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 2bv9_1_A DATA FIRST_RESID 7 DATA SEQUENCE SGLKIGAWVG TQPSESAIKS FQELQGRKLD IVHQFINWST DFSWVRPYAD DATA SEQUENCE AVYNNGSILM ITWEPWEYNT VDIKNGKADA YITRMAQDMK AYGKEIWLRP DATA SEQUENCE LHEANGDWYP WAIGYSSRVN TNETYIAAFR HIVDIFRANG ATNVKWVFNV DATA SEQUENCE NCDNVGNGTS YLGHYPGDNY VDYTSIDGYN WGTTQSWGSQ WQSFDQVFSR DATA SEQUENCE AYQALASINK PIIIAEFASA EIGGNKARWI TEAYNSIRTS YNKVIAAVWF DATA SEQUENCE HENKETDWRI NSSPEALAAY REAIGALEHH HHHH 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.727 174.600 0.211 0.000 1.055 7 S CA 0.000 58.276 58.200 0.127 0.000 1.107 7 S CB 0.000 63.266 63.200 0.111 0.000 0.593 8 G N 0.685 109.574 108.800 0.148 0.000 2.921 8 G HA2 0.269 4.236 3.960 0.012 0.000 0.213 8 G HA3 0.269 4.236 3.960 0.012 0.000 0.213 8 G C 0.266 175.222 174.900 0.092 0.000 1.143 8 G CA -0.079 45.086 45.100 0.108 0.000 0.764 8 G HN 0.526 nan 8.290 nan 0.000 0.542 9 L N 1.967 123.266 121.223 0.126 0.000 2.534 9 L HA 0.279 4.626 4.340 0.012 0.000 0.271 9 L C 0.202 177.146 176.870 0.124 0.000 1.178 9 L CA -0.072 54.841 54.840 0.120 0.000 0.907 9 L CB 0.225 42.359 42.059 0.125 0.000 1.164 9 L HN -0.037 nan 8.230 nan 0.000 0.482 10 K N 5.972 126.434 120.400 0.104 0.000 2.174 10 K HA 0.458 4.786 4.320 0.012 0.000 0.275 10 K C -0.770 175.915 176.600 0.142 0.000 1.015 10 K CA -0.701 55.637 56.287 0.085 0.000 0.933 10 K CB 1.258 33.790 32.500 0.054 0.000 1.025 10 K HN 0.450 nan 8.250 nan 0.000 0.463 11 I N 1.935 122.592 120.570 0.145 0.000 2.404 11 I HA 0.397 4.574 4.170 0.012 0.000 0.293 11 I C 0.568 176.798 176.117 0.189 0.000 0.992 11 I CA -0.237 61.198 61.300 0.225 0.000 1.149 11 I CB 1.155 39.285 38.000 0.217 0.000 1.315 11 I HN 0.778 nan 8.210 nan 0.000 0.446 12 G N 3.680 112.633 108.800 0.255 0.000 2.798 12 G HA2 0.895 4.862 3.960 0.012 0.000 0.286 12 G HA3 0.895 4.862 3.960 0.012 0.000 0.286 12 G C -1.786 173.259 174.900 0.241 0.000 1.389 12 G CA -0.664 44.544 45.100 0.179 0.000 0.894 12 G HN 0.807 nan 8.290 nan 0.000 0.488 13 A N -0.685 122.201 122.820 0.110 0.000 2.594 13 A HA 0.568 4.895 4.320 0.012 0.000 0.296 13 A C -1.456 176.192 177.584 0.107 0.000 1.061 13 A CA -0.574 51.492 52.037 0.048 0.000 0.689 13 A CB 1.056 19.741 19.000 -0.525 0.000 1.280 13 A HN 1.179 nan 8.150 nan 0.000 0.406 14 W N 4.365 125.724 121.300 0.098 0.000 2.419 14 W HA 0.396 5.064 4.660 0.013 0.000 0.312 14 W C 0.214 176.619 176.519 -0.191 0.000 1.323 14 W CA 0.393 57.745 57.345 0.012 0.000 1.293 14 W CB 1.385 30.939 29.460 0.157 0.000 1.324 14 W HN 0.873 nan 8.180 nan 0.000 0.512 15 V N 4.433 123.824 119.914 -0.871 0.000 3.577 15 V HA 0.317 4.444 4.120 0.012 0.000 0.294 15 V C 1.106 176.816 176.094 -0.640 0.000 1.317 15 V CA 1.030 62.855 62.300 -0.793 0.000 1.169 15 V CB -0.321 31.143 31.823 -0.599 0.000 1.011 15 V HN 1.107 nan 8.190 nan 0.000 0.426 16 G N -0.803 107.235 108.800 -1.270 0.000 2.213 16 G HA2 -0.207 3.761 3.960 0.012 0.000 0.236 16 G HA3 -0.207 3.761 3.960 0.012 0.000 0.236 16 G C 0.264 174.857 174.900 -0.511 0.000 0.991 16 G CA 0.463 45.192 45.100 -0.619 0.000 0.629 16 G HN 1.193 nan 8.290 nan 0.000 0.517 17 T N -0.517 113.488 114.554 -0.915 0.000 2.739 17 T HA 0.508 4.865 4.350 0.012 0.000 0.303 17 T C -1.027 173.298 174.700 -0.624 0.000 1.389 17 T CA -0.126 61.707 62.100 -0.446 0.000 1.001 17 T CB 1.335 70.101 68.868 -0.170 0.000 1.436 17 T HN 0.223 nan 8.240 nan 0.000 0.500 18 Q N 2.376 122.074 119.800 -0.171 0.000 2.349 18 Q HA 0.183 4.531 4.340 0.012 0.000 0.287 18 Q C -2.098 173.757 176.000 -0.242 0.000 1.044 18 Q CA -1.262 54.399 55.803 -0.236 0.000 0.918 18 Q CB 0.288 28.792 28.738 -0.390 0.000 1.242 18 Q HN 0.414 nan 8.270 nan 0.000 0.405 19 P HA 0.009 nan 4.420 nan 0.000 0.231 19 P C -0.297 177.084 177.300 0.134 0.000 1.811 19 P CA -0.065 62.986 63.100 -0.082 0.000 1.051 19 P CB -0.157 31.489 31.700 -0.090 0.000 1.951 20 S N 0.312 116.112 115.700 0.167 0.000 2.596 20 S HA 0.015 4.492 4.470 0.012 0.000 0.260 20 S C 1.452 176.061 174.600 0.016 0.000 1.336 20 S CA -0.375 57.889 58.200 0.108 0.000 0.993 20 S CB 1.114 64.356 63.200 0.070 0.000 0.923 20 S HN 0.383 nan 8.310 nan 0.000 0.567 21 E N 0.976 121.165 120.200 -0.018 0.000 2.070 21 E HA -0.236 4.121 4.350 0.012 0.000 0.197 21 E C 2.045 178.633 176.600 -0.019 0.000 1.004 21 E CA 1.829 58.214 56.400 -0.025 0.000 0.805 21 E CB -0.429 29.250 29.700 -0.034 0.000 0.744 21 E HN 0.863 nan 8.360 nan 0.000 0.451 22 S N 0.400 116.090 115.700 -0.016 0.000 2.368 22 S HA -0.082 4.396 4.470 0.012 0.000 0.225 22 S C 2.215 176.808 174.600 -0.011 0.000 1.030 22 S CA 0.986 59.178 58.200 -0.013 0.000 0.999 22 S CB -0.315 62.879 63.200 -0.010 0.000 0.844 22 S HN 0.409 nan 8.310 nan 0.000 0.459 23 A N 1.792 124.602 122.820 -0.017 0.000 1.930 23 A HA 0.177 4.504 4.320 0.012 0.000 0.217 23 A C 2.201 179.769 177.584 -0.026 0.000 1.175 23 A CA 1.166 53.183 52.037 -0.034 0.000 0.627 23 A CB -0.751 18.204 19.000 -0.075 0.000 0.815 23 A HN 0.559 nan 8.150 nan 0.000 0.443 24 I N -0.475 120.078 120.570 -0.030 0.000 2.179 24 I HA -0.276 3.901 4.170 0.012 0.000 0.242 24 I C 2.486 178.615 176.117 0.021 0.000 1.088 24 I CA 1.606 62.897 61.300 -0.015 0.000 1.357 24 I CB -0.283 37.695 38.000 -0.037 0.000 1.051 24 I HN 0.268 nan 8.210 nan 0.000 0.409 25 K N 0.252 120.653 120.400 0.001 0.000 2.032 25 K HA -0.158 4.169 4.320 0.012 0.000 0.209 25 K C 2.382 178.979 176.600 -0.005 0.000 1.048 25 K CA 1.643 57.927 56.287 -0.004 0.000 0.927 25 K CB -0.256 32.238 32.500 -0.011 0.000 0.712 25 K HN 0.112 nan 8.250 nan 0.000 0.441 26 S N 0.438 116.139 115.700 0.001 0.000 2.365 26 S HA -0.169 4.309 4.470 0.012 0.000 0.225 26 S C 1.622 176.206 174.600 -0.027 0.000 1.039 26 S CA 1.307 59.502 58.200 -0.009 0.000 1.033 26 S CB -0.275 62.931 63.200 0.009 0.000 0.887 26 S HN 0.295 nan 8.310 nan 0.000 0.447 27 F N 1.975 121.845 119.950 -0.133 0.000 2.206 27 F HA -0.046 4.488 4.527 0.013 0.000 0.298 27 F C 2.356 178.065 175.800 -0.151 0.000 1.090 27 F CA 1.287 59.169 58.000 -0.197 0.000 1.323 27 F CB -0.367 38.488 39.000 -0.241 0.000 1.028 27 F HN 0.209 nan 8.300 nan 0.000 0.492 28 Q N 0.010 119.798 119.800 -0.019 0.000 2.124 28 Q HA -0.228 4.119 4.340 0.012 0.000 0.202 28 Q C 2.000 177.920 176.000 -0.134 0.000 0.977 28 Q CA 1.987 57.751 55.803 -0.066 0.000 0.850 28 Q CB -0.286 28.452 28.738 -0.000 0.000 0.901 28 Q HN 0.551 nan 8.270 nan 0.000 0.429 29 E N 0.409 120.536 120.200 -0.121 0.000 2.072 29 E HA -0.185 4.172 4.350 0.012 0.000 0.191 29 E C 1.876 178.372 176.600 -0.172 0.000 0.985 29 E CA 0.687 57.018 56.400 -0.114 0.000 0.801 29 E CB -0.027 29.625 29.700 -0.080 0.000 0.750 29 E HN 0.146 nan 8.360 nan 0.000 0.452 30 L N 1.460 122.522 121.223 -0.269 0.000 1.994 30 L HA -0.236 4.112 4.340 0.012 0.000 0.208 30 L C 2.386 179.041 176.870 -0.359 0.000 1.071 30 L CA 2.063 56.704 54.840 -0.332 0.000 0.745 30 L CB -0.449 41.329 42.059 -0.469 0.000 0.892 30 L HN 0.117 nan 8.230 nan 0.000 0.431 31 Q N -0.969 118.532 119.800 -0.499 0.000 2.389 31 Q HA 0.155 4.502 4.340 0.012 0.000 0.204 31 Q C 1.245 177.149 176.000 -0.160 0.000 0.944 31 Q CA 0.728 56.334 55.803 -0.329 0.000 0.908 31 Q CB -0.205 28.306 28.738 -0.379 0.000 1.002 31 Q HN 0.449 nan 8.270 nan 0.000 0.493 32 G N 1.107 109.817 108.800 -0.151 0.000 2.225 32 G HA2 -0.324 3.644 3.960 0.012 0.000 0.264 32 G HA3 -0.324 3.644 3.960 0.012 0.000 0.264 32 G C -0.316 174.551 174.900 -0.054 0.000 1.060 32 G CA 0.437 45.483 45.100 -0.090 0.000 0.833 32 G HN 0.470 nan 8.290 nan 0.000 0.498 33 R N -0.837 119.640 120.500 -0.038 0.000 2.634 33 R HA 0.429 4.776 4.340 0.012 0.000 0.263 33 R C -0.407 175.909 176.300 0.027 0.000 1.060 33 R CA -0.918 55.189 56.100 0.010 0.000 0.898 33 R CB 0.977 31.287 30.300 0.016 0.000 1.253 33 R HN 0.151 nan 8.270 nan 0.000 0.461 34 K N 3.731 124.156 120.400 0.042 0.000 2.401 34 K HA 0.157 4.484 4.320 0.012 0.000 0.278 34 K C -0.415 176.206 176.600 0.034 0.000 1.018 34 K CA -0.166 56.134 56.287 0.022 0.000 0.981 34 K CB 0.525 33.025 32.500 -0.000 0.000 0.933 34 K HN 0.467 nan 8.250 nan 0.000 0.477 35 L N 4.414 125.656 121.223 0.030 0.000 2.416 35 L HA -0.023 4.325 4.340 0.012 0.000 0.272 35 L C 1.166 178.005 176.870 -0.051 0.000 1.161 35 L CA -0.168 54.690 54.840 0.030 0.000 0.845 35 L CB 0.677 42.749 42.059 0.022 0.000 1.119 35 L HN 0.781 nan 8.230 nan 0.000 0.464 36 D N 2.978 123.353 120.400 -0.043 0.000 2.213 36 D HA 0.146 4.793 4.640 0.012 0.000 0.205 36 D C 0.382 176.557 176.300 -0.209 0.000 0.961 36 D CA 1.287 55.216 54.000 -0.118 0.000 0.853 36 D CB 0.635 41.387 40.800 -0.081 0.000 0.967 36 D HN 0.299 nan 8.370 nan 0.000 0.496 37 I N 0.794 121.263 120.570 -0.168 0.000 2.582 37 I HA 0.205 4.383 4.170 0.012 0.000 0.292 37 I C -0.894 175.141 176.117 -0.137 0.000 1.066 37 I CA -0.805 60.349 61.300 -0.244 0.000 1.053 37 I CB 3.141 40.996 38.000 -0.242 0.000 1.241 37 I HN -0.392 nan 8.210 nan 0.000 0.421 38 V N 4.662 124.481 119.914 -0.159 0.000 2.540 38 V HA 0.348 4.475 4.120 0.012 0.000 0.302 38 V C -0.485 175.626 176.094 0.027 0.000 1.035 38 V CA -0.605 61.651 62.300 -0.074 0.000 0.873 38 V CB 1.695 33.445 31.823 -0.122 0.000 0.992 38 V HN 0.679 nan 8.190 nan 0.000 0.428 39 H N 4.076 123.153 119.070 0.012 0.000 2.458 39 H HA 0.606 5.169 4.556 0.012 0.000 0.330 39 H C -0.564 174.864 175.328 0.165 0.000 1.111 39 H CA -0.412 55.666 56.048 0.049 0.000 1.245 39 H CB 1.469 31.304 29.762 0.121 0.000 1.456 39 H HN 0.720 nan 8.280 nan 0.000 0.488 40 Q N 4.380 124.258 119.800 0.130 0.000 2.389 40 Q HA 0.316 4.663 4.340 0.012 0.000 0.277 40 Q C -1.821 174.063 176.000 -0.194 0.000 1.082 40 Q CA -0.855 55.015 55.803 0.112 0.000 0.810 40 Q CB 1.902 30.725 28.738 0.142 0.000 1.374 40 Q HN 0.538 nan 8.270 nan 0.000 0.422 41 F N 3.489 123.455 119.950 0.027 0.000 2.482 41 F HA 0.591 5.125 4.527 0.012 0.000 0.331 41 F C 0.156 176.029 175.800 0.123 0.000 1.115 41 F CA -0.747 57.258 58.000 0.009 0.000 0.955 41 F CB 1.416 40.324 39.000 -0.154 0.000 