 29.460 0.089 0.000 1.140 105 W HN 0.391 nan 8.180 nan 0.000 0.523 106 S N 0.214 116.100 115.700 0.310 0.000 2.400 106 S HA -0.199 4.270 4.470 -0.002 0.000 0.232 106 S C 1.623 176.232 174.600 0.016 0.000 1.025 106 S CA 2.075 60.378 58.200 0.172 0.000 0.993 106 S CB -0.815 62.456 63.200 0.119 0.000 0.808 106 S HN 0.247 nan 8.310 nan 0.000 0.478 107 T N 1.327 115.821 114.554 -0.100 0.000 2.684 107 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 107 T C 1.484 175.939 174.700 -0.408 0.000 1.036 107 T CA 1.571 63.477 62.100 -0.322 0.000 1.148 107 T CB -0.489 68.054 68.868 -0.543 0.000 0.863 107 T HN 0.531 nan 8.240 nan 0.000 0.436 108 Y N 0.999 121.270 120.300 -0.048 0.000 2.220 108 Y HA -0.017 4.532 4.550 -0.002 0.000 0.291 108 Y C 3.031 178.884 175.900 -0.079 0.000 1.129 108 Y CA 0.816 58.866 58.100 -0.083 0.000 1.161 108 Y CB -0.646 37.745 38.460 -0.114 0.000 0.997 108 Y HN 0.176 nan 8.280 nan 0.000 0.522 109 S N 0.419 116.136 115.700 0.028 0.000 2.387 109 S HA -0.261 4.208 4.470 -0.002 0.000 0.230 109 S C 2.067 176.696 174.600 0.048 0.000 1.035 109 S CA 1.916 60.150 58.200 0.057 0.000 1.014 109 S CB -0.504 62.780 63.200 0.140 0.000 0.836 109 S HN 0.615 nan 8.310 nan 0.000 0.466 110 N N 0.003 118.710 118.700 0.012 0.000 2.305 110 N HA -0.015 4.724 4.740 -0.002 0.000 0.179 110 N C 1.744 177.245 175.510 -0.016 0.000 1.019 110 N CA 0.893 53.941 53.050 -0.003 0.000 0.869 110 N CB -0.316 38.158 38.487 -0.022 0.000 1.000 110 N HN 0.356 nan 8.380 nan 0.000 0.431 111 L N 1.246 122.442 121.223 -0.046 0.000 2.156 111 L HA 0.126 4.465 4.340 -0.002 0.000 0.208 111 L C 2.150 179.038 176.870 0.030 0.000 1.095 111 L CA 0.876 55.697 54.840 -0.032 0.000 0.770 111 L CB -0.327 41.674 42.059 -0.097 0.000 0.914 111 L HN 0.207 nan 8.230 nan 0.000 0.439 112 I N -1.564 119.039 120.570 0.056 0.000 2.522 112 I HA -0.115 4.054 4.170 -0.002 0.000 0.240 112 I C 1.892 178.042 176.117 0.056 0.000 1.078 112 I CA 0.598 61.946 61.300 0.080 0.000 1.422 112 I CB -0.259 37.823 38.000 0.137 0.000 1.188 112 I HN 0.150 nan 8.210 nan 0.000 0.442 113 D N 1.090 121.527 120.400 0.063 0.000 2.087 113 D HA -0.146 4.493 4.640 -0.002 0.000 0.201 113 D C 1.970 178.290 176.300 0.033 0.000 0.980 113 D CA 1.382 55.412 54.000 0.050 0.000 0.849 113 D CB -0.361 40.476 40.800 0.060 0.000 1.001 113 D HN 0.319 nan 8.370 nan 0.000 0.452 114 E N 0.536 120.756 120.200 0.033 0.000 2.012 114 E HA -0.160 4.189 4.350 -0.002 0.000 0.197 114 E C 1.934 178.542 176.600 0.013 0.000 1.007 114 E CA 1.015 57.428 56.400 0.023 0.000 0.816 114 E CB 0.111 29.825 29.700 0.023 0.000 0.762 114 E HN 0.151 nan 8.360 nan 0.000 0.451 115 E N -0.198 120.007 120.200 0.008 0.000 2.442 115 E HA 0.027 4.376 4.350 -0.002 0.000 0.195 115 E C 0.167 176.768 176.600 0.001 0.000 1.030 115 E CA 0.097 56.498 56.400 0.002 0.000 0.869 115 E CB 0.319 30.017 29.700 -0.004 0.000 0.857 115 E HN 0.139 nan 8.360 nan 0.000 0.505 116 R N -0.190 120.312 120.500 0.004 0.000 3.770 116 R HA -0.203 4.136 4.340 -0.002 0.000 0.305 116 R C 1.160 177.455 176.300 -0.010 0.000 1.184 116 R CA 0.584 56.678 56.100 -0.010 0.000 0.823 116 R CB -2.882 27.408 30.300 -0.017 0.000 1.285 116 R HN 0.313 nan 8.270 nan 0.000 0.499 117 I N -0.961 119.619 120.570 0.016 0.000 2.439 117 I HA -0.095 4.074 4.170 -0.002 0.000 0.251 117 I C 0.908 177.080 176.117 0.092 0.000 1.139 117 I CA 1.229 62.552 61.300 0.037 0.000 1.438 117 I CB 0.036 38.056 38.000 0.033 0.000 1.085 117 I HN 0.064 nan 8.210 nan 0.000 0.427 118 F N 1.277 121.163 119.950 -0.107 0.000 2.831 118 F HA 0.508 5.034 4.527 -0.001 0.000 0.346 118 F C -0.967 174.700 175.800 -0.222 0.000 1.224 118 F CA -0.888 57.017 58.000 -0.158 0.000 1.048 118 F CB 1.391 40.297 39.000 -0.157 0.000 1.339 118 F HN -0.362 nan 8.300 nan 0.000 0.514 119 V N 8.238 127.816 119.914 -0.559 0.000 2.447 119 V HA 0.688 4.807 4.120 -0.002 0.000 0.292 119 V C -2.673 172.962 176.094 -0.765 0.000 1.021 119 V CA -2.007 59.988 62.300 -0.509 0.000 0.850 119 V CB 1.449 33.147 31.823 -0.208 0.000 1.005 119 V HN 0.580 nan 8.190 nan 0.000 0.426 120 P HA 0.277 nan 4.420 nan 0.000 0.274 120 P C -0.750 176.220 177.300 -0.551 0.000 1.246 120 P CA -0.196 62.206 63.100 -1.163 0.000 0.795 120 P CB 0.551 30.939 31.700 -2.186 0.000 1.006 121 E N 0.747 120.751 120.200 -0.325 0.000 2.152 121 E HA 0.203 4.552 4.350 -0.002 0.000 0.285 121 E C -0.686 175.957 176.600 0.073 0.000 1.043 121 E CA -0.536 55.815 56.400 -0.081 0.000 0.839 121 E CB 0.536 30.205 29.700 -0.051 0.000 1.069 121 E HN 0.094 nan 8.360 nan 0.000 0.399 122 V N 4.708 124.727 119.914 0.175 0.000 2.715 122 V HA 0.056 4.175 4.120 -0.002 0.000 0.299 122 V C 0.314 176.483 176.094 0.124 0.000 1.054 122 V CA 0.303 62.728 62.300 0.210 0.000 1.077 122 V CB 1.219 33.100 31.823 0.096 0.000 0.972 122 V HN 0.763 nan 8.190 nan 0.000 0.484 123 Q N 1.390 121.267 119.800 0.129 0.000 2.553 123 Q HA 0.442 4.781 4.340 -0.002 0.000 0.293 123 Q C -0.767 175.314 176.000 0.135 0.000 1.038 123 Q CA -0.849 55.034 55.803 0.133 0.000 0.777 123 Q CB 2.172 30.997 28.738 0.145 0.000 1.487 123 Q HN 0.788 nan 8.270 nan 0.000 0.426 124 S N -0.002 115.813 115.700 0.191 0.000 2.488 124 S HA 0.054 4.523 4.470 -0.002 0.000 0.278 124 S C 0.655 175.377 174.600 0.203 0.000 1.259 124 S CA -0.340 57.954 58.200 0.156 0.000 1.061 124 S CB 0.437 63.704 63.200 0.112 0.000 0.910 124 S HN 0.643 nan 8.310 nan 0.000 0.491 125 S N 0.851 116.617 115.700 0.109 0.000 3.110 125 S HA -0.035 4.434 4.470 -0.002 0.000 0.253 125 S C 0.700 175.363 174.600 0.105 0.000 1.074 125 S CA 0.051 58.305 58.200 0.089 0.000 1.201 125 S CB -0.707 62.514 63.200 0.035 0.000 0.889 125 S HN 0.880 nan 8.310 nan 0.000 0.490 126 D N 0.458 120.975 120.400 0.194 0.000 2.369 126 D HA -0.008 4.631 4.640 -0.002 0.000 0.211 126 D C 0.485 176.923 176.300 0.231 0.000 1.077 126 D CA -0.081 54.007 54.000 0.146 0.000 0.842 126 D CB -0.147 40.696 40.800 0.072 0.000 0.947 126 D HN 0.736 nan 8.370 nan 0.000 0.509 127 H N -1.148 117.935 119.070 0.023 0.000 3.068 127 H HA 0.328 4.883 4.556 -0.002 0.000 0.342 127 H C -1.071 174.273 175.328 0.027 0.000 1.284 127 H CA -1.186 54.873 56.048 0.019 0.000 1.181 127 H CB -0.064 29.703 29.762 0.007 0.000 1.898 127 H HN -0.274 nan 8.280 nan 0.000 0.540 128 I N 2.137 122.616 120.570 -0.152 0.000 2.741 128 I HA -0.104 4.065 4.170 -0.002 0.000 0.288 128 I C 1.276 177.164 176.117 -0.382 0.000 1.192 128 I CA 0.674 61.856 61.300 -0.196 0.000 1.426 128 I CB -0.505 37.424 38.000 -0.119 0.000 1.367 128 I HN 0.653 nan 8.210 nan 0.000 0.563 129 N N 4.755 123.308 118.700 -0.245 0.000 2.292 129 N HA -0.109 4.630 4.740 -0.002 0.000 0.258 129 N C 0.070 175.544 175.510 -0.059 0.000 1.261 129 N CA 0.078 53.039 53.050 -0.148 0.000 0.845 129 N CB 0.442 38.968 38.487 0.066 0.000 1.064 129 N HN 0.630 nan 8.380 nan 0.000 0.471 130 D N 2.413 122.804 120.400 -0.015 0.000 2.463 130 D HA 0.110 4.749 4.640 -0.002 0.000 0.224 130 D C -0.013 176.465 176.300 0.296 0.000 1.174 130 D CA 0.143 54.184 54.000 0.067 0.000 0.829 130 D CB 0.315 41.125 40.800 0.017 0.000 0.993 130 D HN 0.478 nan 8.370 nan 0.000 0.497 131 K N -0.767 119.802 120.400 0.282 0.000 2.585 131 K HA 0.148 4.467 4.320 -0.002 0.000 0.210 131 K C -0.843 175.891 176.600 0.224 0.000 1.294 131 K CA -0.379 56.035 56.287 0.212 0.000 1.025 131 K CB 1.325 33.885 32.500 0.100 0.000 1.076 131 K HN 0.008 nan 8.250 nan 0.000 0.613 132 F N 2.080 122.063 119.950 0.056 0.000 2.536 132 F HA 0.526 5.052 4.527 -0.002 0.000 0.322 132 F C -1.728 174.064 175.800 -0.013 0.000 1.144 132 F CA -2.006 55.963 58.000 -0.052 0.000 0.924 132 F CB 1.280 40.195 39.000 -0.141 0.000 1.181 132 F HN -0.199 nan 8.300 nan 0.000 0.438 133 L N 4.929 125.944 121.223 -0.347 0.000 2.401 133 L HA 0.807 5.146 4.340 -0.002 