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 2abj_1_J DATA FIRST_RESID 19 DATA SEQUENCE VVGTFKAKDL IVTPATILKE KPDPNNLVFG TVFTDHMLTV EWSSEFGWEK DATA SEQUENCE PHIKPLQNLS LHPGSSALHY AVELFEGLKA FRGVDNKIRL FQPNLNMDRM DATA SEQUENCE YRSAVRATLP VFDKEELLEC IQQLVKLDQE WVPYSTSASL YIRPAFIGTE DATA SEQUENCE PSLGVKKPTK ALLFVLLSPV GPYFSSGTFN PVSLWANPKY VRAWKGGTGD DATA SEQUENCE CKMGGNYGSS LFAQCEDVDN GCQQVLWLYG RDHQITEVGT MNLFLYWINE DATA SEQUENCE DGEEELATPP LDGIILPGVT RRCILDLAHQ WGEFKVSERY LTMDDLTTAL DATA SEQUENCE EGNRVREMFS SGTACVVCPV SDILYKGETI HIPTMENGPK LASRILSKLT DATA SEQUENCE DIQYGREESD WTIVLS 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.180 176.094 0.143 0.000 1.182 19 V CA 0.000 62.354 62.300 0.090 0.000 1.235 19 V CB 0.000 31.879 31.823 0.094 0.000 1.184 20 V N 2.924 122.956 119.914 0.197 0.000 2.350 20 V HA 0.815 4.935 4.120 -0.000 0.000 0.276 20 V C 1.542 177.877 176.094 0.403 0.000 1.028 20 V CA 0.841 63.300 62.300 0.264 0.000 0.860 20 V CB 0.785 32.772 31.823 0.273 0.000 0.990 20 V HN 0.648 nan 8.190 nan 0.000 0.453 21 G N 4.596 113.596 108.800 0.334 0.000 2.448 21 G HA2 0.064 4.024 3.960 -0.000 0.000 0.218 21 G HA3 0.064 4.024 3.960 -0.000 0.000 0.218 21 G C 0.698 175.886 174.900 0.481 0.000 1.135 21 G CA 1.038 46.365 45.100 0.378 0.000 0.784 21 G HN 0.887 nan 8.290 nan 0.000 0.543 22 T N -0.798 113.951 114.554 0.324 0.000 2.932 22 T HA 0.478 4.828 4.350 -0.000 0.000 0.318 22 T C -0.752 173.925 174.700 -0.039 0.000 1.265 22 T CA -1.011 61.055 62.100 -0.056 0.000 1.036 22 T CB 0.806 69.500 68.868 -0.290 0.000 1.209 22 T HN 0.249 nan 8.240 nan 0.000 0.484 23 F N 1.844 121.659 119.950 -0.225 0.000 2.444 23 F HA 0.734 5.261 4.527 -0.000 0.000 0.331 23 F C 0.238 175.984 175.800 -0.090 0.000 1.167 23 F CA -0.557 57.394 58.000 -0.082 0.000 1.262 23 F CB 0.333 39.238 39.000 -0.158 0.000 1.196 23 F HN 0.352 nan 8.300 nan 0.000 0.583 24 K N 1.123 121.589 120.400 0.109 0.000 2.378 24 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 24 K C 0.357 177.004 176.600 0.078 0.000 0.931 24 K CA -0.632 55.664 56.287 0.015 0.000 0.794 24 K CB 2.075 34.581 32.500 0.009 0.000 1.181 24 K HN 0.745 nan 8.250 nan 0.000 0.425 25 A N 2.490 125.335 122.820 0.042 0.000 1.972 25 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 25 A C 1.979 179.573 177.584 0.017 0.000 1.169 25 A CA 1.527 53.588 52.037 0.040 0.000 0.635 25 A CB -0.275 18.736 19.000 0.017 0.000 0.810 25 A HN 0.820 nan 8.150 nan 0.000 0.446 26 K N -0.433 119.973 120.400 0.010 0.000 2.113 26 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 26 K C 0.466 177.068 176.600 0.004 0.000 1.047 26 K CA 1.720 58.010 56.287 0.004 0.000 0.928 26 K CB -0.152 32.351 32.500 0.005 0.000 0.716 26 K HN 0.402 nan 8.250 nan 0.000 0.446 27 D N 0.540 120.950 120.400 0.016 0.000 2.340 27 D HA -0.025 4.615 4.640 -0.000 0.000 0.220 27 D C 0.018 176.299 176.300 -0.032 0.000 1.039 27 D CA -0.034 53.970 54.000 0.007 0.000 0.866 27 D CB 0.027 40.852 40.800 0.041 0.000 0.913 27 D HN 0.041 nan 8.370 nan 0.000 0.523 28 L N 1.481 122.685 121.223 -0.032 0.000 2.640 28 L HA -0.022 4.318 4.340 -0.000 0.000 0.280 28 L C 0.105 176.899 176.870 -0.126 0.000 1.229 28 L CA 0.532 55.329 54.840 -0.072 0.000 0.919 28 L CB -0.066 41.968 42.059 -0.042 0.000 1.168 28 L HN -0.049 nan 8.230 nan 0.000 0.496 29 I N 5.716 126.142 120.570 -0.240 0.000 2.354 29 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 29 I C -0.405 175.609 176.117 -0.171 0.000 1.007 29 I CA -0.681 60.458 61.300 -0.269 0.000 1.167 29 I CB 1.636 39.321 38.000 -0.525 0.000 1.320 29 I HN 0.353 nan 8.210 nan 0.000 0.458 30 V N 5.237 125.101 119.914 -0.083 0.000 2.398 30 V HA 0.535 4.655 4.120 -0.000 0.000 0.286 30 V C -0.157 175.933 176.094 -0.006 0.000 1.026 30 V CA 0.217 62.491 62.300 -0.044 0.000 0.868 30 V CB 1.792 33.574 31.823 -0.068 0.000 0.982 30 V HN 0.733 nan 8.190 nan 0.000 0.443 31 T N 8.920 123.496 114.554 0.038 0.000 3.053 31 T HA 0.436 4.786 4.350 -0.000 0.000 0.363 31 T C -2.703 172.066 174.700 0.115 0.000 1.239 31 T CA -0.899 61.244 62.100 0.072 0.000 1.071 31 T CB 0.989 69.916 68.868 0.099 0.000 1.089 31 T HN 0.666 nan 8.240 nan 0.000 0.527 32 P HA 0.236 nan 4.420 nan 0.000 0.266 32 P C -0.285 177.170 177.300 0.258 0.000 1.195 32 P CA -0.296 62.931 63.100 0.212 0.000 0.768 32 P CB 0.414 32.180 31.700 0.110 0.000 0.838 33 A N 2.531 125.578 122.820 0.379 0.000 2.498 33 A HA 0.228 4.548 4.320 -0.000 0.000 0.239 33 A C 1.399 179.042 177.584 0.099 0.000 1.068 33 A CA 0.511 52.609 52.037 0.102 0.000 0.766 33 A CB -0.462 18.483 19.000 -0.092 0.000 1.003 33 A HN 0.663 nan 8.150 nan 0.000 0.497 34 T N -0.313 114.275 114.554 0.056 0.000 3.057 34 T HA 0.250 4.600 4.350 -0.000 0.000 0.254 34 T C 0.442 175.167 174.700 0.041 0.000 1.094 34 T CA 0.360 62.489 62.100 0.049 0.000 1.088 34 T CB -0.078 68.811 68.868 0.035 0.000 0.934 34 T HN 0.367 nan 8.240 nan 0.000 0.497 35 I N 2.097 122.687 120.570 0.033 0.000 2.436 35 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 35 I C -0.499 175.644 176.117 0.043 0.000 1.010 35 I CA -1.672 59.647 61.300 0.032 0.000 1.098 35 I CB 1.760 39.772 38.000 0.021 0.000 1.266 35 I HN 0.185 nan 8.210 nan 0.000 0.434 36 L N 5.461 126.720 121.223 0.059 0.000 2.322 36 L HA 0.480 4.820 4.340 -0.000 0.000 0.279 36 L C 0.426 177.355 176.870 0.098 0.000 1.036 36 L CA -0.853 54.043 54.840 0.094 0.000 0.807 36 L CB 1.474 43.596 42.059 0.105 0.000 1.226 36 L HN 0.457 nan 8.230 nan 0.000 0.433 37 K N 1.700 122.208 120.400 0.181 0.000 2.185 37 K HA 0.271 4.591 4.320 -0.000 0.000 0.271 37 K C -0.472 176.173 176.600 0.076 0.000 1.013 37 K CA -0.609 55.791 56.287 0.188 0.000 0.943 37 K CB 0.934 33.639 32.500 0.341 0.000 0.998 37 K HN 0.489 nan 8.250 nan 0.000 0.468 38 E N 2.431 122.643 120.200 0.020 0.000 2.360 38 E HA 0.008 4.358 4.350 -0.000 0.000 0.269 38 E C -0.397 176.095 176.600 -0.180 0.000 1.022 38 E CA -0.219 56.128 56.400 -0.088 0.000 0.887 38 E CB 0.653 30.326 29.700 -0.045 0.000 0.990 38 E HN 0.146 nan 8.360 nan 0.000 0.426 39 K N 3.385 123.556 120.400 -0.381 0.000 2.295 39 K HA 0.253 4.573 4.320 -0.000 0.000 0.270 39 K C -1.920 174.597 176.600 -0.139 0.000 1.011 39 K CA -1.512 54.487 56.287 -0.480 0.000 0.953 39 K CB -0.148 32.038 32.500 -0.523 0.000 0.956 39 K HN 0.422 nan 8.250 nan 0.000 0.477 40 P HA 0.120 nan 4.420 nan 0.000 0.278 40 P C -0.598 176.702 177.300 -0.000 0.000 1.266 40 P CA -0.493 62.618 63.100 0.018 0.000 0.807 40 P CB 0.539 32.279 31.700 0.066 0.000 1.094 41 D N 1.459 121.857 120.400 -0.003 0.000 2.382 41 D HA 0.022 4.662 4.640 -0.000 0.000 0.259 41 D C -1.200 175.102 176.300 0.005 0.000 1.224 41 D CA -1.671 52.327 54.000 -0.003 0.000 0.894 41 D CB 0.657 41.451 40.800 -0.009 0.000 1.127 41 D HN 0.147 nan 8.370 nan 0.000 0.487 42 P HA -0.107 nan 4.420 nan 0.000 0.222 42 P C 0.445 177.744 177.300 -0.002 0.000 1.147 42 P CA 0.700 63.815 63.100 0.023 0.000 0.790 42 P CB 0.432 32.164 31.700 0.053 0.000 0.780 43 N N -0.188 118.508 118.700 -0.008 0.000 2.412 43 N HA -0.000 4.740 4.740 -0.000 0.000 0.184 43 N C 0.318 175.806 175.510 -0.037 0.000 1.101 43 N CA 0.464 53.501 53.050 -0.022 0.000 0.881 43 N CB -0.221 38.259 38.487 -0.011 0.000 0.969 43 N HN 0.199 nan 8.380 nan 0.000 0.459 44 N N 0.707 119.387 118.700 -0.033 0.000 2.599 44 N HA 0.221 4.961 4.740 -0.000 0.000 0.309 44 N C -0.839 174.643 175.510 -0.047 0.000 1.743 44 N CA -0.054 52.973 53.050 -0.040 0.000 0.918 44 N CB 1.050 39.521 38.487 -0.027 0.000 1.339 44 N HN 0.093 nan 8.380 nan 0.000 0.493 45 L N 0.722 121.907 121.223 -0.064 0.000 2.275 45 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 45 L C 0.008 176.816 176.870 -0.104 0.000 1.046 45 L CA -0.831 53.965 54.840 -0.074 0.000 0.805 45 L CB 1.703 43.725 42.059 -0.062 0.000 1.193 45 L HN -0.202 nan 8.230 nan 0.000 0.426 46 V N 3.725 123.581 119.914 -0.097 0.000 2.394 46 V HA 0.191 4.311 4.120 -0.000 0.000 0.282 46 V C 0.002 176.042 176.094 -0.091 0.000 1.031 46 V CA -0.643 61.605 62.300 -0.087 0.000 0.881 46 V CB 1.310 33.094 31.823 -0.064 0.000 0.982 46 V HN 0.463 nan 8.190 nan 0.000 0.451 47 F N 4.782 124.620 119.950 -0.186 0.000 2.612 47 F HA 0.405 4.932 4.527 -0.000 0.000 0.389 47 F C 1.318 177.003 175.800 -0.191 0.000 1.055 47 F CA 1.374 59.268 58.000 -0.178 0.000 1.232 47 F CB 0.281 39.216 39.000 -0.109 0.000 1.044 47 F HN 0.871 nan 8.300 nan 0.000 0.560 48 G N 3.508 111.609 108.800 -1.165 0.000 2.153 48 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.252 48 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.252 48 G C 0.693 175.190 174.900 -0.671 0.000 0.994 48 G CA 0.844 45.295 45.100 -1.081 0.000 0.698 48 G HN 1.269 nan 8.290 nan 0.000 0.521 49 T N -3.672 110.541 114.554 -0.569 0.000 3.000 49 T HA 0.466 4.816 4.350 -0.000 0.000 0.248 49 T C 1.057 175.488 174.700 -0.448 0.000 1.034 49 T CA 1.067 62.946 62.100 -0.369 0.000 1.060 49 T CB 0.550 69.317 68.868 -0.168 0.000 0.983 49 T HN 1.670 nan 8.240 nan 0.000 0.482 50 V N 0.182 119.765 119.914 -0.552 0.000 2.513 50 V HA 0.824 4.944 4.120 -0.000 0.000 0.299 50 V C -1.376 174.328 176.094 -0.650 0.000 1.035 50 V CA -1.483 60.584 62.300 -0.389 0.000 0.889 50 V CB 0.851 32.611 31.823 -0.104 0.000 0.988 50 V HN 0.233 nan 8.190 nan 0.000 0.440 51 F N 2.696 122.536 119.950 -0.184 0.000 2.538 51 F HA 0.753 5.280 4.527 -0.000 0.000 0.325 51 F C 1.118 176.547 175.800 -0.618 0.000 1.066 51 F CA -0.113 57.702 58.000 -0.308 0.000 0.946 51 F CB 2.256 41.122 39.000 -0.223 0.000 1.199 51 F HN 0.884 nan 8.300 nan 0.000 0.473 52 T N -2.858 111.284 114.554 -0.687 0.000 2.753 52 T HA 0.108 4.458 4.350 -0.000 0.000 0.309 52 T C 0.712 174.937 174.700 -0.792 0.000 1.043 52 T CA -0.387 60.779 62.100 -1.557 0.000 0.964 52 T CB 0.519 68.529 68.868 -1.430 0.000 1.206 52 T HN 0.525 nan 8.240 nan 0.000 0.528 53 D N -0.000 120.038 120.400 -0.602 0.000 2.149 53 D HA 0.043 4.682 4.640 -0.000 0.000 0.201 53 D C 0.413 176.409 176.300 -0.507 0.000 0.972 53 D CA 1.329 55.126 54.000 -0.339 0.000 0.835 53 D CB -0.042 40.653 40.800 -0.176 0.000 0.966 53 D HN 0.633 nan 8.370 nan 0.000 0.476 54 H N -1.361 117.642 119.070 -0.113 0.000 2.771 54 H HA 0.534 5.090 4.556 -0.000 0.000 0.367 54 H C 0.047 175.328 175.328 -0.078 0.000 1.172 54 H CA -0.866 55.143 56.048 -0.064 0.000 1.186 54 H CB 1.926 31.677 29.762 -0.019 0.000 1.790 54 H HN -0.163 nan 8.280 nan 0.000 0.556 55 M N 0.820 120.471 119.600 0.085 0.000 2.575 55 M HA 0.505 4.985 4.480 -0.000 0.000 0.284 55 M C -1.876 174.452 176.300 0.046 0.000 1.253 55 M CA -1.271 54.051 55.300 0.036 0.000 0.861 55 M CB 2.467 35.062 32.600 -0.009 0.000 1.733 55 M HN 0.417 nan 8.290 nan 0.000 0.462 56 L N 2.309 123.551 121.223 0.032 0.000 2.325 56 L HA 0.826 5.166 4.340 -0.000 0.000 0.279 56 L C -0.651 176.236 176.870 0.028 0.000 1.054 56 L CA 0.624 55.468 54.840 0.007 0.000 0.804 56 L CB 1.811 43.840 42.059 -0.049 0.000 1.200 56 L HN 0.952 nan 8.230 nan 0.000 0.436 57 T N 1.997 116.559 114.554 0.015 0.000 2.916 57 T HA 0.769 5.119 4.350 -0.000 0.000 0.298 57 T C -1.056 173.631 174.700 -0.022 0.000 1.031 57 T CA -0.728 61.386 62.100 0.023 0.000 0.993 57 T CB 1.410 70.282 68.868 0.007 0.000 1.045 57 T HN 0.394 nan 8.240 nan 0.000 0.454 58 V N 2.133 122.021 119.914 -0.044 0.000 2.569 58 V HA 0.504 4.624 4.120 -0.000 0.000 0.301 58 V C -0.417 175.817 176.094 0.233 0.000 1.044 58 V CA -0.948 61.344 62.300 -0.014 0.000 0.874 58 V CB 1.656 33.197 31.823 -0.471 0.000 1.002 58 V HN 0.918 nan 8.190 nan 0.000 0.424 59 E N 2.396 122.746 120.200 0.250 0.000 2.313 59 E HA 0.369 4.719 4.350 -0.000 0.000 0.272 59 E C -1.178 175.617 176.600 0.326 0.000 1.038 59 E CA -0.269 56.279 56.400 0.248 0.000 0.863 59 E CB 2.592 32.373 29.700 0.135 0.000 1.060 59 E HN 0.750 nan 8.360 nan 0.000 0.402 60 W N 1.354 122.621 121.300 -0.056 0.000 3.022 60 W HA 0.343 5.003 4.660 -0.000 0.000 0.335 60 W C -0.993 175.437 176.519 -0.148 0.000 1.133 60 W CA -0.420 56.747 57.345 -0.297 0.000 1.219 60 W CB 1.347 30.233 29.460 -0.956 0.000 1.409 60 W HN 0.445 nan 8.180 nan 0.000 0.507 61 S N 1.706 116.793 115.700 -1.022 0.000 2.569 61 S HA 0.375 4.845 4.470 -0.000 0.000 0.280 61 S C 0.469 173.970 174.600 -1.832 0.000 1.111 61 S CA -0.092 57.466 58.200 -1.071 0.000 0.887 61 S CB 1.461 64.428 63.200 -0.388 0.000 1.095 61 S HN 0.841 nan 8.310 nan 0.000 0.476 62 S N 0.469 115.333 115.700 -1.394 0.000 2.423 62 S HA -0.147 4.323 4.470 -0.000 0.000 0.231 62 S C 1.413 175.689 174.600 -0.540 0.000 1.014 62 S CA 1.198 58.895 58.200 -0.838 0.000 0.965 62 S CB -0.664 62.354 63.200 -0.303 0.000 0.785 62 S HN 0.848 nan 8.310 nan 0.000 0.495 63 E N 0.301 120.157 120.200 -0.574 0.000 2.046 63 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 63 E C 0.813 176.972 176.600 -0.735 0.000 0.982 63 E CA 1.157 57.148 56.400 -0.682 0.000 0.800 63 E CB -0.059 29.097 29.700 -0.906 0.000 0.756 63 E HN 0.672 nan 8.360 nan 0.000 0.449 64 F N -0.509 119.281 119.950 -0.267 0.000 2.706 