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 2dvy_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIHLTSVEAS VSFENGKIVV RLPITRPTSK IRVKKIENGV GIPVSTRKKS DATA SEQUENCE FPSDENLRDY YIEWQISYAR DGKYDYELSR MVRLAHEHGI LTYNDIYELL DATA SEQUENCE KFADDVKSYL EDKGIRREST NEELYGFNIY EDVYPVAKKE LPSGEFIGIV DATA SEQUENCE LKHXXXXXGY QSMVYVCIPL TNVEPSLAGR VARRNEVVKY EVPVDLMKEL DATA SEQUENCE LKAFIIASET HKNDIVKFLR SII 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.069 176.300 -0.385 0.000 1.140 1 M CA 0.000 55.188 55.300 -0.187 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 I N 1.698 122.094 120.570 -0.289 0.000 2.836 2 I HA 0.226 4.396 4.170 0.001 0.000 0.285 2 I C -0.811 175.075 176.117 -0.385 0.000 1.174 2 I CA 0.586 61.706 61.300 -0.301 0.000 1.405 2 I CB 0.455 38.381 38.000 -0.123 0.000 1.385 2 I HN 0.257 nan 8.210 nan 0.000 0.594 3 H N 5.715 124.784 119.070 -0.003 0.000 2.637 3 H HA 0.375 4.932 4.556 0.001 0.000 0.363 3 H C -0.595 174.732 175.328 -0.002 0.000 1.131 3 H CA -0.941 55.106 56.048 -0.002 0.000 1.183 3 H CB 2.070 31.831 29.762 -0.002 0.000 1.637 3 H HN 0.723 nan 8.280 nan 0.000 0.531 4 L N 1.697 122.998 121.223 0.129 0.000 2.514 4 L HA 0.252 4.593 4.340 0.001 0.000 0.280 4 L C 0.200 177.102 176.870 0.054 0.000 1.223 4 L CA 1.050 55.930 54.840 0.066 0.000 0.864 4 L CB 0.394 42.480 42.059 0.045 0.000 1.118 4 L HN 0.718 nan 8.230 nan 0.000 0.494 5 T N 2.498 117.074 114.554 0.035 0.000 2.893 5 T HA 0.483 4.833 4.350 0.001 0.000 0.337 5 T C -1.300 173.411 174.700 0.019 0.000 1.587 5 T CA -0.122 61.994 62.100 0.027 0.000 1.066 5 T CB 0.984 69.871 68.868 0.031 0.000 1.414 5 T HN 0.915 nan 8.240 nan 0.000 0.488 6 S N 2.080 117.790 115.700 0.017 0.000 2.472 6 S HA 0.682 5.152 4.470 0.001 0.000 0.303 6 S C -0.297 174.313 174.600 0.017 0.000 1.099 6 S CA -0.681 57.529 58.200 0.017 0.000 1.077 6 S CB 1.261 64.472 63.200 0.018 0.000 1.031 6 S HN 0.687 nan 8.310 nan 0.000 0.487 7 V N 4.121 124.042 119.914 0.013 0.000 2.450 7 V HA 0.312 4.432 4.120 0.001 0.000 0.281 7 V C 0.337 176.436 176.094 0.009 0.000 1.019 7 V CA 0.481 62.780 62.300 -0.002 0.000 1.062 7 V CB -0.287 31.530 31.823 -0.010 0.000 0.979 7 V HN 0.879 nan 8.190 nan 0.000 0.477 8 E N 2.565 122.759 120.200 -0.009 0.000 2.437 8 E HA 0.905 5.256 4.350 0.001 0.000 0.253 8 E C -0.557 175.987 176.600 -0.094 0.000 0.905 8 E CA -0.661 55.745 56.400 0.009 0.000 0.871 8 E CB 2.308 32.054 29.700 0.076 0.000 1.649 8 E HN 0.637 nan 8.360 nan 0.000 0.422 9 A N 0.204 122.967 122.820 -0.096 0.000 2.539 9 A HA 0.660 4.981 4.320 0.001 0.000 0.296 9 A C -1.032 176.503 177.584 -0.081 0.000 1.073 9 A CA -0.376 51.539 52.037 -0.204 0.000 0.700 9 A CB 1.463 20.183 19.000 -0.465 0.000 1.296 9 A HN 0.480 nan 8.150 nan 0.000 0.405 10 S N 0.312 115.967 115.700 -0.075 0.000 2.502 10 S HA 0.744 5.215 4.470 0.001 0.000 0.304 10 S C -0.749 173.862 174.600 0.018 0.000 1.097 10 S CA -0.583 57.615 58.200 -0.003 0.000 1.045 10 S CB 1.255 64.457 63.200 0.004 0.000 1.019 10 S HN 1.034 nan 8.310 nan 0.000 0.481 11 V N 2.981 122.934 119.914 0.066 0.000 2.581 11 V HA 0.899 5.020 4.120 0.001 0.000 0.303 11 V C 0.046 176.203 176.094 0.105 0.000 1.041 11 V CA -0.373 61.987 62.300 0.100 0.000 0.907 11 V CB 1.389 33.295 31.823 0.137 0.000 0.994 11 V HN 1.225 nan 8.190 nan 0.000 0.442 12 S N 3.280 119.046 115.700 0.109 0.000 2.588 12 S HA 0.736 5.206 4.470 0.001 0.000 0.269 12 S C -1.274 173.408 174.600 0.136 0.000 1.157 12 S CA -0.684 57.588 58.200 0.121 0.000 0.824 12 S CB 1.842 65.089 63.200 0.078 0.000 1.126 12 S HN 0.547 nan 8.310 nan 0.000 0.464 13 F N 1.025 120.953 119.950 -0.036 0.000 2.421 13 F HA 0.736 5.263 4.527 0.001 0.000 0.337 13 F C -0.239 175.499 175.800 -0.103 0.000 1.105 13 F CA -0.260 57.657 58.000 -0.139 0.000 1.049 13 F CB 1.290 40.072 39.000 -0.364 0.000 1.139 13 F HN 0.807 nan 8.300 nan 0.000 0.479 14 E N 3.908 123.662 120.200 -0.744 0.000 2.343 14 E HA 0.118 4.469 4.350 0.001 0.000 0.286 14 E C -0.976 175.261 176.600 -0.605 0.000 0.915 14 E CA -0.835 55.279 56.400 -0.477 0.000 0.784 14 E CB 1.497 31.061 29.700 -0.226 0.000 1.251 14 E HN 0.773 nan 8.360 nan 0.000 0.407 15 N N 2.216 120.671 118.700 -0.410 0.000 2.678 15 N HA -0.285 4.456 4.740 0.001 0.000 0.268 15 N C 0.544 175.825 175.510 -0.382 0.000 1.010 15 N CA 0.723 53.605 53.050 -0.280 0.000 0.784 15 N CB -0.549 37.837 38.487 -0.169 0.000 0.905 15 N HN 0.997 nan 8.380 nan 0.000 0.552 16 G N 0.136 108.577 108.800 -0.598 0.000 2.258 16 G HA2 -0.307 3.654 3.960 0.001 0.000 0.274 16 G HA3 -0.307 3.654 3.960 0.001 0.000 0.274 16 G C -0.378 174.277 174.900 -0.410 0.000 1.021 16 G CA 0.952 45.842 45.100 -0.350 0.000 0.798 16 G HN 0.500 nan 8.290 nan 0.000 0.507 17 K N -0.757 119.192 120.400 -0.751 0.000 2.464 17 K HA 0.571 4.891 4.320 0.001 0.000 0.253 17 K C -0.390 176.018 176.600 -0.320 0.000 0.933 17 K CA -1.132 54.940 56.287 -0.359 0.000 0.801 17 K CB 1.966 34.313 32.500 -0.255 0.000 1.271 17 K HN 0.043 nan 8.250 nan 0.000 0.430 18 I N 1.919 122.461 120.570 -0.047 0.000 2.416 18 I HA 0.113 4.283 4.170 0.001 0.000 0.288 18 I C -0.092 176.044 176.117 0.031 0.000 1.051 18 I CA -0.300 61.039 61.300 0.065 0.000 1.375 18 I CB 0.985 39.083 38.000 0.162 0.000 1.407 18 I HN 0.138 nan 8.210 nan 0.000 0.516 19 V N 7.196 127.127 119.914 0.028 0.000 2.513 19 V HA 0.539 4.659 4.120 0.001 0.000 0.299 19 V C -0.229 175.914 176.094 0.082 0.000 1.035 19 V CA -0.768 61.551 62.300 0.031 0.000 0.889 19 V CB 2.002 33.806 31.823 -0.031 0.000 0.988 19 V HN 0.367 nan 8.190 nan 0.000 0.440 20 V N 5.388 125.372 119.914 0.117 0.000 2.540 20 V HA 0.542 4.663 4.120 0.001 0.000 0.302 20 V C -0.166 175.933 176.094 0.008 0.000 1.035 20 V CA -0.743 61.599 62.300 0.071 0.000 0.873 20 V CB 2.115 34.007 31.823 0.115 0.000 0.992 20 V HN 0.841 nan 8.190 nan 0.000 0.428 21 R N 4.782 125.248 120.500 -0.058 0.000 2.393 21 R HA 0.783 5.124 4.340 0.001 0.000 0.310 21 R C -1.327 174.876 176.300 -0.162 0.000 0.968 21 R CA -0.507 55.550 56.100 -0.072 0.000 0.867 21 R CB 1.625 31.898 30.300 -0.045 0.000 1.124 21 R HN 0.553 nan 8.270 nan 0.000 0.450 22 L N 4.324 125.447 121.223 -0.166 0.000 2.386 22 L HA 0.544 4.885 4.340 0.001 0.000 0.271 22 L C -2.256 174.525 176.870 -0.148 0.000 0.993 22 L CA -2.283 52.411 54.840 -0.243 0.000 0.819 22 L CB 2.577 44.443 42.059 -0.321 0.000 1.294 22 L HN 0.406 nan 8.230 nan 0.000 0.414 23 P HA 0.211 nan 4.420 nan 0.000 0.287 23 P C -0.518 176.743 177.300 -0.066 0.000 1.307 23 P CA -0.271 62.780 63.100 -0.083 0.000 0.777 23 P CB 0.896 32.549 31.700 -0.078 0.000 0.883 24 I N 1.465 122.020 120.570 -0.026 0.000 3.137 24 I HA 0.377 4.547 4.170 0.001 0.000 0.343 24 I C 0.432 176.573 176.117 0.040 0.000 1.394 24 I CA -0.305 61.001 61.300 0.009 0.000 0.952 24 I CB -0.090 37.928 38.000 0.030 0.000 1.921 24 I HN 0.198 nan 8.210 nan 0.000 0.530 25 T N -2.633 111.931 114.554 0.018 0.000 3.252 25 T HA 0.302 4.653 4.350 0.001 0.000 0.295 25 T C 0.506 175.211 174.700 0.008 0.000 0.897 25 T CA -0.430 61.681 62.100 0.018 0.000 0.905 25 T CB 0.071 68.943 68.868 0.007 0.000 1.202 25 T HN 0.256 nan 8.240 nan 0.000 0.592 26 R N 2.216 122.717 120.500 0.002 0.000 2.423 26 R HA 0.363 4.703 4.340 0.001 0.000 0.293 26 R C -3.190 173.111 176.300 0.003 0.000 1.196 26 R CA -2.062 54.037 56.100 -0.001 0.000 1.262 26 R CB 0.164 30.458 30.300 -0.010 0.000 1.116 26 R HN 0.155 nan 8.270 nan 0.000 0.566 27 P HA -0.004 nan 4.420 nan 0.000 0.257 27 P C -0.427 176.879 177.300 0.009 0.000 1.359 27 P CA 0.785 63.894 63.100 