0.000 0.266 133 L C -1.168 175.340 176.870 -0.603 0.000 0.991 133 L CA 0.099 54.641 54.840 -0.497 0.000 0.818 133 L CB 2.533 44.273 42.059 -0.532 0.000 1.321 133 L HN 0.605 nan 8.230 nan 0.000 0.413 134 T N 3.687 117.926 114.554 -0.524 0.000 2.881 134 T HA 0.710 5.059 4.350 -0.002 0.000 0.290 134 T C -1.091 173.520 174.700 -0.148 0.000 1.000 134 T CA -0.409 61.467 62.100 -0.373 0.000 0.978 134 T CB 1.690 70.305 68.868 -0.421 0.000 0.997 134 T HN 0.383 nan 8.240 nan 0.000 0.443 135 V N 2.073 121.937 119.914 -0.084 0.000 2.628 135 V HA 0.963 5.082 4.120 -0.002 0.000 0.306 135 V C -0.234 175.990 176.094 0.217 0.000 1.045 135 V CA -0.743 61.591 62.300 0.057 0.000 0.905 135 V CB 1.645 33.499 31.823 0.051 0.000 0.997 135 V HN 1.131 nan 8.190 nan 0.000 0.436 136 A N 3.099 126.107 122.820 0.313 0.000 2.574 136 A HA 0.680 4.999 4.320 -0.002 0.000 0.297 136 A C -1.128 176.766 177.584 0.517 0.000 1.062 136 A CA -0.660 51.667 52.037 0.483 0.000 0.686 136 A CB 1.724 21.147 19.000 0.705 0.000 1.285 136 A HN 0.668 nan 8.150 nan 0.000 0.403 137 N N 1.525 120.610 118.700 0.642 0.000 2.424 137 N HA 0.455 5.194 4.740 -0.002 0.000 0.271 137 N C -0.910 175.024 175.510 0.707 0.000 0.985 137 N CA -0.080 53.343 53.050 0.622 0.000 0.921 137 N CB 1.656 40.482 38.487 0.564 0.000 1.149 137 N HN 0.335 nan 8.380 nan 0.000 0.492 138 V N 3.043 123.219 119.914 0.437 0.000 2.838 138 V HA 0.041 4.160 4.120 -0.002 0.000 0.363 138 V C 1.622 177.705 176.094 -0.019 0.000 1.324 138 V CA -0.129 62.344 62.300 0.289 0.000 1.220 138 V CB -0.008 31.918 31.823 0.172 0.000 1.328 138 V HN 0.819 nan 8.190 nan 0.000 0.595 139 T N -2.346 112.114 114.554 -0.157 0.000 3.055 139 T HA 0.108 4.457 4.350 -0.002 0.000 0.265 139 T C 1.286 175.637 174.700 -0.583 0.000 1.111 139 T CA 0.808 62.732 62.100 -0.294 0.000 1.118 139 T CB 0.225 68.958 68.868 -0.226 0.000 0.909 139 T HN 0.484 nan 8.240 nan 0.000 0.501 140 G N 0.922 108.967 108.800 -1.259 0.000 2.525 140 G HA2 0.362 4.321 3.960 -0.002 0.000 0.276 140 G HA3 0.362 4.321 3.960 -0.002 0.000 0.276 140 G C -0.524 174.129 174.900 -0.412 0.000 1.388 140 G CA -0.865 43.587 45.100 -1.081 0.000 1.050 140 G HN 0.534 nan 8.290 nan 0.000 0.520 141 E N -0.554 119.525 120.200 -0.202 0.000 2.384 141 E HA 0.377 4.726 4.350 -0.002 0.000 0.266 141 E C 0.951 177.544 176.600 -0.011 0.000 1.012 141 E CA 0.740 57.107 56.400 -0.055 0.000 0.901 141 E CB 0.679 30.399 29.700 0.034 0.000 0.967 141 E HN 0.934 nan 8.360 nan 0.000 0.435 142 G N 2.428 111.225 108.800 -0.006 0.000 2.147 142 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.244 142 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.244 142 G C 0.996 175.903 174.900 0.012 0.000 1.005 142 G CA 0.628 45.737 45.100 0.016 0.000 0.713 142 G HN 0.613 nan 8.290 nan 0.000 0.515 143 S N -0.429 115.259 115.700 -0.019 0.000 2.400 143 S HA -0.114 4.355 4.470 -0.002 0.000 0.232 143 S C 1.724 176.316 174.600 -0.013 0.000 1.025 143 S CA 1.701 59.891 58.200 -0.018 0.000 0.993 143 S CB -0.257 62.913 63.200 -0.050 0.000 0.808 143 S HN 0.676 nan 8.310 nan 0.000 0.478 144 E N 1.305 121.494 120.200 -0.019 0.000 2.150 144 E HA -0.031 4.318 4.350 -0.002 0.000 0.193 144 E C 2.272 178.869 176.600 -0.005 0.000 0.985 144 E CA 0.876 57.264 56.400 -0.020 0.000 0.814 144 E CB -0.512 29.169 29.700 -0.031 0.000 0.752 144 E HN 0.741 nan 8.360 nan 0.000 0.466 145 G N 1.229 110.032 108.800 0.004 0.000 2.396 145 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.214 145 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.214 145 G C 1.608 176.524 174.900 0.027 0.000 1.166 145 G CA 0.038 45.146 45.100 0.013 0.000 0.793 145 G HN 0.050 nan 8.290 nan 0.000 0.533 146 L N 0.724 121.964 121.223 0.028 0.000 2.079 146 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 146 L C 2.677 179.612 176.870 0.108 0.000 1.081 146 L CA 0.566 55.421 54.840 0.025 0.000 0.752 146 L CB -0.342 41.699 42.059 -0.030 0.000 0.896 146 L HN 0.131 nan 8.230 nan 0.000 0.433 147 I N -1.215 119.404 120.570 0.082 0.000 2.439 147 I HA -0.229 3.940 4.170 -0.002 0.000 0.251 147 I C 2.508 178.704 176.117 0.133 0.000 1.139 147 I CA 1.276 62.636 61.300 0.100 0.000 1.438 147 I CB -0.842 37.156 38.000 -0.004 0.000 1.085 147 I HN 0.314 nan 8.210 nan 0.000 0.427 148 M N 0.369 120.018 119.600 0.082 0.000 2.117 148 M HA -0.190 4.289 4.480 -0.002 0.000 0.262 148 M C 2.254 178.621 176.300 0.112 0.000 1.065 148 M CA 1.679 57.027 55.300 0.079 0.000 1.114 148 M CB -0.891 31.729 32.600 0.034 0.000 1.361 148 M HN 0.328 nan 8.290 nan 0.000 0.408 149 Q N -1.595 118.260 119.800 0.092 0.000 2.079 149 Q HA -0.220 4.119 4.340 -0.002 0.000 0.200 149 Q C 2.001 178.062 176.000 0.101 0.000 0.974 149 Q CA 1.293 57.132 55.803 0.059 0.000 0.840 149 Q CB -0.289 28.442 28.738 -0.011 0.000 0.898 149 Q HN 0.553 nan 8.270 nan 0.000 0.430 150 W N 1.191 122.463 121.300 -0.046 0.000 2.333 150 W HA -0.228 4.431 4.660 -0.002 0.000 0.316 150 W C 1.712 178.300 176.519 0.115 0.000 1.215 150 W CA 1.060 58.424 57.345 0.033 0.000 1.278 150 W CB -0.338 29.162 29.460 0.066 0.000 1.154 150 W HN 0.195 nan 8.180 nan 0.000 0.486 151 L N 1.346 122.805 121.223 0.393 0.000 2.013 151 L HA -0.266 4.073 4.340 -0.002 0.000 0.212 151 L C 2.936 179.934 176.870 0.213 0.000 1.073 151 L CA 2.609 57.620 54.840 0.284 0.000 0.753 151 L CB -1.953 40.258 42.059 0.253 0.000 0.890 151 L HN 0.129 nan 8.230 nan 0.000 0.432 152 S N -1.537 114.282 115.700 0.199 0.000 2.387 152 S HA -0.250 4.219 4.470 -0.002 0.000 0.230 152 S C 2.186 176.833 174.600 0.077 0.000 1.035 152 S CA 1.583 59.874 58.200 0.152 0.000 1.014 152 S CB -1.188 62.090 63.200 0.129 0.000 0.836 152 S HN 0.483 nan 8.310 nan 0.000 0.466 153 C N 1.080 120.455 119.300 0.125 0.000 2.432 153 C HA 0.226 4.685 4.460 -0.002 0.000 0.280 153 C C 2.569 177.572 174.990 0.022 0.000 1.353 153 C CA 0.204 59.345 59.018 0.206 0.000 1.766 153 C CB -1.479 26.535 27.740 0.455 0.000 1.924 153 C HN 0.633 nan 8.230 nan 0.000 0.509 154 I N 1.371 121.763 120.570 -0.296 0.000 2.202 154 I HA -0.068 4.101 4.170 -0.002 0.000 0.242 154 I C 2.796 178.597 176.117 -0.528 0.000 1.091 154 I CA 1.730 62.662 61.300 -0.614 0.000 1.368 154 I CB -1.027 36.620 38.000 -0.589 0.000 1.058 154 I HN 0.406 nan 8.210 nan 0.000 0.410 155 G N 1.189 109.487 108.800 -0.837 0.000 2.446 155 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 155 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 155 G C 1.235 175.956 174.900 -0.298 0.000 1.168 155 G CA 1.299 45.688 45.100 -1.184 0.000 0.771 155 G HN 0.476 nan 8.290 nan 0.000 0.551 156 N N -0.441 118.191 118.700 -0.115 0.000 2.280 156 N HA 0.199 4.938 4.740 -0.002 0.000 0.192 156 N C 0.252 175.790 175.510 0.046 0.000 1.109 156 N CA 0.065 53.120 53.050 0.009 0.000 0.855 156 N CB 0.359 38.882 38.487 0.060 0.000 0.974 156 N HN 0.019 nan 8.380 nan 0.000 0.482 157 K N 0.080 120.513 120.400 0.054 0.000 3.230 157 K HA -0.145 4.174 4.320 -0.002 0.000 0.285 157 K C -0.849 175.866 176.600 0.192 0.000 1.196 157 K CA 0.348 56.708 56.287 0.122 0.000 0.838 157 K CB -1.957 30.573 32.500 0.051 0.000 1.262 157 K HN 0.337 nan 8.250 nan 0.000 0.492 158 N N -0.634 118.231 118.700 0.275 0.000 2.366 158 N HA 0.239 4.978 4.740 -0.002 0.000 0.277 158 N C 1.083 176.844 175.510 0.418 0.000 1.275 158 N CA 0.184 53.468 53.050 0.390 0.000 0.964 158 N CB -0.019 38.795 38.487 0.544 0.000 1.167 158 N HN 0.193 nan 8.380 nan 0.000 0.568 159 W N -0.086 121.211 121.300 -0.006 0.000 1.582 159 W HA -0.375 4.283 4.660 -0.002 0.000 0.258 159 W C 1.202 177.604 176.519 -0.195 0.000 0.943 159 W CA 1.233 58.345 57.345 -0.388 0.000 0.943 159 W CB -1.211 28.034 29.460 -0.359 0.000 0.885 159 W HN 0.433 nan 8.180 nan 0.000 0.566 160 L N 0.723 121.544 121.223 -0.669 0.000 2.456 160 L HA -0.148 