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 1n7h_1_A DATA FIRST_RESID 28 DATA SEQUENCE RKIALITGIT GQDGSYLTEF LLGKGYEVHG LIRRSSNFNT QRINHIYXXX DATA SEQUENCE XXXXXALMKL HYADLTDASS LRRWIDVIKP DEVYNLAAQS HVAVSFEIPD DATA SEQUENCE YTADVVATGA LRLLEAVRSH TIDSGRTVKY YQAGSSEMFG STPPPQSETT DATA SEQUENCE PFHPRSPYAA SKCAAHWYTV NYREAYGLFA CNGILFNHES PRRGENFVTR DATA SEQUENCE KITRALGRIK VGLQTKLFLG NLQASRDWGF AGDYVEAMWL MLQQEKPDDY DATA SEQUENCE VVATEEGHTV EEFLDVSFGY LGLNWKDYVE IDQRYFRPAE VDNLQGDASK DATA SEQUENCE AKEVLGWKPQ VGFEKLVKMM VDEDLELAKR EKVLVDAGY 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.245 176.300 -0.092 0.000 0.893 28 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 28 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 29 K N 3.723 123.984 120.400 -0.233 0.000 2.355 29 K HA 0.265 4.584 4.320 -0.001 0.000 0.270 29 K C -0.057 176.481 176.600 -0.103 0.000 1.003 29 K CA 0.245 56.359 56.287 -0.288 0.000 0.957 29 K CB 0.610 32.679 32.500 -0.720 0.000 0.939 29 K HN 0.350 nan 8.250 nan 0.000 0.482 30 I N 1.955 122.570 120.570 0.075 0.000 2.406 30 I HA 0.320 4.490 4.170 -0.001 0.000 0.290 30 I C -0.383 175.937 176.117 0.338 0.000 0.999 30 I CA -0.671 60.765 61.300 0.227 0.000 1.124 30 I CB 1.889 39.983 38.000 0.156 0.000 1.289 30 I HN 0.591 nan 8.210 nan 0.000 0.441 31 A N 6.564 129.646 122.820 0.437 0.000 2.350 31 A HA 0.819 5.138 4.320 -0.001 0.000 0.324 31 A C -1.288 176.482 177.584 0.311 0.000 1.118 31 A CA -0.510 51.772 52.037 0.409 0.000 0.783 31 A CB 1.588 20.831 19.000 0.406 0.000 1.236 31 A HN 0.588 nan 8.150 nan 0.000 0.457 32 L N 3.024 124.405 121.223 0.263 0.000 2.325 32 L HA 0.704 5.043 4.340 -0.001 0.000 0.281 32 L C -1.148 175.845 176.870 0.205 0.000 1.004 32 L CA -0.260 54.703 54.840 0.204 0.000 0.823 32 L CB 0.856 42.992 42.059 0.128 0.000 1.236 32 L HN 0.571 nan 8.230 nan 0.000 0.415 33 I N 4.424 125.085 120.570 0.152 0.000 2.389 33 I HA 0.359 4.529 4.170 -0.001 0.000 0.288 33 I C 0.168 176.329 176.117 0.072 0.000 0.999 33 I CA -0.565 60.806 61.300 0.118 0.000 1.129 33 I CB 2.001 40.020 38.000 0.032 0.000 1.288 33 I HN 0.703 nan 8.210 nan 0.000 0.444 34 T N 1.420 116.022 114.554 0.079 0.000 2.909 34 T HA 0.536 4.885 4.350 -0.001 0.000 0.286 34 T C 0.969 175.699 174.700 0.051 0.000 1.002 34 T CA 0.137 62.273 62.100 0.059 0.000 1.074 34 T CB 1.608 70.516 68.868 0.067 0.000 0.984 34 T HN 1.056 nan 8.240 nan 0.000 0.495 35 G N 1.955 110.776 108.800 0.034 0.000 2.176 35 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.252 35 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.252 35 G C 0.537 175.436 174.900 -0.001 0.000 1.024 35 G CA 0.239 45.357 45.100 0.030 0.000 0.755 35 G HN 0.986 nan 8.290 nan 0.000 0.507 36 I N 0.797 121.348 120.570 -0.031 0.000 2.567 36 I HA -0.141 4.028 4.170 -0.001 0.000 0.257 36 I C 2.714 178.776 176.117 -0.092 0.000 1.184 36 I CA 2.292 63.551 61.300 -0.068 0.000 1.451 36 I CB 0.033 37.975 38.000 -0.097 0.000 1.089 36 I HN 0.444 nan 8.210 nan 0.000 0.441 37 T N -1.928 112.571 114.554 -0.092 0.000 3.088 37 T HA 0.152 4.501 4.350 -0.001 0.000 0.259 37 T C 1.108 175.769 174.700 -0.066 0.000 1.122 37 T CA 0.297 62.331 62.100 -0.110 0.000 1.095 37 T CB -0.672 68.119 68.868 -0.128 0.000 0.930 37 T HN 0.349 nan 8.240 nan 0.000 0.508 38 G N 0.315 109.097 108.800 -0.030 0.000 2.621 38 G HA2 0.301 4.260 3.960 -0.001 0.000 0.271 38 G HA3 0.301 4.260 3.960 -0.001 0.000 0.271 38 G C 0.563 175.461 174.900 -0.003 0.000 1.236 38 G CA -0.198 44.901 45.100 -0.001 0.000 0.958 38 G HN 0.347 nan 8.290 nan 0.000 0.512 39 Q N -0.900 118.909 119.800 0.015 0.000 2.014 39 Q HA -0.203 4.136 4.340 -0.001 0.000 0.207 39 Q C 1.762 177.836 176.000 0.123 0.000 0.993 39 Q CA 2.382 58.218 55.803 0.055 0.000 0.850 39 Q CB -0.205 28.554 28.738 0.035 0.000 0.916 39 Q HN 0.584 nan 8.270 nan 0.000 0.417 40 D N -0.562 119.901 120.400 0.105 0.000 2.117 40 D HA -0.098 4.541 4.640 -0.001 0.000 0.197 40 D C 1.762 178.091 176.300 0.048 0.000 0.987 40 D CA 1.395 55.466 54.000 0.118 0.000 0.829 40 D CB -0.724 40.152 40.800 0.127 0.000 0.961 40 D HN 0.528 nan 8.370 nan 0.000 0.460 41 G N 0.520 109.326 108.800 0.009 0.000 2.442 41 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.219 41 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.219 41 G C 1.739 176.597 174.900 -0.070 0.000 1.141 41 G CA 1.690 46.766 45.100 -0.040 0.000 0.763 41 G HN 0.434 nan 8.290 nan 0.000 0.554 42 S N -0.251 115.401 115.700 -0.080 0.000 2.368 42 S HA -0.122 4.347 4.470 -0.001 0.000 0.225 42 S C 2.159 176.659 174.600 -0.167 0.000 1.030 42 S CA 1.331 59.441 58.200 -0.151 0.000 0.999 42 S CB -0.704 62.375 63.200 -0.203 0.000 0.844 42 S HN 0.461 nan 8.310 nan 0.000 0.459 43 Y N 0.977 121.244 120.300 -0.056 0.000 2.263 43 Y HA 0.137 4.687 4.550 -0.001 0.000 0.292 43 Y C 2.430 178.279 175.900 -0.085 0.000 1.130 43 Y CA 0.743 58.801 58.100 -0.069 0.000 1.179 43 Y CB -0.330 38.044 38.460 -0.143 0.000 0.998 43 Y HN 0.282 nan 8.280 nan 0.000 0.532 44 L N -0.368 120.861 121.223 0.009 0.000 2.083 44 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 44 L C 2.128 178.932 176.870 -0.111 0.000 1.083 44 L CA 2.008 56.780 54.840 -0.113 0.000 0.752 44 L CB -1.043 40.855 42.059 -0.268 0.000 0.899 44 L HN 0.112 nan 8.230 nan 0.000 0.433 45 T N -0.355 114.132 114.554 -0.111 0.000 2.652 45 T HA -0.206 4.143 4.350 -0.001 0.000 0.267 45 T C 1.677 176.317 174.700 -0.099 0.000 1.039 45 T CA 1.910 63.936 62.100 -0.123 0.000 1.153 45 T CB -0.245 68.546 68.868 -0.127 0.000 0.863 45 T HN 0.482 nan 8.240 nan 0.000 0.428 46 E N 0.133 120.300 120.200 -0.054 0.000 2.077 46 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 46 E C 1.901 178.487 176.600 -0.023 0.000 0.989 46 E CA 0.981 57.366 56.400 -0.025 0.000 0.800 46 E CB -0.288 29.437 29.700 0.042 0.000 0.746 46 E HN 0.449 nan 8.360 nan 0.000 0.452 47 F N 1.467 121.331 119.950 -0.143 0.000 2.102 47 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 47 F C 1.927 177.532 175.800 -0.325 0.000 1.105 47 F CA 1.352 59.224 58.000 -0.214 0.000 1.239 47 F CB -0.113 38.745 39.000 -0.236 0.000 0.991 47 F HN -0.094 nan 8.300 nan 0.000 0.474 48 L N -0.373 120.647 121.223 -0.338 0.000 2.093 48 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 48 L C 2.470 179.163 176.870 -0.296 0.000 1.085 48 L CA 0.961 55.467 54.840 -0.556 0.000 0.755 48 L CB -0.782 40.909 42.059 -0.614 0.000 0.904 48 L HN 0.224 nan 8.230 nan 0.000 0.435 49 L N -0.269 120.842 121.223 -0.186 0.000 2.083 49 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 49 L C 2.610 179.405 176.870 -0.126 0.000 1.083 49 L CA 1.332 56.113 54.840 -0.099 0.000 0.752 49 L CB -1.024 40.981 42.059 -0.091 0.000 0.899 49 L HN 0.323 nan 8.230 nan 0.000 0.433 50 G N -0.613 108.059 108.800 -0.212 0.000 2.471 50 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.219 50 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.219 50 G C 1.574 176.312 174.900 -0.270 0.000 1.125 50 G CA 0.275 45.237 45.100 -0.229 0.000 0.775 50 G HN 0.143 nan 8.290 nan 0.000 0.548 51 K N 0.198 120.400 120.400 -0.329 0.000 2.404 51 K HA 0.159 4.478 4.320 -0.001 0.000 0.194 51 K C 1.553 178.159 176.600 0.009 0.000 1.023 51 K CA 0.532 56.679 56.287 -0.234 0.000 1.094 51 K CB 0.406 32.685 32.500 -0.368 0.000 0.841 51 K HN 0.346 nan 8.250 nan 0.000 0.523 52 G N 1.114 109.921 108.800 0.012 0.000 2.141 52 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.242 52 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.242 52 G C -0.170 174.774 174.900 0.074 0.000 0.982 52 G CA -0.136 44.978 45.100 0.023 0.000 0.662 52 G HN 0.194 nan 8.290 nan 0.000 0.527 53 Y N 0.546 120.812 120.300 -0.057 0.000 2.299 53 Y HA 0.493 5.042 4.550 -0.002 0.000 0.335 53 Y C 0.944 176.843 175.900 -0.002 0.000 1.287 53 Y CA -0.278 57.821 58.100 -0.002 0.000 1.424 53 Y CB 0.686 39.156 38.460 0.017 0.000 1.326 53 Y HN 0.273 nan 8.280 nan 0.000 0.567 54 E N 1.344 121.671 120.200 0.212 0.000 2.134 54 E HA 0.516 4.865 4.350 -0.001 0.000 0.278 54 E C -1.837 174.883 176.600 0.199 0.000 0.959 54 E CA -0.491 55.991 56.400 0.137 0.000 0.783 54 E CB 0.784 30.576 29.700 0.154 0.000 1.095 54 E HN 0.405 nan 8.360 nan 0.000 0.399 55 V N 5.696 125.647 119.914 0.061 0.000 2.417 55 V HA 0.305 4.425 4.120 -0.001 0.000 0.291 55 V C -0.326 175.724 176.094 -0.074 0.000 1.024 55 V CA -0.709 61.629 62.300 0.063 0.000 0.861 55 V CB 1.427 33.245 31.823 -0.010 0.000 0.985 55 V HN 0.724 nan 8.190 nan 0.000 0.436 56 H N 2.510 121.618 119.070 0.064 0.000 2.524 56 H HA 0.694 5.249 4.556 -0.001 0.000 0.353 56 H C 0.085 175.417 175.328 0.007 0.000 1.136 56 H CA -0.325 55.756 56.048 0.055 0.000 1.193 56 H CB 2.605 32.466 29.762 0.165 0.000 1.558 56 H HN 0.829 nan 8.280 nan 0.000 0.515 57 G N 1.999 110.805 108.800 0.009 0.000 2.571 57 G HA2 0.499 4.458 3.960 -0.001 0.000 0.304 57 G HA3 0.499 4.458 3.960 -0.001 0.000 0.304 57 G C -1.021 173.816 174.900 -0.105 0.000 1.314 57 G CA -0.697 44.374 45.100 -0.049 0.000 0.975 57 G HN 0.405 nan 8.290 nan 0.000 0.485 58 L N 2.006 123.190 121.223 -0.065 0.000 2.295 58 L HA 0.619 4.959 4.340 -0.001 0.000 0.285 58 L C 0.076 176.894 176.870 -0.087 0.000 1.035 58 L CA -0.804 53.985 54.840 -0.085 0.000 0.806 58 L CB 1.406 43.469 42.059 0.007 0.000 1.214 58 L HN 0.574 nan 8.230 nan 0.000 0.426 59 I N -0.242 120.255 120.570 -0.121 0.000 2.785 59 I HA 0.591 4.760 4.170 -0.001 0.000 0.302 59 I C -0.570 175.575 176.117 0.046 0.000 1.069 59 I CA -1.024 60.222 61.300 -0.089 0.000 1.045 59 I CB 2.100 39.972 38.000 -0.212 0.000 1.236 59 I HN 0.541 nan 8.210 nan 0.000 0.429 60 R N 2.979 123.523 120.500 0.074 0.000 2.410 60 R HA 0.395 4.734 4.340 -0.001 0.000 0.288 60 R C -0.073 176.344 176.300 0.195 0.000 1.051 60 R CA -0.916 55.269 56.100 0.142 0.000 1.021 60 R CB 0.954 31.313 30.300 0.098 0.000 1.032 60 R HN 0.566 nan 8.270 nan 0.000 0.481 61 R N 1.625 122.246 120.500 0.201 0.000 2.537 61 R HA 0.075 4.414 4.340 -0.001 0.000 0.280 61 R C -0.730 175.609 176.300 0.065 0.000 1.058 61 R CA 0.579 56.746 56.100 0.110 0.000 1.057 61 R CB 1.022 31.231 30.300 -0.152 0.000 0.973 61 R HN 0.622 nan 8.270 nan 0.000 0.438 62 S N 0.853 116.591 115.700 0.065 0.000 2.569 62 S HA 0.178 4.647 4.470 -0.001 0.000 0.280 62 S C 0.822 175.444 174.600 0.038 0.000 1.111 62 S CA -0.162 58.061 58.200 0.038 0.000 0.887 62 S CB 1.500 64.717 63.200 0.029 0.000 1.095 62 S HN 0.644 nan 8.310 nan 0.000 0.476 63 S N 2.897 118.613 115.700 0.028 0.000 2.489 63 S HA 0.156 4.625 4.470 -0.001 0.000 0.228 63 S C 0.537 175.167 174.600 0.051 0.000 0.995 63 S CA 0.236 58.454 58.200 0.030 0.000 0.934 63 S CB -0.437 62.773 63.200 0.017 0.000 0.771 63 S HN 0.632 nan 8.310 nan 0.000 0.522 64 N N -0.011 118.727 118.700 0.063 0.000 2.469 64 N HA 0.398 5.137 4.740 -0.001 0.000 0.286 64 N C -1.352 174.245 175.510 0.145 0.000 1.275 64 N CA -0.747 52.362 53.050 0.100 0.000 0.790 64 N CB 0.784 39.321 38.487 0.084 0.000 1.446 64 N HN 0.200 nan 8.380 nan 0.000 0.501 65 F N 2.538 122.490 119.950 0.003 0.000 2.607 65 F HA 0.007 4.533 4.527 -0.001 0.000 0.374 65 F C 1.287 177.082 175.800 -0.009 0.000 1.104 65 F CA 0.187 58.184 58.000 -0.005 0.000 1.296 65 F CB 0.274 39.269 39.000 -0.008 0.000 1.085 65 F HN 0.486 nan 8.300 nan 0.000 0.584 66 N N 1.175 119.608 118.700 -0.446 0.000 2.167 66 N HA -0.009 4.730 4.740 -0.001 0.000 0.234 66 N C 0.032 175.256 175.510 -0.476 0.000 1.312 66 N CA 0.460 53.312 53.050 -0.329 0.000 0.861 66 N CB -0.547 37.845 38.487 -0.157 0.000 1.217 66 N HN 0.476 nan 8.380 nan 0.000 0.504 67 T N -2.608 111.394 114.554 -0.920 0.000 3.243 67 T HA 0.221 4.570 4.350 -0.001 0.000 0.264 67 T C 0.957 175.359 174.700 -0.496 0.000 1.000 67 T CA -0.243 61.440 62.100 -0.695 0.000 0.901 