0.015 0.000 1.239 27 P CB 0.191 31.903 31.700 0.019 0.000 1.549 28 T N 0.081 114.638 114.554 0.005 0.000 2.912 28 T HA 0.165 4.515 4.350 0.001 0.000 0.280 28 T C 1.501 176.204 174.700 0.005 0.000 0.989 28 T CA -0.459 61.644 62.100 0.005 0.000 0.995 28 T CB 0.963 69.833 68.868 0.003 0.000 1.077 28 T HN 0.181 nan 8.240 nan 0.000 0.531 29 S N 0.161 115.865 115.700 0.007 0.000 2.461 29 S HA -0.039 4.431 4.470 0.001 0.000 0.228 29 S C 1.564 176.160 174.600 -0.006 0.000 1.005 29 S CA 0.345 58.547 58.200 0.003 0.000 0.942 29 S CB -0.294 62.907 63.200 0.003 0.000 0.776 29 S HN 0.747 nan 8.310 nan 0.000 0.514 30 K N 0.662 121.067 120.400 0.009 0.000 2.367 30 K HA 0.376 4.696 4.320 0.001 0.000 0.194 30 K C -0.116 176.506 176.600 0.037 0.000 1.027 30 K CA 0.130 56.431 56.287 0.024 0.000 1.075 30 K CB 0.229 32.779 32.500 0.084 0.000 0.845 30 K HN 0.385 nan 8.250 nan 0.000 0.529 31 I N 1.082 121.652 120.570 0.001 0.000 2.908 31 I HA 0.328 4.498 4.170 0.001 0.000 0.300 31 I C -1.400 174.715 176.117 -0.002 0.000 1.385 31 I CA -1.195 60.102 61.300 -0.006 0.000 1.004 31 I CB 2.375 40.332 38.000 -0.071 0.000 1.309 31 I HN 0.145 nan 8.210 nan 0.000 0.449 32 R N 2.494 123.004 120.500 0.016 0.000 3.012 32 R HA 0.660 5.000 4.340 0.001 0.000 0.287 32 R C -2.478 173.865 176.300 0.072 0.000 0.990 32 R CA -0.875 55.249 56.100 0.040 0.000 0.839 32 R CB 1.289 31.615 30.300 0.043 0.000 1.317 32 R HN 0.228 nan 8.270 nan 0.000 0.518 33 V N 1.043 121.018 119.914 0.102 0.000 2.628 33 V HA 0.670 4.791 4.120 0.001 0.000 0.306 33 V C -0.708 175.484 176.094 0.163 0.000 1.045 33 V CA -0.527 61.860 62.300 0.144 0.000 0.905 33 V CB 1.826 33.762 31.823 0.188 0.000 0.997 33 V HN 0.843 nan 8.190 nan 0.000 0.436 34 K N 2.769 123.276 120.400 0.178 0.000 2.568 34 K HA 0.662 4.982 4.320 0.001 0.000 0.273 34 K C -1.602 175.053 176.600 0.091 0.000 0.951 34 K CA -1.284 55.087 56.287 0.140 0.000 0.854 34 K CB 2.447 35.004 32.500 0.095 0.000 1.424 34 K HN 0.611 nan 8.250 nan 0.000 0.427 35 K N 0.827 121.193 120.400 -0.057 0.000 2.208 35 K HA 0.440 4.760 4.320 0.001 0.000 0.247 35 K C -0.367 176.159 176.600 -0.123 0.000 0.953 35 K CA -0.993 55.099 56.287 -0.326 0.000 0.837 35 K CB 1.169 33.139 32.500 -0.882 0.000 1.131 35 K HN 0.440 nan 8.250 nan 0.000 0.431 36 I N 3.250 123.780 120.570 -0.067 0.000 2.278 36 I HA 0.032 4.203 4.170 0.001 0.000 0.300 36 I C 0.337 176.430 176.117 -0.041 0.000 1.174 36 I CA 0.194 61.484 61.300 -0.018 0.000 1.347 36 I CB -0.420 37.621 38.000 0.068 0.000 1.473 36 I HN 0.841 nan 8.210 nan 0.000 0.595 37 E N 7.164 127.338 120.200 -0.044 0.000 2.259 37 E HA 0.056 4.406 4.350 0.001 0.000 0.281 37 E C 0.034 176.622 176.600 -0.020 0.000 1.027 37 E CA -0.209 56.174 56.400 -0.028 0.000 0.838 37 E CB 0.455 30.143 29.700 -0.019 0.000 1.066 37 E HN 0.581 nan 8.360 nan 0.000 0.401 38 N N 3.379 122.073 118.700 -0.010 0.000 2.699 38 N HA -0.268 4.473 4.740 0.001 0.000 0.256 38 N C 0.660 176.158 175.510 -0.019 0.000 0.993 38 N CA 0.330 53.375 53.050 -0.009 0.000 0.759 38 N CB -1.067 37.415 38.487 -0.009 0.000 0.906 38 N HN 0.871 nan 8.380 nan 0.000 0.541 39 G N -2.248 106.541 108.800 -0.019 0.000 2.200 39 G HA2 -0.386 3.575 3.960 0.001 0.000 0.268 39 G HA3 -0.386 3.575 3.960 0.001 0.000 0.268 39 G C 0.762 175.616 174.900 -0.077 0.000 0.986 39 G CA 0.849 45.925 45.100 -0.040 0.000 0.677 39 G HN 0.375 nan 8.290 nan 0.000 0.532 40 V N -0.461 119.414 119.914 -0.064 0.000 2.865 40 V HA 0.756 4.877 4.120 0.001 0.000 0.163 40 V C 1.614 177.653 176.094 -0.092 0.000 1.150 40 V CA 1.170 63.424 62.300 -0.076 0.000 1.413 40 V CB 0.122 31.914 31.823 -0.051 0.000 1.014 40 V HN 1.529 nan 8.190 nan 0.000 0.453 41 G N 0.841 109.603 108.800 -0.064 0.000 3.163 41 G HA2 0.324 4.285 3.960 0.001 0.000 0.266 41 G HA3 0.324 4.285 3.960 0.001 0.000 0.266 41 G C -1.134 173.753 174.900 -0.023 0.000 3.692 41 G CA -0.557 44.510 45.100 -0.054 0.000 0.490 41 G HN 0.147 nan 8.290 nan 0.000 0.318 42 I N 2.905 123.467 120.570 -0.014 0.000 2.395 42 I HA 0.356 4.526 4.170 0.001 0.000 0.289 42 I C -1.805 174.334 176.117 0.035 0.000 1.023 42 I CA -3.212 58.092 61.300 0.006 0.000 1.350 42 I CB 1.100 39.102 38.000 0.004 0.000 1.409 42 I HN 0.200 nan 8.210 nan 0.000 0.507 43 P HA 0.209 nan 4.420 nan 0.000 0.276 43 P C -0.696 176.659 177.300 0.092 0.000 1.230 43 P CA -0.065 63.075 63.100 0.066 0.000 0.776 43 P CB 1.334 33.062 31.700 0.048 0.000 0.888 44 V N 2.124 122.118 119.914 0.134 0.000 2.715 44 V HA 0.383 4.504 4.120 0.001 0.000 0.310 44 V C 0.564 176.741 176.094 0.139 0.000 1.054 44 V CA -0.634 61.773 62.300 0.178 0.000 0.928 44 V CB 1.855 33.876 31.823 0.329 0.000 1.007 44 V HN 0.591 nan 8.190 nan 0.000 0.437 45 S N 1.354 117.114 115.700 0.099 0.000 2.434 45 S HA 0.183 4.653 4.470 0.001 0.000 0.318 45 S C 1.299 175.900 174.600 0.001 0.000 1.062 45 S CA -0.022 58.205 58.200 0.045 0.000 1.116 45 S CB 0.477 63.687 63.200 0.016 0.000 0.977 45 S HN 1.023 nan 8.310 nan 0.000 0.480 46 T N 3.140 117.708 114.554 0.024 0.000 3.052 46 T HA -0.020 4.330 4.350 0.001 0.000 0.270 46 T C 1.553 176.159 174.700 -0.157 0.000 1.147 46 T CA 0.604 62.674 62.100 -0.050 0.000 1.089 46 T CB -0.085 68.834 68.868 0.084 0.000 0.875 46 T HN 0.461 nan 8.240 nan 0.000 0.541 47 R N 1.231 121.669 120.500 -0.104 0.000 2.119 47 R HA 0.310 4.651 4.340 0.001 0.000 0.202 47 R C 2.432 178.662 176.300 -0.117 0.000 1.114 47 R CA 0.600 56.636 56.100 -0.106 0.000 1.089 47 R CB -0.364 29.901 30.300 -0.060 0.000 1.000 47 R HN 0.412 nan 8.270 nan 0.000 0.487 48 K N 1.085 121.434 120.400 -0.086 0.000 2.097 48 K HA -0.104 4.216 4.320 0.001 0.000 0.206 48 K C 1.515 178.056 176.600 -0.099 0.000 1.049 48 K CA 0.938 57.181 56.287 -0.073 0.000 0.933 48 K CB -0.035 32.441 32.500 -0.039 0.000 0.717 48 K HN -0.126 nan 8.250 nan 0.000 0.442 49 K N 0.889 121.207 120.400 -0.136 0.000 2.943 49 K HA 0.003 4.323 4.320 0.001 0.000 0.332 49 K C -0.225 176.224 176.600 -0.252 0.000 1.060 49 K CA 0.539 56.724 56.287 -0.171 0.000 1.052 49 K CB 0.193 32.569 32.500 -0.207 0.000 1.033 49 K HN -0.033 nan 8.250 nan 0.000 0.440 50 S N -0.541 114.944 115.700 -0.358 0.000 2.198 50 S HA 0.216 4.686 4.470 0.001 0.000 0.274 50 S C -1.417 173.027 174.600 -0.260 0.000 0.714 50 S CA -0.797 57.206 58.200 -0.328 0.000 0.863 50 S CB -0.965 62.139 63.200 -0.160 0.000 1.258 50 S HN 0.312 nan 8.310 nan 0.000 0.412 51 F N 4.344 124.180 119.950 -0.190 0.000 2.586 51 F HA 0.329 4.856 4.527 0.001 0.000 0.344 51 F C -1.109 174.560 175.800 -0.218 0.000 1.188 51 F CA -1.208 56.596 58.000 -0.326 0.000 1.359 51 F CB -0.195 38.594 39.000 -0.353 0.000 1.129 51 F HN 0.321 nan 8.300 nan 0.000 0.609 52 P HA 0.108 nan 4.420 nan 0.000 0.276 52 P C -0.345 176.957 177.300 0.004 0.000 1.244 52 P CA -0.308 62.794 63.100 0.003 0.000 0.801 52 P CB 0.923 32.638 31.700 0.026 0.000 1.006 53 S N -0.328 115.376 115.700 0.008 0.000 2.631 53 S HA 0.075 4.546 4.470 0.001 0.000 0.217 53 S C -0.077 174.525 174.600 0.003 0.000 0.958 53 S CA 0.404 58.606 58.200 0.004 0.000 0.920 53 S CB -0.878 62.324 63.200 0.003 0.000 0.776 53 S HN 0.690 nan 8.310 nan 0.000 0.517 54 D N 0.885 121.290 120.400 0.007 0.000 8.382 54 D HA -0.110 4.531 4.640 0.001 0.000 0.250 54 D C 0.088 176.405 176.300 0.028 0.000 2.324 54 D CA 0.690 54.699 54.000 0.014 0.000 2.251 54 D CB -0.698 40.105 40.800 0.005 0.000 0.841 54 D HN 0.413 nan 8.370 nan 0.000 0.513 55 E N 1.901 122.129 120.200 0.047 0.000 1.415 55 E HA 0.014 4.365 4.350 0.001 0.000 0.197 55 E C -0.026 176.625 176.600 0.085 0.000 0.840 55 