1.136 41 F HN 0.475 nan 8.300 nan 0.000 0.452 42 I N -0.116 120.671 120.570 0.362 0.000 3.174 42 I HA 0.703 4.881 4.170 0.012 0.000 0.313 42 I C -1.286 175.093 176.117 0.437 0.000 1.155 42 I CA -1.107 60.384 61.300 0.318 0.000 0.977 42 I CB 2.348 40.522 38.000 0.291 0.000 1.248 42 I HN 0.550 nan 8.210 nan 0.000 0.453 43 N N 0.215 119.147 118.700 0.387 0.000 2.725 43 N HA 0.355 5.103 4.740 0.012 0.000 0.312 43 N C -0.885 175.002 175.510 0.629 0.000 1.295 43 N CA -0.660 52.682 53.050 0.486 0.000 0.914 43 N CB 0.124 38.801 38.487 0.317 0.000 1.177 43 N HN 0.846 nan 8.380 nan 0.000 0.601 44 W N -0.660 120.724 121.300 0.141 0.000 3.391 44 W HA 0.400 5.066 4.660 0.009 0.000 0.372 44 W C 0.573 176.852 176.519 -0.400 0.000 1.171 44 W CA -0.400 56.943 57.345 -0.004 0.000 1.862 44 W CB -0.471 28.949 29.460 -0.067 0.000 1.048 44 W HN 0.469 nan 8.180 nan 0.000 0.726 45 S N -1.459 114.264 115.700 0.039 0.000 2.559 45 S HA 0.064 4.542 4.470 0.012 0.000 0.226 45 S C 0.686 175.355 174.600 0.115 0.000 1.000 45 S CA -0.030 58.151 58.200 -0.031 0.000 0.948 45 S CB 0.389 63.581 63.200 -0.012 0.000 0.870 45 S HN -0.110 nan 8.310 nan 0.000 0.497 46 T N 3.215 117.915 114.554 0.243 0.000 2.729 46 T HA 0.161 4.519 4.350 0.012 0.000 0.296 46 T C -0.333 174.602 174.700 0.392 0.000 0.928 46 T CA -0.278 61.948 62.100 0.210 0.000 1.045 46 T CB 0.643 69.588 68.868 0.128 0.000 0.902 46 T HN 0.192 nan 8.240 nan 0.000 0.500 47 D N 1.629 122.218 120.400 0.316 0.000 2.313 47 D HA 0.083 4.730 4.640 0.012 0.000 0.247 47 D C 0.643 177.096 176.300 0.254 0.000 1.094 47 D CA -0.527 53.645 54.000 0.288 0.000 0.925 47 D CB 0.803 41.748 40.800 0.241 0.000 1.188 47 D HN 0.398 nan 8.370 nan 0.000 0.430 48 F N 1.891 121.869 119.950 0.046 0.000 2.365 48 F HA -0.183 4.351 4.527 0.012 0.000 0.300 48 F C 2.511 178.332 175.800 0.034 0.000 1.090 48 F CA 1.513 59.510 58.000 -0.005 0.000 1.408 48 F CB -0.077 38.854 39.000 -0.115 0.000 1.060 48 F HN 0.379 nan 8.300 nan 0.000 0.534 49 S N -1.018 114.735 115.700 0.089 0.000 2.419 49 S HA -0.307 4.170 4.470 0.012 0.000 0.235 49 S C 1.874 176.460 174.600 -0.023 0.000 1.019 49 S CA 1.090 59.298 58.200 0.013 0.000 0.982 49 S CB -1.520 61.733 63.200 0.088 0.000 0.789 49 S HN 0.699 nan 8.310 nan 0.000 0.490 50 W N 2.014 123.259 121.300 -0.091 0.000 2.453 50 W HA 0.111 4.779 4.660 0.013 0.000 0.289 50 W C 1.832 178.317 176.519 -0.055 0.000 1.215 50 W CA 0.720 58.045 57.345 -0.034 0.000 1.297 50 W CB -0.093 29.398 29.460 0.051 0.000 1.113 50 W HN 0.110 nan 8.180 nan 0.000 0.551 51 V N 1.394 121.287 119.914 -0.034 0.000 2.809 51 V HA -0.223 3.905 4.120 0.012 0.000 0.256 51 V C 2.338 178.101 176.094 -0.552 0.000 1.080 51 V CA 1.874 64.023 62.300 -0.252 0.000 1.102 51 V CB -1.020 30.574 31.823 -0.381 0.000 0.705 51 V HN 0.089 nan 8.190 nan 0.000 0.475 52 R N 1.697 121.773 120.500 -0.707 0.000 2.094 52 R HA -0.138 4.209 4.340 0.012 0.000 0.239 52 R C -0.220 175.846 176.300 -0.390 0.000 1.137 52 R CA 2.375 58.095 56.100 -0.633 0.000 0.943 52 R CB -1.804 28.273 30.300 -0.372 0.000 0.850 52 R HN 0.422 nan 8.270 nan 0.000 0.433 53 P HA -0.104 nan 4.420 nan 0.000 0.218 53 P C 0.735 177.772 177.300 -0.439 0.000 1.149 53 P CA 1.360 64.196 63.100 -0.441 0.000 0.817 53 P CB -0.169 31.163 31.700 -0.614 0.000 0.785 54 Y N 0.407 120.527 120.300 -0.300 0.000 2.184 54 Y HA 0.004 4.561 4.550 0.012 0.000 0.290 54 Y C 2.771 178.591 175.900 -0.134 0.000 1.129 54 Y CA 1.039 59.005 58.100 -0.223 0.000 1.144 54 Y CB -1.695 36.608 38.460 -0.262 0.000 0.995 54 Y HN -0.099 nan 8.280 nan 0.000 0.513 55 A N 0.423 123.248 122.820 0.007 0.000 1.892 55 A HA -0.244 4.084 4.320 0.012 0.000 0.218 55 A C 1.912 179.687 177.584 0.319 0.000 1.188 55 A CA 2.269 54.395 52.037 0.147 0.000 0.631 55 A CB -0.849 18.096 19.000 -0.091 0.000 0.822 55 A HN 0.387 nan 8.150 nan 0.000 0.447 56 D N -0.080 120.429 120.400 0.182 0.000 2.117 56 D HA -0.066 4.581 4.640 0.012 0.000 0.197 56 D C 2.256 178.623 176.300 0.110 0.000 0.987 56 D CA 1.560 55.682 54.000 0.203 0.000 0.829 56 D CB -0.509 40.340 40.800 0.082 0.000 0.961 56 D HN 0.443 nan 8.370 nan 0.000 0.460 57 A N 0.596 123.430 122.820 0.024 0.000 1.902 57 A HA -0.148 4.179 4.320 0.012 0.000 0.217 57 A C 2.557 180.125 177.584 -0.025 0.000 1.181 57 A CA 1.363 53.395 52.037 -0.009 0.000 0.623 57 A CB -0.771 18.212 19.000 -0.029 0.000 0.818 57 A HN 0.152 nan 8.150 nan 0.000 0.443 58 V N -1.502 118.372 119.914 -0.066 0.000 2.307 58 V HA -0.267 3.860 4.120 0.012 0.000 0.245 58 V C 2.389 178.290 176.094 -0.322 0.000 1.045 58 V CA 2.002 64.160 62.300 -0.236 0.000 1.024 58 V CB -1.048 30.567 31.823 -0.346 0.000 0.651 58 V HN 0.665 nan 8.190 nan 0.000 0.449 59 Y N 0.595 120.924 120.300 0.049 0.000 2.263 59 Y HA -0.101 4.456 4.550 0.012 0.000 0.292 59 Y C 2.544 178.516 175.900 0.120 0.000 1.130 59 Y CA 1.267 59.410 58.100 0.072 0.000 1.179 59 Y CB -0.591 37.931 38.460 0.102 0.000 0.998 59 Y HN 0.276 nan 8.280 nan 0.000 0.532 60 N N 0.282 119.083 118.700 0.169 0.000 2.149 60 N HA -0.196 4.552 4.740 0.012 0.000 0.188 60 N C 1.475 177.092 175.510 0.179 0.000 1.019 60 N CA 1.353 54.485 53.050 0.138 0.000 0.857 60 N CB -0.612 37.903 38.487 0.048 0.000 0.997 60 N HN 0.360 nan 8.380 nan 0.000 0.426 61 N N -0.007 118.703 118.700 0.017 0.000 2.512 61 N HA -0.039 4.708 4.740 0.012 0.000 0.183 61 N C 0.634 175.977 175.510 -0.279 0.000 1.073 61 N CA 1.036 54.032 53.050 -0.090 0.000 0.911 61 N CB -0.078 38.339 38.487 -0.116 0.000 0.964 61 N HN 0.284 nan 8.380 nan 0.000 0.447 62 G N -1.412 107.181 108.800 -0.345 0.000 2.132 62 G HA2 -0.209 3.758 3.960 0.012 0.000 0.228 62 G HA3 -0.209 3.758 3.960 0.012 0.000 0.228 62 G C -0.296 174.279 174.900 -0.540 0.000 1.000 62 G CA 0.303 44.875 45.100 -0.879 0.000 0.693 62 G HN 0.359 nan 8.290 nan 0.000 0.515 63 S N -0.882 114.600 115.700 -0.365 0.000 2.704 63 S HA 0.805 5.283 4.470 0.012 0.000 0.305 63 S C 0.232 174.543 174.600 -0.482 0.000 1.107 63 S CA -0.683 57.298 58.200 -0.365 0.000 0.993 63 S CB 1.868 64.869 63.200 -0.330 0.000 1.110 63 S HN 0.377 nan 8.310 nan 0.000 0.534 64 I N 1.781 122.070 120.570 -0.469 0.000 2.385 64 I HA 0.313 4.491 4.170 0.012 0.000 0.294 64 I C -0.730 175.069 176.117 -0.530 0.000 0.988 64 I CA -0.718 60.275 61.300 -0.512 0.000 1.265 64 I CB 1.176 38.769 38.000 -0.679 0.000 1.388 64 I HN 0.343 nan 8.210 nan 0.000 0.480 65 L N 7.391 128.378 121.223 -0.392 0.000 2.290 65 L HA 0.396 4.743 4.340 0.012 0.000 0.284 65 L C -0.338 176.481 176.870 -0.084 0.000 1.078 65 L CA 0.244 54.977 54.840 -0.177 0.000 0.815 65 L CB 0.829 42.898 42.059 0.016 0.000 1.162 65 L HN 0.600 nan 8.230 nan 0.000 0.435 66 M N 6.428 125.992 119.600 -0.060 0.000 2.101 66 M HA 0.494 4.982 4.480 0.012 0.000 0.340 66 M C -1.350 175.012 176.300 0.104 0.000 1.057 66 M CA -0.250 55.073 55.300 0.038 0.000 0.984 66 M CB 0.649 33.233 32.600 -0.028 0.000 1.560 66 M HN 0.539 nan 8.290 nan 0.000 0.435 67 I N 4.386 125.016 120.570 0.100 0.000 2.339 67 I HA 0.278 4.456 4.170 0.012 0.000 0.290 67 I C -0.214 175.970 176.117 0.111 0.000 0.994 67 I CA -0.551 60.804 61.300 0.092 0.000 1.191 67 I CB 1.947 39.973 38.000 0.043 0.000 1.343 67 I HN 0.586 nan 8.210 nan 0.000 0.458 68 T N 5.699 120.289 114.554 0.060 0.000 2.743 68 T HA 0.141 4.499 4.350 0.012 0.000 0.293 68 T C -0.893 173.976 174.700 0.281 0.000 0.945 68 T CA -0.092 62.059 62.100 0.084 0.000 1.030 68 T CB 0.349 69.135 68.868 -0.136 0.000 0.912 68 T HN 0.393 nan 8.240 nan 0.000 0.483 69 W N 4.530 125.909 121.300 0.131 0.000 2.363 69 W HA 0.385 5.052 4.660 0.013 0.000 0.314 69 W C -0.661 176.034 176.519 0.292 0.000 0.994 69 W CA -1.609 55.885 57.345 0.247 0.000 1.449 69 W CB 0.204 29.795 29.460 0.219 0.000 1.248 69 W HN 0.606 nan 8.180 nan 0.000 0.409 70 E N 6.932 127.347 120.200 0.357 0.000 2.046 70 E HA 0.158 4.515 4.350 0.012 0.000 0.279 70 E C -1.960 174.425 176.600 -0.358 0.000 0.989 70 E CA -1.771 54.535 56.400 -0.157 0.000 0.798 70 E CB 1.279 31.187 29.700 0.346 0.000 1.086 70 E HN 0.136 nan 8.360 nan 0.000 0.399 71 P HA -0.004 nan 4.420 nan 0.000 0.225 71 P C -0.190 176.839 177.300 -0.452 0.000 1.813 71 P CA -0.253 62.119 63.100 -1.212 0.000 1.013 71 P CB -0.316 30.153 31.700 -2.052 0.000 1.961 72 W N 1.209 122.475 121.300 -0.057 0.000 2.364 72 W HA -0.131 4.535 4.660 0.011 0.000 0.281 72 W C 1.685 178.146 176.519 -0.097 0.000 1.219 72 W CA 1.139 58.525 57.345 0.068 0.000 1.220 72 W CB -0.660 28.854 29.460 0.089 0.000 1.127 72 W HN 0.235 nan 8.180 nan 0.000 0.556 73 E N -2.256 117.919 120.200 -0.041 0.000 2.371 73 E HA -0.015 4.343 4.350 0.012 0.000 0.194 73 E C -0.655 175.570 176.600 -0.626 0.000 1.012 73 E CA 0.698 56.878 56.400 -0.367 0.000 0.860 73 E CB -0.071 29.304 29.700 -0.541 0.000 0.811 73 E HN 0.170 nan 8.360 nan 0.000 0.502 74 Y N 0.384 120.558 120.300 -0.210 0.000 2.362 74 Y HA 0.241 4.796 4.550 0.009 0.000 0.326 74 Y C -0.185 175.526 175.900 -0.315 0.000 1.083 74 Y CA -1.837 56.114 58.100 -0.247 0.000 1.073 74 Y CB 0.833 39.115 38.460 -0.296 0.000 1.211 74 Y HN -0.105 nan 8.280 nan 0.000 0.433 75 N N -1.204 117.466 118.700 -0.050 0.000 2.364 75 N HA 0.154 4.901 4.740 0.012 0.000 0.264 75 N C 1.075 176.529 175.510 -0.093 0.000 1.263 75 N CA 0.074 53.082 53.050 -0.070 0.000 0.959 75 N CB 0.247 38.710 38.487 -0.041 0.000 1.204 75 N HN 0.623 nan 8.380 nan 0.000 0.550 76 T N -3.462 111.055 114.554 -0.061 0.000 2.915 76 T HA -0.100 4.258 4.350 0.012 0.000 0.269 76 T C 1.640 176.298 174.700 -0.069 0.000 1.071 76 T CA 1.076 63.124 62.100 -0.086 0.000 1.132 76 T CB -0.723 68.138 68.868 -0.012 0.000 0.878 76 T HN 0.233 nan 8.240 nan 0.000 0.479 77 V N 2.403 122.296 119.914 -0.036 0.000 2.307 77 V HA -0.136 3.991 4.120 0.012 0.000 0.245 77 V C 2.665 178.739 176.094 -0.033 0.000 1.045 77 V CA 2.015 64.296 62.300 -0.031 0.000 1.024 77 V CB -0.635 31.181 31.823 -0.013 0.000 0.651 77 V HN 0.454 nan 8.190 nan 0.000 0.449 78 D N 0.190 120.584 120.400 -0.010 0.000 2.104 78 D HA -0.155 4.493 4.640 