4.191 4.340 -0.002 0.000 0.224 160 L C 1.859 178.623 176.870 -0.177 0.000 1.148 160 L CA 1.153 55.666 54.840 -0.545 0.000 0.825 160 L CB -0.725 40.565 42.059 -1.283 0.000 0.937 160 L HN 0.368 nan 8.230 nan 0.000 0.450 161 Y N 0.015 120.367 120.300 0.086 0.000 2.529 161 Y HA -0.034 4.515 4.550 -0.002 0.000 0.290 161 Y C 2.346 178.277 175.900 0.051 0.000 1.177 161 Y CA 0.004 58.176 58.100 0.119 0.000 1.305 161 Y CB -0.233 38.305 38.460 0.131 0.000 1.047 161 Y HN 0.223 nan 8.280 nan 0.000 0.522 162 R N -0.829 119.677 120.500 0.009 0.000 2.323 162 R HA -0.000 4.339 4.340 -0.002 0.000 0.198 162 R C 0.227 176.293 176.300 -0.391 0.000 0.988 162 R CA 0.845 56.821 56.100 -0.208 0.000 1.041 162 R CB -0.738 29.356 30.300 -0.343 0.000 0.926 162 R HN 0.250 nan 8.270 nan 0.000 0.476 163 F N 0.688 120.659 119.950 0.035 0.000 2.695 163 F HA 0.406 4.932 4.527 -0.002 0.000 0.303 163 F C 1.308 177.149 175.800 0.069 0.000 1.091 163 F CA 0.567 58.586 58.000 0.031 0.000 1.300 163 F CB 1.132 40.152 39.000 0.034 0.000 1.071 163 F HN 0.362 nan 8.300 nan 0.000 0.578 164 G N 0.366 109.287 108.800 0.203 0.000 2.318 164 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.367 164 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.367 164 G C -0.978 174.037 174.900 0.192 0.000 1.260 164 G CA -1.193 44.000 45.100 0.155 0.000 1.055 164 G HN -0.032 nan 8.290 nan 0.000 0.484 165 K N 1.197 121.672 120.400 0.125 0.000 2.150 165 K HA 0.419 4.738 4.320 -0.002 0.000 0.261 165 K C 0.552 177.226 176.600 0.124 0.000 1.127 165 K CA -0.081 56.296 56.287 0.150 0.000 0.989 165 K CB 0.906 33.456 32.500 0.085 0.000 1.475 165 K HN 0.912 nan 8.250 nan 0.000 0.391 166 V N 0.227 120.249 119.914 0.179 0.000 2.461 166 V HA 0.269 4.388 4.120 -0.002 0.000 0.275 166 V C 0.212 176.346 176.094 0.068 0.000 1.047 166 V CA -0.935 61.388 62.300 0.038 0.000 0.955 166 V CB 1.030 32.739 31.823 -0.191 0.000 0.988 166 V HN 0.537 nan 8.190 nan 0.000 0.471 167 K N 5.253 125.682 120.400 0.050 0.000 2.295 167 K HA 0.506 4.825 4.320 -0.002 0.000 0.270 167 K C -0.667 175.944 176.600 0.018 0.000 1.011 167 K CA -0.285 56.051 56.287 0.081 0.000 0.953 167 K CB 0.600 33.192 32.500 0.153 0.000 0.956 167 K HN 0.903 nan 8.250 nan 0.000 0.477 168 M N 4.978 124.604 119.600 0.043 0.000 2.322 168 M HA 0.252 4.731 4.480 -0.002 0.000 0.286 168 M C -1.551 174.732 176.300 -0.028 0.000 1.111 168 M CA -0.974 54.334 55.300 0.014 0.000 0.941 168 M CB 1.793 34.465 32.600 0.120 0.000 1.671 168 M HN 0.364 nan 8.290 nan 0.000 0.470 169 L N 4.583 125.780 121.223 -0.043 0.000 2.272 169 L HA 0.616 4.955 4.340 -0.002 0.000 0.289 169 L C -0.823 175.975 176.870 -0.119 0.000 1.032 169 L CA -0.450 54.330 54.840 -0.102 0.000 0.810 169 L CB 0.827 42.847 42.059 -0.065 0.000 1.205 169 L HN 0.572 nan 8.230 nan 0.000 0.422 170 L N 2.896 123.985 121.223 -0.224 0.000 2.362 170 L HA 0.502 4.841 4.340 -0.002 0.000 0.275 170 L C -0.549 176.179 176.870 -0.236 0.000 0.998 170 L CA -0.145 54.584 54.840 -0.186 0.000 0.820 170 L CB 1.829 43.709 42.059 -0.298 0.000 1.270 170 L HN 0.414 nan 8.230 nan 0.000 0.415 171 W N 5.494 126.805 121.300 0.019 0.000 2.381 171 W HA 0.770 5.430 4.660 -0.000 0.000 0.329 171 W C 0.192 176.702 176.519 -0.015 0.000 1.157 171 W CA -0.337 57.019 57.345 0.018 0.000 1.240 171 W CB 1.304 30.798 29.460 0.056 0.000 1.199 171 W HN 0.451 nan 8.180 nan 0.000 0.579 172 M N 1.544 121.276 119.600 0.220 0.000 2.853 172 M HA 0.406 4.885 4.480 -0.002 0.000 0.273 172 M C -3.026 173.316 176.300 0.070 0.000 1.128 172 M CA -2.090 53.261 55.300 0.085 0.000 0.814 172 M CB 1.953 34.556 32.600 0.005 0.000 1.667 172 M HN -0.044 nan 8.290 nan 0.000 0.519 173 P HA 0.066 nan 4.420 nan 0.000 0.269 173 P C 0.520 177.842 177.300 0.036 0.000 1.209 173 P CA 0.253 63.359 63.100 0.009 0.000 0.776 173 P CB 0.913 32.594 31.700 -0.031 0.000 0.876 174 S N 1.398 117.132 115.700 0.057 0.000 2.399 174 S HA -0.178 4.291 4.470 -0.002 0.000 0.231 174 S C 1.789 176.436 174.600 0.079 0.000 1.022 174 S CA 1.923 60.194 58.200 0.119 0.000 0.983 174 S CB -1.874 61.401 63.200 0.126 0.000 0.803 174 S HN 0.641 nan 8.310 nan 0.000 0.480 175 T N -0.956 113.603 114.554 0.008 0.000 2.867 175 T HA -0.086 4.263 4.350 -0.002 0.000 0.268 175 T C 1.839 176.501 174.700 -0.064 0.000 1.057 175 T CA 1.796 63.868 62.100 -0.047 0.000 1.136 175 T CB -1.342 67.496 68.868 -0.049 0.000 0.874 175 T HN 0.404 nan 8.240 nan 0.000 0.466 176 T N 1.760 116.292 114.554 -0.035 0.000 2.857 176 T HA 0.255 4.604 4.350 -0.002 0.000 0.266 176 T C 2.416 177.098 174.700 -0.030 0.000 1.048 176 T CA 1.010 63.085 62.100 -0.041 0.000 1.139 176 T CB -0.680 68.167 68.868 -0.034 0.000 0.874 176 T HN 0.597 nan 8.240 nan 0.000 0.455 177 A N 1.708 124.543 122.820 0.024 0.000 2.015 177 A HA -0.051 4.268 4.320 -0.002 0.000 0.219 177 A C 2.334 179.953 177.584 0.060 0.000 1.163 177 A CA 0.966 53.064 52.037 0.102 0.000 0.646 177 A CB -0.327 18.805 19.000 0.221 0.000 0.806 177 A HN 0.382 nan 8.150 nan 0.000 0.448 178 R N -0.324 120.057 120.500 -0.198 0.000 2.119 178 R HA -0.020 4.319 4.340 -0.002 0.000 0.222 178 R C 1.979 178.083 176.300 -0.326 0.000 1.088 178 R CA 1.310 57.028 56.100 -0.636 0.000 0.984 178 R CB -0.216 29.694 30.300 -0.650 0.000 0.884 178 R HN 0.470 nan 8.270 nan 0.000 0.447 179 K N 0.644 120.932 120.400 -0.187 0.000 2.031 179 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 179 K C 2.070 178.623 176.600 -0.078 0.000 1.049 179 K CA 0.734 56.941 56.287 -0.134 0.000 0.939 179 K CB -0.202 32.230 32.500 -0.114 0.000 0.717 179 K HN -0.024 nan 8.250 nan 0.000 0.438 180 L N 1.380 122.573 121.223 -0.050 0.000 1.989 180 L HA -0.168 4.171 4.340 -0.002 0.000 0.211 180 L C 1.646 178.537 176.870 0.035 0.000 1.071 180 L CA 1.801 56.635 54.840 -0.011 0.000 0.749 180 L CB -0.258 41.794 42.059 -0.013 0.000 0.890 180 L HN 0.130 nan 8.230 nan 0.000 0.431 181 L N -0.151 121.118 121.223 0.077 0.000 2.591 181 L HA 0.249 4.588 4.340 -0.002 0.000 0.228 181 L C 1.202 178.175 176.870 0.172 0.000 1.133 181 L CA -0.058 54.904 54.840 0.203 0.000 0.880 181 L CB -0.799 41.502 42.059 0.403 0.000 1.033 181 L HN 0.272 nan 8.230 nan 0.000 0.450 182 A N 0.767 123.608 122.820 0.034 0.000 2.565 182 A HA 0.178 4.497 4.320 -0.002 0.000 0.237 182 A C 0.343 177.953 177.584 0.044 0.000 1.053 182 A CA 0.178 52.216 52.037 0.001 0.000 0.755 182 A CB 0.107 19.074 19.000 -0.055 0.000 0.980 182 A HN 0.214 nan 8.150 nan 0.000 0.506 183 R N 1.403 121.925 120.500 0.037 0.000 2.607 183 R HA 0.539 4.877 4.340 -0.002 0.000 0.261 183 R C -2.717 173.597 176.300 0.022 0.000 1.051 183 R CA -2.129 53.993 56.100 0.036 0.000 1.110 183 R CB 0.061 30.374 30.300 0.022 0.000 1.158 183 R HN 0.411 nan 8.270 nan 0.000 0.543 184 P HA 0.062 nan 4.420 nan 0.000 0.264 184 P C 0.257 177.558 177.300 0.002 0.000 1.183 184 P CA 1.262 64.370 63.100 0.013 0.000 0.763 184 P CB 0.619 32.320 31.700 0.002 0.000 0.807 185 G N 2.061 110.862 108.800 0.002 0.000 2.336 185 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.233 185 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.233 185 G C 0.317 175.224 174.900 0.012 0.000 1.053 185 G CA -0.093 45.006 45.100 -0.001 0.000 0.625 185 G HN 0.463 nan 8.290 nan 0.000 0.511 186 M N 0.559 120.167 119.600 0.014 0.000 2.250 186 M HA 0.211 4.690 4.480 -0.002 0.000 0.325 186 M C 1.492 177.830 176.300 0.063 0.000 1.084 186 M CA 0.383 55.699 55.300 0.026 0.000 1.161 186 M CB 0.399 33.001 32.600 0.003 0.000 1.481 186 M HN 0.368 nan 8.290 nan 0.000 0.449 187 H N 0.383 119.426 119.070 -0.046 0.000 2.457 187 H HA -0.075 4.480 4.556 -0.002 0.000 0.294 187 H C 1.319 176.612 175.328 -0.057 0.000 1.064 187 H CA 1.491 57.510 56.048 -0.048 0.000 1.330 187 H CB 0.563 30.296 29.762 -0.048 0.000 1.395 187 H HN 0.755 nan 