64 F HA 0.367 4.893 4.527 -0.000 0.000 0.308 64 F C 1.183 176.875 175.800 -0.180 0.000 1.095 64 F CA 0.392 58.287 58.000 -0.174 0.000 1.244 64 F CB 0.820 39.745 39.000 -0.126 0.000 1.063 64 F HN 0.224 nan 8.300 nan 0.000 0.582 65 G N 0.191 108.826 108.800 -0.275 0.000 2.539 65 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.256 65 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.256 65 G C -0.641 174.175 174.900 -0.139 0.000 1.233 65 G CA -0.626 44.321 45.100 -0.255 0.000 0.936 65 G HN 0.198 nan 8.290 nan 0.000 0.571 66 W N 1.460 122.976 121.300 0.359 0.000 2.304 66 W HA 0.574 5.234 4.660 -0.000 0.000 0.313 66 W C 0.797 177.477 176.519 0.268 0.000 1.323 66 W CA 0.119 57.729 57.345 0.441 0.000 1.223 66 W CB 0.811 30.601 29.460 0.550 0.000 1.237 66 W HN 0.755 nan 8.180 nan 0.000 0.535 67 E N 2.349 122.840 120.200 0.484 0.000 2.376 67 E HA 0.160 4.510 4.350 -0.000 0.000 0.254 67 E C -0.168 176.632 176.600 0.333 0.000 1.213 67 E CA -0.293 56.295 56.400 0.314 0.000 0.945 67 E CB 0.565 30.402 29.700 0.228 0.000 1.057 67 E HN 0.188 nan 8.360 nan 0.000 0.479 68 K N 2.207 122.748 120.400 0.235 0.000 2.382 68 K HA 0.165 4.485 4.320 -0.000 0.000 0.275 68 K C -2.116 174.584 176.600 0.167 0.000 1.009 68 K CA -1.410 54.978 56.287 0.170 0.000 0.970 68 K CB 0.275 32.815 32.500 0.065 0.000 0.934 68 K HN 0.390 nan 8.250 nan 0.000 0.479 69 P HA 0.097 nan 4.420 nan 0.000 0.279 69 P C -1.055 176.217 177.300 -0.047 0.000 1.239 69 P CA 0.033 63.129 63.100 -0.007 0.000 0.789 69 P CB 0.784 32.433 31.700 -0.086 0.000 0.933 70 H N 1.972 121.010 119.070 -0.053 0.000 2.529 70 H HA 0.431 4.987 4.556 -0.000 0.000 0.348 70 H C -0.144 175.164 175.328 -0.033 0.000 1.079 70 H CA -0.695 55.336 56.048 -0.028 0.000 1.198 70 H CB 1.694 31.447 29.762 -0.015 0.000 1.521 70 H HN 0.292 nan 8.280 nan 0.000 0.514 71 I N 4.631 125.232 120.570 0.053 0.000 2.321 71 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 71 I C -0.064 176.104 176.117 0.084 0.000 0.998 71 I CA -0.263 61.061 61.300 0.039 0.000 1.227 71 I CB 0.840 38.823 38.000 -0.029 0.000 1.368 71 I HN 0.504 nan 8.210 nan 0.000 0.466 72 K N 5.767 126.245 120.400 0.130 0.000 2.533 72 K HA 0.658 4.977 4.320 -0.000 0.000 0.284 72 K C -3.159 173.553 176.600 0.186 0.000 1.025 72 K CA -2.092 54.294 56.287 0.164 0.000 0.900 72 K CB 1.313 33.876 32.500 0.104 0.000 1.519 72 K HN 0.000 nan 8.250 nan 0.000 0.432 73 P HA -0.032 nan 4.420 nan 0.000 0.266 73 P C -0.507 176.745 177.300 -0.081 0.000 1.195 73 P CA -0.387 62.676 63.100 -0.060 0.000 0.768 73 P CB 0.286 31.947 31.700 -0.066 0.000 0.838 74 L N 4.033 125.173 121.223 -0.139 0.000 2.578 74 L HA 0.039 4.379 4.340 -0.000 0.000 0.279 74 L C 0.230 177.014 176.870 -0.143 0.000 1.227 74 L CA 1.365 56.116 54.840 -0.148 0.000 0.900 74 L CB -0.550 41.404 42.059 -0.175 0.000 1.144 74 L HN 0.467 nan 8.230 nan 0.000 0.496 75 Q N 2.627 122.329 119.800 -0.162 0.000 2.575 75 Q HA 0.441 4.781 4.340 -0.000 0.000 0.290 75 Q C -1.134 174.752 176.000 -0.190 0.000 0.963 75 Q CA -1.173 54.540 55.803 -0.150 0.000 0.783 75 Q CB 0.657 29.326 28.738 -0.115 0.000 1.467 75 Q HN 0.529 nan 8.270 nan 0.000 0.402 76 N N 0.592 119.193 118.700 -0.166 0.000 2.374 76 N HA 0.206 4.946 4.740 -0.000 0.000 0.241 76 N C -0.660 174.736 175.510 -0.191 0.000 1.262 76 N CA 0.195 53.138 53.050 -0.177 0.000 0.880 76 N CB 0.295 38.704 38.487 -0.130 0.000 1.105 76 N HN 0.433 nan 8.380 nan 0.000 0.438 77 L N 0.385 121.475 121.223 -0.221 0.000 2.305 77 L HA 0.252 4.592 4.340 -0.000 0.000 0.281 77 L C 0.775 177.567 176.870 -0.130 0.000 1.085 77 L CA -0.460 54.254 54.840 -0.210 0.000 0.813 77 L CB 1.155 43.040 42.059 -0.291 0.000 1.157 77 L HN 0.371 nan 8.230 nan 0.000 0.436 78 S N 3.950 119.591 115.700 -0.098 0.000 2.404 78 S HA 0.542 5.012 4.470 -0.000 0.000 0.309 78 S C -0.586 173.995 174.600 -0.031 0.000 1.076 78 S CA -0.590 57.573 58.200 -0.062 0.000 1.095 78 S CB -0.066 63.102 63.200 -0.053 0.000 0.972 78 S HN 0.294 nan 8.310 nan 0.000 0.484 79 L N 5.489 126.701 121.223 -0.018 0.000 2.362 79 L HA 0.419 4.759 4.340 -0.000 0.000 0.275 79 L C 0.395 177.297 176.870 0.052 0.000 0.998 79 L CA -0.653 54.205 54.840 0.029 0.000 0.820 79 L CB 1.394 43.468 42.059 0.025 0.000 1.270 79 L HN 0.701 nan 8.230 nan 0.000 0.415 80 H N 5.953 125.030 119.070 0.012 0.000 3.094 80 H HA 0.012 4.568 4.556 -0.000 0.000 0.320 80 H C -1.564 173.786 175.328 0.036 0.000 1.000 80 H CA -0.488 55.571 56.048 0.018 0.000 1.413 80 H CB 1.269 31.043 29.762 0.020 0.000 1.405 80 H HN 0.390 nan 8.280 nan 0.000 0.586 81 P HA -0.057 nan 4.420 nan 0.000 0.228 81 P C 1.118 178.595 177.300 0.294 0.000 1.151 81 P CA 1.175 64.302 63.100 0.046 0.000 0.770 81 P CB -0.017 31.645 31.700 -0.062 0.000 0.786 82 G N -0.408 108.670 108.800 0.462 0.000 2.985 82 G HA2 -0.032 3.927 3.960 -0.000 0.000 0.209 82 G HA3 -0.032 3.927 3.960 -0.000 0.000 0.209 82 G C 0.440 175.422 174.900 0.136 0.000 1.165 82 G CA -0.078 45.160 45.100 0.229 0.000 0.776 82 G HN 0.170 nan 8.290 nan 0.000 0.541 83 S N 1.112 116.955 115.700 0.238 0.000 2.673 83 S HA 0.055 4.525 4.470 -0.000 0.000 0.308 83 S C 1.885 176.595 174.600 0.184 0.000 1.246 83 S CA 0.440 58.741 58.200 0.167 0.000 1.077 83 S CB 0.971 64.262 63.200 0.151 0.000 0.814 83 S HN 0.574 nan 8.310 nan 0.000 0.503 84 S N 3.432 119.206 115.700 0.122 0.000 2.442 84 S HA -0.136 4.334 4.470 -0.000 0.000 0.236 84 S C 1.926 176.597 174.600 0.119 0.000 1.007 84 S CA 0.582 58.857 58.200 0.124 0.000 0.965 84 S CB -0.401 62.910 63.200 0.186 0.000 0.773 84 S HN 0.823 nan 8.310 nan 0.000 0.504 85 A N 1.782 124.669 122.820 0.112 0.000 2.019 85 A HA 0.148 4.468 4.320 -0.000 0.000 0.219 85 A C 2.160 179.779 177.584 0.059 0.000 1.164 85 A CA 1.259 53.355 52.037 0.098 0.000 0.644 85 A CB -0.657 18.413 19.000 0.116 0.000 0.805 85 A HN 0.600 nan 8.150 nan 0.000 0.449 86 L N -2.255 118.985 121.223 0.028 0.000 2.477 86 L HA 0.077 4.417 4.340 -0.000 0.000 0.220 86 L C 2.197 178.883 176.870 -0.308 0.000 1.106 86 L CA 0.421 55.194 54.840 -0.111 0.000 0.851 86 L CB -0.352 41.619 42.059 -0.146 0.000 0.994 86 L HN 0.459 nan 8.230 nan 0.000 0.462 87 H N -1.627 117.304 119.070 -0.232 0.000 2.430 87 H HA 0.123 4.679 4.556 -0.000 0.000 0.297 87 H C 0.659 175.733 175.328 -0.424 0.000 1.016 87 H CA 0.813 56.571 56.048 -0.482 0.000 1.294 87 H CB 0.702 29.905 29.762 -0.932 0.000 1.465 87 H HN 0.201 nan 8.280 nan 0.000 0.547 88 Y N -0.019 120.382 120.300 0.168 0.000 2.696 88 Y HA 0.520 5.069 4.550 -0.000 0.000 0.260 88 Y C 1.017 176.964 175.900 0.079 0.000 1.165 88 Y CA -0.328 57.835 58.100 0.104 0.000 1.189 88 Y CB 0.246 38.756 38.460 0.084 0.000 1.180 88 Y HN 0.189 nan 8.280 nan 0.000 0.538 89 A N -0.275 122.642 122.820 0.162 0.000 2.745 89 A HA -0.198 4.122 4.320 -0.000 0.000 0.296 89 A C -0.032 177.624 177.584 0.120 0.000 1.500 89 A CA 0.727 52.843 52.037 0.131 0.000 0.766 89 A CB -2.291 16.788 19.000 0.131 0.000 1.030 89 A HN 0.134 nan 8.150 nan 0.000 0.489 90 V N 1.364 121.348 119.914 0.117 0.000 2.287 90 V HA 0.473 4.593 4.120 -0.000 0.000 0.246 90 V C 0.439 176.556 176.094 0.038 0.000 1.165 90 V CA 1.070 63.409 62.300 0.065 0.000 1.088 90 V CB -0.542 31.324 31.823 0.072 0.000 1.242 90 V HN 0.873 nan 8.190 nan 0.000 0.497 91 E N 5.722 125.945 120.200 0.039 0.000 2.388 91 E HA 0.694 5.043 4.350 -0.000 0.000 0.281 91 E C -1.803 174.858 176.600 0.102 0.000 1.046 91 E CA -1.064 55.381 56.400 0.075 0.000 0.825 91 E CB 2.327 32.107 29.700 0.133 0.000 1.243 91 E HN 0.271 nan 8.360 nan 0.000 0.438 92 L N -0.940 120.367 121.223 0.141 0.000 2.600 92 L HA 0.820 5.160 4.340 -0.000 0.000 0.257 92 L C -1.427 175.589 176.870 0.243 0.000 1.048 92 L CA -0.922 54.017 54.840 0.165 0.000 0.869 92 L CB 1.076 43.173 42.059 0.063 0.000 1.482 92 L HN 0.839 nan 8.230 nan 0.000 0.408 93 F N -1.357 118.616 119.950 0.037 0.000 2.664 93 F HA 0.946 5.473 4.527 -0.000 0.000 0.317 93 F C -0.671 175.136 175.800 0.010 0.000 1.108 93 F CA -0.573 57.422 58.000 -0.008 0.000 0.957 93 F CB 1.475 40.455 39.000 -0.033 0.000 1.365 93 F HN 0.561 nan 8.300 nan 0.000 0.475 94 E N -0.211 120.060 120.200 0.119 0.000 2.423 94 E HA 0.699 5.049 4.350 -0.000 0.000 0.269 94 E C -1.279 175.418 176.600 0.162 0.000 0.948 94 E CA -1.059 55.362 56.400 0.034 0.000 0.802 94 E CB 2.112 31.808 29.700 -0.007 0.000 1.339 94 E HN 1.057 nan 8.360 nan 0.000 0.445 95 G N 1.190 110.043 108.800 0.089 0.000 2.668 95 G HA2 0.539 4.499 3.960 -0.000 0.000 0.284 95 G HA3 0.539 4.499 3.960 -0.000 0.000 0.284 95 G C -1.233 173.649 174.900 -0.029 0.000 1.456 95 G CA -0.452 44.653 45.100 0.008 0.000 1.214 95 G HN 0.152 nan 8.290 nan 0.000 0.568 96 L N -1.232 119.858 121.223 -0.222 0.000 2.502 96 L HA 0.838 5.178 4.340 -0.000 0.000 0.253 96 L C -0.740 176.046 176.870 -0.139 0.000 1.070 96 L CA -2.016 52.790 54.840 -0.056 0.000 0.871 96 L CB 0.856 42.916 42.059 0.003 0.000 1.487 96 L HN 0.484 nan 8.230 nan 0.000 0.408 97 K N -0.029 120.347 120.400 -0.040 0.000 2.477 97 K HA 0.912 5.232 4.320 -0.000 0.000 0.255 97 K C -1.202 175.207 176.600 -0.319 0.000 0.952 97 K CA -0.655 55.484 56.287 -0.247 0.000 0.826 97 K CB 2.730 34.959 32.500 -0.453 0.000 1.331 97 K HN 0.967 nan 8.250 nan 0.000 0.437 98 A N 2.051 124.616 122.820 -0.424 0.000 2.317 98 A HA 0.775 5.095 4.320 -0.000 0.000 0.327 98 A C -1.295 175.966 177.584 -0.538 0.000 1.178 98 A CA -0.505 51.358 52.037 -0.291 0.000 0.817 98 A CB 0.137 19.065 19.000 -0.119 0.000 1.189 98 A HN 0.538 nan 8.150 nan 0.000 0.489 99 F N 0.809 120.700 119.950 -0.099 0.000 2.493 99 F HA 0.511 5.038 4.527 -0.000 0.000 0.329 99 F C 0.576 176.307 175.800 -0.114 0.000 1.126 99 F CA -0.500 57.363 58.000 -0.227 0.000 0.937 99 F CB 1.974 40.627 39.000 -0.579 0.000 1.146 99 F HN 0.660 nan 8.300 nan 0.000 0.442 100 R N 2.203 122.776 120.500 0.123 0.000 2.242 100 R HA 0.493 4.833 4.340 -0.000 0.000 0.334 100 R C 0.428 176.876 176.300 0.246 0.000 1.071 100 R CA -0.210 55.950 56.100 0.099 0.000 0.922 100 R CB 0.214 30.476 30.300 -0.063 0.000 1.023 100 R HN 0.892 nan 8.270 nan 0.000 0.458 101 G N 1.478 110.392 108.800 0.191 0.000 2.651 101 G HA2 0.099 4.059 3.960 -0.000 0.000 0.260 101 G HA3 0.099 4.059 3.960 -0.000 0.000 0.260 101 G C 1.112 176.132 174.900 0.200 0.000 1.216 101 G CA -0.177 45.064 45.100 0.234 0.000 0.913 101 G HN 0.586 nan 8.290 nan 0.000 0.535 102 V N -1.625 118.394 119.914 0.176 0.000 2.720 102 V HA -0.071 4.049 4.120 -0.000 0.000 0.256 102 V C 1.586 177.734 176.094 0.091 0.000 1.082 102 V CA 2.139 64.506 62.300 0.112 0.000 1.101 102 V CB -0.607 31.265 31.823 0.081 0.000 0.693 102 V HN 0.649 nan 8.190 nan 0.000 0.479 103 D N -0.700 119.755 120.400 0.091 0.000 2.358 103 D HA 0.067 4.707 4.640 -0.000 0.000 0.224 103 D C 0.995 177.342 176.300 0.080 0.000 1.123 103 D CA 0.157 54.202 54.000 0.075 0.000 0.833 103 D CB -0.856 39.983 40.800 0.064 0.000 0.946 103 D HN 0.517 nan 8.370 nan 0.000 0.505 104 N N 0.185 118.941 118.700 0.093 0.000 2.713 104 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 104 N C -1.053 174.497 175.510 0.067 0.000 1.117 104 N CA 0.768 53.870 53.050 0.087 0.000 0.770 104 N CB -1.055 37.498 38.487 0.111 0.000 1.137 104 N HN 0.382 nan 8.380 nan 0.000 0.566 105 K N 0.403 120.845 120.400 0.070 0.000 2.201 105 K HA 0.385 4.705 4.320 -0.000 0.000 0.278 105 K C 0.195 176.834 176.600 0.064 0.000 1.027 105 K CA -0.593 55.731 56.287 0.061 0.000 0.909 105 K CB 1.073 33.610 32.500 0.060 0.000 1.062 105 K HN 0.181 nan 8.250 nan 0.000 0.465 106 I N 3.236 123.836 120.570 0.050 0.000 2.441 106 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 106 I C 0.314 176.476 176.117 0.076 0.000 1.049 106 I CA -0.117 61.215 61.300 0.053 0.000 1.381 106 I CB 0.791 38.807 38.000 0.027 0.000 1.409 106 I HN 0.376 nan 8.210 nan 0.000 0.523 107 R N 5.708 126.278 120.500 0.116 0.000 2.686 107 R HA 0.667 5.007 4.340 -0.000 0.000 0.286 107 R C -1.217 175.213 176.300 0.216 0.000 0.969 107 R CA -0.816 55.373 56.100 0.149 0.000 0.898 107 R CB 2.074 32.465 30.300 0.151 0.000 1.183 107 R HN 0.512 nan 8.270 nan 0.000 0.456 108 L N 2.418 123.749 121.223 0.181 0.000 2.360 108 L HA 0.499 4.839 4.340 -0.000 0.000 0.271 108 L C -0.657 176.385 176.870 0.288 0.000 1.057 108 L CA -0.638 54.331 54.840 0.215 0.000 0.803 108 L CB 0.969 43.093 42.059 0.109 0.000 1.207 108 L HN 0.503 nan 8.230 nan 0.000 0.445 109 F N 2.462 122.521 119.950 0.181 0.000 2.403 109 F HA 0.264 4.791 4.527 -0.000 0.000 0.355 109 F C 0.272 176.105 175.800 0.056 0.000 1.119 109 F CA -0.435 57.644 58.000 0.132 0.000 1.007 109 F CB 0.629 39.731 39.000 0.171 0.000 1.194 109 F HN 0.522 nan 8.300 nan 0.000 0.443 110 Q N 5.092 124.620 119.800 -0.453 0.000 2.434 110 Q HA -0.188 4.152 4.340 -0.000 0.000 0.299 110 Q C -1.828 174.080 176.000 -0.154 0.000 1.286 110 Q CA 0.729 56.288 55.803 -0.406 0.000 0.872 110 Q CB -1.124 27.206 28.738 -0.680 0.000 1.193 110 Q HN 0.566 nan 8.270 nan 0.000 0.466 111 P HA -0.133 nan 4.420 nan 0.000 0.223 111 P C 0.688 