0.012 0.000 0.194 78 D C 2.067 178.350 176.300 -0.028 0.000 0.994 78 D CA 1.571 55.586 54.000 0.025 0.000 0.830 78 D CB -0.174 40.703 40.800 0.128 0.000 0.959 78 D HN 0.409 nan 8.370 nan 0.000 0.452 79 I N 1.237 121.755 120.570 -0.087 0.000 2.202 79 I HA -0.238 3.939 4.170 0.012 0.000 0.242 79 I C 2.510 178.591 176.117 -0.059 0.000 1.091 79 I CA 1.049 62.285 61.300 -0.106 0.000 1.368 79 I CB -0.252 37.618 38.000 -0.216 0.000 1.058 79 I HN 0.038 nan 8.210 nan 0.000 0.410 80 K N 0.624 120.960 120.400 -0.106 0.000 2.147 80 K HA -0.144 4.184 4.320 0.012 0.000 0.205 80 K C 1.372 177.820 176.600 -0.254 0.000 1.049 80 K CA 1.609 57.793 56.287 -0.171 0.000 0.936 80 K CB -0.329 32.092 32.500 -0.132 0.000 0.722 80 K HN 0.216 nan 8.250 nan 0.000 0.446 81 N N 0.508 119.118 118.700 -0.150 0.000 2.515 81 N HA 0.021 4.769 4.740 0.012 0.000 0.185 81 N C 0.776 176.222 175.510 -0.108 0.000 1.109 81 N CA 1.098 54.073 53.050 -0.125 0.000 0.903 81 N CB 0.749 39.200 38.487 -0.060 0.000 0.969 81 N HN 0.609 nan 8.380 nan 0.000 0.450 82 G N 0.495 109.242 108.800 -0.088 0.000 2.141 82 G HA2 -0.257 3.710 3.960 0.012 0.000 0.231 82 G HA3 -0.257 3.710 3.960 0.012 0.000 0.231 82 G C 1.121 176.049 174.900 0.047 0.000 0.984 82 G CA 0.181 45.304 45.100 0.038 0.000 0.660 82 G HN 0.194 nan 8.290 nan 0.000 0.525 83 K N 0.294 120.704 120.400 0.016 0.000 2.283 83 K HA 0.249 4.576 4.320 0.012 0.000 0.202 83 K C 2.336 178.930 176.600 -0.010 0.000 1.048 83 K CA 1.320 57.635 56.287 0.046 0.000 0.948 83 K CB -0.235 32.329 32.500 0.107 0.000 0.742 83 K HN 0.850 nan 8.250 nan 0.000 0.458 84 A N 0.987 123.691 122.820 -0.193 0.000 2.345 84 A HA 0.031 4.359 4.320 0.012 0.000 0.225 84 A C 0.988 178.570 177.584 -0.004 0.000 1.243 84 A CA 0.104 51.927 52.037 -0.356 0.000 0.875 84 A CB 0.057 18.612 19.000 -0.742 0.000 0.929 84 A HN 0.019 nan 8.150 nan 0.000 0.502 85 D N 0.877 121.307 120.400 0.049 0.000 2.178 85 D HA -0.080 4.567 4.640 0.012 0.000 0.201 85 D C 2.135 178.463 176.300 0.047 0.000 0.980 85 D CA 1.424 55.462 54.000 0.063 0.000 0.842 85 D CB -0.165 40.693 40.800 0.097 0.000 0.948 85 D HN 0.443 nan 8.370 nan 0.000 0.472 86 A N -0.048 122.818 122.820 0.077 0.000 1.902 86 A HA -0.212 4.115 4.320 0.012 0.000 0.217 86 A C 2.179 179.817 177.584 0.089 0.000 1.181 86 A CA 1.258 53.339 52.037 0.074 0.000 0.623 86 A CB -1.036 18.023 19.000 0.097 0.000 0.818 86 A HN 0.403 nan 8.150 nan 0.000 0.443 87 Y N 0.429 120.749 120.300 0.033 0.000 2.200 87 Y HA -0.163 4.393 4.550 0.011 0.000 0.290 87 Y C 1.993 177.906 175.900 0.020 0.000 1.137 87 Y CA 1.858 59.992 58.100 0.056 0.000 1.163 87 Y CB -0.192 38.340 38.460 0.120 0.000 0.988 87 Y HN 0.259 nan 8.280 nan 0.000 0.518 88 I N -0.383 120.132 120.570 -0.091 0.000 2.226 88 I HA -0.331 3.847 4.170 0.012 0.000 0.245 88 I C 2.232 178.216 176.117 -0.222 0.000 1.100 88 I CA 1.807 63.038 61.300 -0.115 0.000 1.374 88 I CB -0.748 37.267 38.000 0.025 0.000 1.057 88 I HN 0.235 nan 8.210 nan 0.000 0.413 89 T N 0.275 114.722 114.554 -0.178 0.000 2.708 89 T HA -0.222 4.135 4.350 0.012 0.000 0.266 89 T C 2.038 176.576 174.700 -0.270 0.000 1.037 89 T CA 1.410 63.380 62.100 -0.216 0.000 1.146 89 T CB -0.300 68.497 68.868 -0.118 0.000 0.865 89 T HN 0.303 nan 8.240 nan 0.000 0.435 90 R N 0.154 120.525 120.500 -0.215 0.000 2.081 90 R HA -0.063 4.284 4.340 0.012 0.000 0.235 90 R C 2.452 178.573 176.300 -0.298 0.000 1.131 90 R CA 1.464 57.445 56.100 -0.199 0.000 0.960 90 R CB -0.317 29.919 30.300 -0.107 0.000 0.856 90 R HN 0.252 nan 8.270 nan 0.000 0.436 91 M N 0.511 119.865 119.600 -0.410 0.000 2.108 91 M HA -0.085 4.402 4.480 0.012 0.000 0.261 91 M C 2.014 177.947 176.300 -0.612 0.000 1.066 91 M CA 2.018 57.044 55.300 -0.458 0.000 1.107 91 M CB -0.350 31.954 32.600 -0.493 0.000 1.356 91 M HN 0.235 nan 8.290 nan 0.000 0.406 92 A N -0.622 121.636 122.820 -0.938 0.000 1.877 92 A HA -0.242 4.086 4.320 0.012 0.000 0.216 92 A C 2.070 179.297 177.584 -0.597 0.000 1.186 92 A CA 1.994 53.290 52.037 -1.235 0.000 0.620 92 A CB -0.844 17.336 19.000 -1.366 0.000 0.822 92 A HN 0.698 nan 8.150 nan 0.000 0.443 93 Q N -0.491 119.051 119.800 -0.429 0.000 2.084 93 Q HA -0.189 4.159 4.340 0.012 0.000 0.202 93 Q C 1.574 177.411 176.000 -0.273 0.000 0.978 93 Q CA 1.568 57.204 55.803 -0.278 0.000 0.844 93 Q CB -0.216 28.403 28.738 -0.199 0.000 0.898 93 Q HN 0.599 nan 8.270 nan 0.000 0.426 94 D N 0.118 120.325 120.400 -0.323 0.000 2.117 94 D HA -0.120 4.527 4.640 0.012 0.000 0.198 94 D C 1.823 177.740 176.300 -0.638 0.000 0.982 94 D CA 1.185 54.966 54.000 -0.365 0.000 0.828 94 D CB -0.082 40.548 40.800 -0.283 0.000 0.967 94 D HN 0.267 nan 8.370 nan 0.000 0.464 95 M N 0.273 119.427 119.600 -0.743 0.000 2.175 95 M HA -0.113 4.374 4.480 0.012 0.000 0.264 95 M C 2.155 178.276 176.300 -0.298 0.000 1.063 95 M CA 0.940 55.842 55.300 -0.663 0.000 1.119 95 M CB -0.051 32.285 32.600 -0.440 0.000 1.377 95 M HN -0.120 nan 8.290 nan 0.000 0.415 96 K N 1.088 121.342 120.400 -0.244 0.000 2.026 96 K HA -0.147 4.181 4.320 0.012 0.000 0.208 96 K C 1.850 178.377 176.600 -0.122 0.000 1.048 96 K CA 1.822 58.023 56.287 -0.144 0.000 0.929 96 K CB -0.202 32.218 32.500 -0.134 0.000 0.713 96 K HN 0.288 nan 8.250 nan 0.000 0.439 97 A N 0.250 122.991 122.820 -0.131 0.000 1.933 97 A HA -0.192 4.136 4.320 0.012 0.000 0.218 97 A C 2.121 179.678 177.584 -0.046 0.000 1.175 97 A CA 1.344 53.333 52.037 -0.080 0.000 0.628 97 A CB -0.837 18.126 19.000 -0.062 0.000 0.814 97 A HN 0.516 nan 8.150 nan 0.000 0.444 98 Y N 0.047 120.232 120.300 -0.190 0.000 2.181 98 Y HA 0.063 4.620 4.550 0.013 0.000 0.288 98 Y C 2.042 177.849 175.900 -0.154 0.000 1.146 98 Y CA 1.615 59.632 58.100 -0.139 0.000 1.164 98 Y CB -0.396 37.965 38.460 -0.164 0.000 0.982 98 Y HN 0.519 nan 8.280 nan 0.000 0.515 99 G N -0.399 108.309 108.800 -0.154 0.000 2.304 99 G HA2 -0.278 3.689 3.960 0.012 0.000 0.252 99 G HA3 -0.278 3.689 3.960 0.012 0.000 0.252 99 G C 0.555 175.329 174.900 -0.211 0.000 1.014 99 G CA 0.456 45.446 45.100 -0.184 0.000 0.619 99 G HN 0.289 nan 8.290 nan 0.000 0.525 100 K N 1.295 121.490 120.400 -0.341 0.000 2.168 100 K HA 0.347 4.674 4.320 0.012 0.000 0.258 100 K C 0.489 176.984 176.600 -0.174 0.000 1.010 100 K CA -0.525 55.531 56.287 -0.384 0.000 0.929 100 K CB 0.866 32.809 32.500 -0.928 0.000 0.998 100 K HN 0.525 nan 8.250 nan 0.000 0.479 101 E N 1.951 122.116 120.200 -0.058 0.000 2.351 101 E HA 0.067 4.424 4.350 0.012 0.000 0.266 101 E C -0.767 175.939 176.600 0.176 0.000 1.031 101 E CA 0.051 56.512 56.400 0.101 0.000 0.911 101 E CB 0.263 30.070 29.700 0.177 0.000 0.986 101 E HN 0.307 nan 8.360 nan 0.000 0.446 102 I N 4.684 125.363 120.570 0.182 0.000 2.498 102 I HA 0.255 4.432 4.170 0.012 0.000 0.290 102 I C -0.952 175.334 176.117 0.280 0.000 1.032 102 I CA -0.940 60.479 61.300 0.197 0.000 1.073 102 I CB 1.218 39.284 38.000 0.110 0.000 1.251 102 I HN 0.516 nan 8.210 nan 0.000 0.426 103 W N 7.162 128.442 121.300 -0.032 0.000 2.316 103 W HA 0.483 5.150 4.660 0.012 0.000 0.308 103 W C -0.694 175.758 176.519 -0.112 0.000 1.106 103 W CA -0.885 56.412 57.345 -0.080 0.000 1.262 103 W CB 0.820 30.228 29.460 -0.086 0.000 1.233 103 W HN 0.102 nan 8.180 nan 0.000 0.447 104 L N 4.464 125.674 121.223 -0.022 0.000 2.313 104 L HA 0.531 4.878 4.340 0.012 0.000 0.283 104 L C -0.114 176.830 176.870 0.124 0.000 1.013 104 L CA -0.978 53.816 54.840 -0.075 0.000 0.816 104 L CB 1.366 43.159 42.059 -0.442 0.000 1.236 104 L HN 0.435 nan 8.230 nan 0.000 0.419 105 R N 6.514 127.152 120.500 0.230 0.000 2.477 105 R HA 0.467 4.814 4.340 0.012 0.000 0.285 105 R C -2.637 173.880 176.300 0.362 0.000 1.415 105 R CA -1.578 54.709 56.100 0.311 0.000 1.446 105 R CB 0.846 31.280 30.300 0.224 0.000 1.110 105 R HN 0.440 nan 8.270 nan 0.000 0.590 106 P HA 0.138 nan 4.420 nan 0.000 0.281 106 P C -0.165 177.227 177.300 0.153 0.000 1.249 106 P CA -0.218 63.048 63.100 0.278 0.000 0.810 106 P CB 1.075 32.887 31.700 0.187 0.000 1.008 107 L N -0.871 120.230 121.223 -0.202 0.000 3.597 107 L HA -0.220 4.127 4.340 0.012 0.000 0.440 107 L C 1.202 178.330 176.870 0.429 0.000 1.277 107 L CA 0.197 54.853 54.840 -0.307 0.000 0.852 107 L CB -2.057 39.938 42.059 -0.107 0.000 1.708 107 L HN 0.718 nan 8.230 nan 0.000 0.885 108 H N 0.742 120.025 119.070 0.355 0.000 2.603 108 H HA 0.253 4.816 4.556 0.012 0.000 0.370 108 H C 0.620 176.304 175.328 0.593 0.000 1.225 108 H CA 0.286 56.614 56.048 0.466 0.000 1.410 108 H CB 0.619 30.625 29.762 0.406 0.000 1.495 108 H HN 0.325 nan 8.280 nan 0.000 0.602 109 E N -0.205 120.150 120.200 0.259 0.000 2.328 109 E HA -0.222 4.135 4.350 0.012 0.000 0.233 109 E C 0.576 177.105 176.600 -0.119 0.000 1.219 109 E CA 0.460 56.919 56.400 0.098 0.000 0.717 109 E CB -1.314 28.503 29.700 0.196 0.000 1.210 109 E HN 0.731 nan 8.360 nan 0.000 0.381 110 A N 1.186 123.962 122.820 -0.074 0.000 2.206 110 A HA -0.101 4.226 4.320 0.012 0.000 0.211 110 A C 1.575 178.818 177.584 -0.569 0.000 1.158 110 A CA 0.885 52.748 52.037 -0.289 0.000 0.761 110 A CB -0.129 18.731 19.000 -0.234 0.000 0.801 110 A HN 0.464 nan 8.150 nan 0.000 0.473 111 N N 0.252 118.660 118.700 -0.486 0.000 2.370 111 N HA 0.130 4.877 4.740 0.012 0.000 0.198 111 N C 0.624 175.858 175.510 -0.461 0.000 1.156 111 N CA 0.743 53.530 53.050 -0.439 0.000 0.839 111 N CB -0.156 38.189 38.487 -0.237 0.000 0.989 111 N HN 0.220 nan 8.380 nan 0.000 0.468 112 G N 0.467 108.826 108.800 -0.735 0.000 2.671 112 G HA2 0.310 4.277 3.960 0.012 0.000 0.275 112 G HA3 0.310 4.277 3.960 0.012 0.000 0.275 112 G C -0.263 173.996 174.900 -1.068 0.000 1.368 112 G CA -0.217 44.128 45.100 -1.258 0.000 1.044 112 G HN 0.283 nan 8.290 nan 0.000 0.543 113 D N -2.624 117.122 120.400 -1.089 0.000 2.540 113 D HA 0.040 4.687 4.640 0.012 0.000 0.229 113 D C 0.895 177.005 176.300 -0.318 0.000 1.250 113 D CA -0.320 53.367 54.000 -0.521 0.000 0.817 113 D CB -0.444 40.184 40.800 -0.286 0.000 1.060 113 D HN 0.595 nan 8.370 nan 0.000 0.508 114 W N -0.538 120.562 