67 T CB 0.451 68.877 68.868 -0.736 0.000 1.083 67 T HN -0.177 nan 8.240 nan 0.000 0.559 68 Q N 1.793 121.389 119.800 -0.340 0.000 2.133 68 Q HA -0.067 4.272 4.340 -0.001 0.000 0.208 68 Q C 2.331 178.349 176.000 0.031 0.000 0.991 68 Q CA 1.784 57.598 55.803 0.019 0.000 0.867 68 Q CB -0.305 28.478 28.738 0.074 0.000 0.911 68 Q HN 0.553 nan 8.270 nan 0.000 0.417 69 R N -0.037 120.442 120.500 -0.035 0.000 2.236 69 R HA 0.071 4.410 4.340 -0.001 0.000 0.208 69 R C 1.679 178.008 176.300 0.050 0.000 1.036 69 R CA 1.153 57.248 56.100 -0.007 0.000 1.001 69 R CB -0.002 30.262 30.300 -0.061 0.000 0.896 69 R HN 0.465 nan 8.270 nan 0.000 0.464 70 I N -3.565 116.980 120.570 -0.042 0.000 4.240 70 I HA 0.122 4.291 4.170 -0.001 0.000 0.331 70 I C 1.421 177.463 176.117 -0.125 0.000 1.381 70 I CA -0.125 61.091 61.300 -0.139 0.000 1.136 70 I CB -0.027 37.850 38.000 -0.205 0.000 1.137 70 I HN -0.032 nan 8.210 nan 0.000 0.411 71 N N 3.108 121.824 118.700 0.026 0.000 2.149 71 N HA -0.294 4.445 4.740 -0.001 0.000 0.188 71 N C 2.000 177.586 175.510 0.127 0.000 1.019 71 N CA 2.163 55.290 53.050 0.129 0.000 0.857 71 N CB -0.299 38.361 38.487 0.288 0.000 0.997 71 N HN 0.690 nan 8.380 nan 0.000 0.426 72 H N 0.159 119.257 119.070 0.046 0.000 2.457 72 H HA -0.027 4.528 4.556 -0.002 0.000 0.294 72 H C 2.031 177.371 175.328 0.020 0.000 1.064 72 H CA 0.784 56.848 56.048 0.026 0.000 1.330 72 H CB -0.468 29.294 29.762 -0.000 0.000 1.395 72 H HN 0.352 nan 8.280 nan 0.000 0.541 73 I N -0.138 120.088 120.570 -0.573 0.000 2.339 73 I HA -0.102 4.067 4.170 -0.001 0.000 0.245 73 I C 1.388 177.436 176.117 -0.116 0.000 1.096 73 I CA 0.090 61.163 61.300 -0.380 0.000 1.408 73 I CB -0.434 37.310 38.000 -0.428 0.000 1.092 73 I HN 0.020 nan 8.210 nan 0.000 0.423 84 L N -0.238 120.925 121.223 -0.100 0.000 2.513 84 L HA 0.440 4.779 4.340 -0.001 0.000 0.222 84 L C 0.833 177.630 176.870 -0.122 0.000 1.096 84 L CA 0.673 55.462 54.840 -0.085 0.000 0.857 84 L CB 0.343 42.367 42.059 -0.059 0.000 1.026 84 L HN 0.542 nan 8.230 nan 0.000 0.469 85 M N 1.108 120.622 119.600 -0.144 0.000 2.142 85 M HA 0.475 4.954 4.480 -0.001 0.000 0.299 85 M C -0.836 175.370 176.300 -0.156 0.000 0.960 85 M CA -0.221 54.992 55.300 -0.145 0.000 0.920 85 M CB 1.293 33.852 32.600 -0.069 0.000 1.541 85 M HN -0.157 nan 8.290 nan 0.000 0.429 86 K N 5.032 125.249 120.400 -0.305 0.000 2.316 86 K HA 0.858 5.178 4.320 -0.001 0.000 0.251 86 K C -1.899 174.387 176.600 -0.524 0.000 0.934 86 K CA -0.557 55.519 56.287 -0.352 0.000 0.802 86 K CB 1.758 34.012 32.500 -0.409 0.000 1.171 86 K HN 0.826 nan 8.250 nan 0.000 0.426 87 L N 2.794 123.638 121.223 -0.631 0.000 2.334 87 L HA 0.659 4.999 4.340 -0.001 0.000 0.273 87 L C -0.380 175.816 176.870 -1.124 0.000 1.013 87 L CA -1.294 53.100 54.840 -0.744 0.000 0.816 87 L CB 1.945 43.649 42.059 -0.591 0.000 1.278 87 L HN 0.775 nan 8.230 nan 0.000 0.431 88 H N 1.115 119.817 119.070 -0.614 0.000 2.806 88 H HA 0.296 4.851 4.556 -0.001 0.000 0.367 88 H C -1.332 173.617 175.328 -0.632 0.000 1.136 88 H CA -0.636 54.869 56.048 -0.905 0.000 1.178 88 H CB 1.658 30.308 29.762 -1.852 0.000 1.718 88 H HN 0.407 nan 8.280 nan 0.000 0.540 89 Y N 0.956 121.203 120.300 -0.089 0.000 2.377 89 Y HA 0.429 4.978 4.550 -0.001 0.000 0.330 89 Y C 0.759 176.778 175.900 0.200 0.000 1.108 89 Y CA 0.223 58.361 58.100 0.063 0.000 1.308 89 Y CB 0.796 39.337 38.460 0.137 0.000 1.216 89 Y HN 0.742 nan 8.280 nan 0.000 0.518 90 A N 2.378 125.381 122.820 0.305 0.000 2.511 90 A HA 0.608 4.927 4.320 -0.001 0.000 0.293 90 A C -1.924 175.777 177.584 0.195 0.000 1.098 90 A CA -0.744 51.467 52.037 0.289 0.000 0.643 90 A CB 2.016 21.199 19.000 0.306 0.000 1.302 90 A HN 0.585 nan 8.150 nan 0.000 0.446 91 D N -0.724 119.775 120.400 0.165 0.000 2.886 91 D HA 0.343 4.983 4.640 -0.001 0.000 0.216 91 D C -0.405 175.955 176.300 0.100 0.000 1.256 91 D CA -0.473 53.604 54.000 0.127 0.000 0.844 91 D CB 1.930 42.806 40.800 0.126 0.000 1.669 91 D HN 0.239 nan 8.370 nan 0.000 0.513 92 L N 2.201 123.469 121.223 0.076 0.000 2.549 92 L HA -0.036 4.303 4.340 -0.001 0.000 0.229 92 L C 2.304 179.184 176.870 0.016 0.000 1.158 92 L CA 1.600 56.467 54.840 0.044 0.000 0.842 92 L CB -0.439 41.635 42.059 0.026 0.000 0.952 92 L HN 0.579 nan 8.230 nan 0.000 0.452 93 T N -5.475 109.094 114.554 0.024 0.000 3.086 93 T HA 0.068 4.417 4.350 -0.001 0.000 0.250 93 T C 0.514 175.233 174.700 0.032 0.000 1.074 93 T CA -0.212 61.894 62.100 0.009 0.000 0.988 93 T CB -0.146 68.733 68.868 0.018 0.000 0.988 93 T HN 0.070 nan 8.240 nan 0.000 0.530 94 D N 0.802 121.231 120.400 0.048 0.000 2.408 94 D HA 0.605 5.244 4.640 -0.001 0.000 0.261 94 D C 1.149 177.478 176.300 0.048 0.000 1.190 94 D CA -0.445 53.586 54.000 0.052 0.000 0.910 94 D CB 1.122 41.967 40.800 0.074 0.000 1.097 94 D HN 0.114 nan 8.370 nan 0.000 0.522 95 A N 2.367 125.203 122.820 0.027 0.000 1.940 95 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 95 A C 2.127 179.723 177.584 0.020 0.000 1.176 95 A CA 1.674 53.723 52.037 0.020 0.000 0.631 95 A CB -0.231 18.770 19.000 0.002 0.000 0.814 95 A HN 0.520 nan 8.150 nan 0.000 0.446 96 S N 0.515 116.223 115.700 0.013 0.000 2.370 96 S HA -0.203 4.266 4.470 -0.001 0.000 0.226 96 S C 2.354 176.948 174.600 -0.010 0.000 1.033 96 S CA 1.811 60.007 58.200 -0.006 0.000 1.011 96 S CB -0.550 62.645 63.200 -0.009 0.000 0.852 96 S HN 0.947 nan 8.310 nan 0.000 0.457 97 S N 2.184 117.908 115.700 0.041 0.000 2.382 97 S HA 0.004 4.473 4.470 -0.001 0.000 0.228 97 S C 1.841 176.535 174.600 0.157 0.000 1.027 97 S CA 0.837 59.097 58.200 0.100 0.000 0.991 97 S CB -0.744 62.577 63.200 0.200 0.000 0.823 97 S HN 0.449 nan 8.310 nan 0.000 0.469 98 L N 0.618 121.918 121.223 0.128 0.000 2.005 98 L HA 0.025 4.364 4.340 -0.001 0.000 0.207 98 L C 3.091 180.008 176.870 0.079 0.000 1.072 98 L CA 1.572 56.494 54.840 0.137 0.000 0.744 98 L CB -0.580 41.537 42.059 0.096 0.000 0.895 98 L HN 0.296 nan 8.230 nan 0.000 0.433 99 R N 0.865 121.378 120.500 0.021 0.000 2.096 99 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 99 R C 2.364 178.619 176.300 -0.075 0.000 1.127 99 R CA 1.526 57.618 56.100 -0.014 0.000 0.968 99 R CB -0.490 29.804 30.300 -0.011 0.000 0.861 99 R HN 0.216 nan 8.270 nan 0.000 0.440 100 R N -0.860 119.549 120.500 -0.153 0.000 2.083 100 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 100 R C 1.861 177.905 176.300 -0.426 0.000 1.137 100 R CA 2.214 58.108 56.100 -0.344 0.000 0.951 100 R CB -0.631 29.357 30.300 -0.521 0.000 0.851 100 R HN 0.386 nan 8.270 nan 0.000 0.434 101 W N 0.370 121.619 121.300 -0.084 0.000 2.436 101 W HA 0.069 4.728 4.660 -0.001 0.000 0.284 101 W C 2.038 178.443 176.519 -0.189 0.000 1.225 101 W CA 0.077 57.326 57.345 -0.159 0.000 1.271 101 W CB -0.016 29.359 29.460 -0.142 0.000 1.114 101 W HN 0.078 nan 8.180 nan 0.000 0.559 102 I N 0.224 120.799 120.570 0.008 0.000 2.226 102 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 102 I C 1.871 177.803 176.117 -0.307 0.000 1.100 102 I CA 1.306 62.502 61.300 -0.172 0.000 1.374 102 I CB -0.454 37.422 38.000 -0.207 0.000 1.057 102 I HN -0.114 nan 8.210 nan 0.000 0.413 103 D N 0.379 120.677 120.400 -0.171 0.000 2.117 103 D HA -0.125 4.514 4.640 -0.001 0.000 0.197 103 D C 2.350 178.627 176.300 -0.037 0.000 0.987 103 D CA 1.139 55.111 54.000 -0.046 0.000 0.829 103 D CB -0.210 40.583 40.800 -0.013 0.000 0.961 103 D HN 0.129 nan 8.370 nan 0.000 0.460 104 V N 0.900 120.767 119.914 -0.078 0.000 2.323 104 V HA -0.157 3.963 4.120 -0.001 0.000 0.244 104 V C 2.450 178.525 176.094 -0.032 0.000 1.041 104 V CA 1.062 63.336 62.300 -0.044 0.000 1.025 104 V CB -0.245 31.551 31.823 -0.046 0.000 0.656 104 V HN 0.164 nan 8.190 nan 0.000 0.451 105 I N -0.953 119.566 120.570 -0.085 0.000 2.406 105 I HA -0.082 4.087 4.170 -0.001 0.000 0.249 105 I C 0.989 177.030 176.117 -0.128 0.000 1.122 105 I CA 0.558 61.732 61.300 -0.210 0.000 1.431 105 I CB -0.251 37.529 38.000 -0.365 0.000 1.087 105 I HN 0.259 nan 8.210 nan 0.000 0.424 106 K N 0.590 120.931 120.400 -0.098 0.000 3.419 106 K HA -0.143 4.176 4.320 -0.001 0.000 0.272 106 K C -2.273 174.331 176.600 0.006 0.000 0.973 106 K CA -0.240 56.043 56.287 -0.007 0.000 0.749 106 K CB -1.527 31.022 32.500 0.082 0.000 1.403 106 K HN 0.311 nan 8.250 nan 0.000 0.456 107 P HA -0.005 nan 4.420 nan 0.000 0.272 107 P C -0.137 177.212 177.300 0.082 0.000 1.223 107 P CA 0.054 63.177 63.100 0.039 0.000 0.784 107 P CB 0.711 32.434 31.700 0.040 0.000 0.923 108 D N 0.432 120.896 120.400 0.108 0.000 2.277 108 D HA 0.045 4.684 4.640 -0.001 0.000 0.209 108 D C 0.164 176.523 176.300 0.097 0.000 0.970 108 D CA 1.091 55.146 54.000 0.092 0.000 0.874 108 D CB 0.709 41.553 40.800 0.073 0.000 0.982 108 D HN 0.538 nan 8.370 nan 0.000 0.504 109 E N 0.271 120.561 120.200 0.149 0.000 2.272 109 E HA 0.485 4.835 4.350 -0.001 0.000 0.269 109 E C -1.207 175.425 176.600 0.054 0.000 0.877 109 E CA -0.582 55.867 56.400 0.081 0.000 0.755 109 E CB 3.464 33.280 29.700 0.193 0.000 1.192 109 E HN -0.262 nan 8.360 nan 0.000 0.422 110 V N 3.062 122.906 119.914 -0.116 0.000 2.487 110 V HA 0.346 4.465 4.120 -0.001 0.000 0.298 110 V C -1.415 174.454 176.094 -0.376 0.000 1.028 110 V CA -0.761 61.476 62.300 -0.106 0.000 0.860 110 V CB 0.938 32.743 31.823 -0.031 0.000 0.991 110 V HN 0.609 nan 8.190 nan 0.000 0.427 111 Y N 2.807 123.062 120.300 -0.076 0.000 2.345 111 Y HA 0.401 4.950 4.550 -0.001 0.000 0.331 111 Y C 0.430 176.298 175.900 -0.053 0.000 0.959 111 Y CA -0.606 57.479 58.100 -0.025 0.000 1.204 111 Y CB 1.330 39.793 38.460 0.005 0.000 1.135 111 Y HN 0.642 nan 8.280 nan 0.000 0.477 112 N N 4.381 123.060 118.700 -0.035 0.000 2.602 112 N HA 0.210 4.949 4.740 -0.001 0.000 0.238 112 N C -0.132 175.442 175.510 0.106 0.000 1.084 112 N CA 0.122 53.166 53.050 -0.010 0.000 0.952 112 N CB 0.284 38.719 38.487 -0.087 0.000 1.244 112 N HN 0.743 nan 8.380 nan 0.000 0.512 113 L N 0.971 122.275 121.223 0.134 0.000 2.616 113 L HA 0.422 4.761 4.340 -0.001 0.000 0.229 113 L C 0.880 177.812 176.870 0.104 0.000 1.110 113 L CA -0.392 54.533 54.840 0.142 0.000 0.884 113 L CB -0.161 41.977 42.059 0.132 0.000 1.115 113 L HN 0.400 nan 8.230 nan 0.000 0.481 114 A N 1.316 124.187 122.820 0.085 0.000 2.520 114 A HA 0.575 4.894 4.320 -0.001 0.000 0.245 114 A C 0.311 177.948 177.584 0.089 0.000 1.072 114 A CA 0.660 52.745 52.037 0.080 0.000 0.761 114 A CB -0.003 19.039 19.000 0.070 0.000 1.004 114 A HN 0.353 nan 8.150 nan 0.000 0.499 115 A N 1.863 124.749 122.820 0.111 0.000 2.581 115 A HA 0.536 4.855 4.320 -0.001 0.000 0.294 115 A C -0.838 176.852 177.584 0.177 0.000 1.035 115 A CA -0.548 51.573 52.037 0.139 0.000 0.684 115 A CB 0.725 19.837 19.000 0.186 0.000 1.282 115 A HN 0.857 nan 8.150 nan 0.000 0.417 116 Q N 1.446 121.370 119.800 0.207 0.000 2.423 116 Q HA 0.289 4.628 4.340 -0.001 0.000 0.235 116 Q C 0.781 176.914 176.000 0.222 0.000 1.100 116 Q CA 0.573 56.520 55.803 0.240 0.000 0.908 116 Q CB 0.572 29.494 28.738 0.306 0.000 1.312 116 Q HN 1.107 nan 8.270 nan 0.000 0.497 117 S N 2.543 118.343 115.700 0.167 0.000 2.593 117 S HA 0.053 4.522 4.470 -0.001 0.000 0.217 117 S C 0.462 174.943 174.600 -0.200 0.000 0.966 117 S CA -0.184 58.021 58.200 0.009 0.000 0.914 117 S CB 0.011 63.271 63.200 0.100 0.000 0.776 117 S HN 0.609 nan 8.310 nan 0.000 0.523 118 H N 1.148 120.133 119.070 -0.142 0.000 2.517 118 H HA 0.408 4.963 4.556 -0.001 0.000 0.317 118 H C 1.007 176.180 175.328 -0.257 0.000 1.080 118 H CA -0.224 55.697 56.048 -0.212 0.000 1.301 118 H CB 1.860 31.446 29.762 -0.293 0.000 1.425 118 H HN 0.014 nan 8.280 nan 0.000 0.471 119 V N 4.960 124.637 119.914 -0.395 0.000 2.295 119 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 119 V C 2.539 178.758 176.094 