8.280 nan 0.000 0.541 188 S N 0.581 116.211 115.700 -0.116 0.000 2.489 188 S HA 0.018 4.487 4.470 -0.002 0.000 0.228 188 S C 0.986 175.505 174.600 -0.135 0.000 0.995 188 S CA -0.181 57.901 58.200 -0.197 0.000 0.934 188 S CB 0.027 63.114 63.200 -0.189 0.000 0.771 188 S HN 0.203 nan 8.310 nan 0.000 0.522 189 R N 2.813 123.270 120.500 -0.072 0.000 2.494 189 R HA 0.235 4.574 4.340 -0.002 0.000 0.291 189 R C -0.139 176.126 176.300 -0.059 0.000 0.953 189 R CA 0.476 56.551 56.100 -0.041 0.000 1.098 189 R CB -0.377 29.921 30.300 -0.002 0.000 0.911 189 R HN 0.239 nan 8.270 nan 0.000 0.407 190 S N 1.538 117.201 115.700 -0.061 0.000 2.705 190 S HA 0.183 4.652 4.470 -0.002 0.000 0.280 190 S C 0.648 175.191 174.600 -0.095 0.000 1.174 190 S CA -0.822 57.328 58.200 -0.083 0.000 0.823 190 S CB 1.952 65.096 63.200 -0.094 0.000 1.162 190 S HN 0.487 nan 8.310 nan 0.000 0.487 191 K N 1.284 121.603 120.400 -0.134 0.000 2.074 191 K HA -0.150 4.169 4.320 -0.002 0.000 0.209 191 K C 2.179 178.701 176.600 -0.131 0.000 1.048 191 K CA 2.709 58.881 56.287 -0.191 0.000 0.926 191 K CB -1.239 31.134 32.500 -0.212 0.000 0.713 191 K HN 0.764 nan 8.250 nan 0.000 0.444 192 C N -0.279 118.974 119.300 -0.079 0.000 2.422 192 C HA 0.019 4.478 4.460 -0.002 0.000 0.279 192 C C 2.408 177.389 174.990 -0.014 0.000 1.305 192 C CA 0.722 59.721 59.018 -0.031 0.000 1.757 192 C CB -1.334 26.392 27.740 -0.024 0.000 1.962 192 C HN 0.460 nan 8.230 nan 0.000 0.499 193 S N 2.118 117.804 115.700 -0.023 0.000 2.368 193 S HA -0.090 4.379 4.470 -0.002 0.000 0.224 193 S C 1.838 176.451 174.600 0.022 0.000 1.029 193 S CA 1.550 59.754 58.200 0.006 0.000 0.988 193 S CB -0.774 62.428 63.200 0.004 0.000 0.838 193 S HN 0.590 nan 8.310 nan 0.000 0.462 194 V N 2.080 121.994 119.914 -0.001 0.000 2.343 194 V HA -0.145 3.974 4.120 -0.002 0.000 0.247 194 V C 2.462 178.586 176.094 0.051 0.000 1.051 194 V CA 1.476 63.789 62.300 0.021 0.000 1.036 194 V CB -0.999 30.754 31.823 -0.116 0.000 0.654 194 V HN 0.378 nan 8.190 nan 0.000 0.451 195 V N 0.373 120.305 119.914 0.030 0.000 2.358 195 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 195 V C 2.684 178.749 176.094 -0.049 0.000 1.047 195 V CA 2.107 64.439 62.300 0.052 0.000 1.035 195 V CB -0.895 31.008 31.823 0.133 0.000 0.658 195 V HN 0.484 nan 8.190 nan 0.000 0.452 196 R N 0.737 121.252 120.500 0.025 0.000 2.096 196 R HA -0.207 4.132 4.340 -0.002 0.000 0.235 196 R C 2.201 178.524 176.300 0.038 0.000 1.127 196 R CA 2.218 58.347 56.100 0.047 0.000 0.968 196 R CB -0.423 29.905 30.300 0.047 0.000 0.861 196 R HN 0.735 nan 8.270 nan 0.000 0.440 197 E N -0.269 119.951 120.200 0.032 0.000 2.072 197 E HA -0.131 4.218 4.350 -0.002 0.000 0.191 197 E C 1.772 178.376 176.600 0.005 0.000 0.985 197 E CA 1.209 57.639 56.400 0.049 0.000 0.801 197 E CB -0.117 29.626 29.700 0.072 0.000 0.750 197 E HN 0.401 nan 8.360 nan 0.000 0.452 198 A N 0.066 122.819 122.820 -0.112 0.000 1.930 198 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 198 A C 1.746 179.152 177.584 -0.297 0.000 1.175 198 A CA 1.090 52.953 52.037 -0.290 0.000 0.627 198 A CB -0.541 18.054 19.000 -0.675 0.000 0.815 198 A HN 0.419 nan 8.150 nan 0.000 0.443 199 F N -0.455 119.394 119.950 -0.167 0.000 2.720 199 F HA 0.156 4.682 4.527 -0.002 0.000 0.301 199 F C 1.194 176.963 175.800 -0.052 0.000 1.103 199 F CA 0.251 58.101 58.000 -0.251 0.000 1.291 199 F CB 0.521 39.306 39.000 -0.358 0.000 1.086 199 F HN 0.275 nan 8.300 nan 0.000 0.592 200 T N -3.350 111.298 114.554 0.157 0.000 2.812 200 T HA 0.372 4.721 4.350 -0.002 0.000 0.294 200 T C -1.673 173.098 174.700 0.117 0.000 1.159 200 T CA -0.776 61.404 62.100 0.134 0.000 1.008 200 T CB 2.421 71.353 68.868 0.108 0.000 1.289 200 T HN -0.115 nan 8.240 nan 0.000 0.514 201 D N 1.328 121.794 120.400 0.109 0.000 2.408 201 D HA 0.418 5.057 4.640 -0.002 0.000 0.261 201 D C -0.425 175.928 176.300 0.088 0.000 1.190 201 D CA -0.286 53.782 54.000 0.113 0.000 0.910 201 D CB 0.637 41.503 40.800 0.110 0.000 1.097 201 D HN 0.805 nan 8.370 nan 0.000 0.522 202 T N 0.453 115.056 114.554 0.081 0.000 2.794 202 T HA 0.601 4.950 4.350 -0.002 0.000 0.280 202 T C 0.051 174.708 174.700 -0.072 0.000 0.987 202 T CA -0.933 61.162 62.100 -0.009 0.000 0.993 202 T CB 1.679 70.521 68.868 -0.043 0.000 0.939 202 T HN 0.154 nan 8.240 nan 0.000 0.449 203 K N 2.104 122.354 120.400 -0.250 0.000 2.259 203 K HA 0.487 4.806 4.320 -0.002 0.000 0.252 203 K C -0.811 175.231 176.600 -0.930 0.000 0.936 203 K CA -0.961 54.938 56.287 -0.645 0.000 0.810 203 K CB 2.350 34.676 32.500 -0.289 0.000 1.143 203 K HN 0.507 nan 8.250 nan 0.000 0.427 204 L N 4.880 125.125 121.223 -1.630 0.000 2.281 204 L HA 0.150 4.489 4.340 -0.002 0.000 0.285 204 L C 0.296 176.801 176.870 -0.609 0.000 1.074 204 L CA -0.205 54.028 54.840 -1.012 0.000 0.817 204 L CB 0.545 41.950 42.059 -1.090 0.000 1.168 204 L HN 0.741 nan 8.230 nan 0.000 0.434 205 I N 3.675 123.988 120.570 -0.428 0.000 3.339 205 I HA 0.248 4.417 4.170 -0.002 0.000 0.285 205 I C 0.812 176.810 176.117 -0.199 0.000 1.201 205 I CA 0.505 61.641 61.300 -0.274 0.000 1.434 205 I CB -0.251 37.587 38.000 -0.271 0.000 1.152 205 I HN 0.564 nan 8.210 nan 0.000 0.443 206 A N 0.712 123.397 122.820 -0.225 0.000 2.604 206 A HA 0.760 5.079 4.320 -0.002 0.000 0.295 206 A C -1.355 176.216 177.584 -0.021 0.000 1.067 206 A CA -0.349 51.661 52.037 -0.046 0.000 0.683 206 A CB 2.385 21.420 19.000 0.058 0.000 1.281 206 A HN 0.053 nan 8.150 nan 0.000 0.407 207 I N 0.748 121.326 120.570 0.014 0.000 2.827 207 I HA 0.472 4.641 4.170 -0.002 0.000 0.298 207 I C 0.830 176.597 176.117 -0.583 0.000 1.235 207 I CA -0.113 61.093 61.300 -0.155 0.000 1.021 207 I CB 2.530 40.407 38.000 -0.205 0.000 1.259 207 I HN 0.786 nan 8.210 nan 0.000 0.427 208 S N 2.320 117.555 115.700 -0.776 0.000 2.556 208 S HA 0.228 4.697 4.470 -0.002 0.000 0.216 208 S C -0.096 174.171 174.600 -0.554 0.000 0.970 208 S CA -0.066 57.386 58.200 -1.246 0.000 0.912 208 S CB -0.259 62.367 63.200 -0.957 0.000 0.790 208 S HN 0.638 nan 8.310 nan 0.000 0.504 209 D N 0.437 120.643 120.400 -0.323 0.000 2.616 209 D HA 0.583 5.222 4.640 -0.002 0.000 0.238 209 D C 0.628 176.863 176.300 -0.108 0.000 1.354 209 D CA -0.206 53.691 54.000 -0.173 0.000 0.970 209 D CB 1.498 42.234 40.800 -0.106 0.000 1.369 209 D HN 0.009 nan 8.370 nan 0.000 0.585 210 A N 3.910 126.677 122.820 -0.087 0.000 2.076 210 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 210 A C 1.769 179.345 177.584 -0.014 0.000 1.160 210 A CA 1.417 53.426 52.037 -0.047 0.000 0.653 210 A CB -0.576 18.403 19.000 -0.034 0.000 0.801 210 A HN 0.755 nan 8.150 nan 0.000 0.455 211 N N -0.907 117.784 118.700 -0.014 0.000 2.331 211 N HA -0.127 4.612 4.740 -0.002 0.000 0.180 211 N C 1.282 176.815 175.510 0.037 0.000 1.019 211 N CA 0.668 53.722 53.050 0.007 0.000 0.881 211 N CB -0.007 38.478 38.487 -0.003 0.000 0.972 211 N HN 0.396 nan 8.380 nan 0.000 0.435 212 E N 0.913 121.140 120.200 0.046 0.000 2.274 212 E HA -0.085 4.264 4.350 -0.002 0.000 0.194 212 E C 1.999 178.750 176.600 0.251 0.000 0.996 212 E CA 0.256 56.732 56.400 0.126 0.000 0.840 212 E CB -0.027 29.749 29.700 0.126 0.000 0.772 212 E HN 0.515 nan 8.360 nan 0.000 0.491 213 L N 0.548 121.869 121.223 0.163 0.000 2.187 213 L HA -0.181 4.158 4.340 -0.002 0.000 0.213 213 L C 2.265 179.292 176.870 0.261 0.000 1.100 213 L CA 1.124 56.087 54.840 0.205 0.000 0.765 213 L CB -0.410 41.690 42.059 0.070 0.000 0.904 213 L HN 0.049 nan 8.230 nan 0.000 0.437 214 K N 0.117 120.614 120.400 0.162 0.000 2.280 214 K HA -0.093 4.226 4.320 -0.002 0.000 0.202 214 K C 2.072 178.735 176.600 0.105 0.000 1.047 214 K CA 1.012 57.366 56.287 0.111 0.000 0.942 214 K CB -0.257 32.280 32.500 0.062 0.000 0.739 214 K HN 0.396 nan 8.250 nan 0.000 