E CA -0.441 55.993 56.400 0.056 0.000 1.019 55 E CB -0.371 29.363 29.700 0.055 0.000 4.171 55 E HN 0.233 nan 8.360 nan 0.000 0.637 56 N N 0.019 118.789 118.700 0.116 0.000 1.976 56 N HA 0.032 4.773 4.740 0.001 0.000 0.273 56 N C 1.332 176.991 175.510 0.249 0.000 1.228 56 N CA 0.545 53.713 53.050 0.196 0.000 0.762 56 N CB 0.374 39.076 38.487 0.358 0.000 1.535 56 N HN 0.035 nan 8.380 nan 0.000 0.577 57 L N 2.754 124.063 121.223 0.143 0.000 2.195 57 L HA -0.241 4.100 4.340 0.001 0.000 0.225 57 L C 2.143 179.018 176.870 0.009 0.000 1.096 57 L CA 2.137 56.989 54.840 0.020 0.000 0.814 57 L CB -0.355 41.660 42.059 -0.073 0.000 0.901 57 L HN 0.197 nan 8.230 nan 0.000 0.446 58 R N -0.458 120.028 120.500 -0.022 0.000 2.235 58 R HA -0.106 4.235 4.340 0.001 0.000 0.213 58 R C 0.668 176.821 176.300 -0.245 0.000 1.059 58 R CA 1.210 57.237 56.100 -0.122 0.000 0.997 58 R CB -0.301 29.967 30.300 -0.052 0.000 0.884 58 R HN 0.763 nan 8.270 nan 0.000 0.462 59 D N -1.611 118.716 120.400 -0.122 0.000 2.491 59 D HA -0.012 4.629 4.640 0.001 0.000 0.228 59 D C -0.964 175.139 176.300 -0.329 0.000 1.183 59 D CA -0.213 53.719 54.000 -0.114 0.000 0.827 59 D CB -0.163 40.653 40.800 0.028 0.000 0.989 59 D HN 0.085 nan 8.370 nan 0.000 0.494 60 Y N 0.322 120.355 120.300 -0.444 0.000 2.328 60 Y HA 0.460 5.011 4.550 0.001 0.000 0.337 60 Y C -0.815 174.780 175.900 -0.509 0.000 0.966 60 Y CA -0.916 57.000 58.100 -0.307 0.000 1.136 60 Y CB 1.121 39.357 38.460 -0.374 0.000 1.170 60 Y HN -0.104 nan 8.280 nan 0.000 0.470 61 Y N 3.663 123.989 120.300 0.043 0.000 2.499 61 Y HA 0.457 5.007 4.550 0.001 0.000 0.347 61 Y C -0.247 175.676 175.900 0.038 0.000 0.987 61 Y CA -1.468 56.656 58.100 0.040 0.000 1.044 61 Y CB 1.844 40.337 38.460 0.056 0.000 1.245 61 Y HN 0.388 nan 8.280 nan 0.000 0.461 62 I N 2.519 123.197 120.570 0.180 0.000 2.297 62 I HA 0.348 4.518 4.170 0.001 0.000 0.291 62 I C -0.610 175.596 176.117 0.149 0.000 1.033 62 I CA -0.261 61.109 61.300 0.116 0.000 1.253 62 I CB 1.032 39.055 38.000 0.038 0.000 1.396 62 I HN 0.845 nan 8.210 nan 0.000 0.476 63 E N 7.974 128.250 120.200 0.126 0.000 2.105 63 E HA 0.106 4.456 4.350 0.001 0.000 0.285 63 E C -1.764 174.875 176.600 0.065 0.000 1.055 63 E CA -0.643 55.814 56.400 0.094 0.000 0.843 63 E CB 0.630 30.377 29.700 0.079 0.000 1.067 63 E HN 0.642 nan 8.360 nan 0.000 0.398 64 W N 6.341 127.534 121.300 -0.178 0.000 2.318 64 W HA 0.174 4.834 4.660 0.001 0.000 0.315 64 W C -0.738 175.576 176.519 -0.342 0.000 1.033 64 W CA -1.170 56.039 57.345 -0.228 0.000 1.275 64 W CB 1.058 30.425 29.460 -0.156 0.000 1.250 64 W HN 0.397 nan 8.180 nan 0.000 0.421 65 Q N 6.997 126.611 119.800 -0.309 0.000 2.465 65 Q HA 0.069 4.410 4.340 0.001 0.000 0.237 65 Q C -0.159 175.665 176.000 -0.293 0.000 1.288 65 Q CA 0.192 55.685 55.803 -0.518 0.000 0.888 65 Q CB -0.256 28.237 28.738 -0.409 0.000 1.570 65 Q HN 0.752 nan 8.270 nan 0.000 0.532 66 I N 1.765 122.025 120.570 -0.515 0.000 2.823 66 I HA 0.072 4.242 4.170 0.001 0.000 0.290 66 I C -0.083 175.989 176.117 -0.076 0.000 1.091 66 I CA 0.250 61.202 61.300 -0.581 0.000 1.365 66 I CB 0.909 38.371 38.000 -0.897 0.000 1.427 66 I HN 0.479 nan 8.210 nan 0.000 0.583 67 S N 3.942 119.581 115.700 -0.102 0.000 2.697 67 S HA 0.389 4.859 4.470 0.001 0.000 0.289 67 S C -0.619 173.869 174.600 -0.187 0.000 1.149 67 S CA -0.461 57.701 58.200 -0.064 0.000 0.850 67 S CB 1.518 64.673 63.200 -0.074 0.000 1.151 67 S HN 0.633 nan 8.310 nan 0.000 0.491 68 Y N -1.764 118.242 120.300 -0.490 0.000 2.563 68 Y HA 0.833 5.384 4.550 0.001 0.000 0.250 68 Y C -0.122 175.396 175.900 -0.636 0.000 1.126 68 Y CA -0.401 57.332 58.100 -0.612 0.000 1.231 68 Y CB 0.235 38.160 38.460 -0.892 0.000 1.288 68 Y HN 0.761 nan 8.280 nan 0.000 0.537 69 A N 1.113 123.519 122.820 -0.690 0.000 2.577 69 A HA 0.689 5.009 4.320 0.001 0.000 0.297 69 A C -1.684 175.780 177.584 -0.200 0.000 1.060 69 A CA -0.877 50.859 52.037 -0.501 0.000 0.697 69 A CB 1.546 19.951 19.000 -0.992 0.000 1.281 69 A HN 0.247 nan 8.150 nan 0.000 0.402 70 R N 1.658 122.046 120.500 -0.187 0.000 2.494 70 R HA 0.416 4.756 4.340 0.001 0.000 0.305 70 R C -0.993 175.170 176.300 -0.229 0.000 0.959 70 R CA -0.386 55.471 56.100 -0.404 0.000 0.864 70 R CB 0.853 30.581 30.300 -0.953 0.000 1.159 70 R HN 0.860 nan 8.270 nan 0.000 0.446 71 D N 3.381 123.668 120.400 -0.188 0.000 2.755 71 D HA -0.237 4.403 4.640 0.001 0.000 0.227 71 D C 0.821 177.089 176.300 -0.054 0.000 1.211 71 D CA 1.708 55.643 54.000 -0.109 0.000 0.663 71 D CB -0.690 40.047 40.800 -0.104 0.000 0.983 71 D HN 1.056 nan 8.370 nan 0.000 0.407 72 G N -0.464 108.324 108.800 -0.021 0.000 2.490 72 G HA2 -0.294 3.667 3.960 0.001 0.000 0.214 72 G HA3 -0.294 3.667 3.960 0.001 0.000 0.214 72 G C 0.348 175.337 174.900 0.149 0.000 1.151 72 G CA 0.384 45.514 45.100 0.050 0.000 0.684 72 G HN 0.458 nan 8.290 nan 0.000 0.518 73 K N -0.151 120.329 120.400 0.132 0.000 2.328 73 K HA 0.557 4.878 4.320 0.001 0.000 0.246 73 K C -1.002 175.796 176.600 0.331 0.000 0.955 73 K CA -0.961 55.486 56.287 0.267 0.000 0.817 73 K CB 1.450 34.024 32.500 0.123 0.000 1.208 73 K HN 0.078 nan 8.250 nan 0.000 0.432 74 Y N 1.640 121.901 120.300 -0.066 0.000 2.532 74 Y HA 0.087 4.638 4.550 0.001 0.000 0.337 74 Y C 0.200 176.048 175.900 -0.086 0.000 1.274 74 Y CA -0.377 57.621 58.100 -0.169 0.000 1.817 74 Y CB -0.485 37.770 38.460 -0.342 0.000 1.769 74 Y HN 0.577 nan 8.280 nan 0.000 0.447 75 D N 0.794 121.252 120.400 0.097 0.000 3.484 75 D HA 0.032 4.672 4.640 0.001 0.000 0.315 75 D C -1.772 174.630 176.300 0.170 0.000 1.516 75 D CA -0.194 53.882 54.000 0.127 0.000 0.755 75 D CB -0.300 40.586 40.800 0.143 0.000 1.306 75 D HN 0.171 nan 8.370 nan 0.000 0.615 76 Y N 1.555 121.824 120.300 -0.052 0.000 2.361 76 Y HA 0.410 4.961 4.550 0.001 0.000 0.337 76 Y C 0.863 176.754 175.900 -0.014 0.000 0.965 76 Y CA -0.700 57.378 58.100 -0.036 0.000 1.091 76 Y CB 0.778 39.182 38.460 -0.093 0.000 1.182 76 Y HN 0.110 nan 8.280 nan 0.000 0.450 77 E N 2.042 122.084 120.200 -0.263 0.000 3.383 77 E HA -0.434 3.916 4.350 0.001 0.000 0.447 77 E C 1.048 177.636 176.600 -0.020 0.000 1.596 77 E CA 1.857 58.166 56.400 -0.151 0.000 1.229 77 E CB -1.150 28.373 29.700 -0.296 0.000 1.375 77 E HN 0.638 nan 8.360 nan 0.000 0.443 78 L N 2.006 123.183 121.223 -0.076 0.000 2.042 78 L HA -0.158 4.183 4.340 0.001 0.000 0.210 78 L C 2.700 179.592 176.870 0.037 0.000 1.076 78 L CA 3.026 57.862 54.840 -0.007 0.000 0.749 78 L CB -0.724 41.335 42.059 0.001 0.000 0.893 78 L HN 0.523 nan 8.230 nan 0.000 0.432 79 S N -1.022 114.634 115.700 -0.074 0.000 2.406 79 S HA -0.193 4.277 4.470 0.001 0.000 0.228 79 S C 2.066 176.753 174.600 0.145 0.000 1.020 79 S CA 0.780 58.906 58.200 -0.124 0.000 0.965 79 S CB -0.530 62.346 63.200 -0.541 0.000 0.798 79 S HN 0.494 nan 8.310 nan 0.000 0.488 80 R N 2.824 123.390 120.500 0.111 0.000 2.070 80 R HA 0.004 4.345 4.340 0.001 0.000 0.233 80 R C 2.435 178.854 176.300 0.198 0.000 1.137 80 R CA 2.277 58.475 56.100 0.164 0.000 0.945 80 R CB -0.958 29.426 30.300 0.140 0.000 0.845 80 R HN 0.662 nan 8.270 nan 0.000 0.430 81 M N -0.682 119.028 119.600 0.183 0.000 2.117 81 M HA -0.075 4.405 4.480 0.001 0.000 0.262 81 M C 2.030 178.468 176.300 0.230 0.000 1.065 81 M CA 1.802 57.224 55.300 0.203 0.000 1.114 81 M CB -0.679 32.035 32.600 0.192 0.000 1.361 81 M HN -0.019 nan 8.290 nan 0.000 0.408 82 V N 2.222 122.290 119.914 0.256 0.000 2.237 82 V HA -0.295 3.825 4.120 0.001 0.000 0.245 82 V C 2.864 179.136 176.094 0.297 0.000 1.046 82 