121.300 -0.333 0.000 2.993 114 W HA 0.438 5.105 4.660 0.013 0.000 0.290 114 W C -0.516 175.686 176.519 -0.528 0.000 1.203 114 W CA -0.609 56.511 57.345 -0.375 0.000 1.582 114 W CB -0.297 28.863 29.460 -0.500 0.000 1.033 114 W HN -0.326 nan 8.180 nan 0.000 0.594 115 Y N 2.963 122.758 120.300 -0.841 0.000 2.361 115 Y HA 0.339 4.896 4.550 0.012 0.000 0.332 115 Y C -1.209 173.650 175.900 -1.734 0.000 1.101 115 Y CA -3.760 53.425 58.100 -1.525 0.000 1.137 115 Y CB 1.008 38.016 38.460 -2.419 0.000 1.207 115 Y HN -0.311 nan 8.280 nan 0.000 0.463 116 P HA -0.094 nan 4.420 nan 0.000 0.234 116 P C 0.399 177.184 177.300 -0.859 0.000 1.167 116 P CA 1.082 63.152 63.100 -1.716 0.000 0.763 116 P CB -0.145 30.959 31.700 -0.993 0.000 0.835 117 W N -0.882 120.069 121.300 -0.582 0.000 3.220 117 W HA 0.631 5.298 4.660 0.011 0.000 0.328 117 W C 0.205 176.614 176.519 -0.183 0.000 1.205 117 W CA -0.370 56.774 57.345 -0.335 0.000 1.773 117 W CB -0.799 28.455 29.460 -0.344 0.000 1.086 117 W HN -0.149 nan 8.180 nan 0.000 0.622 118 A N 1.202 123.712 122.820 -0.518 0.000 2.340 118 A HA 0.358 4.686 4.320 0.012 0.000 0.268 118 A C 0.945 178.393 177.584 -0.227 0.000 1.100 118 A CA -0.397 51.406 52.037 -0.390 0.000 0.803 118 A CB 0.576 19.186 19.000 -0.650 0.000 1.043 118 A HN 0.254 nan 8.150 nan 0.000 0.488 119 I N 1.983 122.399 120.570 -0.257 0.000 2.286 119 I HA -0.163 4.015 4.170 0.012 0.000 0.248 119 I C 2.461 178.458 176.117 -0.199 0.000 1.115 119 I CA 2.252 63.428 61.300 -0.206 0.000 1.392 119 I CB -0.250 37.583 38.000 -0.277 0.000 1.065 119 I HN 0.761 nan 8.210 nan 0.000 0.418 120 G N -1.267 107.368 108.800 -0.276 0.000 2.744 120 G HA2 -0.198 3.770 3.960 0.012 0.000 0.211 120 G HA3 -0.198 3.770 3.960 0.012 0.000 0.211 120 G C 0.498 175.277 174.900 -0.202 0.000 1.143 120 G CA -0.193 44.755 45.100 -0.254 0.000 0.788 120 G HN 0.256 nan 8.290 nan 0.000 0.534 121 Y N 2.447 122.556 120.300 -0.318 0.000 2.610 121 Y HA 0.175 4.732 4.550 0.012 0.000 0.332 121 Y C 1.893 177.680 175.900 -0.189 0.000 1.201 121 Y CA -0.180 57.753 58.100 -0.278 0.000 1.465 121 Y CB 1.123 39.397 38.460 -0.310 0.000 1.283 121 Y HN 0.100 nan 8.280 nan 0.000 0.563 122 S N 0.911 116.202 115.700 -0.682 0.000 2.507 122 S HA -0.169 4.308 4.470 0.012 0.000 0.235 122 S C 1.867 176.247 174.600 -0.366 0.000 0.988 122 S CA 0.778 58.696 58.200 -0.470 0.000 0.944 122 S CB -0.827 62.103 63.200 -0.449 0.000 0.762 122 S HN 0.750 nan 8.310 nan 0.000 0.526 123 S N 1.781 117.262 115.700 -0.364 0.000 2.447 123 S HA -0.036 4.442 4.470 0.012 0.000 0.233 123 S C 1.076 175.651 174.600 -0.041 0.000 1.006 123 S CA 0.431 58.579 58.200 -0.087 0.000 0.957 123 S CB -0.594 62.684 63.200 0.130 0.000 0.773 123 S HN 0.466 nan 8.310 nan 0.000 0.507 124 R N -0.955 119.517 120.500 -0.045 0.000 3.953 124 R HA -0.127 4.221 4.340 0.012 0.000 0.340 124 R C 0.865 177.161 176.300 -0.007 0.000 1.195 124 R CA 0.903 56.980 56.100 -0.038 0.000 0.929 124 R CB -2.824 27.444 30.300 -0.054 0.000 1.402 124 R HN 0.521 nan 8.270 nan 0.000 0.540 125 V N 0.695 120.624 119.914 0.025 0.000 2.548 125 V HA -0.084 4.043 4.120 0.012 0.000 0.249 125 V C 1.061 177.166 176.094 0.019 0.000 1.055 125 V CA 1.372 63.686 62.300 0.023 0.000 1.065 125 V CB -0.147 31.698 31.823 0.036 0.000 0.681 125 V HN 0.260 nan 8.190 nan 0.000 0.462 126 N N 1.429 120.144 118.700 0.025 0.000 2.425 126 N HA 0.372 5.119 4.740 0.012 0.000 0.268 126 N C -0.026 175.496 175.510 0.020 0.000 0.991 126 N CA 0.132 53.204 53.050 0.037 0.000 0.931 126 N CB 1.796 40.314 38.487 0.051 0.000 1.130 126 N HN 0.479 nan 8.380 nan 0.000 0.493 127 T N -1.159 113.419 114.554 0.040 0.000 2.927 127 T HA 0.335 4.693 4.350 0.012 0.000 0.286 127 T C 1.119 175.864 174.700 0.075 0.000 1.040 127 T CA -0.711 61.404 62.100 0.026 0.000 1.010 127 T CB 1.238 70.116 68.868 0.015 0.000 1.177 127 T HN 0.126 nan 8.240 nan 0.000 0.546 128 N N 0.742 119.476 118.700 0.057 0.000 2.094 128 N HA -0.131 4.616 4.740 0.012 0.000 0.191 128 N C 1.586 177.175 175.510 0.132 0.000 1.023 128 N CA 1.635 54.751 53.050 0.109 0.000 0.857 128 N CB -0.470 38.061 38.487 0.073 0.000 1.013 128 N HN 0.700 nan 8.380 nan 0.000 0.426 129 E N -0.489 119.754 120.200 0.072 0.000 2.072 129 E HA -0.092 4.265 4.350 0.012 0.000 0.191 129 E C 2.180 178.807 176.600 0.045 0.000 0.985 129 E CA 1.618 58.045 56.400 0.045 0.000 0.801 129 E CB -0.592 29.118 29.700 0.015 0.000 0.750 129 E HN 0.610 nan 8.360 nan 0.000 0.452 130 T N -1.662 112.924 114.554 0.053 0.000 2.821 130 T HA -0.203 4.155 4.350 0.012 0.000 0.267 130 T C 1.969 176.699 174.700 0.050 0.000 1.046 130 T CA 1.059 63.177 62.100 0.030 0.000 1.139 130 T CB -0.675 68.206 68.868 0.022 0.000 0.871 130 T HN 0.246 nan 8.240 nan 0.000 0.454 131 Y N 1.854 122.172 120.300 0.030 0.000 2.114 131 Y HA -0.017 4.541 4.550 0.014 0.000 0.284 131 Y C 2.186 178.136 175.900 0.084 0.000 1.143 131 Y CA 1.318 59.468 58.100 0.084 0.000 1.135 131 Y CB -0.375 38.171 38.460 0.143 0.000 0.980 131 Y HN 0.164 nan 8.280 nan 0.000 0.499 132 I N 0.013 120.717 120.570 0.224 0.000 2.226 132 I HA -0.359 3.819 4.170 0.012 0.000 0.245 132 I C 2.665 178.730 176.117 -0.087 0.000 1.100 132 I CA 1.269 62.601 61.300 0.054 0.000 1.374 132 I CB -0.730 37.275 38.000 0.009 0.000 1.057 132 I HN 0.358 nan 8.210 nan 0.000 0.413 133 A N 0.678 123.456 122.820 -0.072 0.000 1.902 133 A HA -0.176 4.151 4.320 0.012 0.000 0.217 133 A C 2.547 180.070 177.584 -0.101 0.000 1.181 133 A CA 1.889 53.864 52.037 -0.103 0.000 0.623 133 A CB -0.872 18.076 19.000 -0.086 0.000 0.818 133 A HN 0.436 nan 8.150 nan 0.000 0.443 134 A N -1.263 121.486 122.820 -0.118 0.000 1.877 134 A HA -0.092 4.236 4.320 0.012 0.000 0.216 134 A C 2.117 179.619 177.584 -0.137 0.000 1.186 134 A CA 1.591 53.547 52.037 -0.136 0.000 0.620 134 A CB -0.775 18.087 19.000 -0.229 0.000 0.822 134 A HN 0.620 nan 8.150 nan 0.000 0.443 135 F N 0.327 120.058 119.950 -0.365 0.000 2.102 135 F HA -0.182 4.353 4.527 0.013 0.000 0.298 135 F C 2.582 178.172 175.800 -0.351 0.000 1.105 135 F CA 1.844 59.637 58.000 -0.345 0.000 1.239 135 F CB -0.078 38.732 39.000 -0.317 0.000 0.991 135 F HN 0.107 nan 8.300 nan 0.000 0.474 136 R N -1.221 119.197 120.500 -0.136 0.000 2.096 136 R HA -0.233 4.114 4.340 0.012 0.000 0.235 136 R C 2.101 178.324 176.300 -0.127 0.000 1.127 136 R CA 1.667 57.534 56.100 -0.387 0.000 0.968 136 R CB -0.837 29.027 30.300 -0.728 0.000 0.861 136 R HN 0.366 nan 8.270 nan 0.000 0.440 137 H N 0.888 119.857 119.070 -0.168 0.000 2.353 137 H HA -0.029 4.534 4.556 0.012 0.000 0.300 137 H C 1.842 177.128 175.328 -0.069 0.000 1.090 137 H CA 1.675 57.668 56.048 -0.090 0.000 1.327 137 H CB -0.127 29.589 29.762 -0.077 0.000 1.383 137 H HN 0.079 nan 8.280 nan 0.000 0.508 138 I N -0.822 119.656 120.570 -0.152 0.000 2.127 138 I HA -0.284 3.893 4.170 0.012 0.000 0.241 138 I C 2.326 178.291 176.117 -0.252 0.000 1.075 138 I CA 1.299 62.490 61.300 -0.181 0.000 1.334 138 I CB -0.370 37.458 38.000 -0.285 0.000 1.040 138 I HN 0.130 nan 8.210 nan 0.000 0.405 139 V N 0.696 120.285 119.914 -0.540 0.000 2.343 139 V HA -0.291 3.837 4.120 0.012 0.000 0.247 139 V C 2.086 178.128 176.094 -0.086 0.000 1.051 139 V CA 1.974 63.901 62.300 -0.622 0.000 1.036 139 V CB -0.702 30.750 31.823 -0.619 0.000 0.654 139 V HN 0.399 nan 8.190 nan 0.000 0.451 140 D N 0.098 120.487 120.400 -0.018 0.000 2.097 140 D HA -0.130 4.517 4.640 0.012 0.000 0.195 140 D C 2.062 178.373 176.300 0.018 0.000 0.989 140 D CA 1.401 55.423 54.000 0.037 0.000 0.827 140 D CB -0.221 40.605 40.800 0.043 0.000 0.966 140 D HN 0.400 nan 8.370 nan 0.000 0.456 141 I N -0.039 120.507 120.570 -0.039 0.000 2.226 141 I HA -0.264 3.914 4.170 0.012 0.000 0.245 141 I C 2.097 178.245 176.117 0.051 0.000 1.100 141 I CA 0.710 61.987 61.300 -0.038 0.000 1.374 141 I CB -0.202 37.727 38.000 -0.118 0.000 1.057 141 I HN -0.103 nan 8.210 nan 0.000 0.413 142 F N 1.147 121.108 119.950 0.019 0.000 2.134 142 F HA -0.176 4.358 4.527 0.012 0.000 0.299 142 F C 2.683 178.539 175.800 0.094 0.000 1.097 142 F CA 1.494 59.565 58.000 0.119 0.000 1.264 142 F CB -0.549 38.691 39.000 0.399 0.000 1.001 142 F HN -0.099 nan 8.300 nan 0.000 0.479 143 R N -0.280 120.380 120.500 0.266 0.000 2.092 143 R HA -0.084 4.264 4.340 0.012 0.000 0.231 143 R C 2.355 178.697 176.300 0.070 0.000 1.119 143 R CA 1.117 57.309 56.100 0.155 0.000 0.970 143 R CB -0.735 29.637 30.300 0.120 0.000 0.864 143 R HN 0.251 nan 8.270 nan 0.000 0.440 144 A N 1.128 123.972 122.820 0.041 0.000 2.067 144 A HA -0.089 4.239 4.320 0.012 0.000 0.219 144 A C 1.386 178.958 177.584 -0.020 0.000 1.158 144 A CA 1.100 53.140 52.037 0.004 0.000 0.661 144 A CB -0.153 18.841 19.000 -0.010 0.000 0.801 144 A HN 0.262 nan 8.150 nan 0.000 0.452 145 N N -0.882 117.793 118.700 -0.041 0.000 2.235 145 N HA 0.179 4.927 4.740 0.012 0.000 0.209 145 N C 0.927 176.399 175.510 -0.063 0.000 1.122 145 N CA 0.775 53.775 53.050 -0.083 0.000 0.845 145 N CB 0.615 39.001 38.487 -0.168 0.000 1.004 145 N HN 0.571 nan 8.380 nan 0.000 0.499 146 G N 0.956 109.748 108.800 -0.013 0.000 2.148 146 G HA2 -0.311 3.657 3.960 0.012 0.000 0.254 146 G HA3 -0.311 3.657 3.960 0.012 0.000 0.254 146 G C 0.434 175.344 174.900 0.015 0.000 0.981 146 G CA 0.210 45.310 45.100 -0.000 0.000 0.670 146 G HN 0.454 nan 8.290 nan 0.000 0.528 147 A N 0.988 123.838 122.820 0.049 0.000 3.074 147 A HA 0.601 4.929 4.320 0.012 0.000 0.251 147 A C 1.773 179.441 177.584 0.140 0.000 1.695 147 A CA 1.408 53.494 52.037 0.082 0.000 1.343 147 A CB -0.683 18.385 19.000 0.113 0.000 1.078 147 A HN 1.324 nan 8.150 nan 0.000 0.644 148 T N -1.412 113.195 114.554 0.088 0.000 3.118 148 T HA -0.108 4.249 4.350 0.012 0.000 0.260 148 T C 1.266 176.001 174.700 0.058 0.000 1.139 148 T CA 0.775 62.929 62.100 0.091 0.000 1.085 148 T CB -0.456 68.451 68.868 0.065 0.000 0.934 148 T HN 0.680 nan 8.240 nan 0.000 0.518 149 N N 1.395 120.116 118.700 0.035 0.000 2.494 149 N HA -0.023 4.724 4.740 0.012 0.000 0.182 149 N C 0.186 175.705 