0.457 215 G N 0.513 109.382 108.800 0.114 0.000 2.484 215 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.218 215 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.218 215 G C 0.321 175.135 174.900 -0.142 0.000 1.130 215 G CA 0.192 45.262 45.100 -0.051 0.000 0.784 215 G HN 0.011 nan 8.290 nan 0.000 0.543 216 F N 0.125 120.113 119.950 0.063 0.000 2.368 216 F HA 0.377 4.903 4.527 -0.002 0.000 0.315 216 F C 0.427 176.262 175.800 0.058 0.000 1.145 216 F CA -1.593 56.469 58.000 0.104 0.000 1.095 216 F CB 0.617 39.739 39.000 0.202 0.000 1.286 216 F HN -0.143 nan 8.300 nan 0.000 0.530 217 D N 0.023 120.561 120.400 0.230 0.000 2.434 217 D HA 0.066 4.705 4.640 -0.002 0.000 0.252 217 D C 0.997 177.308 176.300 0.018 0.000 1.185 217 D CA 0.373 54.408 54.000 0.060 0.000 0.886 217 D CB 0.877 41.661 40.800 -0.027 0.000 1.148 217 D HN 0.515 nan 8.370 nan 0.000 0.483 218 S N 2.976 118.681 115.700 0.007 0.000 2.370 218 S HA -0.329 4.140 4.470 -0.002 0.000 0.226 218 S C 1.800 176.359 174.600 -0.068 0.000 1.033 218 S CA 1.034 59.228 58.200 -0.009 0.000 1.011 218 S CB -0.370 62.826 63.200 -0.007 0.000 0.852 218 S HN 0.722 nan 8.310 nan 0.000 0.457 219 Q N 0.190 119.930 119.800 -0.100 0.000 2.084 219 Q HA -0.111 4.228 4.340 -0.002 0.000 0.202 219 Q C 2.204 178.044 176.000 -0.266 0.000 0.978 219 Q CA 1.846 57.562 55.803 -0.145 0.000 0.844 219 Q CB -0.389 28.272 28.738 -0.128 0.000 0.898 219 Q HN 0.710 nan 8.270 nan 0.000 0.426 220 C N 0.311 119.365 119.300 -0.409 0.000 2.440 220 C HA -0.090 4.369 4.460 -0.002 0.000 0.278 220 C C 2.452 176.973 174.990 -0.782 0.000 1.295 220 C CA 0.035 58.497 59.018 -0.927 0.000 1.738 220 C CB -0.851 26.045 27.740 -1.407 0.000 1.987 220 C HN 0.566 nan 8.230 nan 0.000 0.492 221 I N 1.360 121.769 120.570 -0.268 0.000 2.335 221 I HA -0.143 4.026 4.170 -0.002 0.000 0.251 221 I C 2.485 178.584 176.117 -0.030 0.000 1.129 221 I CA 1.531 62.836 61.300 0.009 0.000 1.402 221 I CB -1.381 36.651 38.000 0.054 0.000 1.069 221 I HN 0.453 nan 8.210 nan 0.000 0.424 222 E N 0.821 120.957 120.200 -0.107 0.000 2.005 222 E HA -0.223 4.126 4.350 -0.002 0.000 0.198 222 E C 2.037 178.594 176.600 -0.072 0.000 1.010 222 E CA 1.093 57.448 56.400 -0.076 0.000 0.825 222 E CB -0.347 29.298 29.700 -0.092 0.000 0.769 222 E HN 0.427 nan 8.360 nan 0.000 0.456 223 E N -0.233 119.870 120.200 -0.162 0.000 2.118 223 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 223 E C 1.952 178.565 176.600 0.021 0.000 0.992 223 E CA 0.698 57.026 56.400 -0.120 0.000 0.804 223 E CB -0.114 29.452 29.700 -0.224 0.000 0.741 223 E HN 0.367 nan 8.360 nan 0.000 0.458 224 W N 0.743 122.030 121.300 -0.022 0.000 2.407 224 W HA -0.073 4.586 4.660 -0.001 0.000 0.305 224 W C 0.640 177.133 176.519 -0.043 0.000 1.196 224 W CA 0.672 57.993 57.345 -0.040 0.000 1.311 224 W CB -0.920 28.498 29.460 -0.070 0.000 1.135 224 W HN 0.131 nan 8.180 nan 0.000 0.514 225 D N 0.140 120.654 120.400 0.190 0.000 2.803 225 D HA -0.149 4.490 4.640 -0.002 0.000 0.233 225 D C -2.311 174.033 176.300 0.074 0.000 1.182 225 D CA 0.293 54.350 54.000 0.095 0.000 0.726 225 D CB -0.522 40.319 40.800 0.068 0.000 0.987 225 D HN 0.028 nan 8.370 nan 0.000 0.412 226 P HA 0.169 nan 4.420 nan 0.000 0.275 226 P C 0.656 177.955 177.300 -0.001 0.000 1.227 226 P CA -0.457 62.635 63.100 -0.014 0.000 0.781 226 P CB 0.621 32.268 31.700 -0.089 0.000 0.906 227 I N 3.239 123.815 120.570 0.011 0.000 2.668 227 I HA 0.004 4.173 4.170 -0.002 0.000 0.285 227 I C 0.825 177.009 176.117 0.110 0.000 1.168 227 I CA 0.216 61.550 61.300 0.056 0.000 1.424 227 I CB -0.085 37.950 38.000 0.058 0.000 1.377 227 I HN 0.134 nan 8.210 nan 0.000 0.560 228 L N 7.601 128.879 121.223 0.091 0.000 2.334 228 L HA 0.628 4.967 4.340 -0.002 0.000 0.275 228 L C -0.361 176.613 176.870 0.173 0.000 1.036 228 L CA -0.615 54.258 54.840 0.055 0.000 0.807 228 L CB 1.246 43.297 42.059 -0.014 0.000 1.231 228 L HN 0.543 nan 8.230 nan 0.000 0.438 229 F N -0.697 119.231 119.950 -0.037 0.000 2.789 229 F HA 0.761 5.287 4.527 -0.002 0.000 0.319 229 F C -0.340 175.435 175.800 -0.042 0.000 1.168 229 F CA -0.963 57.005 58.000 -0.053 0.000 0.934 229 F CB 1.207 40.156 39.000 -0.084 0.000 1.375 229 F HN 0.417 nan 8.300 nan 0.000 0.480 230 S N 0.183 115.955 115.700 0.120 0.000 2.747 230 S HA 0.733 5.202 4.470 -0.002 0.000 0.300 230 S C 0.718 175.348 174.600 0.050 0.000 1.121 230 S CA -0.307 57.892 58.200 -0.001 0.000 0.995 230 S CB 1.226 64.446 63.200 0.034 0.000 1.113 230 S HN 1.281 nan 8.310 nan 0.000 0.547 231 A N 0.394 123.219 122.820 0.009 0.000 2.015 231 A HA 0.233 4.552 4.320 -0.002 0.000 0.219 231 A C 2.229 179.891 177.584 0.131 0.000 1.163 231 A CA 1.520 53.583 52.037 0.043 0.000 0.646 231 A CB -1.566 17.439 19.000 0.008 0.000 0.806 231 A HN 1.269 nan 8.150 nan 0.000 0.448 232 A N 0.653 123.558 122.820 0.141 0.000 1.972 232 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 232 A C 1.754 179.530 177.584 0.319 0.000 1.169 232 A CA 1.393 53.565 52.037 0.225 0.000 0.635 232 A CB -0.419 18.682 19.000 0.169 0.000 0.810 232 A HN 0.664 nan 8.150 nan 0.000 0.446 233 E N -0.469 119.794 120.200 0.105 0.000 2.511 233 E HA 0.103 4.452 4.350 -0.002 0.000 0.196 233 E C -0.130 176.424 176.600 -0.077 0.000 1.066 233 E CA 0.123 56.341 56.400 -0.305 0.000 0.871 233 E CB -0.099 29.411 29.700 -0.316 0.000 0.863 233 E HN 0.605 nan 8.360 nan 0.000 0.520 234 I N 1.766 122.536 120.570 0.333 0.000 2.321 234 I HA 0.067 4.236 4.170 -0.002 0.000 0.291 234 I C 1.022 177.445 176.117 0.509 0.000 0.998 234 I CA -0.742 60.772 61.300 0.357 0.000 1.227 234 I CB 1.186 39.300 38.000 0.190 0.000 1.368 234 I HN 0.179 nan 8.210 nan 0.000 0.466 235 W N 7.907 129.398 121.300 0.317 0.000 2.273 235 W HA -0.017 4.641 4.660 -0.004 0.000 0.320 235 W C -1.408 175.026 176.519 -0.141 0.000 1.173 235 W CA 0.539 57.855 57.345 -0.048 0.000 1.199 235 W CB -0.939 28.356 29.460 -0.276 0.000 1.195 235 W HN 0.212 nan 8.180 nan 0.000 0.454 236 P HA -0.074 nan 4.420 nan 0.000 0.253 236 P C -0.023 176.930 177.300 -0.577 0.000 1.170 236 P CA 0.844 63.347 63.100 -0.994 0.000 0.806 236 P CB 0.137 31.438 31.700 -0.665 0.000 0.775 237 T N 0.425 114.603 114.554 -0.627 0.000 2.753 237 T HA 0.157 4.506 4.350 -0.002 0.000 0.309 237 T C 0.902 175.478 174.700 -0.206 0.000 1.043 237 T CA -0.636 61.271 62.100 -0.323 0.000 0.964 237 T CB 0.223 68.917 68.868 -0.290 0.000 1.206 237 T HN 0.266 nan 8.240 nan 0.000 0.528 238 K N -0.300 120.024 120.400 -0.126 0.000 3.013 238 K HA -0.138 4.181 4.320 -0.002 0.000 0.275 238 K C 0.520 177.072 176.600 -0.080 0.000 1.086 238 K CA 1.002 57.238 56.287 -0.086 0.000 0.814 238 K CB -1.740 30.714 32.500 -0.077 0.000 1.212 238 K HN 1.008 nan 8.250 nan 0.000 0.468 239 G N 0.474 109.218 108.800 -0.094 0.000 2.488 239 G HA2 0.454 4.413 3.960 -0.002 0.000 0.318 239 G HA3 0.454 4.413 3.960 -0.002 0.000 0.318 239 G C -0.416 174.445 174.900 -0.064 0.000 1.188 239 G CA -0.625 44.425 45.100 -0.084 0.000 0.944 239 G HN 0.004 nan 8.290 nan 0.000 0.495 240 K N 0.890 121.255 120.400 -0.058 0.000 2.258 240 K HA 0.300 4.619 4.320 -0.002 0.000 0.264 240 K C -1.835 174.739 176.600 -0.042 0.000 1.007 240 K CA -1.265 54.995 56.287 -0.045 0.000 0.941 240 K CB 0.513 32.989 32.500 -0.041 0.000 0.966 240 K HN 0.251 nan 8.250 nan 0.000 0.480 241 P HA 0.058 nan 4.420 nan 0.000 0.268 241 P C -0.351 176.949 177.300 0.000 0.000 1.205 241 P CA -0.063 63.012 63.100 -0.042 0.000 0.771 241 P CB 0.332 31.993 31.700 -0.065 0.000 0.858 242 I N -1.028 119.568 120.570 0.044 0.000 2.947 242 I HA 0.874 5.043 4.170 -0.002 0.000 0.314 242 I C -0.836 175.421 176.117 0.233 0.000 1.028 242 I CA -1.478 59.916 61.300 0.158 0.000 1.077 242 I CB 2.192 40.330 38.000 0.230 0.000 1.274 242 I HN 0.344 nan 8.210 nan 0.000 0.485 