V CA 2.717 65.190 62.300 0.287 0.000 1.007 82 V CB -1.099 30.967 31.823 0.406 0.000 0.638 82 V HN 0.605 nan 8.190 nan 0.000 0.445 83 R N 0.462 121.186 120.500 0.373 0.000 2.091 83 R HA -0.160 4.181 4.340 0.001 0.000 0.238 83 R C 2.285 178.732 176.300 0.246 0.000 1.136 83 R CA 1.927 58.209 56.100 0.304 0.000 0.959 83 R CB -0.900 29.603 30.300 0.338 0.000 0.856 83 R HN 0.393 nan 8.270 nan 0.000 0.437 84 L N 0.880 122.249 121.223 0.243 0.000 1.989 84 L HA -0.189 4.151 4.340 0.001 0.000 0.211 84 L C 2.944 179.981 176.870 0.278 0.000 1.071 84 L CA 1.593 56.581 54.840 0.247 0.000 0.749 84 L CB -0.697 41.513 42.059 0.250 0.000 0.890 84 L HN 0.493 nan 8.230 nan 0.000 0.431 85 A N -1.327 121.653 122.820 0.266 0.000 1.917 85 A HA -0.314 4.006 4.320 0.001 0.000 0.219 85 A C 2.225 179.950 177.584 0.234 0.000 1.182 85 A CA 1.996 54.189 52.037 0.261 0.000 0.633 85 A CB -1.001 18.137 19.000 0.230 0.000 0.819 85 A HN 0.591 nan 8.150 nan 0.000 0.448 86 H N -0.717 118.423 119.070 0.118 0.000 2.395 86 H HA -0.089 4.467 4.556 0.001 0.000 0.299 86 H C 2.120 177.461 175.328 0.022 0.000 1.070 86 H CA 1.452 57.539 56.048 0.064 0.000 1.356 86 H CB 0.007 29.785 29.762 0.026 0.000 1.401 86 H HN 0.731 nan 8.280 nan 0.000 0.524 87 E N -0.352 119.795 120.200 -0.090 0.000 2.171 87 E HA -0.202 4.148 4.350 0.001 0.000 0.197 87 E C 0.605 176.911 176.600 -0.489 0.000 0.997 87 E CA 1.406 57.630 56.400 -0.294 0.000 0.810 87 E CB 0.136 29.679 29.700 -0.262 0.000 0.738 87 E HN 0.607 nan 8.360 nan 0.000 0.467 88 H N -1.870 117.019 119.070 -0.300 0.000 4.373 88 H HA 0.405 4.962 4.556 0.001 0.000 0.135 88 H C 1.381 176.621 175.328 -0.147 0.000 1.480 88 H CA 0.417 56.267 56.048 -0.329 0.000 1.286 88 H CB -0.460 28.875 29.762 -0.712 0.000 1.282 88 H HN 0.118 nan 8.280 nan 0.000 0.482 89 G N 0.211 109.102 108.800 0.152 0.000 2.805 89 G HA2 0.053 4.013 3.960 0.001 0.000 0.214 89 G HA3 0.053 4.013 3.960 0.001 0.000 0.214 89 G C 1.021 176.008 174.900 0.146 0.000 1.220 89 G CA 0.578 45.753 45.100 0.125 0.000 0.854 89 G HN 0.324 nan 8.290 nan 0.000 0.623 90 I N 1.144 121.829 120.570 0.192 0.000 4.617 90 I HA -0.239 3.931 4.170 0.001 0.000 0.084 90 I C 1.336 177.545 176.117 0.153 0.000 0.660 90 I CA 1.085 62.488 61.300 0.173 0.000 0.600 90 I CB -1.756 36.369 38.000 0.208 0.000 0.520 90 I HN 0.115 nan 8.210 nan 0.000 0.203 91 L N 2.619 123.948 121.223 0.176 0.000 2.401 91 L HA 0.167 4.508 4.340 0.001 0.000 0.283 91 L C 0.986 178.007 176.870 0.251 0.000 1.151 91 L CA 0.245 55.188 54.840 0.171 0.000 0.942 91 L CB -0.219 41.935 42.059 0.159 0.000 1.283 91 L HN 0.665 nan 8.230 nan 0.000 0.442 92 T N 0.801 115.481 114.554 0.209 0.000 2.698 92 T HA 0.018 4.369 4.350 0.001 0.000 0.295 92 T C 1.183 176.052 174.700 0.281 0.000 1.007 92 T CA 0.323 62.584 62.100 0.268 0.000 0.980 92 T CB 0.275 69.257 68.868 0.189 0.000 1.036 92 T HN 0.477 nan 8.240 nan 0.000 0.526 93 Y N 1.513 121.927 120.300 0.191 0.000 2.049 93 Y HA -0.178 4.373 4.550 0.001 0.000 0.277 93 Y C 2.639 178.580 175.900 0.068 0.000 1.143 93 Y CA 2.417 60.576 58.100 0.099 0.000 1.115 93 Y CB -1.034 37.487 38.460 0.101 0.000 0.975 93 Y HN 0.774 nan 8.280 nan 0.000 0.487 94 N N 0.486 119.433 118.700 0.411 0.000 2.192 94 N HA -0.214 4.527 4.740 0.001 0.000 0.188 94 N C 1.385 176.987 175.510 0.154 0.000 1.013 94 N CA 1.774 55.003 53.050 0.298 0.000 0.863 94 N CB -0.395 38.231 38.487 0.232 0.000 0.990 94 N HN 0.483 nan 8.380 nan 0.000 0.430 95 D N -0.353 120.107 120.400 0.101 0.000 2.178 95 D HA -0.101 4.539 4.640 0.001 0.000 0.201 95 D C 1.823 178.116 176.300 -0.011 0.000 0.980 95 D CA 0.872 54.903 54.000 0.051 0.000 0.842 95 D CB 0.051 40.886 40.800 0.059 0.000 0.948 95 D HN 0.465 nan 8.370 nan 0.000 0.472 96 I N -0.236 120.283 120.570 -0.086 0.000 2.277 96 I HA -0.223 3.947 4.170 0.001 0.000 0.243 96 I C 2.427 178.459 176.117 -0.142 0.000 1.094 96 I CA 0.474 61.670 61.300 -0.174 0.000 1.393 96 I CB -0.438 37.353 38.000 -0.349 0.000 1.078 96 I HN -0.082 nan 8.210 nan 0.000 0.417 97 Y N 2.372 122.495 120.300 -0.295 0.000 2.053 97 Y HA -0.338 4.212 4.550 0.001 0.000 0.277 97 Y C 2.471 178.336 175.900 -0.058 0.000 1.159 97 Y CA 1.983 59.969 58.100 -0.190 0.000 1.125 97 Y CB -0.429 37.963 38.460 -0.113 0.000 0.969 97 Y HN 0.143 nan 8.280 nan 0.000 0.492 98 E N -0.174 120.041 120.200 0.024 0.000 2.219 98 E HA -0.255 4.095 4.350 0.001 0.000 0.198 98 E C 2.107 178.672 176.600 -0.058 0.000 0.998 98 E CA 1.498 57.882 56.400 -0.026 0.000 0.818 98 E CB -0.340 29.391 29.700 0.052 0.000 0.741 98 E HN 0.507 nan 8.360 nan 0.000 0.477 99 L N -0.018 121.169 121.223 -0.061 0.000 2.109 99 L HA -0.156 4.185 4.340 0.001 0.000 0.207 99 L C 2.191 179.078 176.870 0.027 0.000 1.086 99 L CA 0.732 55.564 54.840 -0.013 0.000 0.760 99 L CB -0.144 41.893 42.059 -0.037 0.000 0.910 99 L HN 0.147 nan 8.230 nan 0.000 0.437 100 L N -0.605 120.559 121.223 -0.098 0.000 2.017 100 L HA -0.234 4.106 4.340 0.001 0.000 0.208 100 L C 2.563 179.358 176.870 -0.124 0.000 1.073 100 L CA 1.363 56.135 54.840 -0.112 0.000 0.745 100 L CB -0.507 41.440 42.059 -0.187 0.000 0.894 100 L HN 0.148 nan 8.230 nan 0.000 0.432 101 K N -0.384 119.874 120.400 -0.236 0.000 2.034 101 K HA -0.268 4.052 4.320 0.001 0.000 0.214 101 K C 2.013 178.589 176.600 -0.041 0.000 1.051 101 K CA 2.096 58.277 56.287 -0.176 0.000 0.931 101 K CB -0.506 31.879 32.500 -0.191 0.000 0.715 101 K HN 0.070 nan 8.250 nan 0.000 0.446 102 F N 1.436 121.319 119.950 -0.112 0.000 2.065 102 F HA -0.303 4.224 4.527 0.001 0.000 0.298 102 F C 2.156 177.929 175.800 -0.045 0.000 1.112 102 F CA 1.796 59.757 58.000 -0.065 0.000 1.212 102 F CB -0.542 38.429 39.000 -0.049 0.000 0.975 102 F HN 0.038 nan 8.300 nan 0.000 0.476 103 A N -0.499 122.325 122.820 0.006 0.000 1.972 103 A HA -0.197 4.123 4.320 0.001 0.000 0.219 103 A C 2.088 179.607 177.584 -0.108 0.000 1.169 103 A CA 1.862 53.865 52.037 -0.056 0.000 0.635 103 A CB -0.982 18.062 19.000 0.072 0.000 0.810 103 A HN 0.506 nan 8.150 nan 0.000 0.446 104 D N -0.095 120.244 120.400 -0.101 0.000 2.117 104 D HA -0.114 4.526 4.640 0.001 0.000 0.198 104 D C 0.928 177.154 176.300 -0.122 0.000 0.982 104 D CA 1.211 55.159 54.000 -0.086 0.000 0.828 104 D CB -0.172 40.583 40.800 -0.075 0.000 0.967 104 D HN 0.345 nan 8.370 nan 0.000 0.464 105 D N 0.080 120.371 120.400 -0.183 0.000 2.317 105 D HA -0.021 4.620 4.640 0.001 0.000 0.211 105 D C 0.395 176.529 176.300 -0.277 0.000 0.966 105 D CA 0.101 53.982 54.000 -0.199 0.000 0.876 105 D CB 0.633 41.321 40.800 -0.186 0.000 0.927 105 D HN 0.020 nan 8.370 nan 0.000 0.519 106 V N 1.845 121.534 119.914 -0.376 0.000 2.614 106 V HA 0.100 4.220 4.120 0.001 0.000 0.291 106 V C 1.107 176.992 176.094 -0.350 0.000 1.049 106 V CA 0.318 62.358 62.300 -0.434 0.000 1.038 106 V CB 1.217 32.744 31.823 -0.493 0.000 0.980 106 V HN 0.195 nan 8.190 nan 0.000 0.481 107 K N 1.324 121.452 120.400 -0.452 0.000 2.646 107 K HA 0.307 4.628 4.320 0.001 0.000 0.177 107 K C -0.215 176.106 176.600 -0.465 0.000 1.222 107 K CA -0.219 55.851 56.287 -0.362 0.000 1.138 107 K CB 0.847 33.251 32.500 -0.160 0.000 0.955 107 K HN 0.455 nan 8.250 nan 0.000 0.524 108 S N 0.339 115.584 115.700 -0.759 0.000 2.572 108 S HA 0.660 5.130 4.470 0.001 0.000 0.274 108 S C -1.737 172.424 174.600 -0.732 0.000 1.150 108 S CA -0.452 57.442 58.200 -0.510 0.000 0.944 108 S CB 0.817 63.869 63.200 -0.247 0.000 1.071 108 S HN 0.259 nan 8.310 nan 0.000 0.479 109 Y N 2.252 122.552 120.300 0.001 0.000 2.662 109 Y HA 0.514 5.064 4.550 0.001 0.000 0.335 109 Y C 