177.971 177.300 -0.028 0.000 1.151 111 P CA 1.057 64.147 63.100 -0.016 0.000 0.787 111 P CB 0.004 31.708 31.700 0.007 0.000 0.788 112 N N -0.109 118.561 118.700 -0.050 0.000 2.223 112 N HA -0.050 4.690 4.740 -0.000 0.000 0.185 112 N C 1.861 177.339 175.510 -0.054 0.000 1.016 112 N CA 0.677 53.698 53.050 -0.048 0.000 0.863 112 N CB -0.551 37.900 38.487 -0.059 0.000 0.983 112 N HN 0.121 nan 8.380 nan 0.000 0.429 113 L N 0.642 121.819 121.223 -0.077 0.000 2.141 113 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 113 L C 1.740 178.589 176.870 -0.036 0.000 1.094 113 L CA 0.870 55.666 54.840 -0.074 0.000 0.763 113 L CB -0.418 41.573 42.059 -0.114 0.000 0.908 113 L HN 0.331 nan 8.230 nan 0.000 0.437 114 N N -0.200 118.489 118.700 -0.019 0.000 2.188 114 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 114 N C 1.883 177.418 175.510 0.042 0.000 1.018 114 N CA 1.187 54.242 53.050 0.007 0.000 0.858 114 N CB -0.036 38.456 38.487 0.009 0.000 0.989 114 N HN 0.278 nan 8.380 nan 0.000 0.426 115 M N 1.228 120.858 119.600 0.049 0.000 2.117 115 M HA -0.096 4.383 4.480 -0.000 0.000 0.262 115 M C 1.259 177.620 176.300 0.101 0.000 1.065 115 M CA 1.272 56.641 55.300 0.115 0.000 1.114 115 M CB -1.104 31.547 32.600 0.086 0.000 1.361 115 M HN -0.021 nan 8.290 nan 0.000 0.408 116 D N -0.094 120.316 120.400 0.016 0.000 2.104 116 D HA -0.161 4.478 4.640 -0.000 0.000 0.194 116 D C 2.146 178.471 176.300 0.041 0.000 0.994 116 D CA 1.240 55.230 54.000 -0.016 0.000 0.830 116 D CB -0.308 40.462 40.800 -0.051 0.000 0.959 116 D HN 0.314 nan 8.370 nan 0.000 0.452 117 R N -0.206 120.313 120.500 0.033 0.000 2.092 117 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 117 R C 2.302 178.641 176.300 0.066 0.000 1.119 117 R CA 0.810 56.926 56.100 0.026 0.000 0.970 117 R CB -0.184 30.111 30.300 -0.008 0.000 0.864 117 R HN 0.156 nan 8.270 nan 0.000 0.440 118 M N -0.562 119.112 119.600 0.122 0.000 2.117 118 M HA -0.222 4.258 4.480 -0.000 0.000 0.262 118 M C 1.824 178.297 176.300 0.289 0.000 1.065 118 M CA 1.695 57.120 55.300 0.208 0.000 1.114 118 M CB -0.243 32.526 32.600 0.281 0.000 1.361 118 M HN 0.246 nan 8.290 nan 0.000 0.408 119 Y N 0.746 121.102 120.300 0.092 0.000 2.128 119 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 119 Y C 2.292 178.154 175.900 -0.063 0.000 1.154 119 Y CA 1.998 60.016 58.100 -0.137 0.000 1.149 119 Y CB -0.131 38.127 38.460 -0.337 0.000 0.976 119 Y HN 0.177 nan 8.280 nan 0.000 0.505 120 R N -0.719 119.882 120.500 0.167 0.000 2.096 120 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 120 R C 2.417 178.715 176.300 -0.003 0.000 1.127 120 R CA 1.525 57.671 56.100 0.076 0.000 0.968 120 R CB -0.386 29.947 30.300 0.054 0.000 0.861 120 R HN 0.238 nan 8.270 nan 0.000 0.440 121 S N 0.674 116.378 115.700 0.007 0.000 2.383 121 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 121 S C 2.031 176.609 174.600 -0.036 0.000 1.026 121 S CA 1.120 59.309 58.200 -0.018 0.000 0.981 121 S CB -0.089 63.105 63.200 -0.011 0.000 0.818 121 S HN 0.464 nan 8.310 nan 0.000 0.472 122 A N 1.247 124.059 122.820 -0.014 0.000 1.902 122 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 122 A C 2.330 179.808 177.584 -0.177 0.000 1.181 122 A CA 1.453 53.444 52.037 -0.075 0.000 0.623 122 A CB -0.894 18.168 19.000 0.102 0.000 0.818 122 A HN 0.341 nan 8.150 nan 0.000 0.443 123 V N -0.127 119.668 119.914 -0.198 0.000 2.295 123 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 123 V C 2.656 178.682 176.094 -0.113 0.000 1.049 123 V CA 2.392 64.590 62.300 -0.170 0.000 1.024 123 V CB -0.799 30.942 31.823 -0.138 0.000 0.648 123 V HN 0.602 nan 8.190 nan 0.000 0.447 124 R N 0.636 121.081 120.500 -0.091 0.000 2.096 124 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 124 R C 2.057 178.309 176.300 -0.081 0.000 1.127 124 R CA 1.689 57.744 56.100 -0.076 0.000 0.968 124 R CB -0.663 29.596 30.300 -0.068 0.000 0.861 124 R HN 0.502 nan 8.270 nan 0.000 0.440 125 A N -0.826 121.933 122.820 -0.101 0.000 2.123 125 A HA 0.027 4.347 4.320 -0.000 0.000 0.214 125 A C 0.881 178.386 177.584 -0.131 0.000 1.152 125 A CA 1.288 53.260 52.037 -0.109 0.000 0.728 125 A CB -0.435 18.483 19.000 -0.136 0.000 0.814 125 A HN 0.597 nan 8.150 nan 0.000 0.464 126 T N -3.539 110.926 114.554 -0.148 0.000 4.886 126 T HA -0.177 4.173 4.350 -0.000 0.000 0.295 126 T C -0.052 174.503 174.700 -0.242 0.000 1.495 126 T CA 1.004 63.010 62.100 -0.156 0.000 2.670 126 T CB -2.840 65.967 68.868 -0.101 0.000 1.686 126 T HN 0.370 nan 8.240 nan 0.000 0.981 127 L N 1.585 122.602 121.223 -0.344 0.000 2.418 127 L HA 0.524 4.864 4.340 -0.000 0.000 0.265 127 L C -1.401 175.177 176.870 -0.486 0.000 1.143 127 L CA -2.514 51.983 54.840 -0.572 0.000 0.809 127 L CB 0.498 41.949 42.059 -1.015 0.000 1.124 127 L HN 0.095 nan 8.230 nan 0.000 0.456 128 P HA 0.003 nan 4.420 nan 0.000 0.268 128 P C -0.404 176.970 177.300 0.125 0.000 1.205 128 P CA -0.097 62.657 63.100 -0.576 0.000 0.771 128 P CB 0.780 31.427 31.700 -1.755 0.000 0.858 129 V N 4.428 124.375 119.914 0.055 0.000 2.811 129 V HA 0.270 4.390 4.120 -0.000 0.000 0.302 129 V C 0.378 176.721 176.094 0.415 0.000 1.063 129 V CA 0.521 62.825 62.300 0.007 0.000 1.088 129 V CB -0.370 31.365 31.823 -0.146 0.000 0.982 129 V HN 0.575 nan 8.190 nan 0.000 0.485 130 F N 1.226 121.299 119.950 0.206 0.000 2.664 130 F HA 0.557 5.084 4.527 -0.000 0.000 0.317 130 F C -0.539 175.246 175.800 -0.026 0.000 1.108 130 F CA -1.449 56.526 58.000 -0.041 0.000 0.957 130 F CB 1.247 40.053 39.000 -0.325 0.000 1.365 130 F HN 0.391 nan 8.300 nan 0.000 0.475 131 D N 1.705 122.031 120.400 -0.124 0.000 2.317 131 D HA 0.154 4.794 4.640 -0.000 0.000 0.252 131 D C 0.439 176.723 176.300 -0.026 0.000 1.174 131 D CA 0.038 53.951 54.000 -0.144 0.000 0.866 131 D CB 1.495 42.169 40.800 -0.211 0.000 1.127 131 D HN 0.705 nan 8.370 nan 0.000 0.467 132 K N 2.447 122.814 120.400 -0.055 0.000 2.097 132 K HA -0.116 4.203 4.320 -0.000 0.000 0.206 132 K C 1.535 178.151 176.600 0.027 0.000 1.049 132 K CA 0.826 57.151 56.287 0.062 0.000 0.933 132 K CB 0.363 32.815 32.500 -0.081 0.000 0.717 132 K HN 0.433 nan 8.250 nan 0.000 0.442 133 E N 0.743 120.914 120.200 -0.048 0.000 2.152 133 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 133 E C 1.869 178.437 176.600 -0.053 0.000 0.983 133 E CA 0.830 57.202 56.400 -0.048 0.000 0.818 133 E CB 0.129 29.792 29.700 -0.062 0.000 0.758 133 E HN 0.271 nan 8.360 nan 0.000 0.467 134 E N 0.779 120.915 120.200 -0.106 0.000 2.072 134 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 134 E C 2.217 178.784 176.600 -0.054 0.000 0.985 134 E CA 0.426 56.739 56.400 -0.146 0.000 0.801 134 E CB -0.337 29.151 29.700 -0.353 0.000 0.750 134 E HN 0.151 nan 8.360 nan 0.000 0.452 135 L N 0.984 122.187 121.223 -0.034 0.000 2.056 135 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 135 L C 2.304 179.197 176.870 0.039 0.000 1.078 135 L CA 1.198 56.095 54.840 0.095 0.000 0.749 135 L CB -0.707 41.365 42.059 0.022 0.000 0.901 135 L HN 0.096 nan 8.230 nan 0.000 0.433 136 L N -0.135 121.103 121.223 0.026 0.000 2.012 136 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 136 L C 2.505 179.377 176.870 0.004 0.000 1.073 136 L CA 2.184 57.029 54.840 0.010 0.000 0.748 136 L CB -0.916 41.146 42.059 0.006 0.000 0.891 136 L HN 0.467 nan 8.230 nan 0.000 0.431 137 E N -0.944 119.258 120.200 0.003 0.000 2.110 137 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 137 E C 2.238 178.843 176.600 0.008 0.000 0.988 137 E CA 1.796 58.197 56.400 0.002 0.000 0.804 137 E CB -0.662 29.035 29.700 -0.004 0.000 0.745 137 E HN 0.622 nan 8.360 nan 0.000 0.458 138 C N -0.065 119.250 119.300 0.025 0.000 2.429 138 C HA -0.040 4.419 4.460 -0.000 0.000 0.277 138 C C 2.620 177.603 174.990 -0.012 0.000 1.262 138 C CA 0.601 59.629 59.018 0.017 0.000 1.733 138 C CB -0.979 26.791 27.740 0.050 0.000 2.010 138 C HN 0.469 nan 8.230 nan 0.000 0.483 139 I N 0.343 120.903 120.570 -0.017 0.000 2.202 139 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 139 I C 2.747 178.853 176.117 -0.018 0.000 1.091 139 I CA 1.448 62.730 61.300 -0.030 0.000 1.368 139 I CB -0.633 37.344 38.000 -0.039 0.000 1.058 139 I HN 0.458 nan 8.210 nan 0.000 0.410 140 Q N 0.290 120.085 119.800 -0.008 0.000 2.096 140 Q HA -0.259 4.080 4.340 -0.000 0.000 0.204 140 Q C 2.260 178.259 176.000 -0.002 0.000 0.982 140 Q CA 1.313 57.116 55.803 -0.001 0.000 0.850 140 Q CB -0.258 28.482 28.738 0.003 0.000 0.901 140 Q HN 0.533 nan 8.270 nan 0.000 0.422 141 Q N 0.478 120.273 119.800 -0.007 0.000 2.124 141 Q HA -0.130 4.209 4.340 -0.000 0.000 0.202 141 Q C 2.180 178.167 176.000 -0.020 0.000 0.977 141 Q CA 0.862 56.657 55.803 -0.014 0.000 0.850 141 Q CB -0.413 28.314 28.738 -0.018 0.000 0.901 141 Q HN 0.297 nan 8.270 nan 0.000 0.429 142 L N -0.060 121.151 121.223 -0.020 0.000 2.027 142 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 142 L C 2.147 179.019 176.870 0.003 0.000 1.074 142 L CA 1.326 56.155 54.840 -0.018 0.000 0.745 142 L CB -0.542 41.507 42.059 -0.016 0.000 0.898 142 L HN -0.060 nan 8.230 nan 0.000 0.433 143 V N 0.074 119.991 119.914 0.004 0.000 2.358 143 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 143 V C 2.660 178.777 176.094 0.040 0.000 1.047 143 V CA 2.052 64.365 62.300 0.021 0.000 1.035 143 V CB -0.786 31.040 31.823 0.005 0.000 0.658 143 V HN 0.540 nan 8.190 nan 0.000 0.452 144 K N -0.106 120.308 120.400 0.024 0.000 2.063 144 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 144 K C 2.167 178.790 176.600 0.037 0.000 1.048 144 K CA 1.816 58.120 56.287 0.028 0.000 0.928 144 K CB -0.234 32.275 32.500 0.014 0.000 0.713 144 K HN 0.356 nan 8.250 nan 0.000 0.442 145 L N 1.306 122.538 121.223 0.015 0.000 2.093 145 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 145 L C 0.700 177.628 176.870 0.097 0.000 1.085 145 L CA 1.895 56.734 54.840 -0.003 0.000 0.755 145 L CB -0.089 41.896 42.059 -0.124 0.000 0.904 145 L HN 0.104 nan 8.230 nan 0.000 0.435 146 D N -1.107 119.386 120.400 0.154 0.000 2.491 146 D HA 0.009 4.649 4.640 -0.000 0.000 0.228 146 D C 1.774 178.274 176.300 0.333 0.000 1.183 146 D CA 0.256 54.455 54.000 0.332 0.000 0.827 146 D CB 0.262 41.204 40.800 0.237 0.000 0.989 146 D HN 0.612 nan 8.370 nan 0.000 0.494 147 Q N 0.323 120.238 119.800 0.192 0.000 2.234 147 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 147 Q C 0.884 176.959 176.000 0.126 0.000 0.980 147 Q CA 1.031 56.912 55.803 0.130 0.000 0.869 147 Q CB -0.021 28.763 28.738 0.076 0.000 0.912 147 Q HN -0.016 nan 8.270 nan 0.000 0.436 148 E N 0.281 120.569 120.200 0.147 0.000 2.401 148 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 148 E C 0.972 177.596 176.600 0.039 0.000 1.023 148 E CA 0.717 57.178 56.400 0.102 0.000 0.859 148 E CB -0.224 29.501 29.700 0.042 0.000 0.780 148 E HN 0.612 nan 8.360 nan 0.000 0.523 149 W N 0.635 121.971 121.300 0.060 0.000 2.678 149 W HA 0.002 4.662 4.660 -0.000 0.000 0.256 149 W C 0.546 177.065 176.519 0.000 0.000 1.280 149 W CA 0.016 57.386 57.345 0.040 0.000 1.345 149 W CB 0.129 29.611 29.460 0.036 0.000 1.118 149 W HN -0.288 nan 8.180 nan 0.000 0.629 150 V N 3.727 123.730 119.914 0.148 0.000 2.425 150 V HA 0.019 4.139 4.120 -0.000 0.000 0.276 150 V C -1.787 174.270 176.094 -0.060 0.000 1.017 150 V CA -1.519 60.792 62.300 0.019 0.000 1.062 150 V CB -0.446 31.352 31.823 -0.042 0.000 0.997 150 V HN -0.287 nan 8.190 nan 0.000 0.476 151 P HA 0.044 nan 4.420 nan 0.000 0.266 151 P C -0.681 176.604 177.300 -0.025 0.000 1.195 151 P CA 0.018 63.144 63.100 0.044 0.000 0.768 151 P CB 0.186 31.938 31.700 0.088 0.000 0.838 152 Y N 1.474 121.810 120.300 0.060 0.000 2.570 152 Y HA 0.381 4.931 4.550 -0.000 0.000 0.336 152 Y C 0.999 176.933 175.900 0.057 0.000 1.284 152 Y CA 0.663 58.798 58.100 0.059 0.000 1.761 152 Y CB -0.152 38.324 38.460 0.027 0.000 1.724 152 Y HN 0.209 nan 8.280 nan 0.000 0.455 153 S N -0.207 115.584 115.700 0.152 0.000 2.560 153 S HA 0.195 4.665 4.470 -0.000 0.000 0.283 153 S C 0.485 175.130 174.600 0.074 0.000 1.141 153 S CA -0.467 57.795 58.200 0.103 0.000 0.902 153 S CB 0.649 63.904 63.200 0.093 0.000 1.104 153 S HN 0.474 nan 8.310 nan 0.000 0.454 154 T N 0.546 115.060 114.554 -0.068 0.000 3.169 154 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 154 T C 1.243 175.686 174.700 -0.429 0.000 1.111 154 T CA 0.647 62.490 62.100 -0.429 0.000 1.010 154 T CB -0.267 68.370 68.868 -0.386 0.000 0.984 154 T HN 0.770 nan 8.240 nan 0.000 0.537 155 S N -0.462 115.210 115.700 -0.047 0.000 2.666 155 S HA 0.702 5.172 4.470 -0.000 0.000 0.239 155 S C 0.524 175.201 174.600 0.128 0.000 1.031 155 S CA -0.290 57.964 58.200 0.090 0.000 1.015 155 S CB 0.315 63.582 63.200 0.112 0.000 0.981 155 S HN 0.651 nan 8.310 nan 0.000 0.547 156 A N 1.459 124.389 122.820 0.184 0.000 2.384 156 A HA 0.933 5.253 4.320 -0.000 0.000 0.312 156 A C -0.047 177.684 177.584 0.244 0.000 1.113 156 A CA -0.324 51.815 52.037 0.170 0.000 0.779 156 A CB 