175.510 0.014 0.000 1.076 149 N CA 0.105 53.169 53.050 0.024 0.000 0.908 149 N CB -0.327 38.155 38.487 -0.009 0.000 0.967 149 N HN 0.331 nan 8.380 nan 0.000 0.449 150 V N 2.022 121.913 119.914 -0.040 0.000 2.406 150 V HA 0.184 4.312 4.120 0.012 0.000 0.272 150 V C 0.132 175.973 176.094 -0.422 0.000 1.043 150 V CA -0.606 61.552 62.300 -0.238 0.000 0.915 150 V CB 1.193 32.823 31.823 -0.323 0.000 0.988 150 V HN 0.085 nan 8.190 nan 0.000 0.466 151 K N 4.044 124.237 120.400 -0.346 0.000 2.185 151 K HA 0.374 4.701 4.320 0.012 0.000 0.269 151 K C -0.999 175.352 176.600 -0.414 0.000 0.987 151 K CA -0.293 55.835 56.287 -0.265 0.000 0.865 151 K CB 1.611 34.121 32.500 0.017 0.000 1.090 151 K HN 0.605 nan 8.250 nan 0.000 0.450 152 W N 1.971 123.342 121.300 0.117 0.000 2.331 152 W HA 0.305 4.973 4.660 0.013 0.000 0.306 152 W C -0.054 176.634 176.519 0.282 0.000 1.162 152 W CA -0.860 56.599 57.345 0.190 0.000 1.232 152 W CB 1.089 30.696 29.460 0.245 0.000 1.235 152 W HN 0.054 nan 8.180 nan 0.000 0.479 153 V N 6.082 126.314 119.914 0.530 0.000 2.313 153 V HA 0.193 4.320 4.120 0.012 0.000 0.278 153 V C -0.203 176.260 176.094 0.615 0.000 1.017 153 V CA -1.028 61.546 62.300 0.456 0.000 0.823 153 V CB -0.065 31.921 31.823 0.271 0.000 1.010 153 V HN 0.356 nan 8.190 nan 0.000 0.443 154 F N 5.522 125.731 119.950 0.432 0.000 2.410 154 F HA 0.441 4.975 4.527 0.012 0.000 0.334 154 F C 0.354 176.355 175.800 0.336 0.000 1.134 154 F CA 0.227 58.441 58.000 0.356 0.000 1.227 154 F CB 0.605 39.722 39.000 0.193 0.000 1.194 154 F HN 0.570 nan 8.300 nan 0.000 0.571 155 N N 3.685 122.080 118.700 -0.508 0.000 2.277 155 N HA 0.569 5.316 4.740 0.012 0.000 0.286 155 N C -2.063 173.232 175.510 -0.360 0.000 1.140 155 N CA -0.527 52.401 53.050 -0.204 0.000 0.799 155 N CB 2.350 40.943 38.487 0.176 0.000 1.596 155 N HN 0.599 nan 8.380 nan 0.000 0.473 156 V N 0.371 120.260 119.914 -0.043 0.000 2.823 156 V HA 0.560 4.687 4.120 0.012 0.000 0.312 156 V C 0.086 176.306 176.094 0.210 0.000 1.072 156 V CA -1.098 61.272 62.300 0.117 0.000 0.937 156 V CB 1.576 33.557 31.823 0.264 0.000 1.013 156 V HN 0.764 nan 8.190 nan 0.000 0.430 157 N N 1.503 120.340 118.700 0.227 0.000 2.453 157 N HA 0.040 4.787 4.740 0.012 0.000 0.253 157 N C 1.451 177.118 175.510 0.261 0.000 1.252 157 N CA 0.306 53.516 53.050 0.267 0.000 0.917 157 N CB 1.540 40.218 38.487 0.317 0.000 1.117 157 N HN 1.140 nan 8.380 nan 0.000 0.442 158 C N 0.739 120.132 119.300 0.156 0.000 2.411 158 C HA 0.042 4.509 4.460 0.012 0.000 0.279 158 C C 0.261 175.390 174.990 0.231 0.000 1.288 158 C CA 0.106 59.157 59.018 0.054 0.000 1.764 158 C CB -0.738 26.838 27.740 -0.273 0.000 1.974 158 C HN 0.550 nan 8.230 nan 0.000 0.498 159 D N 0.883 121.409 120.400 0.210 0.000 2.350 159 D HA 0.278 4.925 4.640 0.012 0.000 0.245 159 D C -1.253 175.085 176.300 0.064 0.000 1.036 159 D CA -0.154 53.938 54.000 0.154 0.000 0.848 159 D CB 0.709 41.569 40.800 0.100 0.000 1.307 159 D HN 0.470 nan 8.370 nan 0.000 0.469 160 N N 0.132 118.768 118.700 -0.106 0.000 2.420 160 N HA 0.313 5.061 4.740 0.012 0.000 0.262 160 N C -0.857 174.561 175.510 -0.153 0.000 1.144 160 N CA -0.157 52.766 53.050 -0.211 0.000 0.952 160 N CB 1.165 39.445 38.487 -0.346 0.000 1.081 160 N HN 0.047 nan 8.380 nan 0.000 0.480 161 V N 1.645 121.451 119.914 -0.180 0.000 2.482 161 V HA 0.844 4.971 4.120 0.012 0.000 0.295 161 V C 0.506 176.459 176.094 -0.235 0.000 1.026 161 V CA -0.605 61.601 62.300 -0.156 0.000 0.856 161 V CB 0.872 32.685 31.823 -0.016 0.000 1.001 161 V HN 0.958 nan 8.190 nan 0.000 0.424 162 G N 4.221 112.905 108.800 -0.193 0.000 2.570 162 G HA2 -0.135 3.833 3.960 0.012 0.000 0.686 162 G HA3 -0.135 3.833 3.960 0.012 0.000 0.686 162 G C -0.834 173.958 174.900 -0.180 0.000 1.257 162 G CA -0.981 44.000 45.100 -0.197 0.000 0.846 162 G HN 0.627 nan 8.290 nan 0.000 0.627 163 N N 0.612 119.216 118.700 -0.160 0.000 2.492 163 N HA 0.398 5.146 4.740 0.012 0.000 0.262 163 N C 1.474 176.898 175.510 -0.144 0.000 1.202 163 N CA 1.639 54.607 53.050 -0.136 0.000 0.926 163 N CB 1.150 39.568 38.487 -0.116 0.000 1.078 163 N HN 2.209 nan 8.380 nan 0.000 0.454 164 G N 0.656 109.379 108.800 -0.128 0.000 2.179 164 G HA2 -0.300 3.668 3.960 0.012 0.000 0.260 164 G HA3 -0.300 3.668 3.960 0.012 0.000 0.260 164 G C 0.313 175.122 174.900 -0.151 0.000 0.977 164 G CA 0.750 45.777 45.100 -0.121 0.000 0.641 164 G HN 0.801 nan 8.290 nan 0.000 0.533 165 T N -0.823 113.617 114.554 -0.190 0.000 2.910 165 T HA 0.726 5.083 4.350 0.012 0.000 0.293 165 T C 0.201 174.769 174.700 -0.220 0.000 1.015 165 T CA 0.625 62.580 62.100 -0.241 0.000 1.094 165 T CB 2.042 70.740 68.868 -0.283 0.000 0.968 165 T HN 1.856 nan 8.240 nan 0.000 0.521 166 S N 1.360 116.937 115.700 -0.205 0.000 2.588 166 S HA 0.396 4.874 4.470 0.012 0.000 0.269 166 S C -0.233 174.350 174.600 -0.028 0.000 1.157 166 S CA -0.935 57.158 58.200 -0.179 0.000 0.824 166 S CB 0.558 63.721 63.200 -0.061 0.000 1.126 166 S HN 0.549 nan 8.310 nan 0.000 0.464 167 Y N 0.544 120.918 120.300 0.124 0.000 2.314 167 Y HA 0.309 4.867 4.550 0.012 0.000 0.293 167 Y C 1.693 177.737 175.900 0.240 0.000 1.129 167 Y CA 0.938 59.150 58.100 0.187 0.000 1.201 167 Y CB -0.219 38.307 38.460 0.109 0.000 0.999 167 Y HN 0.538 nan 8.280 nan 0.000 0.541 168 L N -2.209 119.182 121.223 0.281 0.000 2.966 168 L HA 0.327 4.674 4.340 0.012 0.000 0.262 168 L C 2.221 179.163 176.870 0.121 0.000 1.165 168 L CA 0.404 55.322 54.840 0.130 0.000 0.978 168 L CB -0.048 42.017 42.059 0.009 0.000 1.337 168 L HN 0.100 nan 8.230 nan 0.000 0.563 169 G N 0.643 109.557 108.800 0.189 0.000 2.432 169 G HA2 -0.253 3.714 3.960 0.012 0.000 0.219 169 G HA3 -0.253 3.714 3.960 0.012 0.000 0.219 169 G C 1.264 176.268 174.900 0.175 0.000 1.135 169 G CA 0.871 46.055 45.100 0.140 0.000 0.767 169 G HN 0.587 nan 8.290 nan 0.000 0.550 170 H N -1.883 117.213 119.070 0.044 0.000 2.517 170 H HA 0.146 4.709 4.556 0.012 0.000 0.282 170 H C -0.257 175.141 175.328 0.116 0.000 1.023 170 H CA -1.181 54.885 56.048 0.030 0.000 1.169 170 H CB -0.817 28.793 29.762 -0.254 0.000 1.454 170 H HN 0.257 nan 8.280 nan 0.000 0.556 171 Y N 5.124 125.198 120.300 -0.378 0.000 2.569 171 Y HA 0.156 4.714 4.550 0.013 0.000 0.332 171 Y C -1.432 174.208 175.900 -0.434 0.000 1.120 171 Y CA -2.609 55.050 58.100 -0.736 0.000 1.416 171 Y CB 1.166 39.191 38.460 -0.725 0.000 1.210 171 Y HN 0.053 nan 8.280 nan 0.000 0.528 172 P HA 0.202 nan 4.420 nan 0.000 0.249 172 P C -0.152 176.759 177.300 -0.647 0.000 1.229 172 P CA 1.092 63.770 63.100 -0.704 0.000 0.788 172 P CB 0.237 31.498 31.700 -0.732 0.000 1.072 173 G N 0.825 108.973 108.800 -1.088 0.000 2.640 173 G HA2 -0.139 3.829 3.960 0.012 0.000 0.686 173 G HA3 -0.139 3.829 3.960 0.012 0.000 0.686 173 G C -0.187 174.539 174.900 -0.290 0.000 1.229 173 G CA -0.402 44.438 45.100 -0.433 0.000 0.796 173 G HN -0.119 nan 8.290 nan 0.000 0.654 174 D N 0.324 120.729 120.400 0.008 0.000 2.218 174 D HA -0.079 4.568 4.640 0.012 0.000 0.204 174 D C 2.210 178.486 176.300 -0.041 0.000 0.976 174 D CA 1.095 55.123 54.000 0.048 0.000 0.853 174 D CB 0.093 40.927 40.800 0.058 0.000 0.939 174 D HN 0.373 nan 8.370 nan 0.000 0.481 175 N N -0.398 118.241 118.700 -0.102 0.000 2.550 175 N HA -0.106 4.642 4.740 0.012 0.000 0.186 175 N C 0.388 175.615 175.510 -0.473 0.000 1.110 175 N CA 0.470 53.350 53.050 -0.282 0.000 0.912 175 N CB 0.050 38.301 38.487 -0.392 0.000 0.968 175 N HN 0.390 nan 8.380 nan 0.000 0.448 176 Y N -1.014 119.226 120.300 -0.099 0.000 2.588 176 Y HA 0.345 4.903 4.550 0.013 0.000 0.247 176 Y C 0.019 175.940 175.900 0.035 0.000 1.157 176 Y CA -0.267 57.786 58.100 -0.078 0.000 1.215 176 Y CB 1.018 39.401 38.460 -0.128 0.000 1.245 176 Y HN -0.295 nan 8.280 nan 0.000 0.534 177 V N 0.441 120.435 119.914 0.133 0.000 2.638 177 V HA 0.234 4.362 4.120 0.012 0.000 0.306 177 V C -0.313 175.866 176.094 0.141 0.000 1.052 177 V CA -0.740 61.683 62.300 0.205 0.000 0.885 177 V CB 2.313 34.186 31.823 0.084 0.000 0.999 177 V HN 0.123 nan 8.190 nan 0.000 0.424 178 D N 1.718 122.202 120.400 0.140 0.000 2.394 178 D HA 0.140 4.787 4.640 0.012 0.000 0.226 178 D C -0.547 175.476 176.300 -0.461 0.000 0.990 178 D CA 1.269 55.161 54.000 -0.179 0.000 0.902 178 D CB 0.818 41.481 40.800 -0.229 0.000 1.038 178 D HN 0.514 nan 8.370 nan 0.000 0.499 179 Y N 0.088 120.402 120.300 0.023 0.000 2.524 179 Y HA 0.274 4.831 4.550 0.012 0.000 0.347 179 Y C 0.562 176.546 175.900 0.139 0.000 1.005 179 Y CA -1.081 57.010 58.100 -0.015 0.000 1.025 179 Y CB 1.799 40.132 38.460 -0.212 0.000 1.275 179 Y HN -0.288 nan 8.280 nan 0.000 0.460 180 T N -1.333 113.405 114.554 0.307 0.000 2.923 180 T HA 0.865 5.222 4.350 0.012 0.000 0.281 180 T C -0.254 174.606 174.700 0.266 0.000 0.995 180 T CA -0.575 61.742 62.100 0.362 0.000 0.985 180 T CB 1.593 70.654 68.868 0.321 0.000 1.114 180 T HN 0.824 nan 8.240 nan 0.000 0.548 181 S N -0.407 115.438 115.700 0.242 0.000 2.547 181 S HA 0.683 5.160 4.470 0.012 0.000 0.270 181 S C -1.464 173.247 174.600 0.185 0.000 1.150 181 S CA -1.100 57.213 58.200 0.188 0.000 0.850 181 S CB 0.745 64.053 63.200 0.180 0.000 1.118 181 S HN 0.856 nan 8.310 nan 0.000 0.461 182 I N 1.340 122.035 120.570 0.209 0.000 2.647 182 I HA 0.524 4.701 4.170 0.012 0.000 0.295 182 I C -1.403 174.917 176.117 0.337 0.000 1.078 182 I CA -0.731 60.732 61.300 0.272 0.000 1.048 182 I CB 2.234 40.452 38.000 0.363 0.000 1.239 182 I HN 0.538 nan 8.210 nan 0.000 0.421 183 D N 3.515 124.111 120.400 0.326 0.000 2.256 183 D HA 0.739 5.386 4.640 0.012 0.000 0.246 183 D C -0.226 176.175 176.300 0.168 0.000 1.042 183 D CA -0.112 54.074 54.000 0.311 0.000 0.841 183 D CB 2.303 43.321 40.800 0.362 0.000 1.223 183 D HN 0.826 nan 8.370 nan 0.000 0.470 184 G N 0.682 109.495 108.800 0.022 0.000 2.702 184 G HA2 0.511 4.479 3.960 0.012 0.000 0.296 184 G HA3 0.511 4.479 3.960 0.012 0.000 0.296 184 G C -1.995 172.653 174.900 -0.420 0.000 1.463 184 G CA -0.642 44.258 45.100 -0.333 0.000 0.890 184 