0.814 176.729 175.900 0.025 0.000 1.066 109 Y CA -1.109 57.004 58.100 0.021 0.000 1.116 109 Y CB 0.634 39.117 38.460 0.039 0.000 1.308 109 Y HN 0.516 nan 8.280 nan 0.000 0.502 110 L N 1.186 122.536 121.223 0.211 0.000 2.217 110 L HA -0.055 4.286 4.340 0.001 0.000 0.211 110 L C 2.136 179.079 176.870 0.122 0.000 1.107 110 L CA 1.778 56.692 54.840 0.122 0.000 0.783 110 L CB -0.741 41.374 42.059 0.093 0.000 0.919 110 L HN 0.852 nan 8.230 nan 0.000 0.442 111 E N -0.483 119.809 120.200 0.154 0.000 2.058 111 E HA -0.279 4.071 4.350 0.001 0.000 0.194 111 E C 1.441 178.100 176.600 0.097 0.000 0.997 111 E CA 1.700 58.169 56.400 0.114 0.000 0.801 111 E CB -0.254 29.498 29.700 0.086 0.000 0.746 111 E HN 0.530 nan 8.360 nan 0.000 0.450 112 D N 1.488 121.963 120.400 0.126 0.000 2.156 112 D HA -0.232 4.408 4.640 0.001 0.000 0.190 112 D C 1.864 178.198 176.300 0.057 0.000 0.998 112 D CA 2.136 56.194 54.000 0.096 0.000 0.842 112 D CB -0.357 40.512 40.800 0.115 0.000 0.974 112 D HN 0.265 nan 8.370 nan 0.000 0.447 113 K N 0.576 121.005 120.400 0.049 0.000 2.227 113 K HA -0.148 4.172 4.320 0.001 0.000 0.208 113 K C 1.494 178.104 176.600 0.016 0.000 1.045 113 K CA 1.102 57.404 56.287 0.026 0.000 0.931 113 K CB -0.733 31.781 32.500 0.024 0.000 0.721 113 K HN 0.345 nan 8.250 nan 0.000 0.469 114 G N 1.255 110.072 108.800 0.028 0.000 2.682 114 G HA2 -0.294 3.666 3.960 0.001 0.000 0.256 114 G HA3 -0.294 3.666 3.960 0.001 0.000 0.256 114 G C -0.277 174.607 174.900 -0.027 0.000 1.333 114 G CA -0.049 45.058 45.100 0.012 0.000 0.904 114 G HN 0.245 nan 8.290 nan 0.000 0.569 115 I N 0.387 120.910 120.570 -0.079 0.000 2.569 115 I HA 0.755 4.925 4.170 0.001 0.000 0.296 115 I C 0.329 176.336 176.117 -0.185 0.000 1.028 115 I CA -0.895 60.279 61.300 -0.211 0.000 1.082 115 I CB 2.350 40.136 38.000 -0.355 0.000 1.264 115 I HN 0.934 nan 8.210 nan 0.000 0.429 116 R N 3.346 123.724 120.500 -0.203 0.000 2.740 116 R HA 0.653 4.994 4.340 0.001 0.000 0.273 116 R C -1.056 175.171 176.300 -0.122 0.000 0.998 116 R CA -1.073 54.951 56.100 -0.127 0.000 0.900 116 R CB 1.659 31.917 30.300 -0.070 0.000 1.223 116 R HN 0.595 nan 8.270 nan 0.000 0.466 117 R N 1.927 122.390 120.500 -0.063 0.000 2.247 117 R HA 0.204 4.545 4.340 0.001 0.000 0.329 117 R C -0.866 175.479 176.300 0.075 0.000 1.014 117 R CA -0.561 55.537 56.100 -0.004 0.000 0.907 117 R CB 0.951 31.243 30.300 -0.013 0.000 1.146 117 R HN 0.715 nan 8.270 nan 0.000 0.499 118 E N 1.425 121.664 120.200 0.066 0.000 2.436 118 E HA -0.005 4.345 4.350 0.001 0.000 0.262 118 E C -0.502 176.157 176.600 0.098 0.000 1.063 118 E CA 0.711 57.143 56.400 0.054 0.000 0.944 118 E CB 0.849 30.562 29.700 0.021 0.000 0.950 118 E HN 0.544 nan 8.360 nan 0.000 0.444 119 S N 1.711 117.415 115.700 0.007 0.000 2.694 119 S HA 0.082 4.553 4.470 0.001 0.000 0.211 119 S C -0.335 174.119 174.600 -0.244 0.000 1.328 119 S CA -0.235 57.890 58.200 -0.125 0.000 1.236 119 S CB -0.428 62.752 63.200 -0.034 0.000 1.121 119 S HN 0.636 nan 8.310 nan 0.000 0.517 120 T N 1.046 115.454 114.554 -0.243 0.000 2.946 120 T HA 0.004 4.355 4.350 0.001 0.000 0.312 120 T C 0.324 174.875 174.700 -0.248 0.000 1.066 120 T CA -0.134 61.854 62.100 -0.187 0.000 1.138 120 T CB 0.169 68.959 68.868 -0.131 0.000 1.014 120 T HN 0.283 nan 8.240 nan 0.000 0.544 121 N N 3.044 121.651 118.700 -0.154 0.000 2.839 121 N HA 0.180 4.921 4.740 0.001 0.000 0.314 121 N C -0.021 175.429 175.510 -0.101 0.000 1.449 121 N CA -0.208 52.759 53.050 -0.137 0.000 1.050 121 N CB 0.597 39.026 38.487 -0.095 0.000 1.364 121 N HN 0.798 nan 8.380 nan 0.000 0.512 122 E N 0.964 121.100 120.200 -0.107 0.000 2.518 122 E HA 0.395 4.746 4.350 0.001 0.000 0.248 122 E C -0.887 175.685 176.600 -0.047 0.000 1.028 122 E CA -0.453 55.908 56.400 -0.065 0.000 0.922 122 E CB 1.686 31.357 29.700 -0.049 0.000 1.299 122 E HN 0.219 nan 8.360 nan 0.000 0.457 123 E N 0.471 120.660 120.200 -0.019 0.000 2.380 123 E HA 0.322 4.672 4.350 0.001 0.000 0.281 123 E C -2.201 174.414 176.600 0.023 0.000 0.999 123 E CA -0.700 55.711 56.400 0.018 0.000 0.800 123 E CB 1.339 31.037 29.700 -0.002 0.000 1.228 123 E HN 0.243 nan 8.360 nan 0.000 0.436 124 L N 4.795 126.084 121.223 0.110 0.000 2.406 124 L HA 0.422 4.763 4.340 0.001 0.000 0.270 124 L C -1.180 175.861 176.870 0.286 0.000 0.982 124 L CA -0.222 54.694 54.840 0.127 0.000 0.843 124 L CB 0.490 42.665 42.059 0.194 0.000 1.225 124 L HN 0.751 nan 8.230 nan 0.000 0.412 125 Y N 5.267 125.649 120.300 0.137 0.000 3.086 125 Y HA -0.110 4.441 4.550 0.001 0.000 0.214 125 Y C 1.630 177.611 175.900 0.136 0.000 1.174 125 Y CA 1.592 59.775 58.100 0.139 0.000 1.167 125 Y CB -1.472 37.087 38.460 0.165 0.000 1.285 125 Y HN 0.999 nan 8.280 nan 0.000 0.562 126 G N -2.451 106.433 108.800 0.140 0.000 2.194 126 G HA2 -0.293 3.667 3.960 0.001 0.000 0.236 126 G HA3 -0.293 3.667 3.960 0.001 0.000 0.236 126 G C -0.084 174.743 174.900 -0.121 0.000 0.987 126 G CA -0.198 44.887 45.100 -0.026 0.000 0.635 126 G HN 0.338 nan 8.290 nan 0.000 0.520 127 F N 2.446 122.446 119.950 0.084 0.000 2.385 127 F HA 0.403 4.930 4.527 0.001 0.000 0.360 127 F C 0.880 176.736 175.800 0.093 0.000 1.122 127 F CA -0.829 57.226 58.000 0.091 0.000 1.090 127 F CB 0.838 39.899 39.000 0.102 0.000 1.150 127 F HN 0.012 nan 8.300 nan 0.000 0.472 128 N N 4.207 123.067 118.700 0.267 0.000 2.412 128 N HA 0.075 4.815 4.740 0.001 0.000 0.258 128 N C -0.511 175.177 175.510 0.298 0.000 1.236 128 N CA -0.221 52.952 53.050 0.205 0.000 0.882 128 N CB 0.752 39.383 38.487 0.240 0.000 1.066 128 N HN 0.264 nan 8.380 nan 0.000 0.465 129 I N 2.668 123.288 120.570 0.085 0.000 2.566 129 I HA 0.371 4.542 4.170 0.001 0.000 0.303 129 I C 0.015 176.129 176.117 -0.005 0.000 0.983 129 I CA -0.304 61.084 61.300 0.147 0.000 1.235 129 I CB 0.552 38.588 38.000 0.061 0.000 1.386 129 I HN 0.514 nan 8.210 nan 0.000 0.494 130 Y N 1.354 121.671 120.300 0.028 0.000 2.728 130 Y HA 0.480 5.030 4.550 0.001 0.000 0.330 130 Y C -0.449 175.457 175.900 0.011 0.000 1.234 130 Y CA -0.946 57.162 58.100 0.014 0.000 1.070 130 Y CB 1.834 40.301 38.460 0.011 0.000 1.300 130 Y HN 0.400 nan 8.280 nan 0.000 0.467 131 E N 0.874 121.182 120.200 0.180 0.000 2.281 131 E HA 0.241 4.592 4.350 0.001 0.000 0.266 131 E C -2.096 174.540 176.600 0.060 0.000 0.893 131 E CA -0.718 55.741 56.400 0.099 0.000 0.798 131 E CB 1.649 31.384 29.700 0.058 0.000 1.245 131 E HN 0.482 nan 8.360 nan 0.000 0.410 132 D N 1.364 121.791 120.400 0.045 0.000 2.304 132 D HA 0.237 4.877 4.640 0.001 0.000 0.250 132 D C -0.803 175.457 176.300 -0.066 0.000 1.107 132 D CA 0.026 53.983 54.000 -0.073 0.000 0.885 132 D CB 1.355 42.109 40.800 -0.078 0.000 1.192 132 D HN -0.026 nan 8.370 nan 0.000 0.436 133 V N 3.475 123.282 119.914 -0.178 0.000 2.380 133 V HA 0.263 4.383 4.120 0.001 0.000 0.286 133 V C -0.975 175.046 176.094 -0.121 0.000 1.015 133 V CA -0.801 61.461 62.300 -0.063 0.000 0.834 133 V CB 0.042 31.846 31.823 -0.032 0.000 1.009 133 V HN 0.457 nan 8.190 nan 0.000 0.428 134 Y N 5.954 126.251 120.300 -0.005 0.000 2.342 134 Y HA 0.614 5.165 4.550 0.001 0.000 0.334 134 Y C -1.661 174.229 175.900 -0.017 0.000 1.067 134 Y CA -2.329 55.767 58.100 -0.007 0.000 1.128 134 Y CB 1.443 39.896 38.460 -0.011 0.000 1.200 134 Y HN 0.435 nan 8.280 nan 0.000 0.464 135 P HA 0.415 nan 4.420 nan 0.000 0.284 135 P C -1.223 176.099 177.300 0.036 0.000 1.258 135 P CA -0.464 62.673 63.100 0.062 0.000 0.824 135 P CB 2.265 33.993 31.700 0.046 0.000 1.038 136 V N -0.530 119.382 119.914 -0.003 0.000 3.087 136 V