1.703 20.756 19.000 0.089 0.000 1.307 156 A HN 0.958 nan 8.150 nan 0.000 0.436 157 S N -0.438 115.333 115.700 0.118 0.000 2.688 157 S HA 0.689 5.159 4.470 -0.000 0.000 0.275 157 S C -1.568 172.997 174.600 -0.058 0.000 1.175 157 S CA -0.586 57.586 58.200 -0.048 0.000 0.818 157 S CB 0.967 63.968 63.200 -0.332 0.000 1.157 157 S HN 1.463 nan 8.310 nan 0.000 0.482 158 L N 2.205 123.339 121.223 -0.148 0.000 2.276 158 L HA 0.550 4.890 4.340 -0.000 0.000 0.286 158 L C -1.122 175.718 176.870 -0.051 0.000 1.024 158 L CA -0.609 54.199 54.840 -0.055 0.000 0.826 158 L CB 0.580 42.619 42.059 -0.033 0.000 1.211 158 L HN 0.795 nan 8.230 nan 0.000 0.422 159 Y N 5.696 125.942 120.300 -0.089 0.000 2.377 159 Y HA 0.499 5.049 4.550 -0.000 0.000 0.330 159 Y C -0.294 175.585 175.900 -0.035 0.000 1.108 159 Y CA -0.187 57.890 58.100 -0.037 0.000 1.308 159 Y CB 0.573 39.043 38.460 0.017 0.000 1.216 159 Y HN 0.516 nan 8.280 nan 0.000 0.518 160 I N 7.367 127.607 120.570 -0.550 0.000 2.362 160 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 160 I C -0.529 175.265 176.117 -0.538 0.000 0.994 160 I CA -0.917 60.152 61.300 -0.385 0.000 1.158 160 I CB 1.400 39.257 38.000 -0.238 0.000 1.315 160 I HN 0.424 nan 8.210 nan 0.000 0.451 161 R N 8.750 129.104 120.500 -0.244 0.000 2.505 161 R HA 0.469 4.809 4.340 -0.000 0.000 0.284 161 R C -2.838 173.412 176.300 -0.084 0.000 1.324 161 R CA -2.418 53.624 56.100 -0.097 0.000 1.432 161 R CB 0.366 30.742 30.300 0.127 0.000 1.107 161 R HN 0.170 nan 8.270 nan 0.000 0.587 162 P HA 0.301 nan 4.420 nan 0.000 0.276 162 P C -1.292 175.895 177.300 -0.188 0.000 1.235 162 P CA -0.284 62.714 63.100 -0.170 0.000 0.772 162 P CB 1.694 33.307 31.700 -0.144 0.000 0.871 163 A N 3.382 125.935 122.820 -0.444 0.000 2.449 163 A HA 0.755 5.075 4.320 -0.000 0.000 0.302 163 A C -1.764 175.557 177.584 -0.439 0.000 1.048 163 A CA -0.406 51.320 52.037 -0.519 0.000 0.708 163 A CB 1.082 19.490 19.000 -0.986 0.000 1.274 163 A HN 0.392 nan 8.150 nan 0.000 0.410 164 F N 3.227 123.026 119.950 -0.250 0.000 2.612 164 F HA 0.598 5.125 4.527 -0.000 0.000 0.332 164 F C -0.736 175.080 175.800 0.026 0.000 1.167 164 F CA -1.817 56.137 58.000 -0.076 0.000 0.970 164 F CB 1.428 40.419 39.000 -0.015 0.000 1.234 164 F HN 0.631 nan 8.300 nan 0.000 0.453 165 I N 1.917 122.711 120.570 0.373 0.000 2.646 165 I HA 0.861 5.031 4.170 -0.000 0.000 0.299 165 I C 0.187 176.388 176.117 0.140 0.000 1.036 165 I CA -1.129 60.299 61.300 0.213 0.000 1.074 165 I CB 2.112 40.286 38.000 0.291 0.000 1.258 165 I HN 0.617 nan 8.210 nan 0.000 0.430 166 G N 2.142 110.980 108.800 0.064 0.000 2.380 166 G HA2 0.431 4.391 3.960 -0.000 0.000 0.262 166 G HA3 0.431 4.391 3.960 -0.000 0.000 0.262 166 G C 0.491 175.460 174.900 0.115 0.000 1.243 166 G CA 0.007 45.146 45.100 0.064 0.000 0.865 166 G HN 0.903 nan 8.290 nan 0.000 0.513 167 T N -0.845 113.785 114.554 0.127 0.000 3.132 167 T HA 0.185 4.535 4.350 -0.000 0.000 0.274 167 T C 0.501 175.249 174.700 0.081 0.000 1.011 167 T CA -0.418 61.753 62.100 0.118 0.000 0.899 167 T CB 0.304 69.250 68.868 0.130 0.000 1.089 167 T HN 0.481 nan 8.240 nan 0.000 0.543 168 E N 4.140 124.384 120.200 0.073 0.000 2.752 168 E HA 0.021 4.371 4.350 -0.000 0.000 0.241 168 E C -1.344 175.236 176.600 -0.033 0.000 1.016 168 E CA -1.467 54.950 56.400 0.029 0.000 0.952 168 E CB 0.748 30.482 29.700 0.056 0.000 0.921 168 E HN 0.182 nan 8.360 nan 0.000 0.515 169 P HA -0.061 nan 4.420 nan 0.000 0.225 169 P C -0.268 176.877 177.300 -0.259 0.000 1.156 169 P CA 0.441 63.315 63.100 -0.377 0.000 0.787 169 P CB 0.109 31.354 31.700 -0.759 0.000 0.802 170 S N -0.352 115.264 115.700 -0.140 0.000 2.601 170 S HA 0.272 4.742 4.470 -0.000 0.000 0.271 170 S C 1.066 175.640 174.600 -0.043 0.000 1.305 170 S CA -0.629 57.522 58.200 -0.081 0.000 1.022 170 S CB 0.563 63.733 63.200 -0.050 0.000 0.940 170 S HN -0.055 nan 8.310 nan 0.000 0.525 171 L N 1.202 122.407 121.223 -0.029 0.000 2.567 171 L HA 0.257 4.597 4.340 -0.000 0.000 0.225 171 L C 1.611 178.576 176.870 0.157 0.000 1.119 171 L CA -0.062 54.782 54.840 0.007 0.000 0.871 171 L CB -0.943 41.090 42.059 -0.043 0.000 1.036 171 L HN 0.921 nan 8.230 nan 0.000 0.459 172 G N 0.448 109.295 108.800 0.077 0.000 2.432 172 G HA2 0.274 4.234 3.960 -0.000 0.000 0.239 172 G HA3 0.274 4.234 3.960 -0.000 0.000 0.239 172 G C -0.120 174.778 174.900 -0.004 0.000 1.291 172 G CA -0.321 44.796 45.100 0.028 0.000 0.863 172 G HN -0.073 nan 8.290 nan 0.000 0.560 173 V N 3.453 123.250 119.914 -0.195 0.000 2.356 173 V HA 0.375 4.494 4.120 -0.000 0.000 0.258 173 V C 0.507 176.496 176.094 -0.176 0.000 1.065 173 V CA 0.063 62.120 62.300 -0.405 0.000 0.935 173 V CB -0.669 30.788 31.823 -0.610 0.000 1.061 173 V HN 0.948 nan 8.190 nan 0.000 0.484 174 K N 3.086 123.437 120.400 -0.083 0.000 2.579 174 K HA 0.491 4.811 4.320 -0.000 0.000 0.284 174 K C -0.786 175.809 176.600 -0.009 0.000 0.990 174 K CA -1.163 55.100 56.287 -0.039 0.000 0.880 174 K CB 1.873 34.360 32.500 -0.021 0.000 1.488 174 K HN 0.216 nan 8.250 nan 0.000 0.425 175 K N 2.441 122.834 120.400 -0.011 0.000 2.491 175 K HA 0.050 4.370 4.320 -0.000 0.000 0.279 175 K C -1.899 174.718 176.600 0.030 0.000 1.026 175 K CA -0.865 55.419 56.287 -0.006 0.000 1.070 175 K CB 0.206 32.702 32.500 -0.007 0.000 0.887 175 K HN 0.386 nan 8.250 nan 0.000 0.481 176 P HA -0.017 nan 4.420 nan 0.000 0.271 176 P C 0.001 177.431 177.300 0.215 0.000 1.216 176 P CA -0.073 63.081 63.100 0.090 0.000 0.776 176 P CB 1.023 32.757 31.700 0.057 0.000 0.881 177 T N -1.322 113.350 114.554 0.197 0.000 3.054 177 T HA 0.214 4.564 4.350 -0.000 0.000 0.255 177 T C 0.381 175.153 174.700 0.119 0.000 1.035 177 T CA -0.022 62.184 62.100 0.176 0.000 0.941 177 T CB 0.122 68.991 68.868 0.003 0.000 1.026 177 T HN 0.401 nan 8.240 nan 0.000 0.533 178 K N 0.381 120.931 120.400 0.250 0.000 2.535 178 K HA 0.699 5.019 4.320 -0.000 0.000 0.251 178 K C -1.858 174.925 176.600 0.305 0.000 0.942 178 K CA -0.665 55.753 56.287 0.218 0.000 0.798 178 K CB 2.069 34.615 32.500 0.076 0.000 1.267 178 K HN 0.215 nan 8.250 nan 0.000 0.434 179 A N 3.668 126.720 122.820 0.386 0.000 2.594 179 A HA 0.694 5.013 4.320 -0.000 0.000 0.291 179 A C -2.019 175.773 177.584 0.345 0.000 1.105 179 A CA -0.821 51.402 52.037 0.310 0.000 0.694 179 A CB 1.657 20.781 19.000 0.208 0.000 1.291 179 A HN 0.610 nan 8.150 nan 0.000 0.410 180 L N 1.753 123.214 121.223 0.397 0.000 2.406 180 L HA 0.597 4.937 4.340 -0.000 0.000 0.272 180 L C -1.673 175.482 176.870 0.475 0.000 0.980 180 L CA -0.644 54.431 54.840 0.392 0.000 0.831 180 L CB 1.429 43.680 42.059 0.319 0.000 1.253 180 L HN 0.817 nan 8.230 nan 0.000 0.406 181 L N 5.872 127.251 121.223 0.260 0.000 2.282 181 L HA 0.578 4.918 4.340 -0.000 0.000 0.288 181 L C -1.044 175.822 176.870 -0.006 0.000 1.033 181 L CA -0.480 54.287 54.840 -0.123 0.000 0.807 181 L CB 1.134 42.798 42.059 -0.659 0.000 1.209 181 L HN 0.578 nan 8.230 nan 0.000 0.423 182 F N 3.474 123.356 119.950 -0.113 0.000 2.613 182 F HA 0.844 5.371 4.527 -0.000 0.000 0.314 182 F C -1.539 174.200 175.800 -0.102 0.000 1.075 182 F CA -1.082 56.854 58.000 -0.107 0.000 0.945 182 F CB 1.432 40.396 39.000 -0.061 0.000 1.310 182 F HN 0.011 nan 8.300 nan 0.000 0.467 183 V N 3.167 123.127 119.914 0.076 0.000 2.577 183 V HA 0.522 4.642 4.120 -0.000 0.000 0.303 183 V C -0.978 175.163 176.094 0.078 0.000 1.042 183 V CA -0.528 61.767 62.300 -0.009 0.000 0.872 183 V CB 1.451 33.231 31.823 -0.072 0.000 0.998 183 V HN 0.702 nan 8.190 nan 0.000 0.423 184 L N 5.173 126.443 121.223 0.078 0.000 2.334 184 L HA 0.683 5.023 4.340 -0.000 0.000 0.272 184 L C -0.354 176.560 176.870 0.073 0.000 1.020 184 L CA -0.303 54.601 54.840 0.106 0.000 0.812 184 L CB 1.734 43.903 42.059 0.184 0.000 1.264 184 L HN 0.472 nan 8.230 nan 0.000 0.439 185 L N 1.173 122.437 121.223 0.068 0.000 2.365 185 L HA 0.743 5.083 4.340 -0.000 0.000 0.273 185 L C -0.332 176.526 176.870 -0.020 0.000 1.000 185 L CA -0.432 54.406 54.840 -0.003 0.000 0.819 185 L CB 2.002 44.015 42.059 -0.077 0.000 1.284 185 L HN 0.565 nan 8.230 nan 0.000 0.418 186 S N 2.981 118.647 115.700 -0.056 0.000 2.720 186 S HA 0.538 5.008 4.470 -0.000 0.000 0.278 186 S C -2.796 171.738 174.600 -0.109 0.000 1.172 186 S CA -1.085 56.988 58.200 -0.213 0.000 1.019 186 S CB 1.846 64.785 63.200 -0.435 0.000 1.049 186 S HN 0.210 nan 8.310 nan 0.000 0.483 187 P HA 0.211 nan 4.420 nan 0.000 0.268 187 P C -0.940 176.336 177.300 -0.041 0.000 1.204 187 P CA -0.193 62.917 63.100 0.016 0.000 0.768 187 P CB 0.852 32.617 31.700 0.109 0.000 0.842 188 V N 3.165 123.089 119.914 0.017 0.000 2.823 188 V HA 0.855 4.975 4.120 -0.000 0.000 0.312 188 V C 0.089 176.204 176.094 0.035 0.000 1.072 188 V CA -0.450 61.873 62.300 0.039 0.000 0.937 188 V CB 2.089 34.027 31.823 0.191 0.000 1.013 188 V HN 0.682 nan 8.190 nan 0.000 0.430 189 G N 4.392 113.169 108.800 -0.038 0.000 2.753 189 G HA2 0.728 4.688 3.960 -0.000 0.000 0.285 189 G HA3 0.728 4.688 3.960 -0.000 0.000 0.285 189 G C -2.844 171.959 174.900 -0.161 0.000 1.344 189 G CA -1.413 43.633 45.100 -0.091 0.000 1.050 189 G HN 0.662 nan 8.290 nan 0.000 0.532 190 P HA 0.188 nan 4.420 nan 0.000 0.275 190 P C -0.737 176.268 177.300 -0.491 0.000 1.228 190 P CA -0.149 62.632 63.100 -0.533 0.000 0.786 190 P CB 1.071 32.167 31.700 -1.007 0.000 0.927 191 Y N 0.647 120.724 120.300 -0.371 0.000 2.503 191 Y HA 0.101 4.651 4.550 -0.000 0.000 0.278 191 Y C 1.389 177.269 175.900 -0.033 0.000 1.111 191 Y CA 0.278 58.306 58.100 -0.119 0.000 1.270 191 Y CB -0.480 37.992 38.460 0.019 0.000 1.063 191 Y HN 0.243 nan 8.280 nan 0.000 0.548 192 F N -0.910 119.154 119.950 0.191 0.000 2.403 192 F HA 0.581 5.107 4.527 -0.000 0.000 0.320 192 F C 0.330 176.144 175.800 0.022 0.000 1.176 192 F CA -1.229 56.813 58.000 0.070 0.000 1.206 192 F CB 0.479 39.398 39.000 -0.135 0.000 1.235 192 F HN -0.320 nan 8.300 nan 0.000 0.565 193 S N -0.355 115.511 115.700 0.277 0.000 2.535 193 S HA 0.437 4.907 4.470 -0.000 0.000 0.272 193 S C -0.528 174.148 174.600 0.126 0.000 1.149 193 S CA -0.337 57.949 58.200 0.143 0.000 0.888 193 S CB 1.089 64.337 63.200 0.081 0.000 1.110 193 S HN 1.065 nan 8.310 nan 0.000 0.463 194 S N 1.990 117.743 115.700 0.089 0.000 3.521 194 S HA -0.188 4.282 4.470 -0.000 0.000 0.362 194 S C 1.223 175.849 174.600 0.044 0.000 1.044 194 S CA 1.624 59.858 58.200 0.057 0.000 1.091 194 S CB -1.772 61.455 63.200 0.045 0.000 0.908 194 S HN 2.144 nan 8.310 nan 0.000 0.473 195 G N -0.667 108.161 108.800 0.046 0.000 2.268 195 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.240 195 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.240 195 G C 0.189 175.031 174.900 -0.096 0.000 1.010 195 G CA 0.578 45.659 45.100 -0.031 0.000 0.618 195 G HN 1.771 nan 8.290 nan 0.000 0.516 196 T N -1.505 113.037 114.554 -0.020 0.000 2.930 196 T HA 0.713 5.063 4.350 -0.000 0.000 0.290 196 T C 0.215 174.949 174.700 0.057 0.000 1.052 196 T CA -0.852 61.226 62.100 -0.036 0.000 1.017 196 T CB 1.980 70.876 68.868 0.046 0.000 1.137 196 T HN 0.387 nan 8.240 nan 0.000 0.511 197 F N 1.367 121.378 119.950 0.101 0.000 2.589 197 F HA 0.166 4.693 4.527 -0.000 0.000 0.352 197 F C 1.218 177.102 175.800 0.139 0.000 1.168 197 F CA 0.024 58.118 58.000 0.156 0.000 1.353 197 F CB 0.320 39.378 39.000 0.097 0.000 1.116 197 F HN 0.610 nan 8.300 nan 0.000 0.608 198 N N 3.790 122.726 118.700 0.393 0.000 2.609 198 N HA 0.245 4.985 4.740 -0.000 0.000 0.234 198 N C -2.528 173.102 175.510 0.199 0.000 1.001 198 N CA -1.413 51.783 53.050 0.244 0.000 0.926 198 N CB 0.576 39.181 38.487 0.198 0.000 1.130 198 N HN 0.220 nan 8.380 nan 0.000 0.510 199 P HA 0.016 nan 4.420 nan 0.000 0.270 199 P C -0.406 176.942 177.300 0.080 0.000 1.223 199 P CA -0.313 62.841 63.100 0.091 0.000 0.785 199 P CB 0.842 32.589 31.700 0.079 0.000 0.923 200 V N -1.470 118.477 119.914 0.055 0.000 2.667 200 V HA 0.583 4.703 4.120 -0.000 0.000 0.308 200 V C -0.005 176.115 176.094 0.045 0.000 1.048 200 V CA -0.738 61.594 62.300 0.053 0.000 0.928 200 V CB 1.539 33.390 31.823 0.046 0.000 1.004 200 V HN 0.471 nan 8.190 nan 0.000 0.444 201 S N 4.229 119.962 115.700 0.055 0.000 2.525 201 S HA 0.729 5.199 4.470 -0.000 0.000 0.278 201 S C -0.339 174.300 174.600 0.065 0.000 1.234 201 S CA -0.543 57.695 58.200 0.062 0.000 1.058 201 S CB 0.839 64.088 63.200 0.081 0.000 0.983 201 S HN 0.660 nan 8.310 nan 0.000 0.495 202 L N 2.547 123.807 121.223 0.062 0.000 2.334 202 L HA 0.498 4.838 4.340 -0.000 0.000 0.276 202 L C -0.484 176.465 176.870 0.132 0.000 1.014 202 L CA -0.640 54.234 54.840 0.057 0.000 0.815 202 L CB 1.208 43.260 42.059 -0.011 0.000 1.268 202 L HN 0.658 nan 8.230 nan 0.000 0.428 203 W N 3.621 124.874 121.300 -0.079 0.000 2.314 203 W HA 0.626 5.286 4.660 -0.000 0.000 0.310 203 W C -1.067 175.409 176.519 -0.072 0.000 1.075 203 W CA -0.810 56.502 57.345 -0.054 0.000 1.253 203 W CB 1.589 31.012 29.460 -0.061 0.000 1.238 203 W HN 0.529 nan 8.180 nan 0.000 0.440 204 