G HN 0.277 nan 8.290 nan 0.000 0.534 185 Y N 0.275 120.356 120.300 -0.365 0.000 2.477 185 Y HA 0.459 5.016 4.550 0.012 0.000 0.347 185 Y C 0.089 175.738 175.900 -0.418 0.000 0.981 185 Y CA -1.085 56.648 58.100 -0.612 0.000 1.033 185 Y CB 2.695 40.353 38.460 -1.336 0.000 1.245 185 Y HN 0.537 nan 8.280 nan 0.000 0.455 186 N N 2.167 120.702 118.700 -0.275 0.000 2.439 186 N HA 0.056 4.804 4.740 0.012 0.000 0.243 186 N C -0.419 174.966 175.510 -0.207 0.000 1.088 186 N CA -0.453 52.427 53.050 -0.284 0.000 0.940 186 N CB 0.294 38.348 38.487 -0.721 0.000 1.180 186 N HN 0.654 nan 8.380 nan 0.000 0.505 187 W N 3.467 124.793 121.300 0.044 0.000 2.699 187 W HA 0.220 4.887 4.660 0.012 0.000 0.249 187 W C 1.781 178.258 176.519 -0.070 0.000 1.280 187 W CA 0.622 58.011 57.345 0.073 0.000 1.345 187 W CB -0.448 29.037 29.460 0.041 0.000 1.128 187 W HN 0.754 nan 8.180 nan 0.000 0.642 188 G N 0.852 109.695 108.800 0.070 0.000 2.574 188 G HA2 -0.400 3.567 3.960 0.012 0.000 0.282 188 G HA3 -0.400 3.567 3.960 0.012 0.000 0.282 188 G C 0.674 175.695 174.900 0.202 0.000 1.257 188 G CA 1.205 46.471 45.100 0.276 0.000 0.956 188 G HN 0.378 nan 8.290 nan 0.000 0.560 189 T N -2.468 112.191 114.554 0.175 0.000 3.287 189 T HA 0.446 4.803 4.350 0.012 0.000 0.253 189 T C 1.726 176.396 174.700 -0.050 0.000 0.975 189 T CA 1.221 63.344 62.100 0.039 0.000 0.912 189 T CB -0.138 68.764 68.868 0.057 0.000 1.071 189 T HN 1.492 nan 8.240 nan 0.000 0.578 190 T N -1.968 112.552 114.554 -0.057 0.000 3.054 190 T HA 0.110 4.468 4.350 0.012 0.000 0.259 190 T C 0.748 175.332 174.700 -0.193 0.000 1.092 190 T CA 0.026 62.075 62.100 -0.085 0.000 1.121 190 T CB -0.023 68.822 68.868 -0.039 0.000 0.912 190 T HN 0.258 nan 8.240 nan 0.000 0.489 191 Q N 2.032 121.588 119.800 -0.407 0.000 2.241 191 Q HA 0.400 4.747 4.340 0.012 0.000 0.254 191 Q C 1.319 176.927 176.000 -0.654 0.000 0.917 191 Q CA 0.076 55.465 55.803 -0.690 0.000 0.919 191 Q CB 1.822 29.685 28.738 -1.458 0.000 1.237 191 Q HN 0.519 nan 8.270 nan 0.000 0.434 192 S N 1.746 117.215 115.700 -0.385 0.000 2.402 192 S HA -0.106 4.372 4.470 0.012 0.000 0.229 192 S C 1.306 175.824 174.600 -0.137 0.000 1.021 192 S CA 0.697 58.778 58.200 -0.199 0.000 0.974 192 S CB -0.390 62.759 63.200 -0.084 0.000 0.800 192 S HN 0.842 nan 8.310 nan 0.000 0.484 193 W N 1.948 123.180 121.300 -0.112 0.000 2.747 193 W HA 0.338 5.006 4.660 0.013 0.000 0.244 193 W C 0.834 177.298 176.519 -0.092 0.000 1.270 193 W CA 0.009 57.287 57.345 -0.113 0.000 1.333 193 W CB -1.435 27.931 29.460 -0.157 0.000 1.139 193 W HN 0.559 nan 8.180 nan 0.000 0.662 194 G N 2.100 110.763 108.800 -0.229 0.000 2.356 194 G HA2 -0.224 3.744 3.960 0.012 0.000 0.233 194 G HA3 -0.224 3.744 3.960 0.012 0.000 0.233 194 G C 0.119 174.845 174.900 -0.289 0.000 1.105 194 G CA -0.085 44.925 45.100 -0.150 0.000 0.861 194 G HN 0.515 nan 8.290 nan 0.000 0.493 195 S N -0.418 114.804 115.700 -0.797 0.000 2.585 195 S HA 0.742 5.220 4.470 0.012 0.000 0.273 195 S C 0.029 174.525 174.600 -0.173 0.000 1.339 195 S CA -0.320 57.459 58.200 -0.701 0.000 1.028 195 S CB 2.151 64.780 63.200 -0.953 0.000 0.906 195 S HN 0.509 nan 8.310 nan 0.000 0.528 196 Q N 0.481 120.294 119.800 0.022 0.000 2.413 196 Q HA 0.268 4.616 4.340 0.012 0.000 0.276 196 Q C -0.822 175.322 176.000 0.240 0.000 1.099 196 Q CA -0.520 55.370 55.803 0.144 0.000 0.814 196 Q CB 1.343 30.178 28.738 0.162 0.000 1.379 196 Q HN 0.927 nan 8.270 nan 0.000 0.436 197 W N 3.056 124.427 121.300 0.118 0.000 2.347 197 W HA 0.006 4.674 4.660 0.013 0.000 0.333 197 W C -0.863 175.788 176.519 0.220 0.000 1.383 197 W CA 0.943 58.387 57.345 0.166 0.000 1.283 197 W CB 0.667 30.214 29.460 0.145 0.000 1.253 197 W HN 0.438 nan 8.180 nan 0.000 0.563 198 Q N 4.341 124.112 119.800 -0.048 0.000 2.305 198 Q HA 0.143 4.491 4.340 0.012 0.000 0.271 198 Q C 0.120 176.280 176.000 0.266 0.000 1.046 198 Q CA -0.453 55.444 55.803 0.157 0.000 0.798 198 Q CB 2.111 30.948 28.738 0.164 0.000 1.286 198 Q HN 0.540 nan 8.270 nan 0.000 0.435 199 S N 0.813 116.726 115.700 0.355 0.000 2.589 199 S HA 0.175 4.652 4.470 0.012 0.000 0.265 199 S C 1.016 175.741 174.600 0.209 0.000 1.342 199 S CA -0.473 57.909 58.200 0.304 0.000 1.005 199 S CB 0.393 63.719 63.200 0.209 0.000 0.909 199 S HN 0.642 nan 8.310 nan 0.000 0.555 200 F N 1.210 120.927 119.950 -0.388 0.000 2.091 200 F HA -0.196 4.339 4.527 0.013 0.000 0.299 200 F C 2.103 177.938 175.800 0.058 0.000 1.103 200 F CA 2.484 60.344 58.000 -0.233 0.000 1.228 200 F CB -0.570 38.010 39.000 -0.700 0.000 0.984 200 F HN 0.793 nan 8.300 nan 0.000 0.477 201 D N -0.348 120.189 120.400 0.228 0.000 2.117 201 D HA -0.200 4.448 4.640 0.012 0.000 0.197 201 D C 2.160 178.560 176.300 0.167 0.000 0.987 201 D CA 1.510 55.668 54.000 0.264 0.000 0.829 201 D CB -0.221 40.739 40.800 0.268 0.000 0.961 201 D HN 0.480 nan 8.370 nan 0.000 0.460 202 Q N -0.561 119.324 119.800 0.141 0.000 2.135 202 Q HA -0.111 4.237 4.340 0.012 0.000 0.204 202 Q C 2.305 178.338 176.000 0.056 0.000 0.981 202 Q CA 1.071 56.946 55.803 0.121 0.000 0.856 202 Q CB 0.114 28.945 28.738 0.155 0.000 0.902 202 Q HN 0.232 nan 8.270 nan 0.000 0.425 203 V N -0.458 119.446 119.914 -0.017 0.000 2.307 203 V HA -0.197 3.931 4.120 0.012 0.000 0.245 203 V C 1.477 177.327 176.094 -0.406 0.000 1.045 203 V CA 1.724 63.881 62.300 -0.239 0.000 1.024 203 V CB -0.317 31.268 31.823 -0.395 0.000 0.651 203 V HN 0.285 nan 8.190 nan 0.000 0.449 204 F N -0.832 118.977 119.950 -0.235 0.000 2.717 204 F HA 0.137 4.671 4.527 0.012 0.000 0.295 204 F C 2.526 178.358 175.800 0.055 0.000 1.117 204 F CA 0.806 58.681 58.000 -0.209 0.000 1.361 204 F CB -0.231 38.387 39.000 -0.638 0.000 1.112 204 F HN 0.024 nan 8.300 nan 0.000 0.594 205 S N 0.773 116.622 115.700 0.248 0.000 2.359 205 S HA -0.215 4.262 4.470 0.012 0.000 0.224 205 S C 2.290 176.982 174.600 0.154 0.000 1.035 205 S CA 1.646 59.986 58.200 0.234 0.000 1.018 205 S CB -0.076 63.222 63.200 0.164 0.000 0.876 205 S HN 0.330 nan 8.310 nan 0.000 0.448 206 R N 0.659 121.219 120.500 0.101 0.000 2.073 206 R HA 0.040 4.387 4.340 0.012 0.000 0.234 206 R C 2.727 178.926 176.300 -0.168 0.000 1.134 206 R CA 1.424 57.565 56.100 0.069 0.000 0.952 206 R CB -0.665 29.745 30.300 0.183 0.000 0.850 206 R HN 0.509 nan 8.270 nan 0.000 0.433 207 A N 0.140 122.745 122.820 -0.359 0.000 1.933 207 A HA -0.212 4.115 4.320 0.012 0.000 0.218 207 A C 1.995 179.405 177.584 -0.290 0.000 1.175 207 A CA 1.187 52.739 52.037 -0.807 0.000 0.628 207 A CB -0.717 18.002 19.000 -0.469 0.000 0.814 207 A HN 0.464 nan 8.150 nan 0.000 0.444 208 Y N 0.736 120.979 120.300 -0.095 0.000 2.145 208 Y HA -0.273 4.284 4.550 0.012 0.000 0.286 208 Y C 2.534 178.385 175.900 -0.083 0.000 1.145 208 Y CA 2.350 60.447 58.100 -0.006 0.000 1.148 208 Y CB -0.445 38.092 38.460 0.128 0.000 0.981 208 Y HN 0.453 nan 8.280 nan 0.000 0.507 209 Q N -0.208 119.578 119.800 -0.022 0.000 2.096 209 Q HA -0.238 4.110 4.340 0.012 0.000 0.204 209 Q C 2.503 178.408 176.000 -0.158 0.000 0.982 209 Q CA 1.583 57.329 55.803 -0.095 0.000 0.850 209 Q CB -0.423 28.314 28.738 -0.000 0.000 0.901 209 Q HN 0.624 nan 8.270 nan 0.000 0.422 210 A N 0.908 123.630 122.820 -0.162 0.000 1.855 210 A HA -0.131 4.197 4.320 0.012 0.000 0.215 210 A C 2.053 179.531 177.584 -0.177 0.000 1.191 210 A CA 1.060 53.023 52.037 -0.124 0.000 0.613 210 A CB -0.651 18.300 19.000 -0.081 0.000 0.829 210 A HN 0.287 nan 8.150 nan 0.000 0.442 211 L N -0.712 120.379 121.223 -0.221 0.000 2.201 211 L HA -0.126 4.221 4.340 0.012 0.000 0.212 211 L C 2.884 179.581 176.870 -0.288 0.000 1.105 211 L CA 0.758 55.469 54.840 -0.214 0.000 0.775 211 L CB -0.475 41.510 42.059 -0.123 0.000 0.913 211 L HN 0.449 nan 8.230 nan 0.000 0.440 212 A N 0.034 122.604 122.820 -0.417 0.000 2.121 212 A HA -0.151 4.177 4.320 0.012 0.000 0.218 212 A C 2.417 179.853 177.584 -0.247 0.000 1.154 212 A CA 1.480 53.262 52.037 -0.424 0.000 0.679 212 A CB -0.435 18.198 19.000 -0.611 0.000 0.795 212 A HN 0.511 nan 8.150 nan 0.000 0.458 213 S N -0.847 114.725 115.700 -0.213 0.000 2.561 213 S HA 0.202 4.680 4.470 0.012 0.000 0.225 213 S C 0.528 175.023 174.600 -0.176 0.000 0.977 213 S CA -0.016 58.086 58.200 -0.163 0.000 0.926 213 S CB -0.444 62.675 63.200 -0.136 0.000 0.769 213 S HN 0.402 nan 8.310 nan 0.000 0.533 214 I N 2.510 122.947 120.570 -0.222 0.000 2.359 214 I HA 0.272 4.450 4.170 0.012 0.000 0.294 214 I C 0.082 176.107 176.117 -0.153 0.000 0.987 214 I CA -0.741 60.416 61.300 -0.238 0.000 1.225 214 I CB 1.272 39.027 38.000 -0.408 0.000 1.366 214 I HN 0.024 nan 8.210 nan 0.000 0.466 215 N N 6.773 125.410 118.700 -0.105 0.000 3.254 215 N HA 0.089 4.837 4.740 0.012 0.000 0.308 215 N C -1.027 174.449 175.510 -0.058 0.000 1.281 215 N CA 0.202 53.210 53.050 -0.070 0.000 1.212 215 N CB -0.070 38.386 38.487 -0.052 0.000 1.478 215 N HN 0.342 nan 8.380 nan 0.000 0.548 216 K N 0.851 121.215 120.400 -0.060 0.000 2.469 216 K HA 0.510 4.837 4.320 0.012 0.000 0.254 216 K C -2.743 173.847 176.600 -0.018 0.000 0.939 216 K CA -1.897 54.359 56.287 -0.051 0.000 0.812 216 K CB 1.601 34.090 32.500 -0.018 0.000 1.301 216 K HN 0.076 nan 8.250 nan 0.000 0.433 217 P HA 0.301 nan 4.420 nan 0.000 0.272 217 P C -0.377 177.033 177.300 0.184 0.000 1.230 217 P CA -0.221 62.940 63.100 0.102 0.000 0.788 217 P CB 0.523 32.319 31.700 0.159 0.000 0.949 218 I N 1.815 122.493 120.570 0.180 0.000 2.474 218 I HA 0.419 4.596 4.170 0.012 0.000 0.294 218 I C 0.029 176.233 176.117 0.145 0.000 1.005 218 I CA -0.769 60.636 61.300 0.174 0.000 1.113 218 I CB 1.450 39.560 38.000 0.182 0.000 1.289 218 I HN 0.096 nan 8.210 nan 0.000 0.436 219 I N 5.902 126.538 120.570 0.109 0.000 2.404 219 I HA 0.310 4.488 4.170 0.012 0.000 0.293 219 I C -0.211 175.941 176.117 0.059 0.000 0.992 219 I CA -0.787 60.550 61.300 0.060 0.000 1.149 219 I CB 1.841 39.849 38.000 0.013 0.000 1.315 219 I HN 0.307 nan 8.210 nan 0.000 0.446 220 I N 5.924 126.481 120.570 -0.021 0.000 2.311 220 I HA 0.111 4.289 