0.208 0.000 1.049 119 V CA 2.102 64.332 62.300 -0.117 0.000 1.024 119 V CB -0.924 30.861 31.823 -0.063 0.000 0.648 119 V HN 0.866 nan 8.190 nan 0.000 0.447 120 A N -0.155 122.901 122.820 0.392 0.000 1.877 120 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 120 A C 2.371 180.189 177.584 0.391 0.000 1.186 120 A CA 2.115 54.443 52.037 0.485 0.000 0.620 120 A CB -0.776 18.465 19.000 0.401 0.000 0.822 120 A HN 0.339 nan 8.150 nan 0.000 0.443 121 V N 1.183 121.269 119.914 0.288 0.000 2.469 121 V HA -0.259 3.860 4.120 -0.001 0.000 0.251 121 V C 2.952 179.133 176.094 0.145 0.000 1.064 121 V CA 2.309 64.681 62.300 0.120 0.000 1.066 121 V CB -1.037 30.796 31.823 0.018 0.000 0.667 121 V HN 0.843 nan 8.190 nan 0.000 0.461 122 S N -0.091 115.685 115.700 0.126 0.000 2.419 122 S HA -0.188 4.281 4.470 -0.001 0.000 0.233 122 S C 1.818 176.407 174.600 -0.019 0.000 1.016 122 S CA 1.455 59.676 58.200 0.035 0.000 0.974 122 S CB -0.778 62.408 63.200 -0.023 0.000 0.786 122 S HN 0.530 nan 8.310 nan 0.000 0.492 123 F N 2.039 122.045 119.950 0.093 0.000 2.325 123 F HA 0.128 4.654 4.527 -0.001 0.000 0.299 123 F C 2.776 178.610 175.800 0.058 0.000 1.090 123 F CA 0.954 58.998 58.000 0.073 0.000 1.392 123 F CB -0.108 38.932 39.000 0.067 0.000 1.053 123 F HN 0.206 nan 8.300 nan 0.000 0.521 124 E N 0.528 120.860 120.200 0.219 0.000 2.122 124 E HA 0.017 4.366 4.350 -0.001 0.000 0.190 124 E C 1.091 177.749 176.600 0.098 0.000 0.977 124 E CA 0.940 57.417 56.400 0.128 0.000 0.820 124 E CB -0.012 29.738 29.700 0.084 0.000 0.770 124 E HN 0.469 nan 8.360 nan 0.000 0.462 125 I N -1.456 119.176 120.570 0.103 0.000 2.954 125 I HA 0.264 4.433 4.170 -0.001 0.000 0.312 125 I C -2.064 174.131 176.117 0.129 0.000 1.391 125 I CA -1.816 59.552 61.300 0.113 0.000 0.906 125 I CB 1.313 39.381 38.000 0.114 0.000 2.079 125 I HN -0.252 nan 8.210 nan 0.000 0.618 126 P HA -0.138 nan 4.420 nan 0.000 0.216 126 P C 0.630 177.968 177.300 0.062 0.000 1.153 126 P CA 1.419 64.552 63.100 0.054 0.000 0.848 126 P CB 0.393 32.115 31.700 0.037 0.000 0.787 127 D N -0.937 119.511 120.400 0.080 0.000 2.097 127 D HA -0.186 4.453 4.640 -0.001 0.000 0.195 127 D C 2.096 178.445 176.300 0.082 0.000 0.989 127 D CA 1.116 55.159 54.000 0.072 0.000 0.827 127 D CB -1.315 39.531 40.800 0.077 0.000 0.966 127 D HN 0.204 nan 8.370 nan 0.000 0.456 128 Y N 1.603 121.921 120.300 0.030 0.000 2.145 128 Y HA -0.234 4.315 4.550 -0.001 0.000 0.286 128 Y C 2.323 178.247 175.900 0.040 0.000 1.145 128 Y CA 1.929 60.049 58.100 0.034 0.000 1.148 128 Y CB -0.543 37.937 38.460 0.034 0.000 0.981 128 Y HN -0.108 nan 8.280 nan 0.000 0.507 129 T N 0.761 115.373 114.554 0.097 0.000 2.720 129 T HA -0.255 4.094 4.350 -0.001 0.000 0.268 129 T C 2.096 176.754 174.700 -0.070 0.000 1.037 129 T CA 1.639 63.759 62.100 0.033 0.000 1.144 129 T CB -0.831 68.108 68.868 0.119 0.000 0.864 129 T HN 0.514 nan 8.240 nan 0.000 0.444 130 A N 1.434 124.224 122.820 -0.050 0.000 1.902 130 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 130 A C 2.133 179.671 177.584 -0.076 0.000 1.181 130 A CA 1.955 53.960 52.037 -0.053 0.000 0.623 130 A CB -0.794 18.194 19.000 -0.020 0.000 0.818 130 A HN 0.457 nan 8.150 nan 0.000 0.443 131 D N -0.750 119.576 120.400 -0.124 0.000 2.178 131 D HA -0.096 4.543 4.640 -0.001 0.000 0.201 131 D C 1.762 177.955 176.300 -0.179 0.000 0.980 131 D CA 1.427 55.345 54.000 -0.137 0.000 0.842 131 D CB 0.062 40.772 40.800 -0.151 0.000 0.948 131 D HN 0.189 nan 8.370 nan 0.000 0.472 132 V N -0.704 119.039 119.914 -0.285 0.000 2.426 132 V HA -0.082 4.038 4.120 -0.001 0.000 0.242 132 V C 2.457 178.496 176.094 -0.092 0.000 1.036 132 V CA 0.838 63.005 62.300 -0.221 0.000 1.044 132 V CB -0.042 31.588 31.823 -0.321 0.000 0.688 132 V HN 0.070 nan 8.190 nan 0.000 0.462 133 V N 0.035 119.902 119.914 -0.079 0.000 2.488 133 V HA -0.050 4.069 4.120 -0.001 0.000 0.246 133 V C 2.340 178.403 176.094 -0.051 0.000 1.046 133 V CA 1.859 64.126 62.300 -0.056 0.000 1.053 133 V CB -0.548 31.228 31.823 -0.077 0.000 0.679 133 V HN 0.515 nan 8.190 nan 0.000 0.458 134 A N -0.239 122.567 122.820 -0.023 0.000 1.941 134 A HA -0.016 4.303 4.320 -0.001 0.000 0.214 134 A C 2.313 179.996 177.584 0.165 0.000 1.368 134 A CA 1.398 53.482 52.037 0.080 0.000 0.651 134 A CB -0.949 18.096 19.000 0.075 0.000 1.064 134 A HN 0.376 nan 8.150 nan 0.000 0.492 135 T N 0.358 114.959 114.554 0.079 0.000 2.788 135 T HA -0.023 4.326 4.350 -0.001 0.000 0.268 135 T C 1.891 176.561 174.700 -0.050 0.000 1.044 135 T CA 1.374 63.470 62.100 -0.008 0.000 1.139 135 T CB -0.588 68.266 68.868 -0.023 0.000 0.867 135 T HN 0.553 nan 8.240 nan 0.000 0.454 136 G N 1.244 110.024 108.800 -0.033 0.000 2.442 136 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.219 136 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.219 136 G C 1.815 176.711 174.900 -0.006 0.000 1.141 136 G CA 0.887 45.971 45.100 -0.027 0.000 0.763 136 G HN 0.585 nan 8.290 nan 0.000 0.554 137 A N 0.395 123.224 122.820 0.015 0.000 1.902 137 A HA 0.068 4.387 4.320 -0.001 0.000 0.217 137 A C 2.342 179.901 177.584 -0.043 0.000 1.181 137 A CA 1.660 53.725 52.037 0.048 0.000 0.623 137 A CB -0.451 18.599 19.000 0.083 0.000 0.818 137 A HN 0.436 nan 8.150 nan 0.000 0.443 138 L N -0.019 121.118 121.223 -0.143 0.000 2.083 138 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 138 L C 2.417 179.121 176.870 -0.277 0.000 1.083 138 L CA 1.806 56.419 54.840 -0.377 0.000 0.752 138 L CB -0.590 41.058 42.059 -0.684 0.000 0.899 138 L HN 0.347 nan 8.230 nan 0.000 0.433 139 R N -1.103 119.305 120.500 -0.153 0.000 2.081 139 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 139 R C 2.178 178.446 176.300 -0.053 0.000 1.131 139 R CA 1.638 57.685 56.100 -0.087 0.000 0.960 139 R CB -0.696 29.580 30.300 -0.041 0.000 0.856 139 R HN 0.311 nan 8.270 nan 0.000 0.436 140 L N 1.037 122.252 121.223 -0.013 0.000 2.056 140 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 140 L C 2.042 178.925 176.870 0.022 0.000 1.078 140 L CA 1.505 56.388 54.840 0.072 0.000 0.749 140 L CB -0.310 41.858 42.059 0.182 0.000 0.901 140 L HN 0.125 nan 8.230 nan 0.000 0.433 141 L N -0.690 120.424 121.223 -0.181 0.000 2.012 141 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 141 L C 2.584 179.289 176.870 -0.275 0.000 1.073 141 L CA 1.595 56.140 54.840 -0.490 0.000 0.748 141 L CB -0.545 40.945 42.059 -0.949 0.000 0.891 141 L HN 0.320 nan 8.230 nan 0.000 0.431 142 E N 0.269 120.339 120.200 -0.218 0.000 2.106 142 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 142 E C 2.045 178.657 176.600 0.019 0.000 0.984 142 E CA 1.379 57.781 56.400 0.004 0.000 0.806 142 E CB -0.060 29.634 29.700 -0.009 0.000 0.750 142 E HN 0.378 nan 8.360 nan 0.000 0.458 143 A N -0.061 122.763 122.820 0.007 0.000 1.898 143 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 143 A C 2.473 180.102 177.584 0.074 0.000 1.181 143 A CA 1.466 53.525 52.037 0.036 0.000 0.620 143 A CB -0.667 18.355 19.000 0.036 0.000 0.819 143 A HN 0.191 nan 8.150 nan 0.000 0.442 144 V N 0.295 120.256 119.914 0.079 0.000 2.307 144 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 144 V C 2.688 178.856 176.094 0.124 0.000 1.045 144 V CA 2.213 64.589 62.300 0.126 0.000 1.024 144 V CB -0.784 31.126 31.823 0.146 0.000 0.651 144 V HN 0.675 nan 8.190 nan 0.000 0.449 145 R N 0.085 120.630 120.500 0.074 0.000 2.081 145 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 145 R C 2.416 178.700 176.300 -0.026 0.000 1.131 145 R CA 2.057 58.163 56.100 0.010 0.000 0.960 145 R CB -0.362 29.928 30.300 -0.017 0.000 0.856 145 R HN 0.506 nan 8.270 nan 0.000 0.436 146 S N -0.230 115.471 115.700 0.002 0.000 2.368 146 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 146 S C 1.622 176.237 174.600 0.024 0.000 1.030 146 S CA 1.560 59.755 58.200 -0.007 0.000 0.999 146 S CB -0.485 62.719 63.200 0.007 0.000 0.844 146 S HN 0.597 nan 8.310 nan 0.000 0.459 147 H N 1.813 120.872 119.070 -0.018 0.000 2.321 147 H HA -0.100 4.456 4.556 -0.001 0.000 0.300 147 H C 2.346 177.668 175.328 -0.009 0.000 1.087 147 H CA 2.407 58.450 56.048 -0.009 0.000 1.319 147 H CB -0.703 29.065 29.762 0.010 0.000 1.379 147 H HN 0.449 nan 8.280 nan 0.000 0.501 148 T N -1.399 113.116 114.554 -0.064 0.000 2.833 148 T HA -0.131 4.218 4.350 -0.001 0.000 0.269 148 T C 2.211 176.834 174.700 -0.129 0.000 1.054 148 T CA 1.595 63.623 62.100 -0.120 0.000 1.135 148 T CB -0.542 68.329 68.868 0.005 0.000 0.869 148 T HN 0.392 nan 8.240 nan 0.000 0.466 149 I N 1.612 122.120 120.570 -0.102 0.000 2.233 149 I HA -0.063 4.106 4.170 -0.001 0.000 0.243 149 I C 2.596 178.655 176.117 -0.097 0.000 1.093 149 I CA 1.833 63.078 61.300 -0.092 0.000 1.380 149 I CB -0.427 37.517 38.000 -0.092 0.000 1.067 149 I HN 0.258 nan 8.210 nan 0.000 0.413 150 D N 0.305 120.641 120.400 -0.107 0.000 2.178 150 D HA -0.156 4.483 4.640 -0.001 0.000 0.202 150 D C 2.144 178.369 176.300 -0.125 0.000 0.974 150 D CA 1.489 55.431 54.000 -0.096 0.000 0.841 150 D CB 0.201 40.959 40.800 -0.070 0.000 0.953 150 D HN 0.297 nan 8.370 nan 0.000 0.478 151 S N -2.076 113.495 115.700 -0.215 0.000 2.502 151 S HA 0.302 4.771 4.470 -0.001 0.000 0.215 151 S C 1.858 176.363 174.600 -0.159 0.000 1.009 151 S CA 0.553 58.621 58.200 -0.220 0.000 0.908 151 S CB 0.539 63.495 63.200 -0.407 0.000 0.801 151 S HN 0.376 nan 8.310 nan 0.000 0.505 152 G N 1.771 110.483 108.800 -0.146 0.000 2.184 152 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.264 152 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.264 152 G C 0.202 175.058 174.900 -0.074 0.000 0.975 152 G CA 0.196 45.243 45.100 -0.087 0.000 0.642 152 G HN 0.607 nan 8.290 nan 0.000 0.536 153 R N -0.034 120.399 120.500 -0.113 0.000 2.649 153 R HA 0.540 4.879 4.340 -0.001 0.000 0.270 153 R C -0.185 176.117 176.300 0.004 0.000 1.105 153 R CA 0.325 56.398 56.100 -0.045 0.000 1.193 153 R CB 0.420 30.705 30.300 -0.025 0.000 1.120 153 R HN 0.153 nan 8.270 nan 0.000 0.561 154 T N 1.113 115.691 114.554 0.039 0.000 2.797 154 T HA 0.427 4.776 4.350 -0.001 0.000 0.279 154 T C -0.765 173.983 174.700 0.080 0.000 0.991 154 T CA -0.577 61.556 62.100 0.055 0.000 0.979 154 T CB 1.541 70.429 68.868 0.033 0.000 0.943 154 T HN 0.154 nan 8.240 nan 0.000 0.444 155 V N 3.809 123.788 119.914 0.108 0.000 2.709 155 V HA 0.474 4.593 4.120 -0.001 0.000 0.308 155 V C -0.278 175.892 176.094 0.127 0.000 1.062 155 V CA -1.078 61.295 62.300 0.122 0.000 0.901 155 V CB 2.227 34.157 31.823 0.177 0.000 1.003 155 V HN 0.724 nan 8.190 nan 0.000 0.425 156 K N 2.893 123.334 120.400 0.068 0.000 2.130 156 K HA 0.596 4.915 4.320 -0.001 0.000 0.268 156 K C -1.561 175.139 176.600 0.166 0.000 0.983 156 K CA -0.631 55.701 56.287 0.075 0.000 0.893 156 K CB 2.039 34.416 32.500 -0.204 0.000 1.066 156 K HN 0.691 nan 8.250 nan 0.000 0.450 157 Y N 1.893 122.266 120.300 0.121 0.000 2.442 157 Y HA 0.292 4.842 4.550 -0.001 0.000 0.344 157 Y C -1.664 174.278 175.900 0.070 0.000 0.976 157 Y CA -1.048 57.082 58.100 0.050 0.000 1.040 157 Y CB 1.371 39.875 38.460 0.074 0.000 1.228 157 Y HN 0.587 nan 8.280 nan 0.000 0.451 158 Y N 5.621 125.677 120.300 -0.408 0.000 2.350 158 Y HA 0.482 5.032 4.550 -0.001 0.000 0.338 158 Y C -1.224 174.538 175.900 -0.231 0.000 0.961 158 Y CA -0.752 57.226 58.100 -0.204 0.000 1.100 158 Y CB 1.379 39.704 38.460 -0.226 0.000 1.179 158 Y HN 0.658 nan 8.280 nan 0.000 0.454 159 Q N 4.940 124.338 119.800 -0.670 0.000 2.307 159 Q HA 0.651 4.990 4.340 -0.001 0.000 0.262 159 Q C -1.284 174.272 176.000 -0.740 0.000 0.961 159 Q CA -0.611 54.937 55.803 -0.425 0.000 0.882 159 Q CB 1.694 30.370 28.738 -0.103 0.000 1.264 159 Q HN 0.792 nan 8.270 nan 0.000 0.446 160 A N 4.033 126.682 122.820 -0.285 0.000 2.906 160 A HA 0.564 4.883 4.320 -0.001 0.000 0.289 160 A C 0.570 178.115 177.584 -0.065 0.000 1.675 160 A CA 0.197 52.209 52.037 -0.042 0.000 1.372 160 A CB -0.939 18.176 19.000 0.191 0.000 1.091 160 A HN 0.803 nan 8.150 nan 0.000 0.579 161 G N 0.439 109.167 108.800 -0.120 0.000 2.599 161 G HA2 0.457 4.416 3.960 -0.001 0.000 0.264 161 G HA3 0.457 4.416 3.960 -0.001 0.000 0.264 161 G C 0.055 174.888 174.900 -0.111 0.000 1.200 161 G CA 0.302 45.320 45.100 -0.138 0.000 0.896 161 G HN 0.937 nan 8.290 nan 0.000 0.536 162 S N -1.978 113.566 115.700 -0.260 0.000 2.546 162 S HA 0.415 4.884 4.470 -0.001 0.000 0.274 162 S C 1.225 175.550 174.600 -0.458 0.000 1.121 162 S CA 0.218 58.278 58.200 -0.233 0.000 0.887 162 S CB 1.529 64.658 63.200 -0.119 0.000 1.094 162 S HN 1.087 nan 8.310 nan 0.000 0.474 163 S N 2.360 117.763 115.700 -0.495 0.000 2.469 163 S HA -0.078 4.391 4.470 -0.001 0.000 0.238 163 S C 1.328 175.677 174.600 -0.418 0.000 0.998 163 S CA 1.169 58.940 58.200 -0.713 0.000 0.957 163 S CB -0.462 61.813 63.200 -1.542 0.000 0.764 163 S HN 0.753 nan 8.310 nan 0.000 0.514 164 E N 1.735 121.748 120.200 -0.312 0.000 2.265 164 E HA -0.011 4.338 4.350 -0.001 0.000 0.196 164 E C 1.773 178.170 176.600 -0.338 0.000 0.996 164 E CA 1.048 57.340 56.400 -0.181 0.000 0.832 164 E CB -0.601 29.111 29.700 0.020 0.000 0.756 164 E HN 0.664 nan 8.360 nan 0.000 0.491 165 M N -1.162 118.033 119.600 -0.676 0.000 2.213 165 M HA -0.120 4.359 4.480 -0.001 0.000 0.263 165 M C 1.461 177.322 176.300 -0.731 0.000 1.062 165 M CA 1.217 55.900 55.300 -1.027 0.000 1.105 165 M CB -0.302 31.183 32.600 -1.859 0.000 1.385 165 M HN 0.134 nan 8.290 nan 0.000 0.417 166 F N 0.274 120.084 119.950 -0.233 0.000 2.234 166 F HA 0.013 4.539 4.527 -0.001 0.000 0.299 166 F C 2.118 177.951 175.800 0.055 0.000 1.087 166 F CA 0.579 58.599 58.000 0.034 0.000 1.340 166 F CB -0.918 38.110 39.000 0.046 0.000 1.031 166 F HN 0.351 nan 8.300 nan 0.000 0.500 167 G N 0.986 109.869 108.800 0.138 0.000 2.629 167 G HA2 -0.458 3.501 3.960 -0.001 0.000 0.313 167 G HA3 -0.458 3.501 3.960 -0.001 0.000 0.313 167 G C 1.183 176.168 174.900 0.141 0.000 1.217 167 G CA 1.009 46.190 45.100 0.134 0.000 0.994 167 G HN 0.499 nan 8.290 nan 0.000 0.549 168 S N -0.258 115.519 115.700 0.128 0.000 2.603 168 S HA 0.311 4.780 4.470 -0.001 0.000 0.220 168 S C 0.979 175.585 174.600 0.011 0.000 0.967 168 S CA 1.364 59.576 58.200 0.020 0.000 0.920 168 S CB -0.093 63.044 63.200 -0.104 0.000 0.773 168 S HN 0.948 nan 8.310 nan 0.000 0.529 169 T N 6.104 120.721 114.554 0.105 0.000 2.853 169 T HA 0.237 4.586 4.350 -0.001 0.000 0.298 169 T C -2.313 172.415 174.700 0.046 0.000 0.978 169 T CA -0.857 61.299 62.100 0.094 0.000 1.152 169 T CB 0.560 69.545 68.868 0.195 0.000 0.914 169 T HN 0.327 nan 8.240 nan 0.000 0.539 170 P HA 0.179 nan 4.420 nan 0.000 0.269 170 P C -2.548 174.729 177.300 -0.039 0.000 1.215 170 P CA -1.373 61.718 63.100 -0.016 0.000 0.780 170 P CB -0.117 31.569 31.700 -0.022 0.000 0.898 171 P HA 0.284 nan 4.420 nan 0.000 0.278 171 P C -2.231 175.023 177.300 -0.076 0.000 1.258 171 P CA -1.681 61.377 63.100 -0.070 0.000 0.811 171 P CB -0.714 30.953 31.700 -0.053 0.000 1.063 172 P HA 0.288 nan 4.420 nan 0.000 0.279 172 P C -0.930 176.267 177.300 -0.172 0.000 1.239 172 P CA -0.199 62.825 63.100 -0.127 0.000 0.789 172 P CB 0.707 32.333 31.700 -0.123 0.000 0.933 173 Q N 0.956 120.614 119.800 -0.238 0.000 2.290 173 Q HA 0.456 4.795 4.340 -0.001 0.000 0.259 173 Q C 0.406 176.209 176.000 -0.329 0.000 0.941 173 Q CA -0.289 55.230 55.803 -0.474 0.000 0.912 173 Q CB 1.484 29.604 28.738 -1.031 0.000 1.244 173 Q HN 0.564 nan 8.270 nan 0.000 0.441 174 S N 0.896 116.458 115.700 -0.229 0.000 2.801 174 S HA 0.372 4.841 4.470 -0.001 0.000 0.312 174 S C 0.484 175.170 174.600 0.144 0.000 1.112 174 S CA -0.742 57.447 58.200 -0.018 0.000 0.943 174 S CB 0.832 64.021 63.200 -0.017 0.000 1.269 174 S HN 0.506 nan 8.310 nan 0.000 0.558 175 E N 0.931 121.233 120.200 0.171 0.000 2.171 175 E HA -0.075 4.274 4.350 -0.001 0.000 0.197 175 E C 1.783 178.485 176.600 0.170 0.000 0.997 175 E CA 2.066 58.592 56.400 0.210 0.000 0.810 175 E CB -0.521 29.240 29.700 0.101 0.000 0.738 175 E HN 0.855 nan 8.360 nan 0.000 0.467 176 T N -3.155 111.454 114.554 0.092 0.000 3.069 176 T HA 0.123 4.472 4.350 -0.001 0.000 0.252 176 T C 0.733 175.452 174.700 0.031 0.000 1.053 176 T CA -0.299 61.820 62.100 0.032 0.000 0.964 176 T CB -0.031 68.839 68.868 0.004 0.000 1.005 176 T HN -0.172 nan 8.240 nan 0.000 0.532 177 T N 5.189 119.801 114.554 0.097 0.000 2.908 177 T HA 0.239 4.588 4.350 -0.001 0.000 0.301 177 T C -2.448 172.362 174.700 0.182 0.000 1.019 177 T CA -0.602 61.548 62.100 0.083 0.000 1.152 177 T CB 0.488 69.280 68.868 -0.126 0.000 0.966 177 T HN 0.241 nan 8.240 nan 0.000 0.540 178 P HA 0.142 nan 4.420 nan 0.000 0.266 178 P C -0.534 176.954 177.300 0.315 0.000 1.195 178 P CA -0.295 62.859 63.100 0.089 0.000 0.768 178 P CB 0.233 31.993 31.700 0.101 0.000 0.838 179 F N 1.510 121.560 119.950 0.166 0.000 2.396 179 F HA 0.279 4.805 4.527 -0.001 0.000 0.343 179 F C 1.108 176.983 175.800 0.124 0.000 1.104 179 F CA -0.269 57.776 58.000 0.075 0.000 1.161 179 F CB 0.056 38.995 39.000 -0.101 0.000 1.146 179 F HN 0.436 nan 8.300 nan 0.000 0.522 180 H N 3.260 122.470 119.070 0.234 0.000 2.490 180 H HA 0.293 4.848 4.556 -0.001 0.000 0.230 180 H C -2.660 172.713 175.328 0.074 0.000 1.417 180 H CA -1.965 54.169 56.048 0.144 0.000 1.449 180 H CB 0.639 30.476 29.762 0.126 0.000 1.649 180 H HN 0.239 nan 8.280 nan 0.000 0.519 181 P HA -0.030 nan 4.420 nan 0.000 0.265 181 P C 0.080 177.419 177.300 0.065 0.000 1.187 181 P CA 0.004 63.087 63.100 -0.029 0.000 0.766 181 P CB 1.111 32.722 31.700 -0.149 0.000 0.820 182 R N 0.687 121.239 120.500 0.088 0.000 2.543 182 R HA 0.233 4.573 4.340 -0.001 0.000 0.323 182 R C 0.432 176.842 176.300 0.183 0.000 1.002 182 R CA 0.026 56.226 56.100 0.166 0.000 1.106 182 R CB 0.136 30.551 30.300 0.192 0.000 1.280 182 R HN 0.687 nan 8.270 nan 0.000 0.549 183 S N -1.876 113.820 115.700 -0.006 0.000 2.588 183 S HA 0.421 4.891 4.470 -0.001 0.000 0.269 183 S C -2.669 171.745 174.600 -0.309 0.000 1.157 183 S CA -1.104 56.900 58.200 -0.327 0.000 0.824 183 S CB 2.772 65.743 63.200 -0.383 0.000 1.126 183 S HN -0.309 nan 8.310 nan 0.000 0.464 184 P HA -0.070 nan 4.420 nan 0.000 0.216 184 P C 1.189 178.395 177.300 -0.157 0.000 1.153 184 P CA 1.037 64.001 63.100 -0.225 0.000 0.848 184 P CB -0.191 31.384 31.700 -0.207 0.000 0.787 185 Y N 0.882 121.031 120.300 -0.253 0.000 2.128 185 Y HA -0.241 4.308 4.550 -0.001 0.000 0.284 185 Y C 2.295 178.077 175.900 -0.196 0.000 1.154 185 Y CA 1.899 59.895 58.100 -0.174 0.000 1.149 185 Y CB -1.085 37.293 38.460 -0.136 0.000 0.976 185 Y HN -0.124 nan 8.280 nan 0.000 0.505 186 A N 0.744 123.414 122.820 -0.250 0.000 1.902 186 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 186 A C 2.438 179.754 177.584 -0.447 0.000 1.181 186 A CA 2.065 53.870 52.037 -0.387 0.000 0.623 186 A CB -1.577 17.316 19.000 -0.179 0.000 0.818 186 A HN 0.669 nan 8.150 nan 0.000 0.443 187 A N -0.692 121.947 122.820 -0.300 0.000 1.933 187 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 187 A C 2.417 179.830 177.584 -0.284 0.000 1.175 187 A CA 2.010 53.899 52.037 -0.247 0.000 0.628 187 A CB -0.754 18.168 19.000 -0.131 0.000 0.814 187 A HN 0.450 nan 8.150 nan 0.000 0.444 188 S N -0.316 115.207 115.700 -0.294 0.000 2.383 188 S HA -0.084 4.385 4.470 -0.001 0.000 0.227 188 S C 1.989 176.367 174.600 -0.370 0.000 1.026 188 S CA 1.122 59.166 58.200 -0.261 0.000 0.981 188 S CB -0.126 62.951 63.200 -0.205 0.000 0.818 188 S HN 0.447 nan 8.310 nan 0.000 0.472 189 K N 1.001 121.063 120.400 -0.564 0.000 2.097 189 K HA 0.054 4.373 4.320 -0.001 0.000 0.205 189 K C 2.245 178.461 176.600 -0.640 0.000 1.050 189 K CA 0.647 56.575 56.287 -0.597 0.000 0.938 189 K CB -0.854 31.184 32.500 -0.770 0.000 0.718 189 K HN 0.379 nan 8.250 nan 0.000 0.442 190 C N 0.667 119.492 119.300 -0.792 0.000 2.429 190 C HA -0.101 4.358 4.460 -0.001 0.000 0.277 190 C C 2.845 177.222 174.990 -1.021 0.000 1.262 190 C CA 0.882 59.204 59.018 -1.160 0.000 1.733 190 C CB -0.944 26.124 27.740 -1.120 0.000 2.010 190 C HN 0.510 nan 8.230 nan 0.000 0.483 191 A N 0.617 123.127 122.820 -0.515 0.000 1.877 191 A HA 0.018 4.337 4.320 -0.001 0.000 0.216 191 A C 2.393 179.671 177.584 -0.510 0.000 1.186 191 A CA 2.222 54.043 52.037 -0.360 0.000 0.620 191 A CB -1.049 17.794 19.000 -0.262 0.000 0.822 191 A HN 0.587 nan 8.150 nan 0.000 0.443 192 A N -1.041 121.613 122.820 -0.276 0.000 1.940 192 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 192 A C 1.992 179.519 177.584 -0.095 0.000 1.176 192 A CA 2.218 54.217 52.037 -0.064 0.000 0.631 192 A CB -0.910 18.048 19.000 -0.070 0.000 0.814 192 A HN 0.807 nan 8.150 nan 0.000 0.446 193 H N -1.697 117.169 119.070 -0.340 0.000 2.290 193 H HA -0.192 4.363 4.556 -0.001 0.000 0.298 193 H C 1.847 177.097 175.328 -0.131 0.000 1.087 193 H CA 2.439 58.306 56.048 -0.303 0.000 1.291 193 H CB -0.189 29.268 29.762 -0.508 0.000 1.369 193 H HN 0.625 nan 8.280 nan 0.000 0.492 194 W N 0.033 121.325 121.300 -0.013 0.000 2.402 194 W HA -0.127 4.532 4.660 -0.001 0.000 0.286 194 W C 1.985 178.475 176.519 -0.048 0.000 1.221 194 W CA 0.774 58.080 57.345 -0.065 0.000 1.257 194 W CB -1.200 28.204 29.460 -0.093 0.000 1.120 194 W HN 0.400 nan 8.180 nan 0.000 0.551 195 Y N 0.653 121.059 120.300 0.176 0.000 2.224 195 Y HA -0.228 4.321 4.550 -0.001 0.000 0.289 195 Y C 2.647 178.554 175.900 0.010 0.000 1.146 195 Y CA 1.498 59.645 58.100 0.078 0.000 1.182 195 Y CB -0.716 37.725 38.460 -0.031 0.000 0.983 195 Y HN -0.208 nan 8.280 nan 0.000 0.524 196 T N -0.525 114.081 114.554 0.085 0.000 2.737 196 T HA -0.153 4.197 4.350 -0.001 0.000 0.265 196 T C 2.036 176.732 174.700 -0.008 0.000 1.038 196 T CA 1.337 63.418 62.100 -0.032 0.000 1.144 196 T CB -0.631 68.189 68.868 -0.080 0.000 0.866 196 T HN 0.077 nan 8.240 nan 0.000 0.434 197 V N 2.511 122.390 119.914 -0.057 0.000 2.343 197 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 197 V C 2.454 178.570 176.094 0.037 0.000 1.051 197 V CA 1.656 63.928 62.300 -0.046 0.000 1.036 197 V CB -0.703 31.097 31.823 -0.038 0.000 0.654 197 V HN 0.602 nan 8.190 nan 0.000 0.451 198 N N -0.955 117.816 118.700 0.118 0.000 2.120 198 N HA -0.213 4.526 4.740 -0.001 0.000 0.188 198 N C 1.965 177.537 175.510 0.104 0.000 1.024 198 N CA 1.440 54.557 53.050 0.111 0.000 0.852 198 N CB -0.125 38.480 38.487 0.197 0.000 1.003 198 N HN 0.481 nan 8.380 nan 0.000 0.424 199 Y N 1.419 121.724 120.300 0.008 0.000 2.293 199 Y HA -0.051 4.498 4.550 -0.001 0.000 0.291 199 Y C 2.656 178.578 175.900 0.037 0.000 1.137 199 Y CA 0.925 59.075 58.100 0.082 0.000 1.202 199 Y CB -0.373 38.124 38.460 0.062 0.000 0.990 199 Y HN 0.087 nan 8.280 nan 0.000 0.537 200 R N 0.521 121.082 120.500 0.102 0.000 2.066 200 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 200 R C 1.923 178.201 176.300 -0.036 0.000 1.131 200 R CA 1.873 57.984 56.100 0.018 0.000 0.955 200 R CB -0.156 30.124 30.300 -0.034 0.000 0.851 200 R HN 0.348 nan 8.270 nan 0.000 0.432 201 E N -0.241 119.921 120.200 -0.063 0.000 2.106 201 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 201 E C 1.860 178.359 176.600 -0.168 0.000 0.984 201 E CA 1.095 57.436 56.400 -0.099 0.000 0.806 201 E CB 0.001 29.649 29.700 -0.086 0.000 0.750 201 E HN 0.480 nan 8.360 nan 0.000 0.458 202 A N 0.110 122.754 122.820 -0.294 0.000 1.935 202 A HA -0.054 4.266 4.320 -0.001 0.000 0.214 202 A C 1.361 178.586 177.584 -0.599 0.000 1.178 202 A CA 0.819 52.528 52.037 -0.545 0.000 0.640 202 A CB -0.246 18.217 19.000 -0.894 0.000 0.825 202 A HN 0.275 nan 8.150 nan 0.000 0.447 203 Y N -1.705 118.506 