HA 0.860 4.981 4.120 0.001 0.000 0.306 136 V C -1.361 174.705 176.094 -0.047 0.000 1.187 136 V CA -0.662 61.610 62.300 -0.047 0.000 0.999 136 V CB 1.661 33.433 31.823 -0.085 0.000 1.049 136 V HN 0.903 nan 8.190 nan 0.000 0.431 137 A N 4.088 126.871 122.820 -0.062 0.000 2.347 137 A HA 1.043 5.364 4.320 0.001 0.000 0.301 137 A C -0.469 177.072 177.584 -0.071 0.000 1.163 137 A CA -0.821 51.188 52.037 -0.047 0.000 0.860 137 A CB 1.985 20.968 19.000 -0.029 0.000 1.367 137 A HN 1.022 nan 8.150 nan 0.000 0.461 138 K N -0.966 119.408 120.400 -0.044 0.000 2.658 138 K HA 0.495 4.815 4.320 0.001 0.000 0.293 138 K C -1.891 174.732 176.600 0.039 0.000 1.026 138 K CA -0.682 55.585 56.287 -0.033 0.000 0.871 138 K CB 2.348 34.794 32.500 -0.090 0.000 1.524 138 K HN 0.711 nan 8.250 nan 0.000 0.400 139 K N 2.203 122.683 120.400 0.133 0.000 2.575 139 K HA 0.079 4.400 4.320 0.001 0.000 0.271 139 K C -1.842 174.878 176.600 0.199 0.000 1.013 139 K CA -0.392 55.975 56.287 0.133 0.000 0.939 139 K CB 1.547 34.076 32.500 0.047 0.000 1.328 139 K HN 0.594 nan 8.250 nan 0.000 0.450 140 E N 3.939 124.229 120.200 0.150 0.000 2.343 140 E HA 0.371 4.721 4.350 0.001 0.000 0.269 140 E C -1.197 175.322 176.600 -0.135 0.000 1.047 140 E CA -0.435 55.854 56.400 -0.186 0.000 0.874 140 E CB 0.799 30.343 29.700 -0.261 0.000 1.033 140 E HN 0.431 nan 8.360 nan 0.000 0.409 141 L N 5.240 126.352 121.223 -0.186 0.000 2.322 141 L HA 0.411 4.752 4.340 0.001 0.000 0.269 141 L C -1.546 175.266 176.870 -0.096 0.000 1.012 141 L CA -1.999 52.784 54.840 -0.094 0.000 0.815 141 L CB 1.619 43.646 42.059 -0.054 0.000 1.295 141 L HN 0.650 nan 8.230 nan 0.000 0.438 142 P HA -0.141 nan 4.420 nan 0.000 0.218 142 P C 0.799 178.072 177.300 -0.044 0.000 1.148 142 P CA 1.251 64.324 63.100 -0.046 0.000 0.822 142 P CB 0.200 31.884 31.700 -0.028 0.000 0.784 143 S N -1.464 114.217 115.700 -0.032 0.000 2.561 143 S HA 0.260 4.730 4.470 0.001 0.000 0.225 143 S C 1.788 176.381 174.600 -0.011 0.000 0.977 143 S CA 0.728 58.920 58.200 -0.012 0.000 0.926 143 S CB -0.627 62.582 63.200 0.016 0.000 0.769 143 S HN 0.404 nan 8.310 nan 0.000 0.533 144 G N 1.560 110.324 108.800 -0.060 0.000 2.238 144 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 144 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 144 G C -0.207 174.647 174.900 -0.076 0.000 0.996 144 G CA -0.205 44.854 45.100 -0.069 0.000 0.632 144 G HN 0.570 nan 8.290 nan 0.000 0.503 145 E N 1.134 121.314 120.200 -0.033 0.000 2.289 145 E HA 0.591 4.942 4.350 0.001 0.000 0.278 145 E C -0.764 175.775 176.600 -0.103 0.000 1.032 145 E CA -0.602 55.805 56.400 0.011 0.000 0.854 145 E CB 1.309 31.056 29.700 0.078 0.000 1.046 145 E HN 0.112 nan 8.360 nan 0.000 0.409 146 F N 1.420 121.364 119.950 -0.010 0.000 2.377 146 F HA 0.396 4.923 4.527 0.001 0.000 0.328 146 F C 0.528 176.284 175.800 -0.073 0.000 1.094 146 F CA -1.034 56.921 58.000 -0.076 0.000 1.093 146 F CB 0.969 39.863 39.000 -0.178 0.000 1.214 146 F HN 0.323 nan 8.300 nan 0.000 0.518 147 I N 2.679 123.366 120.570 0.195 0.000 2.493 147 I HA 0.344 4.514 4.170 0.001 0.000 0.279 147 I C 0.253 176.370 176.117 -0.001 0.000 1.045 147 I CA -0.418 60.908 61.300 0.044 0.000 1.106 147 I CB 1.059 39.050 38.000 -0.015 0.000 1.216 147 I HN 0.623 nan 8.210 nan 0.000 0.459 148 G N 6.661 115.439 108.800 -0.036 0.000 2.522 148 G HA2 0.842 4.803 3.960 0.001 0.000 0.304 148 G HA3 0.842 4.803 3.960 0.001 0.000 0.304 148 G C -0.550 174.261 174.900 -0.147 0.000 1.210 148 G CA -0.452 44.580 45.100 -0.114 0.000 0.960 148 G HN 0.495 nan 8.290 nan 0.000 0.497 149 I N 0.591 121.051 120.570 -0.183 0.000 2.637 149 I HA 0.253 4.424 4.170 0.001 0.000 0.285 149 I C -0.277 175.738 176.117 -0.170 0.000 1.222 149 I CA -0.678 60.516 61.300 -0.176 0.000 1.067 149 I CB 1.705 39.632 38.000 -0.121 0.000 1.279 149 I HN 0.502 nan 8.210 nan 0.000 0.441 150 V N 4.057 123.839 119.914 -0.221 0.000 3.105 150 V HA 0.681 4.801 4.120 0.001 0.000 0.311 150 V C -1.161 174.886 176.094 -0.077 0.000 1.282 150 V CA -0.906 61.290 62.300 -0.173 0.000 1.065 150 V CB 2.577 34.222 31.823 -0.297 0.000 1.136 150 V HN 0.480 nan 8.190 nan 0.000 0.469 151 L N 1.588 122.798 121.223 -0.022 0.000 2.343 151 L HA 0.674 5.014 4.340 0.001 0.000 0.278 151 L C -0.374 176.529 176.870 0.056 0.000 0.996 151 L CA -0.616 54.269 54.840 0.075 0.000 0.831 151 L CB 1.693 43.855 42.059 0.173 0.000 1.232 151 L HN 0.671 nan 8.230 nan 0.000 0.413 152 K N 1.036 121.489 120.400 0.089 0.000 2.313 152 K HA 0.603 4.923 4.320 0.001 0.000 0.235 152 K C -0.388 176.358 176.600 0.244 0.000 1.035 152 K CA -1.078 55.270 56.287 0.103 0.000 0.868 152 K CB 1.376 33.922 32.500 0.076 0.000 1.232 152 K HN 0.485 nan 8.250 nan 0.000 0.459 160 Y N 0.294 120.668 120.300 0.123 0.000 2.555 160 Y HA 0.548 5.099 4.550 0.001 0.000 0.259 160 Y C 0.517 176.462 175.900 0.076 0.000 1.179 160 Y CA -0.772 57.379 58.100 0.084 0.000 1.230 160 Y CB 0.873 39.358 38.460 0.042 0.000 1.146 160 Y HN 0.416 nan 8.280 nan 0.000 0.526 161 Q N 2.256 122.155 119.800 0.167 0.000 2.309 161 Q HA 0.210 4.550 4.340 0.001 0.000 0.273 161 Q C -0.957 175.138 176.000 0.157 0.000 1.040 161 Q CA -0.496 55.376 55.803 0.114 0.000 0.834 161 Q CB 2.838 31.599 28.738 0.038 0.000 1.345 161 Q HN 0.331 nan 8.270 nan 0.000 0.414 162 S N 3.249 119.067 115.700 0.197 0.000 2.498 162 S HA 0.348 4.819 4.470 0.001 0.000 0.281 162 S C -0.122 174.621 174.600 0.239 0.000 1.265 162 S CA -0.282 58.044 58.200 0.210 0.000 1.071 162 S CB 0.213 63.559 63.200 0.244 0.000 0.894 162 S HN 0.550 nan 8.310 nan 0.000 0.491 163 M N 4.934 124.603 119.600 0.115 0.000 2.114 163 M HA 0.419 4.899 4.480 0.001 0.000 0.332 163 M C -1.051 175.278 176.300 0.048 0.000 1.014 163 M CA -0.390 54.998 55.300 0.147 0.000 0.956 163 M CB 1.751 34.486 32.600 0.225 0.000 1.551 163 M HN 0.603 nan 8.290 nan 0.000 0.427 164 V N 6.056 125.952 119.914 -0.029 0.000 2.432 164 V HA 0.266 4.387 4.120 0.001 0.000 0.271 164 V C -0.718 175.445 176.094 0.115 0.000 1.046 164 V CA -0.103 62.074 62.300 -0.205 0.000 0.945 164 V CB 0.225 31.538 31.823 -0.849 0.000 0.992 164 V HN 0.672 nan 8.190 nan 0.000 0.471 165 Y N 3.185 123.350 120.300 -0.225 0.000 2.409 165 Y HA 0.643 5.193 4.550 0.001 0.000 0.339 165 Y C 0.023 175.817 175.900 -0.178 0.000 1.033 165 Y CA -1.158 56.838 58.100 -0.174 0.000 1.094 165 Y CB 2.351 40.745 38.460 -0.111 0.000 1.210 165 Y HN 0.402 nan 8.280 nan 0.000 0.456 166 V N 4.024 123.902 119.914 -0.060 0.000 2.380 166 V HA 0.391 4.511 4.120 0.001 0.000 0.286 166 V C -1.059 175.052 176.094 0.030 0.000 1.015 166 V CA -0.647 61.616 62.300 -0.061 0.000 0.834 166 V CB 0.071 31.777 31.823 -0.196 0.000 1.009 166 V HN 0.894 nan 8.190 nan 0.000 0.428 167 C N 7.848 127.197 119.300 0.082 0.000 2.394 167 C HA 0.557 5.017 4.460 0.001 0.000 0.362 167 C C 0.343 175.468 174.990 0.224 0.000 1.268 167 C CA -0.640 58.456 59.018 0.130 0.000 1.828 167 C CB -0.747 26.998 27.740 0.008 0.000 2.442 167 C HN 0.748 nan 8.230 nan 0.000 0.549 168 I N 7.011 127.731 120.570 0.251 0.000 2.354 168 I HA 0.329 4.499 4.170 0.001 0.000 0.292 168 I C -2.041 174.225 176.117 0.248 0.000 0.989 168 I CA -1.814 59.595 61.300 0.181 0.000 1.188 168 I CB 1.788 39.739 38.000 -0.082 0.000 1.342 168 I HN 0.382 nan 8.210 nan 0.000 0.457 169 P HA 0.183 nan 4.420 nan 0.000 0.285 169 P C 0.699 177.897 177.300 -0.171 0.000 1.259 169 P CA -0.384 62.509 63.100 -0.346 0.000 0.794 169 P CB 1.454 32.952 31.700 -0.337 0.000 0.940 170 L N 2.212 123.288 121.223 -0.245 0.000 2.261 170 L HA -0.163 4.177 