A N 5.944 128.503 122.820 -0.435 0.000 2.394 204 A HA 0.245 4.565 4.320 -0.000 0.000 0.333 204 A C -0.922 176.401 177.584 -0.435 0.000 1.397 204 A CA -0.565 51.267 52.037 -0.341 0.000 0.884 204 A CB 0.300 19.174 19.000 -0.211 0.000 1.147 204 A HN 0.569 nan 8.150 nan 0.000 0.505 205 N N 3.853 122.319 118.700 -0.391 0.000 2.483 205 N HA 0.388 5.128 4.740 -0.000 0.000 0.267 205 N C -2.091 173.401 175.510 -0.029 0.000 0.998 205 N CA -2.188 50.717 53.050 -0.242 0.000 0.918 205 N CB 2.111 40.535 38.487 -0.105 0.000 1.215 205 N HN 0.250 nan 8.380 nan 0.000 0.500 206 P HA -0.026 nan 4.420 nan 0.000 0.239 206 P C 0.510 177.827 177.300 0.028 0.000 1.184 206 P CA 0.622 63.761 63.100 0.065 0.000 0.760 206 P CB 0.487 32.225 31.700 0.063 0.000 0.884 207 K N -0.914 119.413 120.400 -0.122 0.000 2.283 207 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 207 K C 0.251 176.703 176.600 -0.247 0.000 1.048 207 K CA 0.876 57.007 56.287 -0.260 0.000 0.948 207 K CB -0.181 32.042 32.500 -0.462 0.000 0.742 207 K HN 0.273 nan 8.250 nan 0.000 0.458 208 Y N -0.629 119.800 120.300 0.215 0.000 2.420 208 Y HA 0.383 4.933 4.550 -0.000 0.000 0.334 208 Y C -0.120 176.022 175.900 0.404 0.000 1.094 208 Y CA -1.239 57.054 58.100 0.321 0.000 1.126 208 Y CB 1.493 40.217 38.460 0.440 0.000 1.217 208 Y HN -0.371 nan 8.280 nan 0.000 0.462 209 V N 4.347 124.595 119.914 0.556 0.000 2.588 209 V HA 0.414 4.534 4.120 -0.000 0.000 0.304 209 V C 0.570 176.867 176.094 0.338 0.000 1.042 209 V CA -0.692 61.905 62.300 0.496 0.000 0.877 209 V CB 1.686 33.772 31.823 0.438 0.000 0.996 209 V HN 0.976 nan 8.190 nan 0.000 0.425 210 R N 4.236 124.771 120.500 0.060 0.000 2.073 210 R HA 0.391 4.731 4.340 -0.000 0.000 0.229 210 R C 0.448 176.560 176.300 -0.313 0.000 1.120 210 R CA 1.324 57.060 56.100 -0.607 0.000 0.967 210 R CB 0.293 29.851 30.300 -1.237 0.000 0.862 210 R HN 0.892 nan 8.270 nan 0.000 0.436 211 A N -0.690 122.050 122.820 -0.134 0.000 2.608 211 A HA 0.481 4.801 4.320 -0.000 0.000 0.292 211 A C -2.099 175.441 177.584 -0.072 0.000 1.066 211 A CA -0.823 51.015 52.037 -0.332 0.000 0.676 211 A CB 0.485 19.189 19.000 -0.494 0.000 1.277 211 A HN 0.384 nan 8.150 nan 0.000 0.413 212 W N 0.736 121.966 121.300 -0.116 0.000 2.962 212 W HA 0.746 5.406 4.660 -0.000 0.000 0.341 212 W C -0.531 175.943 176.519 -0.075 0.000 1.155 212 W CA -1.030 56.300 57.345 -0.024 0.000 1.165 212 W CB 0.926 30.488 29.460 0.170 0.000 1.435 212 W HN 0.531 nan 8.180 nan 0.000 0.546 213 K N 1.614 122.124 120.400 0.182 0.000 2.484 213 K HA 0.317 4.637 4.320 -0.000 0.000 0.280 213 K C 0.932 177.643 176.600 0.185 0.000 1.013 213 K CA 1.274 57.625 56.287 0.106 0.000 1.029 213 K CB 0.361 32.958 32.500 0.161 0.000 0.902 213 K HN 1.155 nan 8.250 nan 0.000 0.481 214 G N 1.993 110.827 108.800 0.057 0.000 2.195 214 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.246 214 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.246 214 G C 0.581 175.481 174.900 0.000 0.000 0.984 214 G CA 0.080 45.231 45.100 0.085 0.000 0.633 214 G HN 0.853 nan 8.290 nan 0.000 0.525 215 G N -0.828 107.788 108.800 -0.306 0.000 2.630 215 G HA2 0.584 4.544 3.960 -0.000 0.000 0.223 215 G HA3 0.584 4.544 3.960 -0.000 0.000 0.223 215 G C 0.958 175.583 174.900 -0.458 0.000 1.434 215 G CA 1.230 45.923 45.100 -0.679 0.000 1.057 215 G HN 1.235 nan 8.290 nan 0.000 0.570 216 T N -3.759 110.471 114.554 -0.540 0.000 3.200 216 T HA 0.312 4.661 4.350 -0.000 0.000 0.284 216 T C 1.787 176.275 174.700 -0.353 0.000 1.009 216 T CA 0.811 62.706 62.100 -0.341 0.000 0.907 216 T CB 0.724 69.447 68.868 -0.242 0.000 1.120 216 T HN 0.642 nan 8.240 nan 0.000 0.534 217 G N 2.753 111.285 108.800 -0.447 0.000 2.470 217 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 217 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 217 G C 1.146 175.882 174.900 -0.273 0.000 1.121 217 G CA 0.944 45.804 45.100 -0.401 0.000 0.766 217 G HN 0.703 nan 8.290 nan 0.000 0.553 218 D N -0.717 119.548 120.400 -0.224 0.000 2.319 218 D HA 0.102 4.742 4.640 -0.000 0.000 0.230 218 D C 0.465 176.691 176.300 -0.124 0.000 1.094 218 D CA -0.381 53.525 54.000 -0.156 0.000 0.856 218 D CB -0.651 40.068 40.800 -0.134 0.000 0.915 218 D HN 0.144 nan 8.370 nan 0.000 0.517 219 C N -0.170 119.049 119.300 -0.136 0.000 2.779 219 C HA 0.453 4.913 4.460 -0.000 0.000 0.314 219 C C 0.583 175.517 174.990 -0.093 0.000 1.231 219 C CA -1.009 57.946 59.018 -0.106 0.000 1.652 219 C CB 2.014 29.696 27.740 -0.097 0.000 2.198 219 C HN 0.062 nan 8.230 nan 0.000 0.483 220 K N 1.356 121.682 120.400 -0.122 0.000 3.141 220 K HA 0.333 4.653 4.320 -0.000 0.000 0.248 220 K C -0.275 176.228 176.600 -0.162 0.000 1.282 220 K CA 0.118 56.269 56.287 -0.228 0.000 1.251 220 K CB -0.093 32.085 32.500 -0.538 0.000 1.533 220 K HN 0.613 nan 8.250 nan 0.000 0.409 221 M N -0.617 119.007 119.600 0.039 0.000 2.249 221 M HA 0.128 4.608 4.480 -0.000 0.000 0.351 221 M C 1.594 178.087 176.300 0.321 0.000 1.180 221 M CA -0.171 55.197 55.300 0.114 0.000 1.127 221 M CB 1.457 34.075 32.600 0.029 0.000 1.546 221 M HN 0.384 nan 8.290 nan 0.000 0.461 222 G N 1.681 110.696 108.800 0.357 0.000 2.469 222 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 222 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 222 G C 1.310 176.421 174.900 0.352 0.000 1.136 222 G CA 1.062 46.426 45.100 0.440 0.000 0.759 222 G HN 0.988 nan 8.290 nan 0.000 0.562 223 G N 0.755 109.671 108.800 0.194 0.000 2.485 223 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.221 223 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.221 223 G C 1.608 176.526 174.900 0.030 0.000 1.115 223 G CA 1.081 46.248 45.100 0.112 0.000 0.751 223 G HN 0.604 nan 8.290 nan 0.000 0.567 224 N N -0.932 117.713 118.700 -0.092 0.000 2.381 224 N HA -0.070 4.670 4.740 -0.000 0.000 0.182 224 N C 1.516 176.718 175.510 -0.513 0.000 1.025 224 N CA 0.992 53.783 53.050 -0.432 0.000 0.888 224 N CB -0.142 37.882 38.487 -0.772 0.000 0.965 224 N HN 0.524 nan 8.380 nan 0.000 0.438 225 Y N -0.619 119.717 120.300 0.061 0.000 2.522 225 Y HA 0.287 4.837 4.550 -0.000 0.000 0.277 225 Y C 2.501 178.455 175.900 0.089 0.000 1.104 225 Y CA 0.051 58.200 58.100 0.081 0.000 1.260 225 Y CB -0.445 38.095 38.460 0.134 0.000 1.151 225 Y HN -0.034 nan 8.280 nan 0.000 0.539 226 G N 0.148 109.075 108.800 0.212 0.000 2.442 226 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 226 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 226 G C 1.676 176.664 174.900 0.147 0.000 1.141 226 G CA 1.422 46.619 45.100 0.162 0.000 0.763 226 G HN 0.449 nan 8.290 nan 0.000 0.554 227 S N 0.523 116.297 115.700 0.124 0.000 2.561 227 S HA 0.010 4.480 4.470 -0.000 0.000 0.225 227 S C 2.134 176.836 174.600 0.171 0.000 0.977 227 S CA 1.205 59.486 58.200 0.135 0.000 0.926 227 S CB 0.007 63.283 63.200 0.127 0.000 0.769 227 S HN 0.529 nan 8.310 nan 0.000 0.533 228 S N 1.159 116.965 115.700 0.177 0.000 2.517 228 S HA 0.274 4.744 4.470 -0.000 0.000 0.214 228 S C 1.639 176.426 174.600 0.312 0.000 0.991 228 S CA -0.300 58.091 58.200 0.317 0.000 0.906 228 S CB -0.648 62.714 63.200 0.270 0.000 0.789 228 S HN 0.467 nan 8.310 nan 0.000 0.513 229 L N -0.045 121.312 121.223 0.224 0.000 2.079 229 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 229 L C 2.376 179.314 176.870 0.113 0.000 1.081 229 L CA 1.724 56.661 54.840 0.162 0.000 0.752 229 L CB -0.665 41.479 42.059 0.141 0.000 0.896 229 L HN 0.340 nan 8.230 nan 0.000 0.433 230 F N 0.848 120.799 119.950 0.003 0.000 2.102 230 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 230 F C 2.512 178.199 175.800 -0.187 0.000 1.105 230 F CA 1.475 59.440 58.000 -0.060 0.000 1.239 230 F CB -0.177 38.806 39.000 -0.028 0.000 0.991 230 F HN -0.006 nan 8.300 nan 0.000 0.474 231 A N -0.476 122.257 122.820 -0.144 0.000 1.933 231 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 231 A C 2.032 179.510 177.584 -0.177 0.000 1.175 231 A CA 1.743 53.551 52.037 -0.382 0.000 0.628 231 A CB -0.906 17.795 19.000 -0.498 0.000 0.814 231 A HN 0.526 nan 8.150 nan 0.000 0.444 232 Q N -0.370 119.385 119.800 -0.076 0.000 2.119 232 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 232 Q C 1.924 177.839 176.000 -0.142 0.000 0.972 232 Q CA 2.285 58.052 55.803 -0.061 0.000 0.847 232 Q CB -0.985 27.779 28.738 0.044 0.000 0.903 232 Q HN 0.611 nan 8.270 nan 0.000 0.433 233 C N 0.471 119.655 119.300 -0.194 0.000 2.453 233 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 233 C C 2.509 177.293 174.990 -0.343 0.000 1.262 233 C CA 1.059 59.925 59.018 -0.254 0.000 1.718 233 C CB -0.899 26.662 27.740 -0.298 0.000 2.031 233 C HN 0.745 nan 8.230 nan 0.000 0.480 234 E N 1.207 121.148 120.200 -0.432 0.000 2.077 234 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 234 E C 1.600 177.734 176.600 -0.778 0.000 0.989 234 E CA 1.903 58.002 56.400 -0.501 0.000 0.800 234 E CB -0.272 29.244 29.700 -0.307 0.000 0.746 234 E HN 0.723 nan 8.360 nan 0.000 0.452 235 D N -0.359 119.644 120.400 -0.662 0.000 2.126 235 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 235 D C 1.946 178.017 176.300 -0.381 0.000 1.001 235 D CA 2.337 56.006 54.000 -0.551 0.000 0.841 235 D CB -0.157 40.549 40.800 -0.157 0.000 0.949 235 D HN 0.138 nan 8.370 nan 0.000 0.446 236 V N 0.552 120.307 119.914 -0.265 0.000 2.343 236 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 236 V C 1.867 177.835 176.094 -0.211 0.000 1.051 236 V CA 2.065 64.255 62.300 -0.182 0.000 1.036 236 V CB -0.677 31.070 31.823 -0.128 0.000 0.654 236 V HN 0.263 nan 8.190 nan 0.000 0.451 237 D N 0.356 120.587 120.400 -0.281 0.000 2.265 237 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 237 D C 1.432 177.570 176.300 -0.269 0.000 0.977 237 D CA 1.135 54.982 54.000 -0.255 0.000 0.871 237 D CB -0.369 40.267 40.800 -0.275 0.000 0.925 237 D HN 0.531 nan 8.370 nan 0.000 0.485 238 N N -1.028 117.441 118.700 -0.385 0.000 2.238 238 N HA 0.286 5.026 4.740 -0.000 0.000 0.222 238 N C 0.712 176.137 175.510 -0.142 0.000 1.133 238 N CA 0.318 53.173 53.050 -0.323 0.000 0.854 238 N CB 1.235 39.320 38.487 -0.670 0.000 1.041 238 N HN 0.039 nan 8.380 nan 0.000 0.510 239 G N -0.050 108.679 108.800 -0.118 0.000 2.160 239 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 239 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 239 G C 0.018 174.914 174.900 -0.007 0.000 1.008 239 G CA 0.029 45.103 45.100 -0.044 0.000 0.724 239 G HN 0.406 nan 8.290 nan 0.000 0.514 240 C N -0.960 118.327 119.300 -0.022 0.000 2.399 240 C HA 0.681 5.141 4.460 -0.000 0.000 0.348 240 C C 1.501 176.493 174.990 0.005 0.000 1.183 240 C CA -0.405 58.632 59.018 0.032 0.000 2.023 240 C CB 1.833 29.639 27.740 0.110 0.000 2.361 240 C HN 0.581 nan 8.230 nan 0.000 0.521 241 Q N -0.134 119.683 119.800 0.028 0.000 2.349 241 Q HA 0.181 4.521 4.340 -0.000 0.000 0.209 241 Q C 0.406 176.420 176.000 0.023 0.000 0.920 241 Q CA 1.079 56.897 55.803 0.024 0.000 0.901 241 Q CB 0.225 28.988 28.738 0.042 0.000 1.021 241 Q HN 0.617 nan 8.270 nan 0.000 0.519 242 Q N -0.808 119.008 119.800 0.026 0.000 2.501 242 Q HA 0.469 4.809 4.340 -0.000 0.000 0.288 242 Q C -1.122 174.864 176.000 -0.022 0.000 1.051 242 Q CA -0.768 55.044 55.803 0.014 0.000 0.788 242 Q CB 2.439 31.194 28.738 0.027 0.000 1.469 242 Q HN -0.072 nan 8.270 nan 0.000 0.416 243 V N 1.805 121.641 119.914 -0.130 0.000 2.439 243 V HA 0.271 4.391 4.120 -0.000 0.000 0.282 243 V C -0.217 175.595 176.094 -0.470 0.000 1.039 243 V CA -0.720 61.359 62.300 -0.368 0.000 0.913 243 V CB 1.270 32.589 31.823 -0.841 0.000 0.983 243 V HN 0.553 nan 8.190 nan 0.000 0.460 244 L N 5.795 126.810 121.223 -0.346 0.000 2.260 244 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 244 L C -0.816 175.891 176.870 -0.272 0.000 1.057 244 L CA -0.165 54.527 54.840 -0.247 0.000 0.811 244 L CB 0.381 42.347 42.059 -0.156 0.000 1.184 244 L HN 0.632 nan 8.230 nan 0.000 0.429 245 W N 6.807 128.138 121.300 0.052 0.000 2.388 245 W HA 0.474 5.134 4.660 -0.000 0.000 0.308 245 W C -0.480 176.091 176.519 0.086 0.000 1.263 245 W CA -0.430 56.967 57.345 0.087 0.000 1.286 245 W CB 0.489 29.995 29.460 0.075 0.000 1.294 245 W HN 0.343 nan 8.180 nan 0.000 0.493 246 L N 3.832 125.261 121.223 0.342 0.000 2.344 246 L HA 0.579 4.919 4.340 -0.000 0.000 0.272 246 L C -0.841 176.255 176.870 0.378 0.000 1.035 246 L CA -1.392 53.611 54.840 0.271 0.000 0.807 246 L CB 1.185 43.355 42.059 0.183 0.000 1.237 246 L HN 0.319 nan 8.230 nan 0.000 0.442 247 Y N 0.846 121.237 120.300 0.152 0.000 2.479 247 Y HA 0.607 5.157 4.550 -0.000 0.000 0.338 247 Y C 0.166 176.088 175.900 0.037 0.000 1.055 247 Y CA 0.096 58.264 58.100 0.114 0.000 1.023 247 Y CB 1.984 40.504 38.460 0.100 0.000 1.287 247 Y HN 0.780 nan 8.280 nan 0.000 0.447 248 G N 4.361 112.787 108.800 -0.624 0.000 2.795 248 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.664 248 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.664 248 G C 0.177 174.856 174.900 -0.368 0.000 1.381 