4.170 0.012 0.000 0.297 220 I C 1.348 177.492 176.117 0.045 0.000 1.131 220 I CA 0.377 61.616 61.300 -0.103 0.000 1.289 220 I CB 0.309 38.020 38.000 -0.481 0.000 1.446 220 I HN 0.735 nan 8.210 nan 0.000 0.524 221 A N 6.173 129.065 122.820 0.121 0.000 2.016 221 A HA 0.054 4.382 4.320 0.012 0.000 0.217 221 A C 0.754 178.463 177.584 0.208 0.000 1.162 221 A CA 0.739 52.846 52.037 0.117 0.000 0.662 221 A CB 0.140 19.201 19.000 0.101 0.000 0.812 221 A HN 0.690 nan 8.150 nan 0.000 0.450 222 E N -1.070 119.287 120.200 0.261 0.000 2.278 222 E HA 0.547 4.904 4.350 0.012 0.000 0.272 222 E C -1.390 175.278 176.600 0.112 0.000 0.890 222 E CA -0.510 56.031 56.400 0.236 0.000 0.770 222 E CB 1.806 31.631 29.700 0.209 0.000 1.212 222 E HN 0.462 nan 8.360 nan 0.000 0.415 223 F N 0.663 120.421 119.950 -0.320 0.000 2.631 223 F HA 0.928 5.462 4.527 0.012 0.000 0.308 223 F C -1.283 173.885 175.800 -1.053 0.000 1.097 223 F CA -0.842 56.844 58.000 -0.524 0.000 0.952 223 F CB 1.579 40.580 39.000 0.002 0.000 1.307 223 F HN 0.581 nan 8.300 nan 0.000 0.450 224 A N 1.440 123.479 122.820 -1.301 0.000 2.540 224 A HA 0.746 5.073 4.320 0.012 0.000 0.291 224 A C -1.742 175.294 177.584 -0.914 0.000 1.083 224 A CA -0.359 50.666 52.037 -1.687 0.000 0.650 224 A CB 1.252 19.521 19.000 -1.218 0.000 1.292 224 A HN 1.248 nan 8.150 nan 0.000 0.435 225 S N -0.798 114.577 115.700 -0.542 0.000 2.548 225 S HA 0.769 5.246 4.470 0.012 0.000 0.286 225 S C 0.018 174.590 174.600 -0.046 0.000 1.098 225 S CA 0.226 58.056 58.200 -0.616 0.000 0.930 225 S CB 1.457 63.825 63.200 -1.386 0.000 1.070 225 S HN 2.223 nan 8.310 nan 0.000 0.480 226 A N 2.347 125.070 122.820 -0.163 0.000 2.296 226 A HA 0.517 4.845 4.320 0.012 0.000 0.264 226 A C 0.924 178.538 177.584 0.050 0.000 1.097 226 A CA -0.180 51.754 52.037 -0.172 0.000 0.811 226 A CB 0.108 18.979 19.000 -0.215 0.000 1.072 226 A HN 0.918 nan 8.150 nan 0.000 0.495 227 E N -0.314 119.940 120.200 0.091 0.000 2.250 227 E HA 0.048 4.405 4.350 0.012 0.000 0.192 227 E C 0.057 176.803 176.600 0.243 0.000 0.986 227 E CA 0.436 56.952 56.400 0.193 0.000 0.849 227 E CB 0.046 29.799 29.700 0.089 0.000 0.797 227 E HN 0.500 nan 8.360 nan 0.000 0.482 228 I N 0.870 121.563 120.570 0.205 0.000 2.371 228 I HA 0.183 4.360 4.170 0.012 0.000 0.290 228 I C 1.285 177.550 176.117 0.248 0.000 1.028 228 I CA 0.380 61.764 61.300 0.141 0.000 1.345 228 I CB 0.621 38.654 38.000 0.056 0.000 1.407 228 I HN 0.212 nan 8.210 nan 0.000 0.501 229 G N 4.197 113.042 108.800 0.074 0.000 2.184 229 G HA2 -0.035 3.932 3.960 0.012 0.000 0.206 229 G HA3 -0.035 3.932 3.960 0.012 0.000 0.206 229 G C 0.305 174.925 174.900 -0.467 0.000 0.995 229 G CA -0.160 44.959 45.100 0.032 0.000 0.651 229 G HN 1.224 nan 8.290 nan 0.000 0.511 230 G N -0.723 107.491 108.800 -0.977 0.000 2.341 230 G HA2 0.504 4.472 3.960 0.012 0.000 0.299 230 G HA3 0.504 4.472 3.960 0.012 0.000 0.299 230 G C -1.745 172.603 174.900 -0.920 0.000 1.274 230 G CA 0.193 44.300 45.100 -1.655 0.000 0.853 230 G HN 0.900 nan 8.290 nan 0.000 0.493 231 N N 0.237 118.619 118.700 -0.530 0.000 2.546 231 N HA 0.213 4.960 4.740 0.012 0.000 0.238 231 N C 0.881 176.628 175.510 0.395 0.000 0.984 231 N CA -0.498 52.554 53.050 0.003 0.000 0.935 231 N CB 1.669 40.177 38.487 0.034 0.000 1.122 231 N HN 0.652 nan 8.380 nan 0.000 0.510 232 K N 3.108 123.780 120.400 0.453 0.000 2.148 232 K HA -0.039 4.289 4.320 0.012 0.000 0.204 232 K C 1.485 178.384 176.600 0.498 0.000 1.050 232 K CA 1.219 57.845 56.287 0.565 0.000 0.942 232 K CB 0.051 32.789 32.500 0.396 0.000 0.724 232 K HN 0.525 nan 8.250 nan 0.000 0.446 233 A N 1.760 124.785 122.820 0.341 0.000 1.865 233 A HA -0.216 4.112 4.320 0.012 0.000 0.217 233 A C 2.174 179.948 177.584 0.317 0.000 1.191 233 A CA 1.765 53.973 52.037 0.284 0.000 0.623 233 A CB -0.661 18.448 19.000 0.182 0.000 0.826 233 A HN 0.426 nan 8.150 nan 0.000 0.444 234 R N -1.994 118.692 120.500 0.310 0.000 2.096 234 R HA -0.210 4.138 4.340 0.012 0.000 0.235 234 R C 2.021 178.556 176.300 0.391 0.000 1.127 234 R CA 1.708 57.981 56.100 0.289 0.000 0.968 234 R CB -0.424 30.019 30.300 0.239 0.000 0.861 234 R HN 0.716 nan 8.270 nan 0.000 0.440 235 W N 1.056 122.568 121.300 0.353 0.000 2.338 235 W HA -0.186 4.481 4.660 0.012 0.000 0.304 235 W C 1.677 178.399 176.519 0.339 0.000 1.212 235 W CA 1.690 59.272 57.345 0.395 0.000 1.264 235 W CB -0.151 29.604 29.460 0.492 0.000 1.142 235 W HN 0.050 nan 8.180 nan 0.000 0.512 236 I N -0.354 120.660 120.570 0.740 0.000 2.179 236 I HA -0.356 3.821 4.170 0.012 0.000 0.242 236 I C 2.380 178.692 176.117 0.325 0.000 1.088 236 I CA 1.871 63.535 61.300 0.607 0.000 1.357 236 I CB -1.064 37.273 38.000 0.561 0.000 1.051 236 I HN -0.106 nan 8.210 nan 0.000 0.409 237 T N 0.145 114.841 114.554 0.238 0.000 2.684 237 T HA -0.213 4.145 4.350 0.012 0.000 0.267 237 T C 1.752 176.492 174.700 0.067 0.000 1.036 237 T CA 1.536 63.716 62.100 0.133 0.000 1.148 237 T CB -0.316 68.619 68.868 0.112 0.000 0.863 237 T HN 0.411 nan 8.240 nan 0.000 0.436 238 E N 0.864 121.090 120.200 0.042 0.000 2.150 238 E HA -0.035 4.323 4.350 0.012 0.000 0.193 238 E C 2.563 179.029 176.600 -0.224 0.000 0.985 238 E CA 0.821 57.192 56.400 -0.049 0.000 0.814 238 E CB -0.206 29.488 29.700 -0.011 0.000 0.752 238 E HN 0.484 nan 8.360 nan 0.000 0.466 239 A N 0.691 123.288 122.820 -0.373 0.000 1.877 239 A HA -0.198 4.130 4.320 0.012 0.000 0.216 239 A C 1.866 178.937 177.584 -0.854 0.000 1.186 239 A CA 1.295 52.821 52.037 -0.852 0.000 0.620 239 A CB -0.851 17.664 19.000 -0.808 0.000 0.822 239 A HN 0.275 nan 8.150 nan 0.000 0.443 240 Y N 0.447 120.523 120.300 -0.372 0.000 2.242 240 Y HA -0.167 4.391 4.550 0.012 0.000 0.291 240 Y C 2.526 178.272 175.900 -0.256 0.000 1.137 240 Y CA 1.405 59.321 58.100 -0.307 0.000 1.181 240 Y CB -0.130 38.218 38.460 -0.186 0.000 0.989 240 Y HN 0.318 nan 8.280 nan 0.000 0.527 241 N N -0.538 118.126 118.700 -0.060 0.000 2.120 241 N HA -0.154 4.593 4.740 0.012 0.000 0.188 241 N C 1.937 177.392 175.510 -0.091 0.000 1.024 241 N CA 1.569 54.588 53.050 -0.051 0.000 0.852 241 N CB -0.513 37.961 38.487 -0.023 0.000 1.003 241 N HN 0.188 nan 8.380 nan 0.000 0.424 242 S N 1.175 116.768 115.700 -0.179 0.000 2.356 242 S HA 0.006 4.483 4.470 0.012 0.000 0.223 242 S C 2.122 176.663 174.600 -0.098 0.000 1.032 242 S CA 0.599 58.735 58.200 -0.106 0.000 1.005 242 S CB -0.203 62.925 63.200 -0.119 0.000 0.867 242 S HN 0.268 nan 8.310 nan 0.000 0.449 243 I N 1.443 121.761 120.570 -0.420 0.000 2.151 243 I HA -0.270 3.908 4.170 0.012 0.000 0.243 243 I C 2.740 178.809 176.117 -0.081 0.000 1.080 243 I CA 1.519 62.607 61.300 -0.353 0.000 1.339 243 I CB -0.330 37.329 38.000 -0.569 0.000 1.039 243 I HN 0.261 nan 8.210 nan 0.000 0.409 244 R N 0.791 121.256 120.500 -0.059 0.000 2.075 244 R HA -0.176 4.171 4.340 0.012 0.000 0.232 244 R C 2.345 178.657 176.300 0.019 0.000 1.126 244 R CA 2.240 58.341 56.100 0.002 0.000 0.963 244 R CB -0.359 29.946 30.300 0.009 0.000 0.858 244 R HN 0.488 nan 8.270 nan 0.000 0.435 245 T N -3.298 111.266 114.554 0.017 0.000 2.976 245 T HA 0.147 4.504 4.350 0.012 0.000 0.257 245 T C 1.581 176.293 174.700 0.020 0.000 1.051 245 T CA 0.982 63.095 62.100 0.022 0.000 1.141 245 T CB 0.273 69.152 68.868 0.018 0.000 0.881 245 T HN 0.179 nan 8.240 nan 0.000 0.461 246 S N -0.600 115.120 115.700 0.034 0.000 2.687 246 S HA 0.337 4.814 4.470 0.012 0.000 0.247 246 S C -0.457 173.962 174.600 -0.301 0.000 1.050 246 S CA -0.638 57.520 58.200 -0.071 0.000 1.063 246 S CB 0.188 63.351 63.200 -0.062 0.000 1.039 246 S HN 0.579 nan 8.310 nan 0.000 0.580 247 Y N 3.091 123.242 120.300 -0.248 0.000 2.525 247 Y HA 0.253 4.811 4.550 0.012 0.000 0.365 247 Y C 1.092 176.962 175.900 -0.050 0.000 0.929 247 Y CA -0.969 56.866 58.100 -0.442 0.000 1.196 247 Y CB -0.287 37.828 38.460 -0.574 0.000 1.232 247 Y HN 0.232 nan 8.280 nan 0.000 0.613 248 N N -0.497 118.295 118.700 0.153 0.000 2.550 248 N HA -0.122 4.625 4.740 0.012 0.000 0.186 248 N C 0.906 176.522 175.510 0.178 0.000 1.110 248 N CA 0.830 53.964 53.050 0.141 0.000 0.912 248 N CB 0.030 38.572 38.487 0.093 0.000 0.968 248 N HN 0.300 nan 8.380 nan 0.000 0.448 249 K N -0.107 120.461 120.400 0.280 0.000 2.418 249 K HA 0.132 4.459 4.320 0.012 0.000 0.195 249 K C -0.228 176.511 176.600 0.231 0.000 1.035 249 K CA 0.055 56.471 56.287 0.214 0.000 1.003 249 K CB 0.401 32.981 32.500 0.133 0.000 0.793 249 K HN 0.043 nan 8.250 nan 0.000 0.494 250 V N 2.833 122.912 119.914 0.276 0.000 2.521 250 V HA -0.039 4.089 4.120 0.012 0.000 0.286 250 V C 0.997 177.169 176.094 0.129 0.000 1.034 250 V CA 0.201 62.613 62.300 0.187 0.000 1.045 250 V CB 0.680 32.575 31.823 0.120 0.000 0.974 250 V HN 0.215 nan 8.190 nan 0.000 0.480 251 I N 2.406 123.054 120.570 0.129 0.000 4.057 251 I HA 0.730 4.908 4.170 0.012 0.000 0.334 251 I C 0.622 176.820 176.117 0.134 0.000 1.308 251 I CA 0.185 61.566 61.300 0.135 0.000 1.125 251 I CB 0.154 38.257 38.000 0.173 0.000 1.034 251 I HN 0.478 nan 8.210 nan 0.000 0.401 252 A N 0.897 123.784 122.820 0.113 0.000 2.589 252 A HA 0.915 5.242 4.320 0.012 0.000 0.296 252 A C -1.196 176.435 177.584 0.077 0.000 1.062 252 A CA -0.063 52.053 52.037 0.131 0.000 0.686 252 A CB 1.038 20.164 19.000 0.211 0.000 1.282 252 A HN 0.544 nan 8.150 nan 0.000 0.404 253 A N 1.098 123.992 122.820 0.123 0.000 2.335 253 A HA 0.671 4.999 4.320 0.012 0.000 0.304 253 A C -1.093 176.735 177.584 0.405 0.000 1.118 253 A CA -0.443 51.656 52.037 0.104 0.000 0.757 253 A CB 1.098 20.103 19.000 0.007 0.000 1.188 253 A HN 1.475 nan 8.150 nan 0.000 0.460 254 V N 3.871 124.064 119.914 0.464 0.000 2.325 254 V HA 0.233 4.360 4.120 0.012 0.000 0.280 254 V C -0.106 176.399 176.094 0.685 0.000 1.016 254 V CA -0.790 61.804 62.300 0.490 0.000 0.818 254 V CB 0.877 32.861 31.823 0.268 0.000 1.019 254 V HN 0.927 nan 8.190 nan 0.000 0.434 255 W N 4.982 126.552 121.300 0.450 0.000 2.137 255 W HA 0.328 4.995 4.660 0.013 0.000 0.344 255 W C -0.836 175.873 176.519 