120.300 -0.148 0.000 2.445 203 Y HA 0.381 4.931 4.550 -0.001 0.000 0.247 203 Y C 1.686 177.549 175.900 -0.061 0.000 1.129 203 Y CA 0.142 58.165 58.100 -0.129 0.000 1.251 203 Y CB 0.652 38.993 38.460 -0.200 0.000 1.176 203 Y HN 0.405 nan 8.280 nan 0.000 0.522 204 G N 1.423 110.260 108.800 0.061 0.000 2.153 204 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.252 204 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.252 204 G C -0.101 174.856 174.900 0.095 0.000 0.994 204 G CA 0.078 45.210 45.100 0.054 0.000 0.698 204 G HN 0.237 nan 8.290 nan 0.000 0.521 205 L N 0.328 121.627 121.223 0.126 0.000 2.453 205 L HA 0.616 4.956 4.340 -0.001 0.000 0.272 205 L C 0.549 177.512 176.870 0.156 0.000 1.182 205 L CA -0.732 54.202 54.840 0.156 0.000 0.858 205 L CB 0.222 42.383 42.059 0.170 0.000 1.120 205 L HN 0.170 nan 8.230 nan 0.000 0.474 206 F N 5.961 125.959 119.950 0.080 0.000 2.600 206 F HA 0.510 5.037 4.527 -0.001 0.000 0.345 206 F C 0.254 176.121 175.800 0.112 0.000 1.271 206 F CA -0.234 57.815 58.000 0.082 0.000 1.138 206 F CB -0.360 38.685 39.000 0.075 0.000 1.449 206 F HN 0.588 nan 8.300 nan 0.000 0.645 207 A N 4.918 127.807 122.820 0.115 0.000 2.330 207 A HA 0.682 5.001 4.320 -0.001 0.000 0.313 207 A C -1.152 176.471 177.584 0.066 0.000 1.124 207 A CA -0.520 51.623 52.037 0.177 0.000 0.774 207 A CB 0.447 19.484 19.000 0.062 0.000 1.198 207 A HN 0.630 nan 8.150 nan 0.000 0.465 208 C N 1.918 121.308 119.300 0.150 0.000 2.456 208 C HA 0.580 5.040 4.460 -0.001 0.000 0.325 208 C C -0.054 174.926 174.990 -0.018 0.000 1.217 208 C CA -0.995 58.080 59.018 0.095 0.000 1.687 208 C CB 1.299 29.195 27.740 0.261 0.000 2.270 208 C HN 0.845 nan 8.230 nan 0.000 0.499 209 N N 1.231 119.902 118.700 -0.048 0.000 2.444 209 N HA 0.379 5.118 4.740 -0.001 0.000 0.262 209 N C -0.086 175.420 175.510 -0.007 0.000 0.974 209 N CA 0.116 53.090 53.050 -0.126 0.000 0.933 209 N CB 1.953 40.378 38.487 -0.104 0.000 1.137 209 N HN 0.980 nan 8.380 nan 0.000 0.498 210 G N 2.205 110.915 108.800 -0.151 0.000 2.338 210 G HA2 0.394 4.353 3.960 -0.001 0.000 0.295 210 G HA3 0.394 4.353 3.960 -0.001 0.000 0.295 210 G C 0.255 175.215 174.900 0.099 0.000 1.132 210 G CA -0.453 44.739 45.100 0.153 0.000 0.922 210 G HN 0.591 nan 8.290 nan 0.000 0.427 211 I N 3.652 124.310 120.570 0.147 0.000 2.257 211 I HA 0.116 4.286 4.170 -0.001 0.000 0.290 211 I C -0.487 175.749 176.117 0.199 0.000 1.137 211 I CA -0.501 60.867 61.300 0.114 0.000 1.255 211 I CB 0.470 38.578 38.000 0.181 0.000 1.485 211 I HN 0.082 nan 8.210 nan 0.000 0.534 212 L N 5.304 126.628 121.223 0.170 0.000 2.326 212 L HA 0.373 4.713 4.340 -0.001 0.000 0.278 212 L C 0.006 177.079 176.870 0.337 0.000 1.092 212 L CA 0.238 55.252 54.840 0.290 0.000 0.810 212 L CB 0.259 42.492 42.059 0.290 0.000 1.153 212 L HN 0.170 nan 8.230 nan 0.000 0.439 213 F N 1.030 121.184 119.950 0.339 0.000 2.368 213 F HA 0.269 4.795 4.527 -0.001 0.000 0.315 213 F C 0.937 176.970 175.800 0.388 0.000 1.145 213 F CA -0.735 57.449 58.000 0.305 0.000 1.095 213 F CB 0.243 39.396 39.000 0.255 0.000 1.286 213 F HN 0.450 nan 8.300 nan 0.000 0.530 214 N N 1.280 120.172 118.700 0.321 0.000 2.217 214 N HA -0.023 4.716 4.740 -0.001 0.000 0.268 214 N C -0.856 174.826 175.510 0.286 0.000 1.290 214 N CA 0.596 53.770 53.050 0.206 0.000 0.831 214 N CB -0.301 38.275 38.487 0.149 0.000 1.057 214 N HN 0.423 nan 8.380 nan 0.000 0.481 215 H N -0.312 118.757 119.070 -0.001 0.000 2.759 215 H HA 0.521 5.077 4.556 -0.001 0.000 0.354 215 H C -0.833 174.419 175.328 -0.128 0.000 1.074 215 H CA -0.815 55.101 56.048 -0.220 0.000 1.226 215 H CB 1.321 30.655 29.762 -0.713 0.000 1.648 215 H HN 0.410 nan 8.280 nan 0.000 0.529 216 E N 1.792 121.997 120.200 0.008 0.000 2.412 216 E HA 0.645 4.995 4.350 -0.001 0.000 0.255 216 E C -0.223 176.440 176.600 0.105 0.000 0.933 216 E CA -1.041 55.358 56.400 -0.001 0.000 0.823 216 E CB 2.287 31.986 29.700 -0.003 0.000 1.352 216 E HN 0.801 nan 8.360 nan 0.000 0.406 217 S N -2.160 113.625 115.700 0.141 0.000 2.683 217 S HA 0.227 4.696 4.470 -0.001 0.000 0.264 217 S C -2.750 171.970 174.600 0.202 0.000 1.066 217 S CA -0.869 57.504 58.200 0.287 0.000 0.846 217 S CB 0.847 64.270 63.200 0.372 0.000 1.114 217 S HN 0.155 nan 8.310 nan 0.000 0.476 218 P HA 0.197 nan 4.420 nan 0.000 0.234 218 P C 0.626 177.994 177.300 0.113 0.000 1.167 218 P CA 0.573 63.749 63.100 0.126 0.000 0.763 218 P CB -0.079 31.685 31.700 0.106 0.000 0.835 219 R N -1.499 119.098 120.500 0.163 0.000 2.362 219 R HA 0.174 4.513 4.340 -0.001 0.000 0.227 219 R C 0.790 177.143 176.300 0.088 0.000 0.905 219 R CA -0.509 55.650 56.100 0.099 0.000 1.067 219 R CB -0.004 30.332 30.300 0.062 0.000 1.078 219 R HN -0.016 nan 8.270 nan 0.000 0.516 220 R N 1.775 122.328 120.500 0.087 0.000 2.640 220 R HA 0.030 4.369 4.340 -0.001 0.000 0.270 220 R C 0.126 176.493 176.300 0.112 0.000 1.024 220 R CA 0.251 56.374 56.100 0.039 0.000 1.085 220 R CB 0.160 30.463 30.300 0.005 0.000 0.963 220 R HN 0.177 nan 8.270 nan 0.000 0.426 221 G N 2.643 111.565 108.800 0.205 0.000 2.414 221 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.236 221 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.236 221 G C -0.089 174.993 174.900 0.303 0.000 1.293 221 G CA -0.400 44.899 45.100 0.332 0.000 0.869 221 G HN 0.856 nan 8.290 nan 0.000 0.556 222 E N 1.182 121.470 120.200 0.147 0.000 2.472 222 E HA -0.123 4.226 4.350 -0.001 0.000 0.200 222 E C 1.618 178.238 176.600 0.034 0.000 1.046 222 E CA 0.364 56.812 56.400 0.080 0.000 0.871 222 E CB 0.203 29.926 29.700 0.039 0.000 0.806 222 E HN 0.542 nan 8.360 nan 0.000 0.533 223 N N -0.159 118.535 118.700 -0.010 0.000 2.412 223 N HA -0.009 4.730 4.740 -0.001 0.000 0.184 223 N C -0.493 174.931 175.510 -0.144 0.000 1.101 223 N CA 0.112 53.067 53.050 -0.159 0.000 0.881 223 N CB 0.241 38.507 38.487 -0.369 0.000 0.969 223 N HN -0.087 nan 8.380 nan 0.000 0.459 224 F N -0.678 119.337 119.950 0.108 0.000 2.375 224 F HA 0.176 4.702 4.527 -0.001 0.000 0.333 224 F C 1.630 177.408 175.800 -0.038 0.000 1.104 224 F CA -0.524 57.507 58.000 0.051 0.000 1.149 224 F CB 0.854 39.846 39.000 -0.015 0.000 1.190 224 F HN -0.286 nan 8.300 nan 0.000 0.533 225 V N 1.844 121.815 119.914 0.094 0.000 2.332 225 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 225 V C 2.152 178.069 176.094 -0.294 0.000 1.055 225 V CA 2.835 65.093 62.300 -0.071 0.000 1.038 225 V CB -0.597 31.215 31.823 -0.019 0.000 0.651 225 V HN 1.068 nan 8.190 nan 0.000 0.450 226 T N -1.243 113.038 114.554 -0.455 0.000 2.674 226 T HA -0.280 4.069 4.350 -0.001 0.000 0.265 226 T C 1.972 176.472 174.700 -0.334 0.000 1.039 226 T CA 1.645 63.210 62.100 -0.892 0.000 1.150 226 T CB -0.542 67.813 68.868 -0.855 0.000 0.864 226 T HN 0.389 nan 8.240 nan 0.000 0.427 227 R N 1.649 122.079 120.500 -0.117 0.000 2.092 227 R HA 0.108 4.447 4.340 -0.001 0.000 0.231 227 R C 2.482 178.778 176.300 -0.007 0.000 1.119 227 R CA 1.599 57.694 56.100 -0.008 0.000 0.970 227 R CB -0.535 29.799 30.300 0.057 0.000 0.864 227 R HN 0.595 nan 8.270 nan 0.000 0.440 228 K N 0.032 120.416 120.400 -0.027 0.000 2.063 228 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 228 K C 1.859 178.451 176.600 -0.012 0.000 1.048 228 K CA 1.822 58.092 56.287 -0.029 0.000 0.928 228 K CB -0.155 32.305 32.500 -0.067 0.000 0.713 228 K HN 0.230 nan 8.250 nan 0.000 0.442 229 I N 1.012 121.567 120.570 -0.025 0.000 2.163 229 I HA -0.252 3.917 4.170 -0.001 0.000 0.240 229 I C 2.512 178.692 176.117 0.105 0.000 1.081 229 I CA 1.741 63.091 61.300 0.084 0.000 1.353 229 I CB -0.561 37.507 38.000 0.113 0.000 1.054 229 I HN 0.419 nan 8.210 nan 0.000 0.407 230 T N -1.244 113.368 114.554 0.096 0.000 2.867 230 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 230 T C 1.974 176.661 174.700 -0.021 0.000 1.057 230 T CA 0.960 63.082 62.100 0.037 0.000 1.136 230 T CB -0.269 68.635 68.868 0.059 0.000 0.874 230 T HN 0.101 nan 8.240 nan 0.000 0.466 231 R N 1.871 122.369 120.500 -0.003 0.000 2.066 231 R HA 0.264 4.603 4.340 -0.001 0.000 0.232 231 R C 2.682 178.967 176.300 -0.025 0.000 1.131 231 R CA 1.583 57.676 56.100 -0.012 0.000 0.955 231 R CB -1.184 29.118 30.300 0.004 0.000 0.851 231 R HN 0.491 nan 8.270 nan 0.000 0.432 232 A N 0.468 123.284 122.820 -0.006 0.000 1.902 232 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 232 A C 2.019 179.557 177.584 -0.077 0.000 1.181 232 A CA 1.461 53.499 52.037 0.002 0.000 0.623 232 A CB -0.758 18.283 19.000 0.069 0.000 0.818 232 A HN 0.363 nan 8.150 nan 0.000 0.443 233 L N 0.327 121.451 121.223 -0.165 0.000 2.012 233 L HA -0.059 4.281 4.340 -0.001 0.000 0.210 233 L C 2.349 179.021 176.870 -0.330 0.000 1.073 233 L CA 2.497 57.060 54.840 -0.461 0.000 0.748 233 L CB -1.228 40.436 42.059 -0.658 0.000 0.891 233 L HN 0.289 nan 8.230 nan 0.000 0.431 234 G N -0.791 107.889 108.800 -0.200 0.000 2.446 234 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 234 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 234 G C 1.772 176.598 174.900 -0.123 0.000 1.168 234 G CA 0.882 45.893 45.100 -0.147 0.000 0.771 234 G HN 0.426 nan 8.290 nan 0.000 0.551 235 R N -0.263 120.180 120.500 -0.095 0.000 2.092 235 R HA 0.109 4.448 4.340 -0.001 0.000 0.231 235 R C 2.584 178.836 176.300 -0.079 0.000 1.119 235 R CA 0.886 56.949 56.100 -0.062 0.000 0.970 235 R CB -0.317 29.967 30.300 -0.027 0.000 0.864 235 R HN 0.388 nan 8.270 nan 0.000 0.440 236 I N 0.661 121.151 120.570 -0.133 0.000 2.252 236 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 236 I C 2.344 178.350 176.117 -0.185 0.000 1.102 236 I CA 1.033 62.225 61.300 -0.180 0.000 1.385 236 I CB -0.125 37.660 38.000 -0.359 0.000 1.064 236 I HN 0.001 nan 8.210 nan 0.000 0.414 237 K N 1.100 121.372 120.400 -0.213 0.000 2.103 237 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 237 K C 1.702 178.244 176.600 -0.097 0.000 1.048 237 K CA 1.759 57.946 56.287 -0.167 0.000 0.930 237 K CB -0.305 32.082 32.500 -0.188 0.000 0.716 237 K HN 0.371 nan 8.250 nan 0.000 0.444 238 V N -3.541 116.325 119.914 -0.080 0.000 3.649 238 V HA 0.382 4.501 4.120 -0.001 0.000 0.275 238 V C 1.044 177.122 176.094 -0.026 0.000 1.281 238 V CA 0.575 62.846 62.300 -0.048 0.000 1.143 238 V CB -0.292 31.505 31.823 -0.043 0.000 0.892 238 V HN 0.360 nan 8.190 nan 0.000 0.441 239 G N 0.709 109.495 108.800 -0.022 0.000 2.141 239 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.242 239 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.242 239 G C 0.404 175.312 174.900 0.013 0.000 0.982 239 G CA 0.457 45.560 45.100 0.005 0.000 0.662 239 G HN 0.526 nan 8.290 nan 0.000 0.527 240 L N -0.617 120.609 121.223 0.004 0.000 2.529 240 L HA 0.375 4.714 4.340 -0.001 0.000 0.223 240 L C 1.140 178.028 176.870 0.029 0.000 1.113 240 L CA 0.918 55.767 54.840 0.015 0.000 0.861 240 L CB 0.429 42.492 42.059 0.007 0.000 1.012 240 L HN 0.479 nan 8.230 nan 0.000 0.461 241 Q N -1.055 118.763 119.800 0.030 0.000 2.416 241 Q HA 0.227 4.566 4.340 -0.001 0.000 0.281 241 Q C 0.039 176.086 176.000 0.079 0.000 1.067 241 Q CA 0.004 55.841 55.803 0.057 0.000 0.809 241 Q CB 2.123 30.890 28.738 0.048 0.000 1.418 241 Q HN 0.082 nan 8.270 nan 0.000 0.411 242 T N -1.450 113.180 114.554 0.127 0.000 2.958 242 T HA 0.421 4.770 4.350 -0.001 0.000 0.256 242 T C -0.026 174.818 174.700 0.241 0.000 0.983 242 T CA -0.216 62.002 62.100 0.196 0.000 0.924 242 T CB 0.469 69.433 68.868 0.160 0.000 1.136 242 T HN 0.260 nan 8.240 nan 0.000 0.506 243 K N 0.997 121.489 120.400 0.153 0.000 2.435 243 K HA 0.711 5.031 4.320 -0.001 0.000 0.251 243 K C -1.819 174.766 176.600 -0.024 0.000 0.954 243 K CA -0.892 55.404 56.287 0.015 0.000 0.820 243 K CB 2.694 35.116 32.500 -0.130 0.000 1.292 243 K HN 0.194 nan 8.250 nan 0.000 0.436 