248 G CA -0.197 44.585 45.100 -0.529 0.000 0.853 248 G HN 0.868 nan 8.290 nan 0.000 0.545 249 R N -0.230 120.062 120.500 -0.347 0.000 2.148 249 R HA -0.017 4.323 4.340 -0.000 0.000 0.227 249 R C 1.487 177.450 176.300 -0.562 0.000 1.103 249 R CA 1.444 57.310 56.100 -0.391 0.000 0.983 249 R CB -0.104 30.052 30.300 -0.238 0.000 0.874 249 R HN 0.516 nan 8.270 nan 0.000 0.451 250 D N 0.065 120.242 120.400 -0.372 0.000 2.348 250 D HA -0.039 4.601 4.640 -0.000 0.000 0.216 250 D C -0.383 175.809 176.300 -0.179 0.000 0.970 250 D CA 0.577 54.428 54.000 -0.248 0.000 0.889 250 D CB -0.194 40.525 40.800 -0.135 0.000 0.912 250 D HN 0.332 nan 8.370 nan 0.000 0.524 251 H N -0.223 118.839 119.070 -0.013 0.000 2.750 251 H HA -0.164 4.392 4.556 -0.000 0.000 0.327 251 H C -0.228 175.099 175.328 -0.001 0.000 1.199 251 H CA 0.050 56.102 56.048 0.007 0.000 1.149 251 H CB -2.173 27.606 29.762 0.029 0.000 1.543 251 H HN 0.238 nan 8.280 nan 0.000 0.427 252 Q N 1.266 121.125 119.800 0.098 0.000 2.300 252 Q HA 0.171 4.511 4.340 -0.000 0.000 0.280 252 Q C 1.046 177.106 176.000 0.101 0.000 1.033 252 Q CA 0.180 56.042 55.803 0.098 0.000 0.903 252 Q CB 0.913 29.731 28.738 0.133 0.000 1.195 252 Q HN 0.581 nan 8.270 nan 0.000 0.386 253 I N -0.052 120.538 120.570 0.033 0.000 2.352 253 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 253 I C 0.799 176.928 176.117 0.020 0.000 1.036 253 I CA -0.256 61.044 61.300 -0.001 0.000 1.336 253 I CB 1.071 39.015 38.000 -0.092 0.000 1.407 253 I HN 0.676 nan 8.210 nan 0.000 0.497 254 T N 2.183 116.779 114.554 0.069 0.000 3.151 254 T HA 0.351 4.701 4.350 -0.000 0.000 0.239 254 T C 0.562 175.277 174.700 0.024 0.000 0.979 254 T CA 0.007 62.138 62.100 0.052 0.000 1.194 254 T CB 0.183 69.100 68.868 0.081 0.000 0.982 254 T HN 0.732 nan 8.240 nan 0.000 0.428 255 E N 0.056 120.333 120.200 0.128 0.000 2.408 255 E HA 0.597 4.947 4.350 -0.000 0.000 0.275 255 E C -1.834 174.913 176.600 0.245 0.000 0.935 255 E CA -0.919 55.570 56.400 0.148 0.000 0.775 255 E CB 3.186 32.971 29.700 0.143 0.000 1.277 255 E HN 0.068 nan 8.360 nan 0.000 0.455 256 V N 2.416 122.435 119.914 0.175 0.000 2.293 256 V HA 0.389 4.509 4.120 -0.000 0.000 0.275 256 V C 0.863 177.078 176.094 0.201 0.000 1.021 256 V CA 0.570 62.949 62.300 0.132 0.000 0.815 256 V CB 0.103 31.955 31.823 0.049 0.000 1.025 256 V HN 1.022 nan 8.190 nan 0.000 0.448 257 G N 5.452 114.421 108.800 0.281 0.000 2.634 257 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.318 257 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.318 257 G C 0.848 176.018 174.900 0.450 0.000 1.207 257 G CA 0.816 46.153 45.100 0.394 0.000 0.987 257 G HN 1.293 nan 8.290 nan 0.000 0.547 258 T N -1.514 113.204 114.554 0.274 0.000 3.251 258 T HA 0.710 5.060 4.350 -0.000 0.000 0.259 258 T C 0.486 175.282 174.700 0.159 0.000 0.998 258 T CA 0.513 62.761 62.100 0.247 0.000 0.905 258 T CB -0.139 68.865 68.868 0.227 0.000 1.067 258 T HN 0.517 nan 8.240 nan 0.000 0.569 259 M N 1.479 121.164 119.600 0.142 0.000 2.591 259 M HA 0.452 4.932 4.480 -0.000 0.000 0.306 259 M C -0.490 175.865 176.300 0.091 0.000 1.190 259 M CA -0.942 54.419 55.300 0.102 0.000 0.889 259 M CB 1.887 34.534 32.600 0.079 0.000 1.728 259 M HN -0.048 nan 8.290 nan 0.000 0.458 260 N N 1.726 120.474 118.700 0.080 0.000 2.482 260 N HA 0.250 4.990 4.740 -0.000 0.000 0.260 260 N C -1.323 174.166 175.510 -0.035 0.000 1.236 260 N CA -0.162 52.891 53.050 0.004 0.000 0.938 260 N CB 0.994 39.480 38.487 -0.003 0.000 1.128 260 N HN 0.475 nan 8.380 nan 0.000 0.448 261 L N 2.767 123.867 121.223 -0.206 0.000 2.282 261 L HA 0.483 4.822 4.340 -0.000 0.000 0.288 261 L C -1.272 175.275 176.870 -0.538 0.000 1.033 261 L CA -0.268 54.422 54.840 -0.249 0.000 0.807 261 L CB -0.136 41.808 42.059 -0.192 0.000 1.209 261 L HN 0.383 nan 8.230 nan 0.000 0.423 262 F N 5.235 124.905 119.950 -0.466 0.000 2.520 262 F HA 0.494 5.021 4.527 -0.000 0.000 0.322 262 F C -0.121 175.270 175.800 -0.682 0.000 1.103 262 F CA -0.593 57.012 58.000 -0.659 0.000 0.926 262 F CB 2.115 40.455 39.000 -1.100 0.000 1.154 262 F HN 0.250 nan 8.300 nan 0.000 0.453 263 L N 4.500 125.528 121.223 -0.326 0.000 2.372 263 L HA 0.394 4.734 4.340 -0.000 0.000 0.274 263 L C -1.777 175.012 176.870 -0.135 0.000 0.988 263 L CA -0.901 53.737 54.840 -0.336 0.000 0.833 263 L CB 1.556 43.248 42.059 -0.610 0.000 1.236 263 L HN 0.596 nan 8.230 nan 0.000 0.410 264 Y N 7.021 127.256 120.300 -0.109 0.000 2.342 264 Y HA 0.566 5.116 4.550 -0.000 0.000 0.338 264 Y C -0.983 175.023 175.900 0.177 0.000 0.965 264 Y CA -1.036 57.086 58.100 0.036 0.000 1.159 264 Y CB 0.618 39.118 38.460 0.067 0.000 1.157 264 Y HN 0.569 nan 8.280 nan 0.000 0.486 265 W N 6.629 127.790 121.300 -0.231 0.000 2.959 265 W HA 0.529 5.189 4.660 -0.000 0.000 0.358 265 W C -2.280 174.115 176.519 -0.207 0.000 1.228 265 W CA -1.981 55.221 57.345 -0.238 0.000 1.183 265 W CB 0.073 29.474 29.460 -0.098 0.000 1.467 265 W HN 0.190 nan 8.180 nan 0.000 0.578 266 I N 4.463 124.899 120.570 -0.223 0.000 2.312 266 I HA 0.084 4.253 4.170 -0.000 0.000 0.291 266 I C 0.734 176.330 176.117 -0.869 0.000 1.031 266 I CA -0.645 60.420 61.300 -0.391 0.000 1.293 266 I CB -0.254 37.602 38.000 -0.241 0.000 1.403 266 I HN 0.467 nan 8.210 nan 0.000 0.484 267 N N 5.699 123.842 118.700 -0.928 0.000 2.322 267 N HA 0.011 4.751 4.740 -0.000 0.000 0.270 267 N C 0.575 175.704 175.510 -0.635 0.000 1.286 267 N CA -0.120 52.245 53.050 -1.142 0.000 0.948 267 N CB 0.454 38.626 38.487 -0.527 0.000 1.164 267 N HN 0.356 nan 8.380 nan 0.000 0.551 268 E N -1.261 118.670 120.200 -0.449 0.000 2.265 268 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 268 E C 0.165 176.675 176.600 -0.149 0.000 0.996 268 E CA 1.173 57.432 56.400 -0.235 0.000 0.832 268 E CB -0.143 29.487 29.700 -0.116 0.000 0.756 268 E HN 0.527 nan 8.360 nan 0.000 0.491 269 D N -0.770 119.551 120.400 -0.132 0.000 2.328 269 D HA 0.095 4.735 4.640 -0.000 0.000 0.226 269 D C 0.904 177.153 176.300 -0.084 0.000 1.066 269 D CA 0.737 54.690 54.000 -0.078 0.000 0.861 269 D CB 0.466 41.242 40.800 -0.041 0.000 0.912 269 D HN 0.264 nan 8.370 nan 0.000 0.521 270 G N 1.527 110.248 108.800 -0.133 0.000 2.153 270 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 270 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 270 G C -0.046 174.798 174.900 -0.092 0.000 0.994 270 G CA -0.058 44.972 45.100 -0.116 0.000 0.698 270 G HN 0.373 nan 8.290 nan 0.000 0.521 271 E N 0.250 120.392 120.200 -0.098 0.000 2.175 271 E HA 0.397 4.747 4.350 -0.000 0.000 0.278 271 E C 0.187 176.763 176.600 -0.040 0.000 0.969 271 E CA -0.680 55.701 56.400 -0.033 0.000 0.796 271 E CB 1.401 31.110 29.700 0.014 0.000 1.104 271 E HN 0.395 nan 8.360 nan 0.000 0.395 272 E N 2.954 123.173 120.200 0.030 0.000 2.415 272 E HA -0.081 4.269 4.350 -0.000 0.000 0.260 272 E C -0.719 176.008 176.600 0.212 0.000 1.016 272 E CA 0.579 57.023 56.400 0.073 0.000 0.924 272 E CB 0.533 30.321 29.700 0.147 0.000 0.961 272 E HN 0.417 nan 8.360 nan 0.000 0.459 273 E N 4.446 124.788 120.200 0.236 0.000 2.290 273 E HA 0.238 4.588 4.350 -0.000 0.000 0.274 273 E C -1.820 175.064 176.600 0.473 0.000 0.889 273 E CA -0.894 55.741 56.400 0.392 0.000 0.760 273 E CB 1.177 31.109 29.700 0.387 0.000 1.206 273 E HN 0.355 nan 8.360 nan 0.000 0.419 274 L N 3.817 125.292 121.223 0.420 0.000 2.265 274 L HA 0.706 5.046 4.340 -0.000 0.000 0.289 274 L C -1.129 175.908 176.870 0.277 0.000 1.033 274 L CA -0.050 54.992 54.840 0.337 0.000 0.814 274 L CB 0.920 43.178 42.059 0.331 0.000 1.203 274 L HN 0.586 nan 8.230 nan 0.000 0.423 275 A N 3.322 126.224 122.820 0.137 0.000 2.355 275 A HA 0.847 5.167 4.320 -0.000 0.000 0.324 275 A C -0.478 177.000 177.584 -0.177 0.000 1.117 275 A CA -0.452 51.587 52.037 0.003 0.000 0.785 275 A CB 1.649 20.623 19.000 -0.045 0.000 1.254 275 A HN 0.624 nan 8.150 nan 0.000 0.453 276 T N 1.689 116.091 114.554 -0.254 0.000 2.923 276 T HA 0.651 5.000 4.350 -0.000 0.000 0.311 276 T C -3.082 171.421 174.700 -0.328 0.000 1.183 276 T CA -1.376 60.435 62.100 -0.482 0.000 1.020 276 T CB 1.611 69.907 68.868 -0.954 0.000 1.165 276 T HN 0.336 nan 8.240 nan 0.000 0.482 277 P HA 0.221 nan 4.420 nan 0.000 0.266 277 P C -2.493 174.659 177.300 -0.246 0.000 1.195 277 P CA -0.851 62.115 63.100 -0.223 0.000 0.768 277 P CB -0.056 31.562 31.700 -0.136 0.000 0.838 278 P HA 0.136 nan 4.420 nan 0.000 0.276 278 P C -0.345 176.853 177.300 -0.169 0.000 1.252 278 P CA -0.150 62.795 63.100 -0.259 0.000 0.802 278 P CB 0.682 32.156 31.700 -0.378 0.000 1.035 279 L N 2.113 123.262 121.223 -0.124 0.000 2.391 279 L HA 0.074 4.414 4.340 -0.000 0.000 0.249 279 L C 0.978 177.806 176.870 -0.070 0.000 1.308 279 L CA 0.171 54.956 54.840 -0.092 0.000 1.209 279 L CB -0.868 41.146 42.059 -0.075 0.000 1.401 279 L HN 0.403 nan 8.230 nan 0.000 0.416 280 D N -0.261 120.107 120.400 -0.053 0.000 2.342 280 D HA 0.116 4.756 4.640 -0.000 0.000 0.221 280 D C 1.261 177.540 176.300 -0.036 0.000 1.101 280 D CA 0.468 54.463 54.000 -0.008 0.000 0.837 280 D CB 0.879 41.736 40.800 0.096 0.000 0.938 280 D HN 0.468 nan 8.370 nan 0.000 0.508 281 G N 1.329 110.079 108.800 -0.082 0.000 2.253 281 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.209 281 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.209 281 G C 0.845 175.629 174.900 -0.194 0.000 0.997 281 G CA 0.098 45.126 45.100 -0.120 0.000 0.640 281 G HN 0.552 nan 8.290 nan 0.000 0.496 282 I N -1.163 119.276 120.570 -0.217 0.000 4.018 282 I HA 0.527 4.697 4.170 -0.000 0.000 0.337 282 I C -0.064 175.905 176.117 -0.247 0.000 1.327 282 I CA -0.435 60.680 61.300 -0.309 0.000 1.100 282 I CB 0.255 37.968 38.000 -0.478 0.000 1.025 282 I HN -0.071 nan 8.210 nan 0.000 0.396 283 I N 3.266 123.728 120.570 -0.180 0.000 2.378 283 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 283 I C -0.245 175.795 176.117 -0.129 0.000 0.992 283 I CA -0.833 60.380 61.300 -0.144 0.000 1.154 283 I CB 1.895 39.821 38.000 -0.123 0.000 1.315 283 I HN 0.082 nan 8.210 nan 0.000 0.448 284 L N 9.224 130.380 121.223 -0.112 0.000 2.477 284 L HA 0.255 4.595 4.340 -0.000 0.000 0.272 284 L C -2.045 174.791 176.870 -0.057 0.000 1.157 284 L CA -1.083 53.709 54.840 -0.079 0.000 0.889 284 L CB 0.651 42.686 42.059 -0.039 0.000 1.158 284 L HN 0.267 nan 8.230 nan 0.000 0.473 285 P HA 0.115 nan 4.420 nan 0.000 0.256 285 P C 0.180 177.468 177.300 -0.019 0.000 1.688 285 P CA -0.215 62.860 63.100 -0.042 0.000 1.162 285 P CB 0.088 31.759 31.700 -0.047 0.000 1.870 286 G N 1.860 110.662 108.800 0.003 0.000 2.432 286 G HA2 0.113 4.073 3.960 -0.000 0.000 0.239 286 G HA3 0.113 4.073 3.960 -0.000 0.000 0.239 286 G C 1.250 176.167 174.900 0.028 0.000 1.291 286 G CA -0.511 44.610 45.100 0.034 0.000 0.863 286 G HN 0.190 nan 8.290 nan 0.000 0.560 287 V N 2.126 122.056 119.914 0.027 0.000 2.307 287 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 287 V C 3.103 179.210 176.094 0.022 0.000 1.045 287 V CA 2.501 64.800 62.300 -0.002 0.000 1.024 287 V CB -0.970 30.867 31.823 0.024 0.000 0.651 287 V HN 0.824 nan 8.190 nan 0.000 0.449 288 T N -0.024 114.584 114.554 0.089 0.000 2.684 288 T HA -0.271 4.079 4.350 -0.000 0.000 0.267 288 T C 1.996 176.767 174.700 0.118 0.000 1.036 288 T CA 1.846 64.007 62.100 0.102 0.000 1.148 288 T CB -0.359 68.577 68.868 0.114 0.000 0.863 288 T HN 0.393 nan 8.240 nan 0.000 0.436 289 R N 0.900 121.518 120.500 0.197 0.000 2.112 289 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 289 R C 2.586 179.026 176.300 0.233 0.000 1.137 289 R CA 1.885 58.191 56.100 0.344 0.000 0.944 289 R CB -0.184 30.246 30.300 0.217 0.000 0.857 289 R HN 0.116 nan 8.270 nan 0.000 0.435 290 R N 0.506 121.056 120.500 0.083 0.000 2.081 290 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 290 R C 2.219 178.506 176.300 -0.021 0.000 1.131 290 R CA 2.008 58.121 56.100 0.023 0.000 0.960 290 R CB -1.117 29.155 30.300 -0.046 0.000 0.856 290 R HN 0.387 nan 8.270 nan 0.000 0.436 291 C N -0.181 119.046 119.300 -0.121 0.000 2.429 291 C HA -0.009 4.450 4.460 -0.000 0.000 0.277 291 C C 2.604 177.629 174.990 0.057 0.000 1.262 291 C CA 0.751 59.651 59.018 -0.197 0.000 1.733 291 C CB -0.946 26.610 27.740 -0.307 0.000 2.010 291 C HN 0.504 nan 8.230 nan 0.000 0.483 292 I N -0.013 120.562 120.570 0.008 0.000 2.179 292 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 292 I C 2.399 178.465 176.117 -0.085 0.000 1.088 292 I CA 1.118 62.364 61.300 -0.091 0.000 1.357 292 I CB -0.428 37.383 38.000 -0.316 0.000 1.051 292 I HN 0.219 nan 8.210 nan 0.000 0.409 293 L N 0.530 121.779 121.223 0.042 0.000 2.012 293 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 293 L C 2.138 178.998 176.870 -0.016 0.000 1.073 293 L CA 1.917 56.767 54.840 0.017 0.000 0.748 293 L CB -1.227 40.909 42.059 0.128 0.000 0.891 293 L HN 0.236 nan 8.230 nan 0.000 0.431 294 D N -0.878 119.582 120.400 0.099 0.000 2.092 294 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 294 D C 2.286 