243 A N 3.675 126.650 122.820 0.260 0.000 2.486 243 A HA 0.704 5.023 4.320 -0.002 0.000 0.300 243 A C -1.510 175.982 177.584 -0.153 0.000 1.048 243 A CA -0.531 51.557 52.037 0.086 0.000 0.696 243 A CB 1.700 20.693 19.000 -0.011 0.000 1.278 243 A HN 0.725 nan 8.150 nan 0.000 0.405 244 L N 2.697 123.613 121.223 -0.512 0.000 2.275 244 L HA 0.742 5.081 4.340 -0.002 0.000 0.288 244 L C -0.931 175.605 176.870 -0.556 0.000 1.046 244 L CA -0.135 54.151 54.840 -0.923 0.000 0.805 244 L CB 1.373 42.645 42.059 -1.313 0.000 1.193 244 L HN 0.458 nan 8.230 nan 0.000 0.426 245 V N 4.631 124.259 119.914 -0.477 0.000 2.735 245 V HA 0.439 4.558 4.120 -0.002 0.000 0.310 245 V C -0.500 175.414 176.094 -0.300 0.000 1.061 245 V CA -0.778 61.297 62.300 -0.376 0.000 0.913 245 V CB 1.915 33.554 31.823 -0.307 0.000 1.005 245 V HN 0.792 nan 8.190 nan 0.000 0.428 246 E N 4.368 124.416 120.200 -0.254 0.000 2.081 246 E HA 0.496 4.845 4.350 -0.002 0.000 0.276 246 E C -0.803 175.734 176.600 -0.106 0.000 0.950 246 E CA -0.507 55.803 56.400 -0.150 0.000 0.776 246 E CB 1.194 30.828 29.700 -0.108 0.000 1.094 246 E HN 0.702 nan 8.360 nan 0.000 0.402 247 M N 4.954 124.515 119.600 -0.065 0.000 2.066 247 M HA 0.298 4.777 4.480 -0.002 0.000 0.340 247 M C -1.567 174.771 176.300 0.065 0.000 1.053 247 M CA -0.515 54.778 55.300 -0.012 0.000 0.983 247 M CB 0.905 33.483 32.600 -0.037 0.000 1.520 247 M HN 0.343 nan 8.290 nan 0.000 0.428 248 D N 7.800 128.245 120.400 0.075 0.000 2.408 248 D HA 0.485 5.124 4.640 -0.002 0.000 0.243 248 D C -2.532 173.842 176.300 0.122 0.000 1.075 248 D CA -1.057 53.005 54.000 0.103 0.000 0.832 248 D CB 2.043 42.889 40.800 0.077 0.000 1.162 248 D HN 0.350 nan 8.370 nan 0.000 0.515 249 P HA 0.245 nan 4.420 nan 0.000 0.275 249 P C -0.195 177.195 177.300 0.151 0.000 1.228 249 P CA -0.366 62.818 63.100 0.140 0.000 0.786 249 P CB 1.145 32.920 31.700 0.125 0.000 0.927 250 I N -1.412 119.275 120.570 0.195 0.000 3.067 250 I HA 0.541 4.710 4.170 -0.002 0.000 0.312 250 I C -0.591 175.691 176.117 0.274 0.000 1.073 250 I CA -1.318 60.100 61.300 0.197 0.000 1.016 250 I CB 1.987 40.098 38.000 0.185 0.000 1.227 250 I HN 0.031 nan 8.210 nan 0.000 0.456 251 D N 3.053 123.558 120.400 0.175 0.000 2.345 251 D HA 0.470 5.109 4.640 -0.002 0.000 0.247 251 D C -0.742 175.672 176.300 0.189 0.000 1.108 251 D CA 0.425 54.466 54.000 0.067 0.000 0.894 251 D CB 1.249 42.040 40.800 -0.015 0.000 1.203 251 D HN 0.473 nan 8.370 nan 0.000 0.430 252 F N -1.477 118.451 119.950 -0.037 0.000 2.613 252 F HA 0.455 4.981 4.527 -0.002 0.000 0.310 252 F C -0.673 175.040 175.800 -0.145 0.000 1.085 252 F CA -1.266 56.695 58.000 -0.064 0.000 0.945 252 F CB 1.659 40.571 39.000 -0.148 0.000 1.298 252 F HN -0.009 nan 8.300 nan 0.000 0.455 253 D N 2.701 123.133 120.400 0.053 0.000 2.400 253 D HA 0.343 4.982 4.640 -0.002 0.000 0.272 253 D C -1.636 174.777 176.300 0.190 0.000 1.220 253 D CA 0.105 54.106 54.000 0.001 0.000 0.897 253 D CB 0.888 41.710 40.800 0.037 0.000 1.134 253 D HN 0.542 nan 8.370 nan 0.000 0.507 254 F N -0.504 119.542 119.950 0.160 0.000 2.741 254 F HA 0.411 4.937 4.527 -0.002 0.000 0.313 254 F C -1.059 174.847 175.800 0.177 0.000 1.153 254 F CA -1.397 56.693 58.000 0.149 0.000 0.931 254 F CB 0.642 39.708 39.000 0.110 0.000 1.335 254 F HN -0.174 nan 8.300 nan 0.000 0.460 255 D N 1.300 122.033 120.400 0.554 0.000 2.402 255 D HA 0.365 5.004 4.640 -0.002 0.000 0.235 255 D C 0.966 177.624 176.300 0.597 0.000 1.226 255 D CA -0.010 54.248 54.000 0.431 0.000 0.918 255 D CB 1.138 42.148 40.800 0.349 0.000 1.043 255 D HN 0.492 nan 8.370 nan 0.000 0.506 256 V N 3.634 123.819 119.914 0.451 0.000 2.282 256 V HA -0.297 3.822 4.120 -0.002 0.000 0.249 256 V C 1.644 178.081 176.094 0.571 0.000 1.057 256 V CA 1.900 64.531 62.300 0.552 0.000 1.032 256 V CB -0.458 31.568 31.823 0.339 0.000 0.645 256 V HN 0.581 nan 8.190 nan 0.000 0.447 257 D N 0.256 120.887 120.400 0.385 0.000 2.106 257 D HA -0.168 4.470 4.640 -0.002 0.000 0.191 257 D C 2.026 178.536 176.300 0.349 0.000 0.997 257 D CA 1.833 56.023 54.000 0.317 0.000 0.834 257 D CB -0.544 40.389 40.800 0.222 0.000 0.956 257 D HN 0.489 nan 8.370 nan 0.000 0.448 258 N N -0.666 118.261 118.700 0.379 0.000 2.216 258 N HA -0.057 4.682 4.740 -0.002 0.000 0.183 258 N C 1.401 177.133 175.510 0.370 0.000 1.017 258 N CA 0.585 53.866 53.050 0.385 0.000 0.861 258 N CB -0.212 38.539 38.487 0.439 0.000 0.986 258 N HN 0.290 nan 8.380 nan 0.000 0.428 259 W N 1.884 123.315 121.300 0.219 0.000 2.335 259 W HA -0.195 4.463 4.660 -0.002 0.000 0.311 259 W C 1.856 178.393 176.519 0.030 0.000 1.213 259 W CA 1.638 59.041 57.345 0.096 0.000 1.274 259 W CB -0.520 29.015 29.460 0.124 0.000 1.148 259 W HN 0.068 nan 8.180 nan 0.000 0.498 260 D N -1.332 119.246 120.400 0.296 0.000 2.117 260 D HA -0.322 4.317 4.640 -0.002 0.000 0.197 260 D C 2.051 178.279 176.300 -0.120 0.000 0.987 260 D CA 1.843 55.818 54.000 -0.041 0.000 0.829 260 D CB -0.739 40.206 40.800 0.241 0.000 0.961 260 D HN 0.331 nan 8.370 nan 0.000 0.460 261 Y N 0.256 120.512 120.300 -0.074 0.000 2.145 261 Y HA -0.174 4.375 4.550 -0.002 0.000 0.286 261 Y C 2.124 177.906 175.900 -0.196 0.000 1.145 261 Y CA 1.542 59.591 58.100 -0.084 0.000 1.148 261 Y CB -0.438 37.972 38.460 -0.083 0.000 0.981 261 Y HN -0.091 nan 8.280 nan 0.000 0.507 262 V N 0.228 119.984 119.914 -0.262 0.000 2.261 262 V HA -0.346 3.773 4.120 -0.002 0.000 0.246 262 V C 2.605 178.427 176.094 -0.452 0.000 1.047 262 V CA 2.655 64.719 62.300 -0.394 0.000 1.015 262 V CB -1.480 30.188 31.823 -0.259 0.000 0.642 262 V HN 0.704 nan 8.190 nan 0.000 0.446 263 T N -0.761 113.375 114.554 -0.697 0.000 2.788 263 T HA -0.297 4.052 4.350 -0.002 0.000 0.268 263 T C 1.944 176.259 174.700 -0.642 0.000 1.044 263 T CA 1.735 63.260 62.100 -0.958 0.000 1.139 263 T CB -0.437 67.532 68.868 -1.498 0.000 0.867 263 T HN 0.429 nan 8.240 nan 0.000 0.454 264 R N 0.206 120.390 120.500 -0.528 0.000 2.080 264 R HA -0.182 4.157 4.340 -0.002 0.000 0.236 264 R C 2.451 178.497 176.300 -0.423 0.000 1.137 264 R CA 1.946 57.794 56.100 -0.421 0.000 0.943 264 R CB -0.468 29.621 30.300 -0.351 0.000 0.846 264 R HN 0.566 nan 8.270 nan 0.000 0.431 265 H N 0.034 118.822 119.070 -0.470 0.000 2.326 265 H HA -0.039 4.516 4.556 -0.002 0.000 0.301 265 H C 1.975 177.135 175.328 -0.279 0.000 1.081 265 H CA 1.924 57.737 56.048 -0.392 0.000 1.334 265 H CB -0.099 29.360 29.762 -0.506 0.000 1.385 265 H HN 0.143 nan 8.280 nan 0.000 0.504 266 L N -0.601 120.530 121.223 -0.154 0.000 2.093 266 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 266 L C 1.841 178.657 176.870 -0.090 0.000 1.085 266 L CA 0.751 55.537 54.840 -0.090 0.000 0.755 266 L CB -0.260 41.811 42.059 0.021 0.000 0.904 266 L HN 0.352 nan 8.230 nan 0.000 0.435 267 M N -0.662 118.833 119.600 -0.175 0.000 2.476 267 M HA -0.064 4.415 4.480 -0.002 0.000 0.262 267 M C 2.096 178.312 176.300 -0.139 0.000 1.079 267 M CA 1.277 56.486 55.300 -0.152 0.000 1.104 267 M CB -0.589 31.867 32.600 -0.240 0.000 1.409 267 M HN 0.214 nan 8.290 nan 0.000 0.467 268 I N -0.470 120.000 120.570 -0.167 0.000 3.291 268 I HA -0.138 4.031 4.170 -0.002 0.000 0.279 268 I C 0.614 176.669 176.117 -0.102 0.000 1.294 268 I CA 0.645 61.856 61.300 -0.149 0.000 1.428 268 I CB 0.124 38.005 38.000 -0.199 0.000 1.070 268 I HN 0.149 nan 8.210 nan 0.000 0.478 269 L N 0.524 121.696 121.223 -0.085 0.000 3.313 269 L HA 0.159 4.498 4.340 -0.002 0.000 0.320 269 L C 1.663 178.508 176.870 -0.042 0.000 1.304 269 L CA -0.177 54.629 54.840 -0.057 0.000 0.920 269 L CB 0.123 42.151 42.059 -0.053 0.000 1.357 269 L HN 0.078 nan 8.230 nan 0.000 0.602 270 K N 0.099 120.476 120.400 -0.039 0.000 2.286 270 K HA -0.146 4.173 4.320 -0.002 0.000 0.203 270 K C 1.471 178.065 176.600 -0.010 