244 L N 2.354 123.482 121.223 -0.159 0.000 2.404 244 L HA 0.516 4.855 4.340 -0.001 0.000 0.272 244 L C -1.687 175.039 176.870 -0.239 0.000 0.980 244 L CA -0.365 54.443 54.840 -0.054 0.000 0.836 244 L CB 0.626 42.748 42.059 0.104 0.000 1.238 244 L HN 0.419 nan 8.230 nan 0.000 0.408 245 F N 5.931 125.908 119.950 0.045 0.000 2.405 245 F HA 0.654 5.180 4.527 -0.001 0.000 0.355 245 F C 0.050 175.787 175.800 -0.105 0.000 1.121 245 F CA -0.247 57.783 58.000 0.049 0.000 1.112 245 F CB 1.080 40.176 39.000 0.160 0.000 1.126 245 F HN 0.321 nan 8.300 nan 0.000 0.481 246 L N 1.184 122.467 121.223 0.100 0.000 2.250 246 L HA 0.793 5.132 4.340 -0.001 0.000 0.252 246 L C 0.715 177.673 176.870 0.146 0.000 1.054 246 L CA -0.772 54.065 54.840 -0.005 0.000 0.856 246 L CB 1.801 43.854 42.059 -0.010 0.000 1.443 246 L HN 0.698 nan 8.230 nan 0.000 0.427 247 G N -0.728 108.172 108.800 0.167 0.000 3.198 247 G HA2 0.026 3.985 3.960 -0.001 0.000 0.203 247 G HA3 0.026 3.985 3.960 -0.001 0.000 0.203 247 G C -0.374 174.822 174.900 0.493 0.000 1.950 247 G CA -0.066 45.200 45.100 0.276 0.000 0.798 247 G HN 0.494 nan 8.290 nan 0.000 0.720 248 N N 1.266 120.269 118.700 0.505 0.000 2.402 248 N HA 0.193 4.932 4.740 -0.001 0.000 0.252 248 N C 1.125 176.742 175.510 0.178 0.000 1.118 248 N CA -0.060 53.168 53.050 0.297 0.000 0.945 248 N CB 0.522 39.102 38.487 0.154 0.000 1.147 248 N HN 0.229 nan 8.380 nan 0.000 0.495 249 L N 1.615 122.927 121.223 0.147 0.000 2.554 249 L HA 0.070 4.410 4.340 -0.001 0.000 0.226 249 L C 1.223 178.144 176.870 0.085 0.000 1.137 249 L CA 0.359 55.249 54.840 0.084 0.000 0.863 249 L CB -0.055 42.027 42.059 0.039 0.000 0.985 249 L HN 0.479 nan 8.230 nan 0.000 0.451 250 Q N 0.395 120.244 119.800 0.081 0.000 2.360 250 Q HA 0.257 4.596 4.340 -0.001 0.000 0.202 250 Q C 0.802 176.831 176.000 0.049 0.000 0.915 250 Q CA 0.018 55.859 55.803 0.064 0.000 0.943 250 Q CB 0.231 28.996 28.738 0.046 0.000 1.064 250 Q HN 0.330 nan 8.270 nan 0.000 0.511 251 A N 1.055 123.911 122.820 0.059 0.000 2.477 251 A HA 0.292 4.611 4.320 -0.001 0.000 0.246 251 A C 0.133 177.723 177.584 0.010 0.000 1.078 251 A CA 0.108 52.166 52.037 0.035 0.000 0.770 251 A CB 0.398 19.433 19.000 0.058 0.000 1.011 251 A HN 0.065 nan 8.150 nan 0.000 0.494 252 S N 1.824 117.490 115.700 -0.057 0.000 2.454 252 S HA 0.706 5.175 4.470 -0.001 0.000 0.306 252 S C -0.404 174.025 174.600 -0.284 0.000 1.100 252 S CA -0.816 57.301 58.200 -0.138 0.000 1.087 252 S CB 0.377 63.516 63.200 -0.102 0.000 1.019 252 S HN 0.713 nan 8.310 nan 0.000 0.480 253 R N 2.301 122.444 120.500 -0.595 0.000 2.837 253 R HA 0.397 4.736 4.340 -0.001 0.000 0.271 253 R C -1.558 174.330 176.300 -0.686 0.000 0.993 253 R CA -0.821 54.800 56.100 -0.798 0.000 0.931 253 R CB 1.330 30.731 30.300 -1.498 0.000 1.206 253 R HN 0.683 nan 8.270 nan 0.000 0.474 254 D N 1.417 121.614 120.400 -0.339 0.000 2.412 254 D HA 0.181 4.821 4.640 -0.001 0.000 0.224 254 D C -0.770 175.581 176.300 0.083 0.000 1.093 254 D CA -0.138 53.834 54.000 -0.046 0.000 0.850 254 D CB 0.564 41.407 40.800 0.071 0.000 1.046 254 D HN 0.239 nan 8.370 nan 0.000 0.507 255 W N 3.462 124.939 121.300 0.294 0.000 2.417 255 W HA 0.545 5.205 4.660 -0.001 0.000 0.315 255 W C 0.365 177.074 176.519 0.317 0.000 1.045 255 W CA -0.964 56.569 57.345 0.313 0.000 1.221 255 W CB 1.920 31.621 29.460 0.401 0.000 1.309 255 W HN 0.363 nan 8.180 nan 0.000 0.453 256 G N 1.857 110.906 108.800 0.416 0.000 2.788 256 G HA2 0.580 4.539 3.960 -0.001 0.000 0.293 256 G HA3 0.580 4.539 3.960 -0.001 0.000 0.293 256 G C -1.980 172.943 174.900 0.038 0.000 1.305 256 G CA -0.742 44.510 45.100 0.254 0.000 1.005 256 G HN 0.198 nan 8.290 nan 0.000 0.496 257 F N 1.402 121.285 119.950 -0.112 0.000 2.411 257 F HA 0.559 5.085 4.527 -0.002 0.000 0.350 257 F C 1.276 176.899 175.800 -0.295 0.000 1.114 257 F CA -1.016 56.890 58.000 -0.157 0.000 1.135 257 F CB 1.472 40.429 39.000 -0.070 0.000 1.120 257 F HN 0.542 nan 8.300 nan 0.000 0.495 258 A N 4.993 127.349 122.820 -0.773 0.000 1.917 258 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 258 A C 2.294 179.172 177.584 -1.177 0.000 1.182 258 A CA 1.953 53.522 52.037 -0.779 0.000 0.633 258 A CB -1.610 17.099 19.000 -0.485 0.000 0.819 258 A HN 1.014 nan 8.150 nan 0.000 0.448 259 G N -0.439 106.934 108.800 -2.378 0.000 2.442 259 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 259 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 259 G C 1.129 175.690 174.900 -0.564 0.000 1.141 259 G CA 1.301 45.483 45.100 -1.530 0.000 0.763 259 G HN 0.489 nan 8.290 nan 0.000 0.554 260 D N -0.435 119.785 120.400 -0.299 0.000 2.123 260 D HA -0.039 4.600 4.640 -0.001 0.000 0.200 260 D C 2.096 178.602 176.300 0.344 0.000 0.976 260 D CA 0.588 54.714 54.000 0.209 0.000 0.831 260 D CB -0.269 40.820 40.800 0.481 0.000 0.974 260 D HN 0.332 nan 8.370 nan 0.000 0.469 261 Y N 1.026 121.246 120.300 -0.132 0.000 2.293 261 Y HA -0.114 4.436 4.550 -0.001 0.000 0.291 261 Y C 2.499 178.136 175.900 -0.438 0.000 1.137 261 Y CA 0.329 58.238 58.100 -0.318 0.000 1.202 261 Y CB -1.067 37.068 38.460 -0.542 0.000 0.990 261 Y HN -0.086 nan 8.280 nan 0.000 0.537 262 V N -1.272 118.473 119.914 -0.282 0.000 2.594 262 V HA -0.229 3.890 4.120 -0.001 0.000 0.253 262 V C 1.949 177.713 176.094 -0.549 0.000 1.069 262 V CA 2.099 64.165 62.300 -0.389 0.000 1.082 262 V CB -0.739 30.885 31.823 -0.332 0.000 0.680 262 V HN 0.443 nan 8.190 nan 0.000 0.469 263 E N 1.374 121.205 120.200 -0.616 0.000 2.110 263 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 263 E C 2.180 178.648 176.600 -0.220 0.000 0.988 263 E CA 1.476 57.450 56.400 -0.709 0.000 0.804 263 E CB -0.326 29.162 29.700 -0.354 0.000 0.745 263 E HN 0.695 nan 8.360 nan 0.000 0.458 264 A N 1.035 123.637 122.820 -0.363 0.000 1.933 264 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 264 A C 2.209 179.593 177.584 -0.334 0.000 1.175 264 A CA 1.655 53.367 52.037 -0.542 0.000 0.628 264 A CB -0.502 17.758 19.000 -1.233 0.000 0.814 264 A HN 0.312 nan 8.150 nan 0.000 0.444 265 M N -2.429 116.958 119.600 -0.354 0.000 2.065 265 M HA -0.191 4.288 4.480 -0.001 0.000 0.259 265 M C 2.178 178.449 176.300 -0.048 0.000 1.069 265 M CA 2.133 57.183 55.300 -0.417 0.000 1.110 265 M CB -0.522 31.631 32.600 -0.745 0.000 1.328 265 M HN 0.735 nan 8.290 nan 0.000 0.405 266 W N 1.537 122.760 121.300 -0.128 0.000 2.355 266 W HA -0.163 4.497 4.660 -0.001 0.000 0.309 266 W C 1.833 178.413 176.519 0.103 0.000 1.206 266 W CA 1.427 58.833 57.345 0.102 0.000 1.284 266 W CB -0.422 29.148 29.460 0.183 0.000 1.145 266 W HN 0.050 nan 8.180 nan 0.000 0.502 267 L N 0.261 121.488 121.223 0.007 0.000 2.042 267 L HA -0.317 4.022 4.340 -0.001 0.000 0.210 267 L C 2.597 179.314 176.870 -0.254 0.000 1.076 267 L CA 1.895 56.601 54.840 -0.224 0.000 0.749 267 L CB -0.796 41.248 42.059 -0.026 0.000 0.893 267 L HN 0.089 nan 8.230 nan 0.000 0.432 268 M N -1.096 118.392 119.600 -0.187 0.000 2.149 268 M HA -0.230 4.250 4.480 -0.001 0.000 0.261 268 M C 1.849 178.215 176.300 0.109 0.000 1.064 268 M CA 1.545 56.782 55.300 -0.106 0.000 1.102 268 M CB -0.291 32.327 32.600 0.029 0.000 1.369 268 M HN 0.166 nan 8.290 nan 0.000 0.408 269 L N 0.031 121.281 121.223 0.045 0.000 2.552 269 L HA -0.080 4.259 4.340 -0.001 0.000 0.227 269 L C 2.003 178.761 176.870 -0.187 0.000 1.146 269 L CA 1.198 56.063 54.840 0.041 0.000 0.858 269 L CB -0.537 41.495 42.059 -0.045 0.000 0.969 269 L HN 0.264 nan 8.230 nan 0.000 0.451 270 Q N -1.143 118.496 119.800 -0.269 0.000 2.319 270 Q HA 0.158 4.497 4.340 -0.001 0.000 0.202 270 Q C 0.404 176.340 176.000 -0.106 0.000 0.896 270 Q CA 0.095 55.711 55.803 -0.312 0.000 0.942 270 Q CB 0.219 28.594 28.738 -0.606 0.000 1.083 270 Q HN 0.396 nan 8.270 nan 0.000 0.510 271 Q N 0.509 120.342 119.800 0.056 0.000 2.382 271 Q HA 0.041 4.380 4.340 -0.001 0.000 0.229 271 Q C 1.062 177.216 176.000 0.256 0.000 1.006 271 Q CA 0.020 55.914 55.803 0.152 0.000 0.916 271 Q CB 0.770 29.630 28.738 0.203 0.000 1.235 271 Q HN 0.274 nan 8.270 nan 0.000 0.512 272 E N 0.350 120.666 120.200 0.193 0.000 2.110 272 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 272 E C -0.444 176.342 176.600 0.310 0.000 0.988 272 E CA 0.919 57.440 56.400 0.201 0.000 0.804 272 E CB 0.487 30.258 29.700 0.119 0.000 0.745 272 E HN 0.155 nan 8.360 nan 0.000 0.458 273 K N 0.953 121.477 120.400 0.207 0.000 2.385 273 K HA 0.415 4.734 4.320 -0.001 0.000 0.248 273 K C -2.675 173.733 176.600 -0.320 0.000 0.955 273 K CA -1.645 54.638 56.287 -0.008 0.000 0.816 273 K CB 1.620 34.104 32.500 -0.026 0.000 1.250 273 K HN 0.166 nan 8.250 nan 0.000 0.434 274 P HA 0.478 nan 4.420 nan 0.000 0.277 274 P C -0.937 176.173 177.300 -0.316 0.000 1.240 274 P CA 0.087 62.664 63.100 -0.872 0.000 0.798 274 P CB 0.971 32.012 31.700 -1.099 0.000 0.979 275 D N -0.050 120.259 120.400 -0.151 0.000 2.738 275 D HA 0.269 4.908 4.640 -0.001 0.000 0.308 275 D C -1.638 174.517 176.300 -0.242 0.000 1.311 275 D CA -0.222 53.631 54.000 -0.244 0.000 0.799 275 D CB 1.466 42.027 40.800 -0.399 0.000 1.332 275 D HN 0.196 nan 8.370 nan 0.000 0.441 276 D N 0.264 120.429 120.400 -0.392 0.000 2.248 276 D HA 0.476 5.115 4.640 -0.001 0.000 0.246 276 D C -0.806 175.282 176.300 -0.353 0.000 1.027 276 D CA -0.013 53.881 54.000 -0.176 0.000 0.853 276 D CB 1.281 42.074 40.800 -0.011 0.000 1.243 276 D HN 0.231 nan 8.370 nan 0.000 0.462 277 Y N -0.530 119.820 120.300 0.082 0.000 2.470 277 Y HA 0.290 4.839 4.550 -0.001 0.000 0.341 277 Y C -0.012 175.939 175.900 0.084 0.000 1.021 277 Y CA -1.136 57.006 58.100 0.071 0.000 1.025 277 Y CB 1.516 39.991 38.460 0.026 0.000 1.266 277 Y HN 0.012 nan 8.280 nan 0.000 0.448 278 V N 4.097 124.171 119.914 0.267 0.000 2.530 278 V HA 0.364 4.483 4.120 -0.001 0.000 0.282 278 V C -0.370 175.783 176.094 0.098 0.000 1.048 278 V CA -0.447 62.012 62.300 0.266 0.000 0.997 278 V CB 1.190 33.188 31.823 0.291 0.000 0.987 278 V HN 0.566 nan 8.190 nan 0.000 0.477 279 V N 4.915 124.838 119.914 0.015 0.000 2.407 279 V HA 0.915 5.034 4.120 -0.001 0.000 0.291 279 V C 0.111 176.093 176.094 -0.186 0.000 1.018 279 V CA 0.034 62.086 62.300 -0.413 0.000 0.842 279 V CB 1.172 32.485 31.823 -0.850 0.000 0.996 279 V HN 1.113 nan 8.190 nan 0.000 0.426 280 A N 3.270 126.045 122.820 -0.074 0.000 2.564 280 A HA 0.721 5.041 4.320 -0.001 0.000 0.291 280 A C 0.515 178.245 177.584 0.244 0.000 1.102 280 A CA 0.271 52.379 52.037 0.118 0.000 0.660 280 A CB 1.418 20.218 19.000 -0.332 0.000 1.283 280 A HN 0.871 nan 8.150 nan 0.000 0.430 281 T N -2.412 112.294 114.554 0.252 0.000 3.057 281 T HA 0.275 4.624 4.350 -0.001 0.000 0.254 281 T C 0.408 175.147 174.700 0.065 0.000 1.094 281 T CA 1.266 63.491 62.100 0.208 0.000 1.088 281 T CB -0.354 68.681 68.868 0.278 0.000 0.934 281 T HN 0.985 nan 8.240 nan 0.000 0.497 282 E N -0.558 119.618 120.200 -0.040 0.000 3.628 282 E HA -0.157 4.192 4.350 -0.001 0.000 0.309 282 E C 0.121 176.666 176.600 -0.092 0.000 0.839 282 E CA 0.763 57.099 56.400 -0.106 0.000 1.123 282 E CB -2.186 27.474 29.700 -0.068 0.000 1.568 282 E HN 0.898 nan 8.360 nan 0.000 0.440 283 E N 0.816 120.978 120.200 -0.064 0.000 2.224 283 E HA 0.633 4.983 4.350 -0.001 0.000 0.265 283 E C -0.053 176.409 176.600 -0.230 0.000 0.878 283 E CA -0.131 56.192 56.400 -0.128 0.000 0.759 283 E CB 1.858 31.547 29.700 -0.018 0.000 1.164 283 E HN 0.350 nan 8.360 nan 0.000 0.414 284 G N 1.605 110.172 108.800 -0.388 0.000 2.400 284 G HA2 0.669 4.628 3.960 -0.001 0.000 0.333 284 G HA3 0.669 4.628 3.960 -0.001 0.000 0.333 284 G C -0.610 173.860 174.900 -0.717 0.000 1.143 284 G CA -0.313 44.540 45.100 -0.412 0.000 0.914 284 G HN 0.575 nan 8.290 nan 0.000 0.480 285 H N -0.400 118.513 119.070 -0.261 0.000 2.996 285 H HA 0.400 