178.561 176.300 -0.042 0.000 0.994 294 D CA 0.936 55.026 54.000 0.150 0.000 0.828 294 D CB -0.271 40.706 40.800 0.296 0.000 0.963 294 D HN 0.053 nan 8.370 nan 0.000 0.450 295 L N 0.984 122.104 121.223 -0.171 0.000 2.013 295 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 295 L C 2.424 178.626 176.870 -1.113 0.000 1.073 295 L CA 1.691 56.111 54.840 -0.701 0.000 0.753 295 L CB -1.369 40.235 42.059 -0.758 0.000 0.890 295 L HN -0.002 nan 8.230 nan 0.000 0.432 296 A N -1.870 120.533 122.820 -0.694 0.000 1.898 296 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 296 A C 2.160 179.569 177.584 -0.291 0.000 1.181 296 A CA 1.586 53.377 52.037 -0.410 0.000 0.620 296 A CB -0.863 18.099 19.000 -0.063 0.000 0.819 296 A HN 0.583 nan 8.150 nan 0.000 0.442 297 H N -0.491 118.486 119.070 -0.155 0.000 2.319 297 H HA -0.137 4.418 4.556 -0.000 0.000 0.299 297 H C 2.378 177.638 175.328 -0.113 0.000 1.092 297 H CA 1.543 57.536 56.048 -0.093 0.000 1.302 297 H CB 0.132 29.867 29.762 -0.046 0.000 1.373 297 H HN 0.428 nan 8.280 nan 0.000 0.497 298 Q N -0.259 119.507 119.800 -0.057 0.000 2.119 298 Q HA -0.162 4.178 4.340 -0.000 0.000 0.201 298 Q C 2.005 178.011 176.000 0.010 0.000 0.972 298 Q CA 0.846 56.608 55.803 -0.068 0.000 0.847 298 Q CB -0.425 28.227 28.738 -0.144 0.000 0.903 298 Q HN 0.606 nan 8.270 nan 0.000 0.433 299 W N 0.704 121.952 121.300 -0.087 0.000 2.335 299 W HA -0.004 4.656 4.660 -0.000 0.000 0.311 299 W C 1.358 177.783 176.519 -0.156 0.000 1.213 299 W CA 1.758 59.021 57.345 -0.137 0.000 1.274 299 W CB -1.047 28.288 29.460 -0.208 0.000 1.148 299 W HN 0.438 nan 8.180 nan 0.000 0.498 300 G N 0.355 109.170 108.800 0.025 0.000 2.221 300 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.265 300 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.265 300 G C 0.738 175.603 174.900 -0.058 0.000 1.041 300 G CA 0.608 45.696 45.100 -0.021 0.000 0.807 300 G HN 0.422 nan 8.290 nan 0.000 0.502 301 E N -1.480 118.599 120.200 -0.203 0.000 2.389 301 E HA 0.361 4.711 4.350 -0.000 0.000 0.199 301 E C 0.762 177.390 176.600 0.046 0.000 0.978 301 E CA 0.732 57.071 56.400 -0.101 0.000 0.912 301 E CB 0.328 29.983 29.700 -0.075 0.000 0.907 301 E HN 0.800 nan 8.360 nan 0.000 0.494 302 F N -1.220 118.838 119.950 0.181 0.000 2.715 302 F HA 0.479 5.006 4.527 -0.000 0.000 0.318 302 F C -0.636 175.270 175.800 0.177 0.000 1.141 302 F CA -1.670 56.444 58.000 0.189 0.000 0.950 302 F CB 0.876 40.037 39.000 0.268 0.000 1.374 302 F HN -0.468 nan 8.300 nan 0.000 0.477 303 K N 1.303 121.976 120.400 0.455 0.000 2.298 303 K HA 0.556 4.876 4.320 -0.000 0.000 0.280 303 K C -1.425 175.415 176.600 0.399 0.000 1.032 303 K CA -0.382 56.102 56.287 0.328 0.000 0.958 303 K CB 1.054 33.705 32.500 0.252 0.000 0.978 303 K HN 0.606 nan 8.250 nan 0.000 0.472 304 V N 3.352 123.426 119.914 0.266 0.000 2.357 304 V HA 0.263 4.383 4.120 -0.000 0.000 0.284 304 V C -0.758 175.443 176.094 0.178 0.000 1.018 304 V CA -0.667 61.742 62.300 0.182 0.000 0.841 304 V CB 1.524 33.247 31.823 -0.167 0.000 0.991 304 V HN 0.759 nan 8.190 nan 0.000 0.437 305 S N 3.782 119.582 115.700 0.166 0.000 2.561 305 S HA 0.461 4.931 4.470 -0.000 0.000 0.303 305 S C -0.571 174.058 174.600 0.050 0.000 1.110 305 S CA -0.815 57.460 58.200 0.125 0.000 1.034 305 S CB 1.522 64.809 63.200 0.146 0.000 1.010 305 S HN 0.782 nan 8.310 nan 0.000 0.482 306 E N 2.515 122.724 120.200 0.015 0.000 2.130 306 E HA 0.446 4.796 4.350 -0.000 0.000 0.284 306 E C -0.086 176.433 176.600 -0.136 0.000 1.018 306 E CA -0.324 56.029 56.400 -0.077 0.000 0.817 306 E CB 0.909 30.568 29.700 -0.070 0.000 1.078 306 E HN 0.302 nan 8.360 nan 0.000 0.396 307 R N 3.456 123.837 120.500 -0.198 0.000 2.604 307 R HA 0.148 4.488 4.340 -0.000 0.000 0.261 307 R C -1.459 174.719 176.300 -0.204 0.000 1.080 307 R CA -0.619 55.375 56.100 -0.177 0.000 0.917 307 R CB 1.091 31.383 30.300 -0.013 0.000 1.252 307 R HN 0.509 nan 8.270 nan 0.000 0.456 308 Y N 2.980 123.283 120.300 0.005 0.000 2.411 308 Y HA 0.238 4.788 4.550 -0.000 0.000 0.333 308 Y C 0.141 176.035 175.900 -0.009 0.000 1.186 308 Y CA -0.293 57.805 58.100 -0.004 0.000 1.381 308 Y CB 0.695 39.167 38.460 0.021 0.000 1.273 308 Y HN 0.226 nan 8.280 nan 0.000 0.546 309 L N 3.317 124.620 121.223 0.134 0.000 2.476 309 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 309 L C -0.093 176.782 176.870 0.010 0.000 0.965 309 L CA -0.723 54.115 54.840 -0.004 0.000 0.845 309 L CB 1.756 43.711 42.059 -0.173 0.000 1.259 309 L HN 0.753 nan 8.230 nan 0.000 0.403 310 T N -0.453 114.113 114.554 0.020 0.000 2.949 310 T HA 0.446 4.796 4.350 -0.000 0.000 0.287 310 T C 1.262 175.948 174.700 -0.023 0.000 1.034 310 T CA -0.788 61.324 62.100 0.020 0.000 1.018 310 T CB 1.167 70.066 68.868 0.051 0.000 1.135 310 T HN 0.323 nan 8.240 nan 0.000 0.532 311 M N 0.810 120.383 119.600 -0.046 0.000 2.149 311 M HA -0.060 4.420 4.480 -0.000 0.000 0.261 311 M C 1.431 177.715 176.300 -0.025 0.000 1.064 311 M CA 1.504 56.720 55.300 -0.141 0.000 1.102 311 M CB -1.448 30.950 32.600 -0.337 0.000 1.369 311 M HN 0.685 nan 8.290 nan 0.000 0.408 312 D N 0.563 120.996 120.400 0.054 0.000 2.117 312 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 312 D C 1.572 177.930 176.300 0.096 0.000 0.982 312 D CA 1.072 55.122 54.000 0.084 0.000 0.828 312 D CB -0.323 40.534 40.800 0.095 0.000 0.967 312 D HN 0.279 nan 8.370 nan 0.000 0.464 313 D N 0.497 120.965 120.400 0.113 0.000 2.133 313 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 313 D C 2.201 178.651 176.300 0.250 0.000 0.997 313 D CA 0.354 54.478 54.000 0.208 0.000 0.840 313 D CB -0.339 40.600 40.800 0.233 0.000 0.947 313 D HN 0.198 nan 8.370 nan 0.000 0.452 314 L N 0.704 121.987 121.223 0.100 0.000 2.027 314 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 314 L C 2.505 179.427 176.870 0.086 0.000 1.074 314 L CA 1.873 56.746 54.840 0.055 0.000 0.745 314 L CB -0.612 41.402 42.059 -0.074 0.000 0.898 314 L HN 0.207 nan 8.230 nan 0.000 0.433 315 T N -5.033 109.558 114.554 0.061 0.000 2.904 315 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 315 T C 1.696 176.444 174.700 0.079 0.000 1.059 315 T CA 1.501 63.641 62.100 0.066 0.000 1.137 315 T CB -0.650 68.260 68.868 0.070 0.000 0.879 315 T HN 0.230 nan 8.240 nan 0.000 0.467 316 T N 2.108 116.716 114.554 0.091 0.000 2.777 316 T HA 0.136 4.486 4.350 -0.000 0.000 0.266 316 T C 2.460 177.207 174.700 0.079 0.000 1.040 316 T CA 1.193 63.340 62.100 0.078 0.000 1.141 316 T CB -0.720 68.194 68.868 0.077 0.000 0.868 316 T HN 0.599 nan 8.240 nan 0.000 0.444 317 A N 0.976 123.876 122.820 0.135 0.000 1.930 317 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 317 A C 2.247 179.892 177.584 0.102 0.000 1.175 317 A CA 1.015 53.135 52.037 0.137 0.000 0.627 317 A CB -0.709 18.503 19.000 0.353 0.000 0.815 317 A HN 0.457 nan 8.150 nan 0.000 0.443 318 L N -0.839 120.444 121.223 0.100 0.000 2.109 318 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 318 L C 2.554 179.458 176.870 0.057 0.000 1.086 318 L CA 1.580 56.464 54.840 0.074 0.000 0.760 318 L CB -0.370 41.728 42.059 0.067 0.000 0.910 318 L HN 0.566 nan 8.230 nan 0.000 0.437 319 E N 0.364 120.596 120.200 0.053 0.000 2.110 319 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 319 E C 1.725 178.342 176.600 0.028 0.000 0.988 319 E CA 1.148 57.572 56.400 0.040 0.000 0.804 319 E CB -0.063 29.661 29.700 0.039 0.000 0.745 319 E HN 0.436 nan 8.360 nan 0.000 0.458 320 G N -0.067 108.747 108.800 0.023 0.000 3.523 320 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.270 320 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.270 320 G C -0.199 174.702 174.900 0.002 0.000 1.134 320 G CA -0.166 44.937 45.100 0.006 0.000 0.825 320 G HN 0.205 nan 8.290 nan 0.000 0.534 321 N N -0.032 118.678 118.700 0.017 0.000 2.710 321 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 321 N C 1.237 176.748 175.510 0.001 0.000 1.059 321 N CA 0.819 53.878 53.050 0.016 0.000 0.720 321 N CB -0.589 37.905 38.487 0.011 0.000 0.983 321 N HN 0.517 nan 8.380 nan 0.000 0.544 322 R N -0.631 119.873 120.500 0.007 0.000 2.290 322 R HA 0.181 4.521 4.340 -0.000 0.000 0.197 322 R C 0.440 176.763 176.300 0.039 0.000 0.913 322 R CA 0.121 56.207 56.100 -0.023 0.000 1.040 322 R CB 0.712 30.962 30.300 -0.084 0.000 0.992 322 R HN -0.027 nan 8.270 nan 0.000 0.500 323 V N 1.516 121.484 119.914 0.091 0.000 2.530 323 V HA 0.132 4.252 4.120 -0.000 0.000 0.282 323 V C 1.019 177.129 176.094 0.027 0.000 1.048 323 V CA 0.125 62.495 62.300 0.117 0.000 0.997 323 V CB 1.527 33.414 31.823 0.106 0.000 0.987 323 V HN 0.248 nan 8.190 nan 0.000 0.477 324 R N 2.412 122.901 120.500 -0.017 0.000 2.084 324 R HA 0.336 4.676 4.340 -0.000 0.000 0.209 324 R C -0.114 176.224 176.300 0.064 0.000 1.173 324 R CA 0.246 56.315 56.100 -0.051 0.000 1.053 324 R CB 0.504 30.624 30.300 -0.299 0.000 0.948 324 R HN 0.717 nan 8.270 nan 0.000 0.460 325 E N 0.111 120.399 120.200 0.147 0.000 2.356 325 E HA 0.362 4.712 4.350 -0.000 0.000 0.275 325 E C -1.523 175.183 176.600 0.177 0.000 0.904 325 E CA -0.388 56.143 56.400 0.219 0.000 0.757 325 E CB 3.106 33.033 29.700 0.380 0.000 1.232 325 E HN -0.058 nan 8.360 nan 0.000 0.442 326 M N 3.865 123.536 119.600 0.119 0.000 2.326 326 M HA 0.578 5.058 4.480 -0.000 0.000 0.306 326 M C -1.922 174.444 176.300 0.110 0.000 1.054 326 M CA -0.719 54.582 55.300 0.001 0.000 0.922 326 M CB 0.999 33.557 32.600 -0.071 0.000 1.632 326 M HN 0.612 nan 8.290 nan 0.000 0.436 327 F N 0.754 120.702 119.950 -0.004 0.000 2.631 327 F HA 0.779 5.306 4.527 -0.000 0.000 0.308 327 F C -1.261 174.570 175.800 0.052 0.000 1.097 327 F CA -0.920 57.063 58.000 -0.028 0.000 0.952 327 F CB 1.005 39.943 39.000 -0.103 0.000 1.307 327 F HN 0.375 nan 8.300 nan 0.000 0.450 328 S N 0.902 116.721 115.700 0.199 0.000 2.617 328 S HA 0.760 5.230 4.470 -0.000 0.000 0.283 328 S C -0.594 174.158 174.600 0.254 0.000 1.189 328 S CA -0.621 57.677 58.200 0.162 0.000 1.036 328 S CB 1.459 64.709 63.200 0.083 0.000 1.014 328 S HN 0.918 nan 8.310 nan 0.000 0.522 329 S N 0.301 116.153 115.700 0.254 0.000 2.526 329 S HA 0.943 5.413 4.470 -0.000 0.000 0.293 329 S C -0.298 174.386 174.600 0.140 0.000 1.092 329 S CA -0.669 57.666 58.200 0.225 0.000 0.980 329 S CB 1.693 65.088 63.200 0.325 0.000 1.048 329 S HN 1.196 nan 8.310 nan 0.000 0.483 330 G N 0.451 109.305 108.800 0.088 0.000 2.523 330 G HA2 0.456 4.415 3.960 -0.000 0.000 0.291 330 G HA3 0.456 4.415 3.960 -0.000 0.000 0.291 330 G C 0.104 175.041 174.900 0.061 0.000 1.450 330 G CA -0.255 44.885 45.100 0.067 0.000 0.790 330 G HN 0.550 nan 8.290 nan 0.000 0.496 331 T N 0.932 115.549 114.554 0.104 0.000 2.746 331 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 331 T C 2.760 177.546 174.700 0.143 0.000 1.039 331 T CA 2.632 64.831 62.100 0.165 0.000 1.142 331 T CB -0.344 68.679 68.868 0.259 0.000 0.866 331 T HN 0.888 nan 8.240 nan 0.000 0.444 332 A N 0.969 123.799 122.820 0.016 0.000 1.858 332 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 332 A C 2.627 180.113 177.584 -0.162 0.000 1.190 332 A CA 1.845 53.819 52.037 -0.105 0.000 0.617 332 A CB -1.010 17.691 19.000 -0.500 0.000 0.827 332 A HN 0.784 nan 8.150 nan 0.000 0.443 333 C N -2.860 116.213 119.300 -0.380 0.000 3.038 333 C HA 0.490 4.950 4.460 -0.000 0.000 0.279 333 C C 1.842 176.843 174.990 0.018 0.000 1.276 333 C CA 0.152 58.967 59.018 -0.338 0.000 1.697 333 C CB -0.603 26.761 27.740 -0.628 0.000 2.032 333 C HN 1.630 nan 8.230 nan 0.000 0.636 334 V N 0.413 120.351 119.914 0.041 0.000 0.540 334 V HA -0.247 3.873 4.120 -0.000 0.000 0.092 334 V C 0.227 176.365 176.094 0.073 0.000 2.123 334 V CA 2.607 64.951 62.300 0.074 0.000 3.520 334 V CB -1.546 30.330 31.823 0.088 0.000 0.812 334 V HN 0.834 nan 8.190 nan 0.000 0.847 335 V N -0.056 119.913 119.914 0.092 0.000 2.851 335 V HA 0.693 4.813 4.120 -0.000 0.000 0.307 335 V C -0.580 175.492 176.094 -0.036 0.000 1.129 335 V CA 0.053 62.372 62.300 0.032 0.000 0.932 335 V CB 1.477 33.236 31.823 -0.107 0.000 1.024 335 V HN 0.987 nan 8.190 nan 0.000 0.426 336 C N 8.553 127.821 119.300 -0.054 0.000 2.407 336 C HA 0.636 5.096 4.460 -0.000 0.000 0.328 336 C C -2.633 172.300 174.990 -0.096 0.000 1.137 336 C CA -1.838 57.123 59.018 -0.095 0.000 1.390 336 C CB 1.420 29.143 27.740 -0.027 0.000 1.989 336 C HN 0.727 nan 8.230 nan 0.000 0.432 337 P HA 0.169 nan 4.420 nan 0.000 0.269 337 P C -0.699 176.581 177.300 -0.032 0.000 1.209 337 P CA 0.315 63.328 63.100 -0.145 0.000 0.776 337 P CB 0.896 32.434 31.700 -0.269 0.000 0.876 338 V N 2.701 122.614 119.914 -0.001 0.000 2.398 338 V HA 0.149 4.269 4.120 -0.000 0.000 0.286 338 V C 1.567 177.633 176.094 -0.046 0.000 1.026 338 V CA 0.215 62.507 62.300 -0.014 0.000 0.868 338 V CB 1.051 32.860 31.823 -0.024 0.000 0.982 338 V HN 0.741 nan 8.190 nan 0.000 0.443 339 S N 1.973 117.647 115.700 -0.043 0.000 2.499 339 S HA 0.250 4.720 4.470 -0.000 0.000 0.225 339 S C 0.267 174.770 174.600 -0.161 0.000 