0.000 1.045 270 K CA 1.322 57.600 56.287 -0.015 0.000 0.935 270 K CB -0.090 32.402 32.500 -0.013 0.000 0.737 270 K HN 0.382 nan 8.250 nan 0.000 0.460 271 R N 0.902 121.394 120.500 -0.014 0.000 2.317 271 R HA 0.094 4.433 4.340 -0.002 0.000 0.208 271 R C 0.004 176.292 176.300 -0.020 0.000 0.914 271 R CA 0.202 56.295 56.100 -0.011 0.000 1.060 271 R CB 0.332 30.628 30.300 -0.005 0.000 1.015 271 R HN 0.111 nan 8.270 nan 0.000 0.498 272 T N 3.038 117.577 114.554 -0.025 0.000 2.856 272 T HA 0.213 4.562 4.350 -0.002 0.000 0.292 272 T C -2.430 172.250 174.700 -0.034 0.000 0.980 272 T CA -1.515 60.569 62.100 -0.028 0.000 1.091 272 T CB 1.599 70.449 68.868 -0.030 0.000 0.936 272 T HN -0.131 nan 8.240 nan 0.000 0.503 273 P HA 0.153 nan 4.420 nan 0.000 0.268 273 P C 0.688 177.960 177.300 -0.047 0.000 1.205 273 P CA -0.193 62.885 63.100 -0.037 0.000 0.771 273 P CB 0.428 32.111 31.700 -0.029 0.000 0.858 274 L N 2.166 123.354 121.223 -0.057 0.000 2.642 274 L HA -0.158 4.181 4.340 -0.002 0.000 0.236 274 L C 1.339 178.171 176.870 -0.063 0.000 1.169 274 L CA 1.139 55.934 54.840 -0.075 0.000 0.851 274 L CB -0.871 41.139 42.059 -0.083 0.000 0.968 274 L HN 0.502 nan 8.230 nan 0.000 0.453 275 N N -2.853 115.822 118.700 -0.042 0.000 2.268 275 N HA -0.038 4.701 4.740 -0.002 0.000 0.204 275 N C 0.706 176.204 175.510 -0.020 0.000 1.124 275 N CA 0.437 53.471 53.050 -0.027 0.000 0.838 275 N CB 0.384 38.860 38.487 -0.018 0.000 0.994 275 N HN -0.066 nan 8.380 nan 0.000 0.489 276 T N -2.251 112.286 114.554 -0.028 0.000 3.123 276 T HA 0.078 4.427 4.350 -0.002 0.000 0.259 276 T C 1.067 175.753 174.700 -0.024 0.000 0.871 276 T CA -0.111 61.979 62.100 -0.015 0.000 0.857 276 T CB -0.118 68.744 68.868 -0.010 0.000 1.267 276 T HN 0.056 nan 8.240 nan 0.000 0.556 277 V N 2.619 122.503 119.914 -0.049 0.000 2.871 277 V HA -0.035 4.084 4.120 -0.002 0.000 0.256 277 V C 2.000 178.039 176.094 -0.091 0.000 1.082 277 V CA 1.152 63.415 62.300 -0.061 0.000 1.105 277 V CB -0.543 31.237 31.823 -0.071 0.000 0.713 277 V HN 0.332 nan 8.190 nan 0.000 0.473 278 M N -0.463 119.056 119.600 -0.135 0.000 2.267 278 M HA -0.116 4.363 4.480 -0.002 0.000 0.263 278 M C 1.629 177.901 176.300 -0.047 0.000 1.063 278 M CA 1.259 56.422 55.300 -0.228 0.000 1.090 278 M CB -1.453 30.954 32.600 -0.323 0.000 1.392 278 M HN 0.304 nan 8.290 nan 0.000 0.422 279 D N 0.284 120.705 120.400 0.036 0.000 2.392 279 D HA -0.039 4.600 4.640 -0.002 0.000 0.228 279 D C 1.768 178.122 176.300 0.090 0.000 1.003 279 D CA 0.769 54.839 54.000 0.117 0.000 0.917 279 D CB -0.000 40.865 40.800 0.109 0.000 0.890 279 D HN 0.455 nan 8.370 nan 0.000 0.532 280 S N -0.902 114.823 115.700 0.042 0.000 2.496 280 S HA 0.028 4.497 4.470 -0.002 0.000 0.224 280 S C 1.955 176.558 174.600 0.005 0.000 0.996 280 S CA -0.009 58.215 58.200 0.041 0.000 0.927 280 S CB -0.150 63.071 63.200 0.035 0.000 0.774 280 S HN 0.215 nan 8.310 nan 0.000 0.524 281 L N 1.095 122.359 121.223 0.069 0.000 2.418 281 L HA 0.383 4.722 4.340 -0.002 0.000 0.218 281 L C 1.280 178.442 176.870 0.488 0.000 1.125 281 L CA 0.458 55.429 54.840 0.219 0.000 0.835 281 L CB -0.347 41.950 42.059 0.397 0.000 0.953 281 L HN 0.598 nan 8.230 nan 0.000 0.454 282 G N -2.331 106.712 108.800 0.405 0.000 2.358 282 G HA2 0.110 4.068 3.960 -0.002 0.000 0.301 282 G HA3 0.110 4.068 3.960 -0.002 0.000 0.301 282 G C -1.282 173.805 174.900 0.311 0.000 1.539 282 G CA -0.919 44.347 45.100 0.278 0.000 0.893 282 G HN -0.085 nan 8.290 nan 0.000 0.636 283 H N -0.035 119.182 119.070 0.244 0.000 3.034 283 H HA 0.339 4.894 4.556 -0.002 0.000 0.324 283 H C 1.598 177.136 175.328 0.350 0.000 1.015 283 H CA 2.014 58.198 56.048 0.227 0.000 1.429 283 H CB 1.078 30.917 29.762 0.128 0.000 1.429 283 H HN 1.933 nan 8.280 nan 0.000 0.585 284 G N 2.527 111.590 108.800 0.438 0.000 2.143 284 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.249 284 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.249 284 G C 1.481 176.678 174.900 0.494 0.000 0.981 284 G CA 0.646 45.998 45.100 0.421 0.000 0.665 284 G HN 0.861 nan 8.290 nan 0.000 0.528 285 G N -0.228 108.894 108.800 0.537 0.000 2.418 285 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.217 285 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.217 285 G C 1.477 176.563 174.900 0.311 0.000 1.158 285 G CA 1.887 47.242 45.100 0.425 0.000 0.771 285 G HN 0.638 nan 8.290 nan 0.000 0.545 286 Q N -0.362 119.561 119.800 0.206 0.000 2.020 286 Q HA -0.079 4.260 4.340 -0.002 0.000 0.202 286 Q C 2.690 178.754 176.000 0.107 0.000 0.982 286 Q CA 1.673 57.551 55.803 0.126 0.000 0.838 286 Q CB -0.411 28.377 28.738 0.083 0.000 0.899 286 Q HN 0.376 nan 8.270 nan 0.000 0.423 287 Q N -1.313 118.559 119.800 0.120 0.000 2.170 287 Q HA -0.142 4.197 4.340 -0.002 0.000 0.203 287 Q C 1.668 177.696 176.000 0.046 0.000 0.976 287 Q CA 1.449 57.303 55.803 0.086 0.000 0.858 287 Q CB -0.514 28.293 28.738 0.115 0.000 0.907 287 Q HN 0.582 nan 8.270 nan 0.000 0.433 288 Y N -0.583 119.671 120.300 -0.076 0.000 2.133 288 Y HA -0.176 4.372 4.550 -0.002 0.000 0.287 288 Y C 1.550 177.214 175.900 -0.394 0.000 1.134 288 Y CA 1.427 59.335 58.100 -0.321 0.000 1.133 288 Y CB -0.637 37.330 38.460 -0.821 0.000 0.987 288 Y HN 0.087 nan 8.280 nan 0.000 0.502 289 F N 1.105 120.613 119.950 -0.737 0.000 2.216 289 F HA -0.189 4.337 4.527 -0.002 0.000 0.300 289 F C 2.019 177.578 175.800 -0.402 0.000 1.085 289 F CA 1.564 59.157 58.000 -0.679 0.000 1.326 289 F CB -0.616 38.159 39.000 -0.375 0.000 1.027 289 F HN 0.128 nan 8.300 nan 0.000 0.497 290 N N -0.426 118.221 118.700 -0.089 0.000 2.573 290 N HA -0.091 4.648 4.740 -0.002 0.000 0.187 290 N C 1.311 176.759 175.510 -0.103 0.000 1.107 290 N CA 0.954 53.968 53.050 -0.061 0.000 0.918 290 N CB -0.273 38.202 38.487 -0.021 0.000 0.966 290 N HN 0.180 nan 8.380 nan 0.000 0.448 291 S N -0.357 115.222 115.700 -0.201 0.000 2.523 291 S HA 0.246 4.714 4.470 -0.002 0.000 0.217 291 S C 1.550 176.029 174.600 -0.201 0.000 0.996 291 S CA -0.260 57.839 58.200 -0.168 0.000 0.921 291 S CB 0.830 63.944 63.200 -0.143 0.000 0.829 291 S HN 0.203 nan 8.310 nan 0.000 0.495 292 R N 0.802 121.122 120.500 -0.300 0.000 2.191 292 R HA 0.374 4.713 4.340 -0.002 0.000 0.196 292 R C 0.329 176.588 176.300 -0.068 0.000 0.991 292 R CA 0.189 56.143 56.100 -0.243 0.000 1.075 292 R CB -0.165 29.849 30.300 -0.476 0.000 1.040 292 R HN 0.341 nan 8.270 nan 0.000 0.526 293 I N 2.712 123.256 120.570 -0.043 0.000 2.363 293 I HA -0.014 4.155 4.170 -0.002 0.000 0.292 293 I C 1.452 177.589 176.117 0.034 0.000 1.075 293 I CA 0.069 61.416 61.300 0.077 0.000 1.333 293 I CB 1.381 39.436 38.000 0.092 0.000 1.415 293 I HN 0.179 nan 8.210 nan 0.000 0.502 294 T N 0.170 114.748 114.554 0.041 0.000 2.953 294 T HA -0.088 4.261 4.350 -0.002 0.000 0.247 294 T C 1.460 176.157 174.700 -0.004 0.000 1.029 294 T CA 0.580 62.684 62.100 0.008 0.000 1.144 294 T CB -0.187 68.683 68.868 0.003 0.000 0.870 294 T HN 0.542 nan 8.240 nan 0.000 0.446 295 D N 1.757 122.148 120.400 -0.014 0.000 2.248 295 D HA -0.277 4.362 4.640 -0.002 0.000 0.189 295 D C 1.408 177.693 176.300 -0.024 0.000 1.011 295 D CA 2.389 56.368 54.000 -0.033 0.000 0.868 295 D CB -0.253 40.512 40.800 -0.059 0.000 0.931 295 D HN 0.612 nan 8.370 nan 0.000 0.449 296 K N -2.428 117.964 120.400 -0.013 0.000 3.507 296 K HA -0.310 4.009 4.320 -0.002 0.000 0.287 296 K C 0.994 177.580 176.600 -0.023 0.000 0.922 296 K CA 1.706 57.984 56.287 -0.015 0.000 1.216 296 K CB -1.498 30.994 32.500 -0.014 0.000 1.428 296 K HN 0.304 nan 8.250 nan 0.000 0.453 297 D N 0.579 120.961 120.400 -0.030 0.000 2.264 297 D HA -0.079 4.560 4.640 -0.002 0.000 0.208 297 D C 1.491 177.767 176.300 -0.040 0.000 0.966 297 D CA 1.401 55.381 54.000 -0.034 0.000 0.864 297 D CB 0.042 