0.316 0.000 1.286 255 W CA -0.290 57.170 57.345 0.191 0.000 1.240 255 W CB 1.014 30.525 29.460 0.086 0.000 1.141 255 W HN 0.518 nan 8.180 nan 0.000 0.579 256 F N 5.848 125.691 119.950 -0.178 0.000 2.293 256 F HA 0.172 4.706 4.527 0.012 0.000 0.370 256 F C -0.057 175.941 175.800 0.330 0.000 1.090 256 F CA -0.551 57.537 58.000 0.145 0.000 1.133 256 F CB -0.101 38.888 39.000 -0.018 0.000 1.360 256 F HN 0.226 nan 8.300 nan 0.000 0.489 257 H N 6.041 125.225 119.070 0.190 0.000 2.690 257 H HA 0.370 4.934 4.556 0.012 0.000 0.289 257 H C -1.018 174.335 175.328 0.041 0.000 1.089 257 H CA 0.001 56.215 56.048 0.277 0.000 1.299 257 H CB 0.807 30.684 29.762 0.190 0.000 1.405 257 H HN 0.824 nan 8.280 nan 0.000 0.463 258 E N 4.296 124.471 120.200 -0.042 0.000 2.380 258 E HA 0.101 4.459 4.350 0.012 0.000 0.281 258 E C -1.621 175.028 176.600 0.081 0.000 0.999 258 E CA -0.701 55.704 56.400 0.008 0.000 0.800 258 E CB 1.424 31.171 29.700 0.079 0.000 1.228 258 E HN 0.539 nan 8.360 nan 0.000 0.436 259 N N 2.608 121.322 118.700 0.023 0.000 2.703 259 N HA 0.262 5.009 4.740 0.012 0.000 0.283 259 N C -0.643 174.877 175.510 0.017 0.000 1.851 259 N CA -0.061 52.984 53.050 -0.009 0.000 0.826 259 N CB 0.573 39.027 38.487 -0.055 0.000 1.239 259 N HN 0.421 nan 8.380 nan 0.000 0.495 260 K N -0.344 120.097 120.400 0.068 0.000 2.168 260 K HA 0.211 4.539 4.320 0.012 0.000 0.201 260 K C 0.559 177.180 176.600 0.035 0.000 1.049 260 K CA 0.793 57.119 56.287 0.065 0.000 0.974 260 K CB 0.880 33.447 32.500 0.112 0.000 0.792 260 K HN 0.328 nan 8.250 nan 0.000 0.463 261 E N -0.301 119.915 120.200 0.028 0.000 2.872 261 E HA 0.108 4.465 4.350 0.012 0.000 0.221 261 E C -0.221 176.299 176.600 -0.133 0.000 1.119 261 E CA -0.096 56.294 56.400 -0.017 0.000 1.048 261 E CB 0.522 30.246 29.700 0.040 0.000 2.574 261 E HN -0.098 nan 8.360 nan 0.000 0.568 262 T N 2.008 116.399 114.554 -0.271 0.000 2.919 262 T HA 0.045 4.403 4.350 0.012 0.000 0.302 262 T C -0.386 173.878 174.700 -0.727 0.000 1.031 262 T CA 0.011 61.730 62.100 -0.634 0.000 1.127 262 T CB 0.588 68.713 68.868 -1.238 0.000 0.952 262 T HN 0.053 nan 8.240 nan 0.000 0.540 263 D N 1.818 121.912 120.400 -0.511 0.000 2.483 263 D HA 0.125 4.773 4.640 0.012 0.000 0.220 263 D C 0.039 176.204 176.300 -0.224 0.000 1.173 263 D CA -0.528 53.302 54.000 -0.283 0.000 0.964 263 D CB 0.051 40.767 40.800 -0.139 0.000 1.046 263 D HN 0.633 nan 8.370 nan 0.000 0.517 264 W N 2.501 123.835 121.300 0.056 0.000 2.905 264 W HA 0.105 4.773 4.660 0.012 0.000 0.251 264 W C 1.246 177.947 176.519 0.303 0.000 1.305 264 W CA -0.687 56.732 57.345 0.123 0.000 1.465 264 W CB 0.143 29.705 29.460 0.170 0.000 1.122 264 W HN -0.017 nan 8.180 nan 0.000 0.659 265 R N 1.643 122.321 120.500 0.298 0.000 2.697 265 R HA -0.040 4.307 4.340 0.012 0.000 0.265 265 R C 1.643 178.147 176.300 0.340 0.000 1.009 265 R CA 0.247 56.449 56.100 0.169 0.000 1.099 265 R CB 0.338 30.536 30.300 -0.170 0.000 0.965 265 R HN 0.262 nan 8.270 nan 0.000 0.428 266 I N -0.115 120.623 120.570 0.280 0.000 2.454 266 I HA -0.215 3.962 4.170 0.012 0.000 0.254 266 I C 0.841 176.912 176.117 -0.078 0.000 1.156 266 I CA 1.337 62.464 61.300 -0.289 0.000 1.433 266 I CB -0.278 37.153 38.000 -0.947 0.000 1.082 266 I HN 0.516 nan 8.210 nan 0.000 0.432 267 N N 1.286 120.018 118.700 0.054 0.000 2.458 267 N HA 0.030 4.778 4.740 0.012 0.000 0.274 267 N C 1.053 176.594 175.510 0.052 0.000 1.242 267 N CA 0.340 53.412 53.050 0.037 0.000 0.904 267 N CB -0.131 38.370 38.487 0.024 0.000 1.206 267 N HN 0.476 nan 8.380 nan 0.000 0.510 268 S N -0.794 114.947 115.700 0.068 0.000 2.442 268 S HA -0.052 4.425 4.470 0.012 0.000 0.236 268 S C 0.788 175.414 174.600 0.043 0.000 1.007 268 S CA 0.516 58.745 58.200 0.049 0.000 0.965 268 S CB -0.449 62.790 63.200 0.065 0.000 0.773 268 S HN 0.576 nan 8.310 nan 0.000 0.504 269 S N -0.814 114.917 115.700 0.052 0.000 2.596 269 S HA 0.592 5.070 4.470 0.012 0.000 0.270 269 S C -2.969 171.653 174.600 0.038 0.000 1.155 269 S CA -1.340 56.885 58.200 0.042 0.000 0.827 269 S CB 1.291 64.522 63.200 0.051 0.000 1.130 269 S HN -0.068 nan 8.310 nan 0.000 0.467 270 P HA -0.125 nan 4.420 nan 0.000 0.216 270 P C 1.563 178.882 177.300 0.032 0.000 1.150 270 P CA 1.471 64.584 63.100 0.021 0.000 0.837 270 P CB 0.035 31.743 31.700 0.015 0.000 0.786 271 E N 0.320 120.548 120.200 0.046 0.000 2.072 271 E HA -0.173 4.185 4.350 0.012 0.000 0.191 271 E C 1.904 178.557 176.600 0.087 0.000 0.985 271 E CA 1.481 57.918 56.400 0.062 0.000 0.801 271 E CB -0.915 28.828 29.700 0.072 0.000 0.750 271 E HN 0.075 nan 8.360 nan 0.000 0.452 272 A N 1.747 124.630 122.820 0.104 0.000 1.883 272 A HA -0.158 4.169 4.320 0.012 0.000 0.217 272 A C 2.290 179.933 177.584 0.098 0.000 1.186 272 A CA 1.618 53.736 52.037 0.135 0.000 0.624 272 A CB -0.795 18.292 19.000 0.146 0.000 0.822 272 A HN 0.369 nan 8.150 nan 0.000 0.444 273 L N -0.253 120.998 121.223 0.047 0.000 2.046 273 L HA -0.061 4.287 4.340 0.012 0.000 0.208 273 L C 2.658 179.547 176.870 0.031 0.000 1.077 273 L CA 2.294 57.139 54.840 0.009 0.000 0.747 273 L CB -0.838 41.206 42.059 -0.025 0.000 0.896 273 L HN 0.340 nan 8.230 nan 0.000 0.432 274 A N -0.531 122.307 122.820 0.029 0.000 1.933 274 A HA -0.084 4.244 4.320 0.012 0.000 0.218 274 A C 2.444 180.044 177.584 0.027 0.000 1.175 274 A CA 1.765 53.813 52.037 0.018 0.000 0.628 274 A CB -1.142 17.868 19.000 0.017 0.000 0.814 274 A HN 0.586 nan 8.150 nan 0.000 0.444 275 A N -1.728 121.131 122.820 0.064 0.000 1.898 275 A HA -0.096 4.232 4.320 0.012 0.000 0.216 275 A C 2.133 179.741 177.584 0.039 0.000 1.181 275 A CA 1.585 53.666 52.037 0.073 0.000 0.620 275 A CB -0.763 18.321 19.000 0.139 0.000 0.819 275 A HN 0.650 nan 8.150 nan 0.000 0.442 276 Y N 0.365 120.634 120.300 -0.052 0.000 2.145 276 Y HA -0.199 4.359 4.550 0.012 0.000 0.286 276 Y C 2.616 178.412 175.900 -0.174 0.000 1.145 276 Y CA 2.105 60.127 58.100 -0.129 0.000 1.148 276 Y CB -0.183 38.138 38.460 -0.231 0.000 0.981 276 Y HN 0.247 nan 8.280 nan 0.000 0.507 277 R N -0.086 120.404 120.500 -0.016 0.000 2.081 277 R HA -0.201 4.147 4.340 0.012 0.000 0.235 277 R C 2.320 178.536 176.300 -0.141 0.000 1.131 277 R CA 1.732 57.783 56.100 -0.082 0.000 0.960 277 R CB -0.379 29.891 30.300 -0.051 0.000 0.856 277 R HN 0.468 nan 8.270 nan 0.000 0.436 278 E N 0.585 120.716 120.200 -0.114 0.000 2.072 278 E HA -0.176 4.181 4.350 0.012 0.000 0.191 278 E C 1.916 178.411 176.600 -0.175 0.000 0.985 278 E CA 1.090 57.423 56.400 -0.111 0.000 0.801 278 E CB 0.001 29.665 29.700 -0.060 0.000 0.750 278 E HN 0.361 nan 8.360 nan 0.000 0.452 279 A N 1.889 124.556 122.820 -0.255 0.000 1.877 279 A HA -0.160 4.167 4.320 0.012 0.000 0.216 279 A C 2.282 179.542 177.584 -0.540 0.000 1.186 279 A CA 1.618 53.436 52.037 -0.366 0.000 0.620 279 A CB -0.901 17.844 19.000 -0.424 0.000 0.822 279 A HN 0.547 nan 8.150 nan 0.000 0.443 280 I N -2.528 117.633 120.570 -0.681 0.000 2.676 280 I HA 0.036 4.214 4.170 0.012 0.000 0.259 280 I C 2.002 177.956 176.117 -0.273 0.000 1.194 280 I CA 1.304 62.269 61.300 -0.558 0.000 1.473 280 I CB -0.786 36.907 38.000 -0.511 0.000 1.096 280 I HN 0.156 nan 8.210 nan 0.000 0.443 281 G N 1.023 109.693 108.800 -0.217 0.000 2.509 281 G HA2 -0.051 3.917 3.960 0.012 0.000 0.218 281 G HA3 -0.051 3.917 3.960 0.012 0.000 0.218 281 G C 1.669 176.504 174.900 -0.110 0.000 1.124 281 G CA 0.609 45.629 45.100 -0.132 0.000 0.776 281 G HN 0.588 nan 8.290 nan 0.000 0.547 282 A N -0.172 122.570 122.820 -0.129 0.000 2.168 282 A HA 0.393 4.720 4.320 0.012 0.000 0.215 282 A C 1.084 178.627 177.584 -0.068 0.000 1.152 282 A CA 0.077 52.062 52.037 -0.087 0.000 0.716 282 A CB -0.103 18.847 19.000 -0.083 0.000 0.794 282 A HN 0.322 nan 8.150 nan 0.000 0.465 283 L N 0.534 121.710 121.223 -0.079 0.000 2.326 283 L HA 0.232 4.580 4.340 0.012 0.000 0.278 283 L C 0.597 177.429 176.870 -0.063 0.000 1.092 283 L CA -0.596 54.222 54.840 -0.038 0.000 0.810 283 L CB 0.893 42.945 42.059 -0.012 0.000 1.153 283 L HN 0.363 nan 8.230 nan 0.000 0.439 284 E N 1.649 121.798 120.200 -0.085 0.000 2.568 284 E HA -0.185 4.172 4.350 0.012 0.000 0.262 284 E C -0.452 175.896 176.600 -0.420 0.000 0.961 284 E CA -0.030 56.249 56.400 -0.202 0.000 0.945 284 E CB 0.389 29.972 29.700 -0.195 0.000 0.924 284 E HN 0.446 nan 8.360 nan 0.000 0.467 285 H N 4.013 122.874 119.070 -0.349 0.000 2.767 285 H HA 0.070 4.634 4.556 0.013 0.000 0.316 285 H C -0.877 174.223 175.328 -0.381 0.000 1.059 285 H CA -0.126 55.745 56.048 -0.295 0.000 1.461 285 H CB 0.344 30.036 29.762 -0.116 0.000 1.475 285 H HN 0.376 nan 8.280 nan 0.000 0.531 286 H N 4.830 123.634 119.070 -0.444 0.000 2.691 286 H HA 0.071 4.634 4.556 0.013 0.000 0.281 286 H C -0.285 174.772 175.328 -0.451 0.000 1.121 286 H CA -0.633 55.223 56.048 -0.320 0.000 1.254 286 H CB -0.225 29.456 29.762 -0.135 0.000 1.390 286 H HN 0.758 nan 8.280 nan 0.000 0.491 287 H N 2.780 121.606 119.070 -0.407 0.000 3.004 287 H HA -0.006 4.558 4.556 0.013 0.000 0.316 287 H C -0.229 175.095 175.328 -0.007 0.000 1.014 287 H CA 0.368 56.312 56.048 -0.174 0.000 1.454 287 H CB 0.284 30.049 29.762 0.005 0.000 1.472 287 H HN 0.572 nan 8.280 nan 0.000 0.571 288 H N 4.521 123.223 119.070 -0.612 0.000 2.463 288 H HA 0.289 4.852 4.556 0.012 0.000 0.332 288 H C -1.059 173.974 175.328 -0.492 0.000 1.127 288 H CA -0.686 55.095 56.048 -0.445 0.000 1.238 288 H CB 0.777 30.344 29.762 -0.324 0.000 1.478 288 H HN 0.872 nan 8.280 nan 0.000 0.499 289 H N 2.398 120.747 119.070 -1.203 0.000 3.046 289 H HA 0.226 4.789 4.556 0.013 0.000 0.363 289 H C -0.757 174.053 175.328 -0.864 0.000 1.203 289 H CA -0.490 55.082 56.048 -0.794 0.000 1.169 289 H CB 1.133 30.722 29.762 -0.288 0.000 1.851 289 H HN 0.743 nan 8.280 nan 0.000 0.546 290 H N 0.000 118.737 119.070 -0.555 0.000 2.539 290 H HA 0.000 4.563 4.556 0.012 0.000 0.296 290 H CA 0.000 55.934 56.048 -0.189 0.000 1.023 290 H CB 0.000 29.690 29.762 -0.121 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496