4.340 0.001 0.000 0.216 170 L C 2.257 179.052 176.870 -0.125 0.000 1.114 170 L CA 2.193 56.921 54.840 -0.187 0.000 0.777 170 L CB -1.363 40.500 42.059 -0.326 0.000 0.910 170 L HN 0.478 nan 8.230 nan 0.000 0.440 171 T N -4.700 109.781 114.554 -0.122 0.000 3.163 171 T HA -0.038 4.312 4.350 0.001 0.000 0.260 171 T C 1.211 175.892 174.700 -0.032 0.000 1.156 171 T CA 0.952 63.007 62.100 -0.075 0.000 1.072 171 T CB -0.251 68.574 68.868 -0.072 0.000 0.937 171 T HN 0.300 nan 8.240 nan 0.000 0.528 172 N N 0.589 119.295 118.700 0.010 0.000 2.250 172 N HA 0.229 4.969 4.740 0.001 0.000 0.190 172 N C 0.456 176.029 175.510 0.106 0.000 1.116 172 N CA 0.092 53.185 53.050 0.072 0.000 0.881 172 N CB 0.959 39.563 38.487 0.195 0.000 1.006 172 N HN 0.536 nan 8.380 nan 0.000 0.491 173 V N -1.753 118.225 119.914 0.107 0.000 3.234 173 V HA 0.546 4.667 4.120 0.001 0.000 0.317 173 V C -0.145 175.964 176.094 0.025 0.000 1.081 173 V CA -0.799 61.569 62.300 0.112 0.000 1.037 173 V CB 1.803 33.684 31.823 0.095 0.000 1.148 173 V HN -0.038 nan 8.190 nan 0.000 0.453 174 E N 1.432 121.644 120.200 0.021 0.000 2.340 174 E HA 0.542 4.893 4.350 0.001 0.000 0.273 174 E C -2.793 173.808 176.600 0.002 0.000 0.891 174 E CA -1.923 54.476 56.400 -0.002 0.000 0.757 174 E CB 3.011 32.702 29.700 -0.017 0.000 1.231 174 E HN 0.707 nan 8.360 nan 0.000 0.439 175 P HA 0.047 nan 4.420 nan 0.000 0.293 175 P C -0.191 177.106 177.300 -0.004 0.000 1.304 175 P CA -0.456 62.640 63.100 -0.005 0.000 0.767 175 P CB 0.799 32.496 31.700 -0.004 0.000 1.247 176 S N -0.877 114.818 115.700 -0.009 0.000 2.584 176 S HA 0.167 4.638 4.470 0.001 0.000 0.270 176 S C 0.848 175.457 174.600 0.014 0.000 1.346 176 S CA -0.414 57.778 58.200 -0.013 0.000 1.018 176 S CB -0.714 62.476 63.200 -0.016 0.000 0.899 176 S HN 0.320 nan 8.310 nan 0.000 0.542 177 L N 2.136 123.374 121.223 0.025 0.000 3.122 177 L HA 0.334 4.675 4.340 0.001 0.000 0.274 177 L C 0.734 177.699 176.870 0.159 0.000 1.222 177 L CA -0.275 54.648 54.840 0.140 0.000 1.028 177 L CB -0.386 41.849 42.059 0.293 0.000 1.386 177 L HN 0.731 nan 8.230 nan 0.000 0.578 178 A N 0.071 122.920 122.820 0.049 0.000 2.492 178 A HA 0.472 4.793 4.320 0.001 0.000 0.254 178 A C 1.336 178.941 177.584 0.034 0.000 1.091 178 A CA 1.101 53.157 52.037 0.032 0.000 0.768 178 A CB 0.131 19.129 19.000 -0.004 0.000 1.028 178 A HN 0.670 nan 8.150 nan 0.000 0.498 179 G N 2.724 111.544 108.800 0.033 0.000 2.659 179 G HA2 -0.260 3.700 3.960 0.001 0.000 0.212 179 G HA3 -0.260 3.700 3.960 0.001 0.000 0.212 179 G C 0.517 175.403 174.900 -0.023 0.000 1.226 179 G CA 0.550 45.651 45.100 0.003 0.000 0.739 179 G HN 1.446 nan 8.290 nan 0.000 0.528 180 R N 0.629 121.115 120.500 -0.023 0.000 2.719 180 R HA 0.841 5.182 4.340 0.001 0.000 0.233 180 R C 0.777 176.982 176.300 -0.158 0.000 1.257 180 R CA -0.172 55.887 56.100 -0.069 0.000 1.109 180 R CB 0.802 31.077 30.300 -0.042 0.000 1.447 180 R HN 1.199 nan 8.270 nan 0.000 0.537 181 V N -2.613 117.185 119.914 -0.193 0.000 3.336 181 V HA 0.812 4.933 4.120 0.001 0.000 0.314 181 V C 0.198 176.173 176.094 -0.198 0.000 1.088 181 V CA -0.850 61.255 62.300 -0.325 0.000 1.033 181 V CB 1.034 32.702 31.823 -0.258 0.000 1.181 181 V HN 1.001 nan 8.190 nan 0.000 0.449 182 A N 1.346 124.050 122.820 -0.194 0.000 2.388 182 A HA 0.577 4.898 4.320 0.001 0.000 0.257 182 A C 0.522 178.080 177.584 -0.044 0.000 1.095 182 A CA -0.646 51.362 52.037 -0.048 0.000 0.791 182 A CB -0.011 18.996 19.000 0.011 0.000 1.029 182 A HN 0.905 nan 8.150 nan 0.000 0.489 183 R N 1.488 121.977 120.500 -0.018 0.000 2.582 183 R HA 0.220 4.560 4.340 0.001 0.000 0.271 183 R C 0.879 177.169 176.300 -0.018 0.000 1.078 183 R CA -0.837 55.251 56.100 -0.020 0.000 1.127 183 R CB 0.465 30.757 30.300 -0.012 0.000 1.038 183 R HN 0.790 nan 8.270 nan 0.000 0.500 184 R N 1.611 122.098 120.500 -0.021 0.000 2.335 184 R HA -0.293 4.047 4.340 0.001 0.000 0.224 184 R C 0.045 176.336 176.300 -0.014 0.000 1.071 184 R CA 2.161 58.250 56.100 -0.019 0.000 0.786 184 R CB -0.672 29.618 30.300 -0.017 0.000 0.969 184 R HN 0.650 nan 8.270 nan 0.000 0.375 185 N N 0.616 119.309 118.700 -0.011 0.000 2.733 185 N HA 0.123 4.864 4.740 0.001 0.000 0.271 185 N C -1.235 174.270 175.510 -0.008 0.000 1.720 185 N CA -0.111 52.934 53.050 -0.009 0.000 0.803 185 N CB 1.297 39.779 38.487 -0.008 0.000 1.208 185 N HN 0.206 nan 8.380 nan 0.000 0.498 186 E N 0.236 120.434 120.200 -0.003 0.000 2.398 186 E HA 0.272 4.622 4.350 0.001 0.000 0.263 186 E C -0.801 175.795 176.600 -0.007 0.000 1.046 186 E CA -0.031 56.370 56.400 0.001 0.000 0.908 186 E CB 0.675 30.385 29.700 0.017 0.000 0.963 186 E HN -0.017 nan 8.360 nan 0.000 0.431 187 V N 5.811 125.719 119.914 -0.010 0.000 2.462 187 V HA 0.171 4.291 4.120 0.001 0.000 0.288 187 V C -0.435 175.648 176.094 -0.018 0.000 1.020 187 V CA -0.800 61.485 62.300 -0.024 0.000 0.857 187 V CB 1.328 33.133 31.823 -0.029 0.000 1.013 187 V HN 0.606 nan 8.190 nan 0.000 0.431 188 V N 2.345 122.248 119.914 -0.019 0.000 2.834 188 V HA 0.628 4.748 4.120 0.001 0.000 0.301 188 V C -0.069 176.026 176.094 0.002 0.000 1.066 188 V CA -0.578 61.720 62.300 -0.004 0.000 1.052 188 V CB 1.439 33.265 31.823 0.004 0.000 1.021 188 V HN 0.844 nan 8.190 nan 0.000 0.480 189 K N 2.561 122.972 120.400 0.019 0.000 2.182 189 K HA 0.495 4.816 4.320 0.001 0.000 0.262 189 K C -1.926 174.730 176.600 0.093 0.000 0.957 189 K CA -0.758 55.548 56.287 0.032 0.000 0.842 189 K CB 1.633 34.133 32.500 -0.000 0.000 1.099 189 K HN 0.921 nan 8.250 nan 0.000 0.438 190 Y N 2.086 122.369 120.300 -0.028 0.000 2.421 190 Y HA 0.257 4.807 4.550 0.001 0.000 0.339 190 Y C -1.236 174.665 175.900 0.002 0.000 0.996 190 Y CA -0.650 57.447 58.100 -0.006 0.000 1.046 190 Y CB 1.777 40.249 38.460 0.019 0.000 1.226 190 Y HN 0.623 nan 8.280 nan 0.000 0.445 191 E N 4.676 124.549 120.200 -0.545 0.000 2.227 191 E HA 0.374 4.724 4.350 0.001 0.000 0.282 191 E C -1.096 175.208 176.600 -0.494 0.000 1.015 191 E CA -0.790 55.387 56.400 -0.372 0.000 0.823 191 E CB 1.913 31.430 29.700 -0.304 0.000 1.081 191 E HN 0.408 nan 8.360 nan 0.000 0.396 192 V N 5.674 125.564 119.914 -0.041 0.000 2.432 192 V HA 0.180 4.300 4.120 0.001 0.000 0.271 192 V C -2.140 173.995 176.094 0.069 0.000 1.046 192 V CA -1.766 60.635 62.300 0.167 0.000 0.945 192 V CB 0.837 32.818 31.823 0.263 0.000 0.992 192 V HN 0.562 nan 8.190 nan 0.000 0.471 193 P HA 0.129 nan 4.420 nan 0.000 0.282 193 P C 0.859 178.202 177.300 0.072 0.000 1.262 193 P CA -0.091 63.038 63.100 0.049 0.000 0.773 193 P CB 1.356 33.089 31.700 0.055 0.000 0.879 194 V N 2.900 122.849 119.914 0.060 0.000 2.439 194 V HA -0.314 3.807 4.120 0.001 0.000 0.253 194 V C 1.301 177.426 176.094 0.052 0.000 1.074 194 V CA 2.370 64.711 62.300 0.068 0.000 1.076 194 V CB -0.758 31.104 31.823 0.065 0.000 0.664 194 V HN 0.425 nan 8.190 nan 0.000 0.461 195 D N -0.187 120.235 120.400 0.037 0.000 2.097 195 D HA -0.134 4.507 4.640 0.001 0.000 0.195 195 D C 2.051 178.362 176.300 0.018 0.000 0.989 195 D CA 1.529 55.539 54.000 0.017 0.000 0.827 195 D CB -0.452 40.354 40.800 0.009 0.000 0.966 195 D HN 0.443 nan 8.370 nan 0.000 0.456 196 L N 0.198 121.450 121.223 0.049 0.000 2.187 196 L HA -0.127 4.213 4.340 0.001 0.000 0.213 196 L C 1.887 178.779 176.870 0.036 0.000 1.100 196 L CA 1.153 56.025 54.840 0.052 0.000 0.765 196 L CB -0.307 41.825 42.059 0.122 0.000 0.904 196 L HN 0.153 nan 8.230 nan 0.000 0.437 197 M N -0.765 118.869 119.600 0.056 0.000 2.193 197 M HA -0.178 4.302 4.480 0.001 0.000 0.265 197 M C 2.147 