40.819 40.800 -0.038 0.000 0.933 297 D HN 0.446 nan 8.370 nan 0.000 0.499 298 L N -2.361 118.837 121.223 -0.041 0.000 2.640 298 L HA 0.306 4.645 4.340 -0.002 0.000 0.230 298 L C 1.236 178.080 176.870 -0.043 0.000 1.123 298 L CA 0.599 55.410 54.840 -0.050 0.000 0.900 298 L CB -0.464 41.562 42.059 -0.055 0.000 1.146 298 L HN -0.062 nan 8.230 nan 0.000 0.484 299 L N -0.471 120.735 121.223 -0.030 0.000 2.418 299 L HA 0.142 4.481 4.340 -0.002 0.000 0.218 299 L C 2.105 178.955 176.870 -0.033 0.000 1.125 299 L CA 0.439 55.263 54.840 -0.027 0.000 0.835 299 L CB -0.158 41.892 42.059 -0.016 0.000 0.953 299 L HN 0.244 nan 8.230 nan 0.000 0.454 300 K N 0.445 120.825 120.400 -0.034 0.000 2.374 300 K HA 0.110 4.429 4.320 -0.002 0.000 0.196 300 K C 0.498 177.075 176.600 -0.039 0.000 1.023 300 K CA 0.179 56.447 56.287 -0.033 0.000 1.103 300 K CB 0.315 32.798 32.500 -0.029 0.000 0.848 300 K HN 0.243 nan 8.250 nan 0.000 0.528 301 K N -0.444 119.926 120.400 -0.049 0.000 2.488 301 K HA 0.252 4.571 4.320 -0.002 0.000 0.255 301 K C -0.033 176.531 176.600 -0.059 0.000 1.036 301 K CA -0.499 55.754 56.287 -0.057 0.000 0.990 301 K CB 0.774 33.230 32.500 -0.074 0.000 1.304 301 K HN -0.097 nan 8.250 nan 0.000 0.505 302 C N 0.092 119.355 119.300 -0.062 0.000 2.848 302 C HA 0.282 4.741 4.460 -0.002 0.000 0.317 302 C C -1.641 173.312 174.990 -0.062 0.000 1.260 302 C CA -1.404 57.583 59.018 -0.052 0.000 1.656 302 C CB 1.506 29.227 27.740 -0.032 0.000 2.174 302 C HN 0.616 nan 8.230 nan 0.000 0.479 303 P HA -0.067 nan 4.420 nan 0.000 0.218 303 P C 1.328 178.668 177.300 0.066 0.000 1.149 303 P CA 1.083 64.201 63.100 0.030 0.000 0.817 303 P CB 0.057 31.833 31.700 0.126 0.000 0.785 304 I N -0.680 119.909 120.570 0.032 0.000 2.700 304 I HA -0.183 3.986 4.170 -0.002 0.000 0.261 304 I C 0.849 176.972 176.117 0.011 0.000 1.219 304 I CA 1.552 62.871 61.300 0.032 0.000 1.463 304 I CB 0.001 38.012 38.000 0.019 0.000 1.092 304 I HN -0.092 nan 8.210 nan 0.000 0.452 305 D N 0.325 120.709 120.400 -0.027 0.000 2.366 305 D HA 0.159 4.798 4.640 -0.002 0.000 0.205 305 D C 0.767 177.017 176.300 -0.084 0.000 1.022 305 D CA 0.179 54.151 54.000 -0.047 0.000 0.868 305 D CB 0.369 41.136 40.800 -0.055 0.000 0.953 305 D HN 0.281 nan 8.370 nan 0.000 0.514 306 L N 1.394 122.522 121.223 -0.158 0.000 2.436 306 L HA 0.188 4.527 4.340 -0.002 0.000 0.265 306 L C 1.323 178.089 176.870 -0.174 0.000 1.168 306 L CA -0.315 54.349 54.840 -0.292 0.000 0.815 306 L CB 0.637 42.247 42.059 -0.749 0.000 1.109 306 L HN -0.087 nan 8.230 nan 0.000 0.462 307 T N -2.320 112.147 114.554 -0.144 0.000 2.849 307 T HA 0.101 4.450 4.350 -0.002 0.000 0.276 307 T C 0.738 175.489 174.700 0.084 0.000 0.971 307 T CA -0.463 61.633 62.100 -0.006 0.000 0.949 307 T CB 1.143 70.008 68.868 -0.006 0.000 1.093 307 T HN 0.616 nan 8.240 nan 0.000 0.545 308 N N 0.067 118.875 118.700 0.181 0.000 2.216 308 N HA -0.100 4.639 4.740 -0.002 0.000 0.183 308 N C 1.350 176.977 175.510 0.195 0.000 1.017 308 N CA 1.238 54.465 53.050 0.294 0.000 0.861 308 N CB -0.472 38.126 38.487 0.184 0.000 0.986 308 N HN 0.601 nan 8.380 nan 0.000 0.428 309 D N 0.474 120.934 120.400 0.100 0.000 2.144 309 D HA -0.129 4.510 4.640 -0.002 0.000 0.199 309 D C 1.484 177.840 176.300 0.093 0.000 0.984 309 D CA 0.900 54.948 54.000 0.081 0.000 0.834 309 D CB -0.133 40.700 40.800 0.054 0.000 0.955 309 D HN 0.542 nan 8.370 nan 0.000 0.465 310 E N -0.637 119.578 120.200 0.024 0.000 2.150 310 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 310 E C 2.028 178.645 176.600 0.029 0.000 0.985 310 E CA 0.412 56.806 56.400 -0.010 0.000 0.814 310 E CB -0.167 29.428 29.700 -0.176 0.000 0.752 310 E HN 0.348 nan 8.360 nan 0.000 0.466 311 F N 0.936 120.934 119.950 0.079 0.000 2.186 311 F HA -0.121 4.405 4.527 -0.002 0.000 0.299 311 F C 2.244 178.106 175.800 0.104 0.000 1.090 311 F CA 0.605 58.635 58.000 0.049 0.000 1.307 311 F CB -0.042 38.962 39.000 0.005 0.000 1.019 311 F HN -0.045 nan 8.300 nan 0.000 0.489 312 I N -0.834 119.902 120.570 0.276 0.000 2.163 312 I HA -0.375 3.794 4.170 -0.002 0.000 0.243 312 I C 2.386 178.639 176.117 0.227 0.000 1.085 312 I CA 1.606 62.996 61.300 0.149 0.000 1.347 312 I CB -0.628 37.381 38.000 0.015 0.000 1.044 312 I HN 0.171 nan 8.210 nan 0.000 0.408 313 Y N 1.791 122.158 120.300 0.111 0.000 2.165 313 Y HA -0.248 4.301 4.550 -0.002 0.000 0.286 313 Y C 2.288 178.286 175.900 0.162 0.000 1.155 313 Y CA 1.601 59.767 58.100 0.109 0.000 1.164 313 Y CB -0.451 38.043 38.460 0.057 0.000 0.978 313 Y HN 0.033 nan 8.280 nan 0.000 0.513 314 L N -0.488 120.758 121.223 0.039 0.000 2.131 314 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 314 L C 2.635 179.628 176.870 0.206 0.000 1.092 314 L CA 1.968 56.825 54.840 0.028 0.000 0.759 314 L CB -0.892 41.228 42.059 0.102 0.000 0.903 314 L HN 0.389 nan 8.230 nan 0.000 0.435 315 T N -1.617 113.080 114.554 0.239 0.000 3.043 315 T HA -0.158 4.191 4.350 -0.002 0.000 0.263 315 T C 1.839 176.750 174.700 0.352 0.000 1.094 315 T CA 0.902 63.210 62.100 0.346 0.000 1.127 315 T CB 0.158 69.222 68.868 0.325 0.000 0.905 315 T HN 0.147 nan 8.240 nan 0.000 0.490 316 K N 0.517 121.045 120.400 0.213 0.000 2.026 316 K HA 0.105 4.424 4.320 -0.002 0.000 0.208 316 K C 2.250 178.923 176.600 0.121 0.000 1.048 316 K CA 1.298 57.682 56.287 0.162 0.000 0.929 316 K CB -0.409 32.163 32.500 0.119 0.000 0.713 316 K HN 0.382 nan 8.250 nan 0.000 0.439 317 L N 0.046 121.284 121.223 0.025 0.000 2.083 317 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 317 L C 2.317 179.288 176.870 0.168 0.000 1.083 317 L CA 0.991 55.816 54.840 -0.025 0.000 0.752 317 L CB -0.547 41.366 42.059 -0.244 0.000 0.899 317 L HN 0.212 nan 8.230 nan 0.000 0.433 318 F N 1.201 121.291 119.950 0.233 0.000 2.069 318 F HA -0.258 4.268 4.527 -0.002 0.000 0.298 318 F C 2.518 178.490 175.800 0.287 0.000 1.113 318 F CA 1.712 59.956 58.000 0.406 0.000 1.214 318 F CB -0.257 39.020 39.000 0.462 0.000 0.978 318 F HN -0.067 nan 8.300 nan 0.000 0.474 319 M N -0.110 119.593 119.600 0.172 0.000 2.213 319 M HA -0.195 4.284 4.480 -0.002 0.000 0.263 319 M C 1.463 177.734 176.300 -0.049 0.000 1.062 319 M CA 1.742 57.046 55.300 0.007 0.000 1.105 319 M CB -0.574 32.103 32.600 0.128 0.000 1.385 319 M HN 0.155 nan 8.290 nan 0.000 0.417 320 E N -0.517 119.689 120.200 0.011 0.000 2.494 320 E HA -0.090 4.259 4.350 -0.002 0.000 0.193 320 E C -0.039 176.529 176.600 -0.053 0.000 1.074 320 E CA -0.307 56.085 56.400 -0.012 0.000 0.867 320 E CB 0.017 29.734 29.700 0.029 0.000 0.924 320 E HN 0.373 nan 8.360 nan 0.000 0.502 321 W N 4.572 125.616 121.300 -0.427 0.000 2.469 321 W HA 0.067 4.726 4.660 -0.002 0.000 0.321 321 W C -2.320 173.834 176.519 -0.608 0.000 1.415 321 W CA -2.651 54.185 57.345 -0.848 0.000 1.308 321 W CB 0.335 29.218 29.460 -0.961 0.000 1.368 321 W HN -0.023 nan 8.180 nan 0.000 0.546 322 P HA 0.158 nan 4.420 nan 0.000 0.277 322 P C -0.721 176.377 177.300 -0.337 0.000 1.240 322 P CA -0.095 62.764 63.100 -0.403 0.000 0.798 322 P CB 0.714 32.098 31.700 -0.525 0.000 0.979 323 F N -1.047 118.811 119.950 -0.152 0.000 3.040 323 F HA -0.169 4.356 4.527 -0.002 0.000 0.298 323 F C 0.396 176.018 175.800 -0.296 0.000 0.948 323 F CA 0.717 58.615 58.000 -0.171 0.000 1.022 323 F CB -2.158 36.780 39.000 -0.104 0.000 1.023 323 F HN 0.326 nan 8.300 nan 0.000 0.742 324 K N 0.557 120.798 120.400 -0.265 0.000 2.562 324 K HA 0.493 4.812 4.320 -0.002 0.000 0.206 324 K C -1.368 175.072 176.600 -0.267 0.000 1.033 324 K CA -1.155 54.887 56.287 -0.407 0.000 1.029 324 K CB 1.074 33.159 32.500 -0.692 0.000 1.393 324 K HN 0.116 nan 8.250 nan 0.000 0.539 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 63.028 63.100 -0.119 0.000 0.800 325 P CB 0.000 31.654 31.700 -0.077 0.000 0.726