4.955 4.556 -0.001 0.000 0.368 285 H C -0.031 175.289 175.328 -0.013 0.000 1.185 285 H CA -0.412 55.523 56.048 -0.189 0.000 1.160 285 H CB 2.110 31.562 29.762 -0.517 0.000 1.820 285 H HN 0.750 nan 8.280 nan 0.000 0.547 286 T N -1.722 112.963 114.554 0.218 0.000 2.874 286 T HA 0.202 4.551 4.350 -0.001 0.000 0.281 286 T C 1.559 176.512 174.700 0.421 0.000 0.994 286 T CA -0.668 61.563 62.100 0.219 0.000 1.015 286 T CB 0.882 69.837 68.868 0.144 0.000 1.028 286 T HN 0.235 nan 8.240 nan 0.000 0.523 287 V N 0.865 120.994 119.914 0.359 0.000 2.490 287 V HA -0.124 3.995 4.120 -0.001 0.000 0.250 287 V C 2.801 178.969 176.094 0.123 0.000 1.061 287 V CA 2.232 64.726 62.300 0.322 0.000 1.064 287 V CB -1.044 30.885 31.823 0.176 0.000 0.670 287 V HN 1.066 nan 8.190 nan 0.000 0.461 288 E N 0.173 120.396 120.200 0.039 0.000 2.110 288 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 288 E C 2.176 178.756 176.600 -0.034 0.000 0.988 288 E CA 1.489 57.801 56.400 -0.147 0.000 0.804 288 E CB -0.043 29.655 29.700 -0.003 0.000 0.745 288 E HN 0.710 nan 8.360 nan 0.000 0.458 289 E N -0.313 119.991 120.200 0.173 0.000 2.106 289 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 289 E C 1.836 178.611 176.600 0.292 0.000 0.984 289 E CA 0.887 57.438 56.400 0.252 0.000 0.806 289 E CB -0.210 29.684 29.700 0.323 0.000 0.750 289 E HN 0.304 nan 8.360 nan 0.000 0.458 290 F N 1.345 121.429 119.950 0.223 0.000 2.126 290 F HA -0.200 4.327 4.527 -0.001 0.000 0.299 290 F C 1.958 177.730 175.800 -0.046 0.000 1.096 290 F CA 1.188 59.253 58.000 0.108 0.000 1.255 290 F CB 0.036 38.994 39.000 -0.069 0.000 0.997 290 F HN -0.070 nan 8.300 nan 0.000 0.479 291 L N -0.256 121.013 121.223 0.077 0.000 2.046 291 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 291 L C 2.171 179.018 176.870 -0.038 0.000 1.077 291 L CA 1.311 56.054 54.840 -0.160 0.000 0.747 291 L CB -0.795 40.660 42.059 -1.007 0.000 0.896 291 L HN 0.086 nan 8.230 nan 0.000 0.432 292 D N -0.261 120.135 120.400 -0.006 0.000 2.092 292 D HA -0.167 4.472 4.640 -0.001 0.000 0.193 292 D C 2.304 178.714 176.300 0.184 0.000 0.994 292 D CA 1.359 55.518 54.000 0.264 0.000 0.828 292 D CB -0.271 40.685 40.800 0.261 0.000 0.963 292 D HN 0.102 nan 8.370 nan 0.000 0.450 293 V N 1.485 121.420 119.914 0.036 0.000 2.295 293 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 293 V C 2.686 178.716 176.094 -0.107 0.000 1.049 293 V CA 2.050 64.291 62.300 -0.099 0.000 1.024 293 V CB -0.763 30.855 31.823 -0.341 0.000 0.648 293 V HN 0.256 nan 8.190 nan 0.000 0.447 294 S N 0.270 115.869 115.700 -0.169 0.000 2.343 294 S HA -0.205 4.264 4.470 -0.001 0.000 0.219 294 S C 1.959 176.619 174.600 0.099 0.000 1.033 294 S CA 1.630 59.770 58.200 -0.100 0.000 1.014 294 S CB -0.943 62.186 63.200 -0.118 0.000 0.915 294 S HN 0.388 nan 8.310 nan 0.000 0.435 295 F N 2.890 122.882 119.950 0.070 0.000 2.171 295 F HA 0.173 4.699 4.527 -0.001 0.000 0.300 295 F C 2.858 178.733 175.800 0.124 0.000 1.090 295 F CA 0.723 58.798 58.000 0.124 0.000 1.293 295 F CB -1.206 37.945 39.000 0.252 0.000 1.013 295 F HN 0.389 nan 8.300 nan 0.000 0.486 296 G N -1.440 107.557 108.800 0.328 0.000 2.422 296 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.218 296 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.218 296 G C 1.596 176.595 174.900 0.164 0.000 1.146 296 G CA 0.807 46.039 45.100 0.219 0.000 0.769 296 G HN 0.399 nan 8.290 nan 0.000 0.547 297 Y N 1.089 121.386 120.300 -0.005 0.000 2.207 297 Y HA -0.006 4.543 4.550 -0.002 0.000 0.287 297 Y C 2.019 177.885 175.900 -0.057 0.000 1.156 297 Y CA 1.043 59.107 58.100 -0.059 0.000 1.182 297 Y CB -0.088 38.300 38.460 -0.121 0.000 0.979 297 Y HN 0.120 nan 8.280 nan 0.000 0.521 298 L N -0.400 120.742 121.223 -0.134 0.000 2.685 298 L HA 0.278 4.617 4.340 -0.001 0.000 0.233 298 L C 1.423 178.230 176.870 -0.105 0.000 1.173 298 L CA 0.437 55.135 54.840 -0.236 0.000 0.961 298 L CB -0.577 41.340 42.059 -0.238 0.000 1.217 298 L HN 0.411 nan 8.230 nan 0.000 0.478 299 G N 0.951 109.735 108.800 -0.027 0.000 2.198 299 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.260 299 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.260 299 G C -0.026 174.924 174.900 0.083 0.000 1.025 299 G CA 0.185 45.298 45.100 0.022 0.000 0.769 299 G HN 0.295 nan 8.290 nan 0.000 0.507 300 L N -0.670 120.647 121.223 0.156 0.000 2.319 300 L HA 0.570 4.909 4.340 -0.001 0.000 0.267 300 L C 0.039 177.125 176.870 0.360 0.000 1.011 300 L CA -1.330 53.683 54.840 0.288 0.000 0.818 300 L CB 1.718 43.990 42.059 0.355 0.000 1.316 300 L HN 0.097 nan 8.230 nan 0.000 0.432 301 N N 1.476 120.372 118.700 0.327 0.000 2.469 301 N HA 0.082 4.821 4.740 -0.001 0.000 0.253 301 N C 0.708 176.293 175.510 0.125 0.000 0.970 301 N CA -0.627 52.498 53.050 0.125 0.000 0.940 301 N CB 0.910 39.368 38.487 -0.048 0.000 1.128 301 N HN 0.688 nan 8.380 nan 0.000 0.503 302 W N 4.421 125.681 121.300 -0.065 0.000 2.364 302 W HA -0.106 4.553 4.660 -0.001 0.000 0.281 302 W C 0.355 176.702 176.519 -0.287 0.000 1.219 302 W CA 0.322 57.309 57.345 -0.596 0.000 1.220 302 W CB -0.373 28.529 29.460 -0.930 0.000 1.127 302 W HN 0.431 nan 8.180 nan 0.000 0.556 303 K N 0.623 120.544 120.400 -0.798 0.000 2.362 303 K HA -0.126 4.193 4.320 -0.001 0.000 0.200 303 K C 1.201 177.574 176.600 -0.379 0.000 1.046 303 K CA 1.527 57.377 56.287 -0.728 0.000 0.952 303 K CB -0.218 31.743 32.500 -0.898 0.000 0.753 303 K HN 0.016 nan 8.250 nan 0.000 0.466 304 D N -0.559 119.612 120.400 -0.383 0.000 2.347 304 D HA -0.076 4.563 4.640 -0.001 0.000 0.215 304 D C 0.899 176.779 176.300 -0.701 0.000 0.976 304 D CA 1.094 54.756 54.000 -0.563 0.000 0.884 304 D CB 0.155 40.486 40.800 -0.782 0.000 0.915 304 D HN 0.348 nan 8.370 nan 0.000 0.526 305 Y N -0.678 119.587 120.300 -0.059 0.000 2.512 305 Y HA 0.198 4.748 4.550 -0.001 0.000 0.268 305 Y C 0.879 176.724 175.900 -0.092 0.000 1.102 305 Y CA -0.299 57.784 58.100 -0.028 0.000 1.261 305 Y CB 0.539 39.068 38.460 0.115 0.000 1.250 305 Y HN -0.310 nan 8.280 nan 0.000 0.506 306 V N 2.535 122.495 119.914 0.077 0.000 2.583 306 V HA 0.160 4.279 4.120 -0.001 0.000 0.287 306 V C -0.170 175.909 176.094 -0.026 0.000 1.051 306 V CA -0.442 61.885 62.300 0.045 0.000 1.010 306 V CB 1.138 33.107 31.823 0.243 0.000 0.988 306 V HN 0.194 nan 8.190 nan 0.000 0.478 307 E N 3.777 123.894 120.200 -0.139 0.000 2.293 307 E HA 0.489 4.838 4.350 -0.001 0.000 0.270 307 E C -1.350 175.286 176.600 0.060 0.000 0.879 307 E CA -0.912 55.439 56.400 -0.080 0.000 0.756 307 E CB 2.420 31.986 29.700 -0.223 0.000 1.208 307 E HN 0.381 nan 8.360 nan 0.000 0.428 308 I N 2.240 122.888 120.570 0.130 0.000 2.325 308 I HA 0.178 4.347 4.170 -0.001 0.000 0.291 308 I C -0.159 176.041 176.117 0.138 0.000 1.019 308 I CA -0.305 61.087 61.300 0.153 0.000 1.302 308 I CB 0.644 38.746 38.000 0.170 0.000 1.401 308 I HN 0.463 nan 8.210 nan 0.000 0.485 309 D N 5.867 126.346 120.400 0.132 0.000 2.414 309 D HA 0.174 4.814 4.640 -0.001 0.000 0.232 309 D C 1.044 177.122 176.300 -0.371 0.000 1.070 309 D CA -0.451 53.557 54.000 0.014 0.000 0.839 309 D CB 1.336 42.253 40.800 0.195 0.000 1.079 309 D HN 0.582 nan 8.370 nan 0.000 0.521 310 Q N 3.078 122.569 119.800 -0.514 0.000 2.368 310 Q HA -0.142 4.197 4.340 -0.001 0.000 0.210 310 Q C 1.005 176.612 176.000 -0.656 0.000 0.982 310 Q CA 1.069 56.316 55.803 -0.927 0.000 0.884 310 Q CB 0.018 28.576 28.738 -0.299 0.000 0.933 310 Q HN 0.358 nan 8.270 nan 0.000 0.460 311 R N -0.455 119.739 120.500 -0.510 0.000 2.237 311 R HA -0.067 4.272 4.340 -0.001 0.000 0.219 311 R C 0.757 176.745 176.300 -0.521 0.000 1.080 311 R CA 1.146 56.954 56.100 -0.485 0.000 0.995 311 R CB -0.032 29.932 30.300 -0.560 0.000 0.875 311 R HN 0.465 nan 8.270 nan 0.000 0.462 312 Y N -0.936 119.223 120.300 -0.234 0.000 2.466 312 Y HA 0.088 4.638 4.550 -0.001 0.000 0.272 312 Y C 0.185 176.106 175.900 0.035 0.000 1.169 312 Y CA -0.711 57.333 58.100 -0.094 0.000 1.285 312 Y CB 0.299 38.723 38.460 -0.060 0.000 1.078 312 Y HN -0.166 nan 8.280 nan 0.000 0.523 313 F N 0.678 120.676 119.950 0.080 0.000 2.410 313 F HA 0.367 4.894 4.527 -0.001 0.000 0.334 313 F C 0.596 176.378 175.800 -0.029 0.000 1.134 313 F CA -1.288 56.734 58.000 0.038 0.000 1.227 313 F CB 0.431 39.436 39.000 0.007 0.000 1.194 313 F HN -0.175 nan 8.300 nan 0.000 0.571 314 R N 2.200 122.787 120.500 0.145 0.000 2.536 314 R HA 0.379 4.718 4.340 -0.001 0.000 0.279 314 R C -1.546 174.622 176.300 -0.221 0.000 1.001 314 R CA -1.464 54.579 56.100 -0.095 0.000 1.027 314 R CB 0.124 30.421 30.300 -0.005 0.000 1.096 314 R HN 0.255 nan 8.270 nan 0.000 0.502 315 P HA -0.082 nan 4.420 nan 0.000 0.216 315 P C -0.804 176.393 177.300 -0.171 0.000 1.150 315 P CA 1.225 64.094 63.100 -0.385 0.000 0.843 315 P CB 0.417 31.745 31.700 -0.621 0.000 0.787 316 A N -0.660 122.094 122.820 -0.110 0.000 2.414 316 A HA 0.474 4.793 4.320 -0.001 0.000 0.286 316 A C -0.721 176.935 177.584 0.121 0.000 1.073 316 A CA -0.410 51.672 52.037 0.076 0.000 0.727 316 A CB 0.960 20.081 19.000 0.201 0.000 1.215 316 A HN -0.122 nan 8.150 nan 0.000 0.430 317 E N 1.320 121.559 120.200 0.065 0.000 2.318 317 E HA 0.570 4.919 4.350 -0.001 0.000 0.265 317 E C -1.023 175.623 176.600 0.076 0.000 1.069 317 E CA -0.229 56.213 56.400 0.071 0.000 0.893 317 E CB 1.467 31.178 29.700 0.018 0.000 1.076 317 E HN 0.376 nan 8.360 nan 0.000 0.414 318 V N 4.771 124.730 119.914 0.076 0.000 2.313 318 V HA 0.139 4.258 4.120 -0.001 0.000 0.278 318 V C -0.027 176.086 176.094 0.032 0.000 1.017 318 V CA -0.488 61.848 62.300 0.060 0.000 0.823 318 V CB 1.257 33.119 31.823 0.065 0.000 1.010 318 V HN 0.715 nan 8.190 nan 0.000 0.443 319 D N 2.567 122.977 120.400 0.017 0.000 2.149 319 D HA -0.009 4.630 4.640 -0.001 0.000 0.201 319 D C 0.792 177.084 176.300 -0.013 0.000 0.972 319 D CA 1.293 55.292 54.000 -0.000 0.000 0.835 319 D CB 0.234 41.029 40.800 -0.008 0.000 0.966 319 D HN 0.490 nan 8.370 nan 0.000 0.476 320 N N -0.045 118.649 118.700 -0.010 0.000 2.542 320 N HA 0.207 4.946 4.740 -0.001 0.000 0.288 320 N C -1.845 173.667 175.510 0.004 0.000 1.115 320 N CA -0.242 52.793 53.050 -0.026 0.000 0.924 320 N CB 1.084 39.552 38.487 -0.031 0.000 1.526 320 N HN -0.120 nan 8.380 nan 0.000 0.515 321 L N 2.293 123.520 121.223 0.006 0.000 2.333 321 L HA 0.549 4.888 4.340 -0.001 0.000 0.280 321 L C -0.271 176.677 176.870 0.130 0.000 1.004 321 L CA -0.511 54.412 54.840 0.138 0.000 0.820 321 L CB 2.136 44.292 42.059 0.162 0.000 1.247 321 L HN 0.463 nan 8.230 nan 0.000 0.416 322 Q N 2.218 122.093 119.800 0.126 0.000 2.296 322 Q HA 0.480 4.820 4.340 -0.001 0.000 0.254 322 Q C -0.803 174.984 176.000 -0.354 0.000 0.936 322 Q CA -0.489 55.244 55.803 -0.117 0.000 0.834 322 Q CB 2.205 30.864 28.738 -0.132 0.000 1.340 322 Q HN 0.780 nan 8.270 nan 0.000 0.428 323 G N 1.702 109.939 108.800 -0.940 0.000 2.507 323 G HA2 0.274 4.233 3.960 -0.001 0.000 0.271 323 G HA3 0.274 4.233 3.960 -0.001 0.000 0.271 323 G C -0.900 173.716 174.900 -0.472 0.000 1.189 323 G CA -0.164 44.244 45.100 -1.153 0.000 0.859 323 G HN 0.619 nan 8.290 nan 0.000 0.542 324 D N 0.369 120.590 120.400 -0.298 0.000 2.461 324 D HA 0.443 5.082 4.640 -0.001 0.000 0.240 324 D C 0.481 176.742 176.300 -0.065 0.000 1.094 324 D CA -0.637 53.280 54.000 -0.137 0.000 0.868 324 D CB 1.048 41.791 40.800 -0.094 0.000 1.062 324 D HN 0.335 nan 8.370 nan 0.000 0.530 325 A N 2.937 125.740 122.820 -0.029 0.000 2.684 325 A HA 0.221 4.540 4.320 -0.001 0.000 0.288 325 A C 1.719 179.363 177.584 0.100 0.000 1.337 325 A CA -0.271 51.802 52.037 0.061 0.000 0.946 325 A CB -0.057 19.017 19.000 0.122 0.000 1.093 325 A HN 0.450 nan 8.150 nan 0.000 0.543 326 S N 0.391 116.129 115.700 0.063 0.000 2.370 326 S HA -0.192 4.277 4.470 -0.001 