1.050 339 S CA -0.093 58.044 58.200 -0.105 0.000 0.928 339 S CB 0.368 63.575 63.200 0.012 0.000 0.803 339 S HN 0.719 nan 8.310 nan 0.000 0.506 340 D N 0.296 120.672 120.400 -0.040 0.000 2.753 340 D HA 0.475 5.115 4.640 -0.000 0.000 0.224 340 D C -1.482 174.828 176.300 0.018 0.000 1.213 340 D CA -0.386 53.621 54.000 0.012 0.000 0.833 340 D CB 2.185 43.045 40.800 0.099 0.000 1.607 340 D HN 0.187 nan 8.370 nan 0.000 0.463 341 I N 1.593 122.176 120.570 0.022 0.000 2.447 341 I HA 0.214 4.383 4.170 -0.000 0.000 0.287 341 I C -0.413 175.738 176.117 0.057 0.000 1.023 341 I CA -0.758 60.550 61.300 0.014 0.000 1.083 341 I CB 2.115 40.085 38.000 -0.051 0.000 1.245 341 I HN 0.110 nan 8.210 nan 0.000 0.434 342 L N 7.004 128.275 121.223 0.081 0.000 2.278 342 L HA 0.351 4.691 4.340 -0.000 0.000 0.287 342 L C -1.097 175.742 176.870 -0.051 0.000 1.072 342 L CA -0.145 54.747 54.840 0.086 0.000 0.819 342 L CB 0.366 42.596 42.059 0.285 0.000 1.176 342 L HN 0.603 nan 8.230 nan 0.000 0.435 343 Y N 4.293 124.475 120.300 -0.197 0.000 2.358 343 Y HA 0.186 4.736 4.550 -0.000 0.000 0.324 343 Y C 0.021 175.806 175.900 -0.191 0.000 1.123 343 Y CA -0.974 56.971 58.100 -0.258 0.000 1.067 343 Y CB 1.061 39.403 38.460 -0.197 0.000 1.230 343 Y HN 0.597 nan 8.280 nan 0.000 0.429 344 K N 4.703 124.712 120.400 -0.652 0.000 3.257 344 K HA -0.241 4.079 4.320 -0.000 0.000 0.270 344 K C 0.862 177.314 176.600 -0.246 0.000 0.984 344 K CA 1.048 57.021 56.287 -0.524 0.000 0.739 344 K CB -1.693 30.409 32.500 -0.664 0.000 1.351 344 K HN 1.385 nan 8.250 nan 0.000 0.463 345 G N -0.375 108.330 108.800 -0.158 0.000 2.212 345 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.266 345 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.266 345 G C -0.001 174.894 174.900 -0.008 0.000 0.978 345 G CA 1.034 46.106 45.100 -0.046 0.000 0.632 345 G HN 0.533 nan 8.290 nan 0.000 0.537 346 E N -0.021 120.166 120.200 -0.022 0.000 2.222 346 E HA 0.583 4.933 4.350 -0.000 0.000 0.267 346 E C -0.568 176.066 176.600 0.055 0.000 0.963 346 E CA -0.442 55.970 56.400 0.020 0.000 0.837 346 E CB 1.252 30.961 29.700 0.014 0.000 1.183 346 E HN 0.060 nan 8.360 nan 0.000 0.403 347 T N 2.262 116.858 114.554 0.070 0.000 2.781 347 T HA 0.374 4.724 4.350 -0.000 0.000 0.305 347 T C -0.082 174.675 174.700 0.095 0.000 1.001 347 T CA -0.406 61.748 62.100 0.091 0.000 0.950 347 T CB -0.141 68.784 68.868 0.094 0.000 0.955 347 T HN 0.235 nan 8.240 nan 0.000 0.471 348 I N 3.511 124.138 120.570 0.096 0.000 2.304 348 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 348 I C 0.462 176.644 176.117 0.109 0.000 1.018 348 I CA -0.783 60.574 61.300 0.094 0.000 1.260 348 I CB 0.557 38.598 38.000 0.069 0.000 1.390 348 I HN 0.584 nan 8.210 nan 0.000 0.475 349 H N 7.240 126.331 119.070 0.036 0.000 2.610 349 H HA 0.394 4.950 4.556 -0.000 0.000 0.336 349 H C -0.650 174.697 175.328 0.031 0.000 1.087 349 H CA -0.178 55.891 56.048 0.035 0.000 1.405 349 H CB 0.699 30.482 29.762 0.035 0.000 1.460 349 H HN 0.318 nan 8.280 nan 0.000 0.538 350 I N 7.858 128.143 120.570 -0.475 0.000 2.354 350 I HA 0.183 4.353 4.170 -0.000 0.000 0.292 350 I C -1.950 173.905 176.117 -0.437 0.000 0.989 350 I CA -2.771 58.342 61.300 -0.310 0.000 1.188 350 I CB 1.574 39.469 38.000 -0.175 0.000 1.342 350 I HN 0.659 nan 8.210 nan 0.000 0.457 351 P HA 0.062 nan 4.420 nan 0.000 0.258 351 P C 0.988 178.295 177.300 0.010 0.000 1.403 351 P CA 0.183 63.275 63.100 -0.013 0.000 0.826 351 P CB -0.072 31.670 31.700 0.070 0.000 1.414 352 T N 0.281 114.819 114.554 -0.027 0.000 2.624 352 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 352 T C 1.781 176.513 174.700 0.053 0.000 1.041 352 T CA 1.552 63.669 62.100 0.029 0.000 1.159 352 T CB -0.401 68.475 68.868 0.014 0.000 0.863 352 T HN 0.079 nan 8.240 nan 0.000 0.434 353 M N 0.807 120.441 119.600 0.057 0.000 2.319 353 M HA 0.079 4.559 4.480 -0.000 0.000 0.265 353 M C 2.032 178.390 176.300 0.096 0.000 1.068 353 M CA 1.164 56.518 55.300 0.091 0.000 1.118 353 M CB -1.162 31.503 32.600 0.108 0.000 1.395 353 M HN 0.211 nan 8.290 nan 0.000 0.435 354 E N 0.602 120.865 120.200 0.105 0.000 2.274 354 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 354 E C 0.861 177.506 176.600 0.074 0.000 0.996 354 E CA 0.584 57.041 56.400 0.094 0.000 0.840 354 E CB -0.156 29.612 29.700 0.113 0.000 0.772 354 E HN 0.416 nan 8.360 nan 0.000 0.491 355 N N -0.291 118.453 118.700 0.074 0.000 2.320 355 N HA 0.169 4.909 4.740 -0.000 0.000 0.237 355 N C 0.497 176.054 175.510 0.079 0.000 1.129 355 N CA 0.699 53.791 53.050 0.071 0.000 0.854 355 N CB 1.399 39.929 38.487 0.071 0.000 1.083 355 N HN 0.234 nan 8.380 nan 0.000 0.504 356 G N 1.435 110.279 108.800 0.074 0.000 2.163 356 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.207 356 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.207 356 G C -2.482 172.475 174.900 0.095 0.000 2.263 356 G CA -0.625 44.518 45.100 0.072 0.000 1.616 356 G HN 0.250 nan 8.290 nan 0.000 0.521 357 P HA 0.376 nan 4.420 nan 0.000 0.286 357 P C 0.465 177.802 177.300 0.061 0.000 1.321 357 P CA 0.129 63.277 63.100 0.081 0.000 0.790 357 P CB 1.726 33.441 31.700 0.025 0.000 0.897 358 K N 3.929 124.367 120.400 0.065 0.000 2.001 358 K HA -0.206 4.113 4.320 -0.000 0.000 0.214 358 K C 1.628 178.213 176.600 -0.026 0.000 1.050 358 K CA 1.646 57.956 56.287 0.038 0.000 0.934 358 K CB -0.835 31.715 32.500 0.084 0.000 0.718 358 K HN 0.280 nan 8.250 nan 0.000 0.443 359 L N 0.396 121.582 121.223 -0.062 0.000 2.068 359 L HA 0.172 4.512 4.340 -0.000 0.000 0.204 359 L C 2.268 178.977 176.870 -0.267 0.000 1.076 359 L CA 1.947 56.667 54.840 -0.201 0.000 0.753 359 L CB -0.912 40.871 42.059 -0.459 0.000 0.910 359 L HN 0.316 nan 8.230 nan 0.000 0.439 360 A N -1.046 121.528 122.820 -0.410 0.000 1.917 360 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 360 A C 2.379 179.872 177.584 -0.151 0.000 1.182 360 A CA 2.330 53.986 52.037 -0.635 0.000 0.633 360 A CB -1.079 17.496 19.000 -0.709 0.000 0.819 360 A HN 0.550 nan 8.150 nan 0.000 0.448 361 S N -1.032 114.700 115.700 0.053 0.000 2.368 361 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 361 S C 2.069 176.672 174.600 0.005 0.000 1.030 361 S CA 1.284 59.555 58.200 0.118 0.000 0.999 361 S CB -0.350 62.888 63.200 0.064 0.000 0.844 361 S HN 0.676 nan 8.310 nan 0.000 0.459 362 R N 0.919 121.395 120.500 -0.040 0.000 2.091 362 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 362 R C 2.133 178.468 176.300 0.059 0.000 1.136 362 R CA 1.424 57.496 56.100 -0.048 0.000 0.959 362 R CB -0.395 29.814 30.300 -0.152 0.000 0.856 362 R HN 0.375 nan 8.270 nan 0.000 0.437 363 I N 0.701 121.314 120.570 0.071 0.000 2.202 363 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 363 I C 2.352 178.515 176.117 0.077 0.000 1.091 363 I CA 0.726 62.097 61.300 0.119 0.000 1.368 363 I CB -0.278 37.700 38.000 -0.038 0.000 1.058 363 I HN 0.242 nan 8.210 nan 0.000 0.410 364 L N 0.293 121.551 121.223 0.058 0.000 2.012 364 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 364 L C 2.565 179.469 176.870 0.056 0.000 1.073 364 L CA 1.960 56.859 54.840 0.098 0.000 0.748 364 L CB -0.612 41.568 42.059 0.200 0.000 0.891 364 L HN 0.102 nan 8.230 nan 0.000 0.431 365 S N -0.533 115.180 115.700 0.021 0.000 2.356 365 S HA -0.238 4.232 4.470 -0.000 0.000 0.223 365 S C 1.954 176.582 174.600 0.047 0.000 1.032 365 S CA 1.682 59.883 58.200 0.002 0.000 1.005 365 S CB -0.346 62.837 63.200 -0.029 0.000 0.867 365 S HN 0.450 nan 8.310 nan 0.000 0.449 366 K N 1.392 121.850 120.400 0.096 0.000 2.025 366 K HA 0.062 4.382 4.320 -0.000 0.000 0.207 366 K C 1.934 178.608 176.600 0.123 0.000 1.049 366 K CA 1.079 57.451 56.287 0.142 0.000 0.933 366 K CB -0.409 32.256 32.500 0.275 0.000 0.714 366 K HN 0.252 nan 8.250 nan 0.000 0.438 367 L N 0.600 121.888 121.223 0.109 0.000 2.046 367 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 367 L C 2.561 179.392 176.870 -0.064 0.000 1.077 367 L CA 1.891 56.757 54.840 0.042 0.000 0.747 367 L CB -0.962 41.092 42.059 -0.009 0.000 0.896 367 L HN 0.504 nan 8.230 nan 0.000 0.432 368 T N -4.289 110.270 114.554 0.010 0.000 2.821 368 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 368 T C 1.492 176.274 174.700 0.137 0.000 1.046 368 T CA 1.163 63.318 62.100 0.092 0.000 1.139 368 T CB -0.346 68.633 68.868 0.185 0.000 0.871 368 T HN 0.146 nan 8.240 nan 0.000 0.454 369 D N 1.551 122.001 120.400 0.083 0.000 2.116 369 D HA -0.043 4.597 4.640 -0.000 0.000 0.193 369 D C 1.978 178.324 176.300 0.076 0.000 0.998 369 D CA 1.058 55.105 54.000 0.079 0.000 0.836 369 D CB -0.426 40.407 40.800 0.055 0.000 0.951 369 D HN 0.469 nan 8.370 nan 0.000 0.449 370 I N 0.418 121.027 120.570 0.066 0.000 2.142 370 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 370 I C 2.470 178.604 176.117 0.029 0.000 1.078 370 I CA 1.131 62.489 61.300 0.097 0.000 1.343 370 I CB -0.298 37.847 38.000 0.243 0.000 1.046 370 I HN -0.005 nan 8.210 nan 0.000 0.405 371 Q N -0.207 119.469 119.800 -0.208 0.000 2.096 371 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 371 Q C 1.580 177.246 176.000 -0.556 0.000 0.982 371 Q CA 1.836 57.215 55.803 -0.707 0.000 0.850 371 Q CB -0.156 27.557 28.738 -1.709 0.000 0.901 371 Q HN 0.562 nan 8.270 nan 0.000 0.422 372 Y N -1.051 119.149 120.300 -0.165 0.000 2.461 372 Y HA 0.228 4.778 4.550 -0.000 0.000 0.277 372 Y C 1.285 177.200 175.900 0.024 0.000 1.182 372 Y CA 0.301 58.395 58.100 -0.009 0.000 1.276 372 Y CB 0.648 39.120 38.460 0.020 0.000 1.087 372 Y HN 0.200 nan 8.280 nan 0.000 0.519 373 G N 0.556 109.423 108.800 0.111 0.000 2.160 373 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.251 373 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.251 373 G C 1.288 176.238 174.900 0.083 0.000 1.008 373 G CA 0.490 45.644 45.100 0.091 0.000 0.724 373 G HN 0.446 nan 8.290 nan 0.000 0.514 374 R N -0.094 120.459 120.500 0.088 0.000 2.115 374 R HA 0.087 4.427 4.340 -0.000 0.000 0.226 374 R C 1.101 177.424 176.300 0.039 0.000 1.100 374 R CA 1.135 57.271 56.100 0.059 0.000 0.980 374 R CB 0.236 30.569 30.300 0.054 0.000 0.875 374 R HN 0.601 nan 8.270 nan 0.000 0.445 375 E N 1.427 121.650 120.200 0.039 0.000 2.187 375 E HA 0.117 4.467 4.350 -0.000 0.000 0.268 375 E C -1.232 175.375 176.600 0.012 0.000 0.896 375 E CA -0.336 56.075 56.400 0.017 0.000 0.766 375 E CB 1.394 31.100 29.700 0.010 0.000 1.142 375 E HN 0.055 nan 8.360 nan 0.000 0.408 376 E N 1.888 122.086 120.200 -0.003 0.000 2.290 376 E HA 0.252 4.602 4.350 -0.000 0.000 0.277 376 E C -0.839 175.730 176.600 -0.051 0.000 1.035 376 E CA 0.012 56.406 56.400 -0.011 0.000 0.873 376 E CB 1.607 31.300 29.700 -0.011 0.000 1.029 376 E HN 0.195 nan 8.360 nan 0.000 0.419 377 S N 0.974 116.643 115.700 -0.052 0.000 2.570 377 S HA 0.075 4.545 4.470 -0.000 0.000 0.270 377 S C -0.419 174.140 174.600 -0.068 0.000 1.149 377 S CA -0.817 57.300 58.200 -0.137 0.000 0.837 377 S CB 1.016 64.056 63.200 -0.267 0.000 1.124 377 S HN 0.671 nan 8.310 nan 0.000 0.465 378 D N 0.799 121.141 120.400 -0.096 0.000 2.378 378 D HA -0.053 4.587 4.640 -0.000 0.000 0.227 378 D C 0.965 177.337 176.300 0.121 0.000 1.012 378 D CA 0.477 54.481 54.000 0.006 0.000 0.905 378 D CB -0.104 40.698 40.800 0.002 0.000 0.895 378 D HN 0.528 nan 8.370 nan 0.000 0.532 379 W N 2.019 123.240 121.300 -0.132 0.000 2.465 379 W HA 0.071 4.731 4.660 -0.000 0.000 0.268 379 W C 0.764 177.108 176.519 -0.292 0.000 1.242 379 W CA 0.673 57.842 57.345 -0.293 0.000 1.248 379 W CB -1.012 28.233 29.460 -0.360 0.000 1.118 379 W HN -0.007 nan 8.180 nan 0.000 0.587 380 T N -1.378 113.245 114.554 0.114 0.000 2.925 380 T HA 0.721 5.071 4.350 -0.000 0.000 0.285 380 T C -0.564 174.179 174.700 0.071 0.000 1.021 380 T CA -0.585 61.582 62.100 0.112 0.000 1.042 380 T CB 2.511 71.477 68.868 0.163 0.000 1.037 380 T HN -0.179 nan 8.240 nan 0.000 0.481 381 I N 1.771 122.386 120.570 0.074 0.000 2.533 381 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 381 I C -0.417 175.738 176.117 0.064 0.000 1.056 381 I CA -1.324 60.007 61.300 0.053 0.000 1.057 381 I CB 2.445 40.465 38.000 0.033 0.000 1.240 381 I HN 0.479 nan 8.210 nan 0.000 0.423 382 V N 6.418 126.363 119.914 0.052 0.000 2.637 382 V HA 0.100 4.220 4.120 -0.000 0.000 0.296 382 V C 0.609 176.728 176.094 0.042 0.000 1.046 382 V CA -0.418 61.913 62.300 0.051 0.000 1.066 382 V CB 1.234 33.083 31.823 0.042 0.000 0.968 382 V HN 0.514 nan 8.190 nan 0.000 0.483 383 L N 4.145 125.394 121.223 0.043 0.000 2.593 383 L HA -0.020 4.320 4.340 -0.000 0.000 0.287 383 L C 1.152 178.037 176.870 0.025 0.000 1.243 383 L CA 0.576 55.436 54.840 0.033 0.000 0.890 383 L CB 0.700 42.779 42.059 0.033 0.000 1.134 383 L HN 0.865 nan 8.230 nan 0.000 0.502 384 S N 0.000 115.711 115.700 0.019 0.000 2.498 384 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 384 S CA 0.000 58.208 58.200 0.013 0.000 1.107 384 S CB 0.000 63.205 63.200 0.008 0.000 0.593 384 S HN 0.000 nan 8.310 nan 0.000 0.517