178.468 176.300 0.035 0.000 1.071 197 M CA 1.432 56.769 55.300 0.062 0.000 1.140 197 M CB -0.091 32.565 32.600 0.093 0.000 1.369 197 M HN 0.134 nan 8.290 nan 0.000 0.423 198 K N 0.027 120.432 120.400 0.009 0.000 2.001 198 K HA -0.120 4.200 4.320 0.001 0.000 0.208 198 K C 1.831 178.384 176.600 -0.078 0.000 1.048 198 K CA 0.983 57.248 56.287 -0.036 0.000 0.932 198 K CB -0.172 32.295 32.500 -0.053 0.000 0.715 198 K HN 0.153 nan 8.250 nan 0.000 0.437 199 E N 1.142 121.298 120.200 -0.073 0.000 2.204 199 E HA -0.134 4.216 4.350 0.001 0.000 0.195 199 E C 2.040 178.589 176.600 -0.084 0.000 0.990 199 E CA 0.847 57.190 56.400 -0.096 0.000 0.821 199 E CB -0.156 29.503 29.700 -0.069 0.000 0.750 199 E HN 0.307 nan 8.360 nan 0.000 0.477 200 L N -0.049 121.143 121.223 -0.051 0.000 2.044 200 L HA -0.110 4.230 4.340 0.001 0.000 0.205 200 L C 2.486 179.378 176.870 0.037 0.000 1.075 200 L CA 0.648 55.459 54.840 -0.049 0.000 0.747 200 L CB -0.349 41.699 42.059 -0.019 0.000 0.903 200 L HN 0.113 nan 8.230 nan 0.000 0.435 201 L N -0.310 120.959 121.223 0.078 0.000 2.042 201 L HA -0.278 4.062 4.340 0.001 0.000 0.210 201 L C 2.671 179.601 176.870 0.100 0.000 1.076 201 L CA 1.523 56.438 54.840 0.126 0.000 0.749 201 L CB -0.568 41.541 42.059 0.082 0.000 0.893 201 L HN 0.247 nan 8.230 nan 0.000 0.432 202 K N -0.033 120.361 120.400 -0.010 0.000 2.057 202 K HA -0.155 4.165 4.320 0.001 0.000 0.207 202 K C 2.256 178.906 176.600 0.084 0.000 1.049 202 K CA 1.332 57.622 56.287 0.006 0.000 0.931 202 K CB -0.307 31.980 32.500 -0.354 0.000 0.714 202 K HN 0.293 nan 8.250 nan 0.000 0.440 203 A N 1.174 123.965 122.820 -0.049 0.000 1.917 203 A HA -0.194 4.126 4.320 0.001 0.000 0.219 203 A C 1.958 179.451 177.584 -0.152 0.000 1.182 203 A CA 1.519 53.476 52.037 -0.134 0.000 0.633 203 A CB -0.713 18.113 19.000 -0.291 0.000 0.819 203 A HN 0.177 nan 8.150 nan 0.000 0.448 204 F N -0.138 119.777 119.950 -0.057 0.000 2.113 204 F HA -0.055 4.473 4.527 0.001 0.000 0.297 204 F C 2.134 177.943 175.800 0.015 0.000 1.103 204 F CA 1.073 58.994 58.000 -0.131 0.000 1.248 204 F CB -0.531 38.270 39.000 -0.333 0.000 0.999 204 F HN 0.095 nan 8.300 nan 0.000 0.475 205 I N 0.558 121.285 120.570 0.262 0.000 2.597 205 I HA -0.260 3.910 4.170 0.001 0.000 0.262 205 I C 1.757 178.083 176.117 0.349 0.000 1.194 205 I CA 1.480 62.960 61.300 0.299 0.000 1.437 205 I CB -0.546 37.693 38.000 0.399 0.000 1.096 205 I HN 0.264 nan 8.210 nan 0.000 0.451 206 I N -3.467 117.292 120.570 0.315 0.000 4.050 206 I HA 0.412 4.582 4.170 0.001 0.000 0.327 206 I C 1.824 178.144 176.117 0.338 0.000 1.473 206 I CA -0.033 61.468 61.300 0.335 0.000 1.124 206 I CB 0.202 38.307 38.000 0.175 0.000 1.129 206 I HN -0.108 nan 8.210 nan 0.000 0.428 207 A N 1.475 124.466 122.820 0.285 0.000 1.898 207 A HA 0.281 4.601 4.320 0.001 0.000 0.214 207 A C 1.161 178.918 177.584 0.288 0.000 1.183 207 A CA 1.332 53.519 52.037 0.251 0.000 0.622 207 A CB -0.347 18.792 19.000 0.231 0.000 0.824 207 A HN 0.693 nan 8.150 nan 0.000 0.444 208 S N -2.749 113.068 115.700 0.195 0.000 2.578 208 S HA 0.328 4.799 4.470 0.001 0.000 0.272 208 S C 0.040 174.270 174.600 -0.616 0.000 1.145 208 S CA 0.166 58.267 58.200 -0.165 0.000 0.835 208 S CB 0.890 64.020 63.200 -0.118 0.000 1.104 208 S HN 0.260 nan 8.310 nan 0.000 0.458 209 E N 0.758 120.324 120.200 -1.056 0.000 2.150 209 E HA -0.096 4.254 4.350 0.001 0.000 0.193 209 E C 1.383 177.782 176.600 -0.335 0.000 0.985 209 E CA 1.937 57.767 56.400 -0.951 0.000 0.814 209 E CB -0.378 28.923 29.700 -0.664 0.000 0.752 209 E HN 0.792 nan 8.360 nan 0.000 0.466 210 T N -0.453 113.951 114.554 -0.250 0.000 2.595 210 T HA -0.211 4.139 4.350 0.001 0.000 0.264 210 T C 1.484 176.171 174.700 -0.021 0.000 1.058 210 T CA 1.772 63.795 62.100 -0.128 0.000 1.166 210 T CB -0.869 67.892 68.868 -0.178 0.000 0.863 210 T HN 0.407 nan 8.240 nan 0.000 0.415 211 H N 0.917 119.996 119.070 0.015 0.000 2.292 211 H HA -0.148 4.408 4.556 0.001 0.000 0.292 211 H C 2.541 177.864 175.328 -0.008 0.000 1.100 211 H CA 1.815 57.904 56.048 0.069 0.000 1.238 211 H CB -0.062 29.799 29.762 0.165 0.000 1.355 211 H HN 0.294 nan 8.280 nan 0.000 0.484 212 K N 0.518 120.992 120.400 0.124 0.000 2.074 212 K HA -0.215 4.106 4.320 0.001 0.000 0.209 212 K C 1.868 178.518 176.600 0.084 0.000 1.048 212 K CA 1.734 58.087 56.287 0.111 0.000 0.926 212 K CB 0.060 32.645 32.500 0.142 0.000 0.713 212 K HN 0.249 nan 8.250 nan 0.000 0.444 213 N N 1.570 120.307 118.700 0.062 0.000 2.043 213 N HA -0.176 4.564 4.740 0.001 0.000 0.193 213 N C 1.343 176.929 175.510 0.126 0.000 1.037 213 N CA 1.689 54.782 53.050 0.073 0.000 0.851 213 N CB -0.628 37.888 38.487 0.048 0.000 1.027 213 N HN 0.310 nan 8.380 nan 0.000 0.422 214 D N 1.041 121.551 120.400 0.184 0.000 2.106 214 D HA -0.130 4.511 4.640 0.001 0.000 0.191 214 D C 1.985 178.491 176.300 0.344 0.000 0.997 214 D CA 0.705 54.919 54.000 0.357 0.000 0.834 214 D CB -0.305 40.810 40.800 0.526 0.000 0.956 214 D HN 0.188 nan 8.370 nan 0.000 0.448 215 I N 0.841 121.469 120.570 0.097 0.000 2.361 215 I HA -0.159 4.011 4.170 0.001 0.000 0.251 215 I C 2.452 178.675 176.117 0.177 0.000 1.133 215 I CA 0.614 61.981 61.300 0.111 0.000 1.413 215 I CB -1.042 36.941 38.000 -0.028 0.000 1.073 215 I HN -0.080 nan 8.210 nan 0.000 0.424 216 V N 0.605 120.593 119.914 0.123 0.000 2.407 216 V HA -0.181 3.939 4.120 0.001 0.000 0.245 216 V C 2.552 178.684 176.094 0.064 0.000 1.041 216 V CA 1.401 63.745 62.300 0.072 0.000 1.040 216 V CB -0.611 31.244 31.823 0.054 0.000 0.671 216 V HN 0.339 nan 8.190 nan 0.000 0.455 217 K N -0.334 120.124 120.400 0.097 0.000 2.057 217 K HA -0.194 4.126 4.320 0.001 0.000 0.206 217 K C 2.135 178.783 176.600 0.079 0.000 1.050 217 K CA 1.623 57.944 56.287 0.058 0.000 0.935 217 K CB -0.265 32.256 32.500 0.034 0.000 0.715 217 K HN 0.359 nan 8.250 nan 0.000 0.439 218 F N 1.900 121.858 119.950 0.014 0.000 2.046 218 F HA -0.202 4.325 4.527 0.000 0.000 0.297 218 F C 1.615 177.431 175.800 0.028 0.000 1.123 218 F CA 1.498 59.529 58.000 0.052 0.000 1.199 218 F CB -0.626 38.566 39.000 0.321 0.000 0.972 218 F HN -0.046 nan 8.300 nan 0.000 0.474 219 L N 0.114 121.178 121.223 -0.265 0.000 2.042 219 L HA -0.229 4.112 4.340 0.001 0.000 0.210 219 L C 2.676 179.360 176.870 -0.311 0.000 1.076 219 L CA 1.624 56.200 54.840 -0.439 0.000 0.749 219 L CB -0.748 41.182 42.059 -0.214 0.000 0.893 219 L HN 0.105 nan 8.230 nan 0.000 0.432 220 R N -0.193 120.211 120.500 -0.160 0.000 2.241 220 R HA -0.108 4.233 4.340 0.001 0.000 0.224 220 R C 2.401 178.639 176.300 -0.104 0.000 1.101 220 R CA 1.402 57.435 56.100 -0.112 0.000 0.995 220 R CB -0.122 30.149 30.300 -0.048 0.000 0.870 220 R HN 0.519 nan 8.270 nan 0.000 0.463 221 S N 0.165 115.787 115.700 -0.130 0.000 2.441 221 S HA 0.039 4.509 4.470 0.001 0.000 0.224 221 S C 1.898 176.431 174.600 -0.112 0.000 1.043 221 S CA 0.117 58.266 58.200 -0.084 0.000 0.948 221 S CB -0.217 62.960 63.200 -0.037 0.000 0.810 221 S HN 0.165 nan 8.310 nan 0.000 0.504 222 I N 2.840 123.256 120.570 -0.258 0.000 2.502 222 I HA -0.070 4.100 4.170 0.001 0.000 0.258 222 I C 1.263 177.299 176.117 -0.135 0.000 1.172 222 I CA 0.900 62.060 61.300 -0.233 0.000 1.430 222 I CB -0.688 37.025 38.000 -0.479 0.000 1.086 222 I HN 0.492 nan 8.210 nan 0.000 0.440 223 I N 0.000 120.484 120.570 -0.143 0.000 2.984 223 I HA 0.000 4.170 4.170 0.001 0.000 0.288 223 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 223 I CB 0.000 37.937 38.000 -0.105 0.000 1.214 223 I HN 0.000 nan 8.210 nan 0.000 0.494