0.000 0.226 326 S C 2.019 176.680 174.600 0.100 0.000 1.033 326 S CA 1.801 60.040 58.200 0.066 0.000 1.011 326 S CB -0.136 63.086 63.200 0.037 0.000 0.852 326 S HN 0.770 nan 8.310 nan 0.000 0.457 327 K N 1.341 121.812 120.400 0.118 0.000 2.026 327 K HA -0.074 4.245 4.320 -0.001 0.000 0.208 327 K C 2.263 179.011 176.600 0.247 0.000 1.048 327 K CA 1.207 57.592 56.287 0.163 0.000 0.929 327 K CB -0.366 32.222 32.500 0.147 0.000 0.713 327 K HN 0.298 nan 8.250 nan 0.000 0.439 328 A N 1.217 124.191 122.820 0.257 0.000 1.902 328 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 328 A C 1.924 179.633 177.584 0.209 0.000 1.181 328 A CA 1.781 53.946 52.037 0.213 0.000 0.623 328 A CB -0.358 18.734 19.000 0.152 0.000 0.818 328 A HN 0.213 nan 8.150 nan 0.000 0.443 329 K N -0.084 120.438 120.400 0.203 0.000 2.026 329 K HA 0.003 4.322 4.320 -0.001 0.000 0.208 329 K C 2.378 179.046 176.600 0.112 0.000 1.048 329 K CA 1.939 58.316 56.287 0.149 0.000 0.929 329 K CB -0.744 31.814 32.500 0.098 0.000 0.713 329 K HN 0.596 nan 8.250 nan 0.000 0.439 330 E N 0.371 120.636 120.200 0.109 0.000 2.047 330 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 330 E C 2.177 178.838 176.600 0.102 0.000 0.987 330 E CA 1.830 58.285 56.400 0.092 0.000 0.799 330 E CB -0.885 28.865 29.700 0.083 0.000 0.752 330 E HN 0.072 nan 8.360 nan 0.000 0.449 331 V N 0.352 120.349 119.914 0.139 0.000 2.379 331 V HA -0.024 4.095 4.120 -0.001 0.000 0.243 331 V C 2.666 178.815 176.094 0.093 0.000 1.035 331 V CA 1.453 63.842 62.300 0.148 0.000 1.035 331 V CB -0.250 31.741 31.823 0.281 0.000 0.673 331 V HN 0.506 nan 8.190 nan 0.000 0.457 332 L N 0.325 121.581 121.223 0.055 0.000 2.375 332 L HA 0.332 4.672 4.340 -0.001 0.000 0.215 332 L C 1.804 178.730 176.870 0.094 0.000 1.108 332 L CA 0.929 55.774 54.840 0.008 0.000 0.830 332 L CB -0.578 41.422 42.059 -0.099 0.000 0.959 332 L HN 0.563 nan 8.230 nan 0.000 0.457 333 G N -0.236 108.634 108.800 0.116 0.000 2.147 333 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.244 333 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.244 333 G C -0.234 174.746 174.900 0.132 0.000 1.005 333 G CA 0.031 45.194 45.100 0.105 0.000 0.713 333 G HN 0.398 nan 8.290 nan 0.000 0.515 334 W N 0.863 122.152 121.300 -0.019 0.000 2.365 334 W HA 0.631 5.290 4.660 -0.002 0.000 0.316 334 W C 0.117 176.618 176.519 -0.031 0.000 1.164 334 W CA 0.360 57.685 57.345 -0.032 0.000 1.204 334 W CB 0.724 30.135 29.460 -0.082 0.000 1.213 334 W HN 0.716 nan 8.180 nan 0.000 0.539 335 K N 6.684 126.446 120.400 -1.064 0.000 2.523 335 K HA 0.501 4.821 4.320 -0.001 0.000 0.257 335 K C -3.058 172.672 176.600 -1.450 0.000 0.932 335 K CA -1.532 54.129 56.287 -1.043 0.000 0.812 335 K CB 1.085 33.326 32.500 -0.432 0.000 1.326 335 K HN 0.485 nan 8.250 nan 0.000 0.433 336 P HA 0.177 nan 4.420 nan 0.000 0.271 336 P C -0.054 177.095 177.300 -0.252 0.000 1.216 336 P CA 0.079 62.843 63.100 -0.560 0.000 0.776 336 P CB 1.672 33.313 31.700 -0.099 0.000 0.881 337 Q N 0.592 120.338 119.800 -0.090 0.000 2.394 337 Q HA 0.118 4.458 4.340 -0.001 0.000 0.218 337 Q C 0.898 176.902 176.000 0.006 0.000 0.907 337 Q CA 0.333 56.110 55.803 -0.043 0.000 0.919 337 Q CB 0.179 28.909 28.738 -0.012 0.000 1.051 337 Q HN 0.441 nan 8.270 nan 0.000 0.538 338 V N 1.704 121.661 119.914 0.072 0.000 2.364 338 V HA 0.648 4.768 4.120 -0.001 0.000 0.272 338 V C 0.782 176.929 176.094 0.087 0.000 1.036 338 V CA -0.307 62.014 62.300 0.035 0.000 0.880 338 V CB 0.711 32.528 31.823 -0.010 0.000 0.991 338 V HN 0.405 nan 8.190 nan 0.000 0.460 339 G N 2.197 111.026 108.800 0.047 0.000 2.580 339 G HA2 0.309 4.269 3.960 -0.001 0.000 0.278 339 G HA3 0.309 4.269 3.960 -0.001 0.000 0.278 339 G C 0.424 175.407 174.900 0.139 0.000 1.212 339 G CA -0.347 44.820 45.100 0.112 0.000 0.939 339 G HN 0.645 nan 8.290 nan 0.000 0.513 340 F N -0.249 119.738 119.950 0.062 0.000 2.025 340 F HA -0.160 4.366 4.527 -0.001 0.000 0.297 340 F C 2.692 178.411 175.800 -0.135 0.000 1.132 340 F CA 2.417 60.428 58.000 0.018 0.000 1.191 340 F CB 0.135 39.128 39.000 -0.012 0.000 0.963 340 F HN 0.575 nan 8.300 nan 0.000 0.481 341 E N -0.286 119.700 120.200 -0.356 0.000 2.153 341 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 341 E C 2.270 178.584 176.600 -0.476 0.000 0.988 341 E CA 1.304 57.370 56.400 -0.556 0.000 0.811 341 E CB -0.173 29.346 29.700 -0.302 0.000 0.746 341 E HN 0.220 nan 8.360 nan 0.000 0.466 342 K N 1.030 121.250 120.400 -0.301 0.000 2.057 342 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 342 K C 2.145 178.547 176.600 -0.330 0.000 1.049 342 K CA 0.985 57.102 56.287 -0.282 0.000 0.931 342 K CB -0.669 31.721 32.500 -0.183 0.000 0.714 342 K HN 0.173 nan 8.250 nan 0.000 0.440 343 L N 0.656 121.705 121.223 -0.289 0.000 2.017 343 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 343 L C 2.368 179.030 176.870 -0.346 0.000 1.073 343 L CA 1.847 56.534 54.840 -0.255 0.000 0.745 343 L CB -0.631 41.382 42.059 -0.076 0.000 0.894 343 L HN 0.155 nan 8.230 nan 0.000 0.432 344 V N -0.056 119.511 119.914 -0.578 0.000 2.287 344 V HA -0.348 3.771 4.120 -0.001 0.000 0.248 344 V C 2.595 178.345 176.094 -0.573 0.000 1.053 344 V CA 2.376 64.218 62.300 -0.764 0.000 1.027 344 V CB -0.785 30.299 31.823 -1.233 0.000 0.646 344 V HN 0.473 nan 8.190 nan 0.000 0.447 345 K N -0.551 119.473 120.400 -0.627 0.000 2.148 345 K HA -0.134 4.185 4.320 -0.001 0.000 0.204 345 K C 2.182 178.565 176.600 -0.361 0.000 1.050 345 K CA 1.597 57.475 56.287 -0.682 0.000 0.942 345 K CB -0.258 31.664 32.500 -0.964 0.000 0.724 345 K HN 0.449 nan 8.250 nan 0.000 0.446 346 M N 0.513 119.929 119.600 -0.308 0.000 2.086 346 M HA -0.203 4.276 4.480 -0.001 0.000 0.261 346 M C 2.006 178.223 176.300 -0.138 0.000 1.067 346 M CA 1.712 56.883 55.300 -0.215 0.000 1.116 346 M CB -0.015 32.417 32.600 -0.279 0.000 1.348 346 M HN 0.153 nan 8.290 nan 0.000 0.407 347 M N -0.542 118.976 119.600 -0.137 0.000 2.132 347 M HA -0.175 4.305 4.480 -0.001 0.000 0.263 347 M C 2.026 178.295 176.300 -0.051 0.000 1.065 347 M CA 1.246 56.511 55.300 -0.059 0.000 1.122 347 M CB -0.425 32.167 32.600 -0.014 0.000 1.365 347 M HN 0.201 nan 8.290 nan 0.000 0.411 348 V N 0.547 120.411 119.914 -0.083 0.000 2.295 348 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 348 V C 1.820 177.917 176.094 0.005 0.000 1.049 348 V CA 1.893 64.174 62.300 -0.032 0.000 1.024 348 V CB -0.765 31.075 31.823 0.027 0.000 0.648 348 V HN 0.403 nan 8.190 nan 0.000 0.447 349 D N -0.204 120.216 120.400 0.033 0.000 2.104 349 D HA -0.163 4.476 4.640 -0.001 0.000 0.194 349 D C 2.276 178.568 176.300 -0.014 0.000 0.994 349 D CA 1.268 55.284 54.000 0.027 0.000 0.830 349 D CB -0.222 40.592 40.800 0.023 0.000 0.959 349 D HN 0.456 nan 8.370 nan 0.000 0.452 350 E N 0.647 120.833 120.200 -0.022 0.000 2.077 350 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 350 E C 1.548 178.135 176.600 -0.022 0.000 0.989 350 E CA 0.807 57.195 56.400 -0.020 0.000 0.800 350 E CB -0.153 29.541 29.700 -0.011 0.000 0.746 350 E HN 0.307 nan 8.360 nan 0.000 0.452 351 D N 0.426 120.812 120.400 -0.023 0.000 2.269 351 D HA -0.080 4.559 4.640 -0.001 0.000 0.208 351 D C 1.918 178.191 176.300 -0.045 0.000 0.963 351 D CA 0.180 54.163 54.000 -0.028 0.000 0.864 351 D CB 0.010 40.795 40.800 -0.025 0.000 0.936 351 D HN 0.067 nan 8.370 nan 0.000 0.505 352 L N 1.012 122.203 121.223 -0.052 0.000 2.072 352 L HA -0.075 4.264 4.340 -0.001 0.000 0.205 352 L C 2.025 178.862 176.870 -0.054 0.000 1.079 352 L CA 1.651 56.451 54.840 -0.067 0.000 0.752 352 L CB -0.451 41.561 42.059 -0.078 0.000 0.906 352 L HN -0.211 nan 8.230 nan 0.000 0.436 353 E N -0.130 120.044 120.200 -0.043 0.000 2.077 353 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 353 E C 2.103 178.682 176.600 -0.035 0.000 0.989 353 E CA 1.754 58.131 56.400 -0.038 0.000 0.800 353 E CB -0.511 29.169 29.700 -0.034 0.000 0.746 353 E HN 0.560 nan 8.360 nan 0.000 0.452 354 L N -0.124 121.080 121.223 -0.032 0.000 2.046 354 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 354 L C 2.522 179.375 176.870 -0.029 0.000 1.077 354 L CA 1.223 56.046 54.840 -0.028 0.000 0.747 354 L CB -0.710 41.337 42.059 -0.021 0.000 0.896 354 L HN 0.244 nan 8.230 nan 0.000 0.432 355 A N -0.035 122.765 122.820 -0.034 0.000 1.930 355 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 355 A C 2.308 179.873 177.584 -0.032 0.000 1.175 355 A CA 1.436 53.452 52.037 -0.035 0.000 0.627 355 A CB -0.286 18.684 19.000 -0.050 0.000 0.815 355 A HN 0.310 nan 8.150 nan 0.000 0.443 356 K N -0.534 119.844 120.400 -0.037 0.000 2.097 356 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 356 K C 2.259 178.844 176.600 -0.025 0.000 1.050 356 K CA 1.348 57.616 56.287 -0.032 0.000 0.938 356 K CB -0.158 32.320 32.500 -0.037 0.000 0.718 356 K HN 0.425 nan 8.250 nan 0.000 0.442 357 R N 0.894 121.378 120.500 -0.028 0.000 2.092 357 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 357 R C 2.100 178.387 176.300 -0.022 0.000 1.119 357 R CA 1.224 57.307 56.100 -0.029 0.000 0.970 357 R CB -0.114 30.164 30.300 -0.037 0.000 0.864 357 R HN 0.291 nan 8.270 nan 0.000 0.440 358 E N 0.418 120.608 120.200 -0.017 0.000 2.110 358 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 358 E C 2.047 178.651 176.600 0.007 0.000 0.988 358 E CA 1.093 57.490 56.400 -0.006 0.000 0.804 358 E CB 0.048 29.745 29.700 -0.005 0.000 0.745 358 E HN 0.036 nan 8.360 nan 0.000 0.458 359 K N 0.588 120.989 120.400 0.001 0.000 2.097 359 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 359 K C 2.048 178.659 176.600 0.019 0.000 1.049 359 K CA 1.014 57.305 56.287 0.007 0.000 0.933 359 K CB -0.627 31.871 32.500 -0.004 0.000 0.717 359 K HN 0.065 nan 8.250 nan 0.000 0.442 360 V N 1.337 121.261 119.914 0.017 0.000 2.270 360 V HA -0.154 3.965 4.120 -0.001 0.000 0.245 360 V C 2.453 178.592 176.094 0.076 0.000 1.043 360 V CA 2.149 64.469 62.300 0.033 0.000 1.014 360 V CB -0.487 31.345 31.823 0.016 0.000 0.645 360 V HN 0.380 nan 8.190 nan 0.000 0.447 361 L N -0.293 120.971 121.223 0.068 0.000 1.989 361 L HA -0.172 4.168 4.340 -0.001 0.000 0.211 361 L C 2.511 179.484 176.870 0.171 0.000 1.071 361 L CA 1.372 56.297 54.840 0.142 0.000 0.749 361 L CB -0.904 41.180 42.059 0.041 0.000 0.890 361 L HN 0.184 nan 8.230 nan 0.000 0.431 362 V N -0.094 119.875 119.914 0.091 0.000 2.469 362 V HA -0.304 3.815 4.120 -0.001 0.000 0.251 362 V C 2.059 178.186 176.094 0.054 0.000 1.064 362 V CA 1.940 64.280 62.300 0.067 0.000 1.066 362 V CB -0.570 31.277 31.823 0.041 0.000 0.667 362 V HN 0.437 nan 8.190 nan 0.000 0.461 363 D N 0.402 120.835 120.400 0.054 0.000 2.120 363 D HA 0.008 4.647 4.640 -0.001 0.000 0.202 363 D C 2.103 178.423 176.300 0.034 0.000 0.972 363 D CA 1.441 55.463 54.000 0.036 0.000 0.837 363 D CB -0.400 40.419 40.800 0.031 0.000 0.989 363 D HN 0.411 nan 8.370 nan 0.000 0.469 364 A N -0.245 122.624 122.820 0.080 0.000 2.259 364 A HA 0.293 4.612 4.320 -0.001 0.000 0.212 364 A C 1.722 179.248 177.584 -0.096 0.000 1.178 364 A CA 1.421 53.497 52.037 0.066 0.000 0.734 364 A CB -0.642 18.508 19.000 0.250 0.000 0.774 364 A HN 0.319 nan 8.150 nan 0.000 0.481 365 G N -3.125 105.631 108.800 -0.073 0.000 2.157 365 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.239 365 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.239 365 G C 0.082 174.854 174.900 -0.212 0.000 0.982 365 G CA 0.351 45.356 45.100 -0.158 0.000 0.650 365 G HN 0.439 nan 8.290 nan 0.000 0.527 366 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 366 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 366 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 366 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 366 Y HN 0.000 nan 8.280 nan 0.000 0.758