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_A 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 LKHKQRAVGY 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 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 I N 3.823 124.302 120.570 -0.152 0.000 2.692 2 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 2 I C 0.560 176.473 176.117 -0.339 0.000 1.159 2 I CA 0.430 61.644 61.300 -0.142 0.000 1.423 2 I CB 0.240 38.195 38.000 -0.075 0.000 1.380 2 I HN 0.455 nan 8.210 nan 0.000 0.580 3 H N 5.009 124.074 119.070 -0.008 0.000 2.622 3 H HA 0.300 4.855 4.556 -0.000 0.000 0.363 3 H C -0.532 174.791 175.328 -0.009 0.000 1.151 3 H CA -1.054 54.989 56.048 -0.008 0.000 1.184 3 H CB 2.239 31.997 29.762 -0.008 0.000 1.643 3 H HN 0.344 nan 8.280 nan 0.000 0.531 4 L N 3.684 124.964 121.223 0.095 0.000 2.597 4 L HA 0.057 4.396 4.340 -0.000 0.000 0.271 4 L C -0.104 176.800 176.870 0.057 0.000 1.157 4 L CA 0.751 55.622 54.840 0.051 0.000 0.928 4 L CB -0.716 41.365 42.059 0.037 0.000 1.216 4 L HN 0.772 nan 8.230 nan 0.000 0.481 5 T N 1.314 115.890 114.554 0.038 0.000 2.861 5 T HA 0.323 4.673 4.350 -0.000 0.000 0.287 5 T C -0.157 174.548 174.700 0.009 0.000 1.003 5 T CA -0.712 61.403 62.100 0.025 0.000 0.977 5 T CB 1.595 70.480 68.868 0.027 0.000 0.996 5 T HN 0.584 nan 8.240 nan 0.000 0.448 6 S N 2.212 117.914 115.700 0.003 0.000 2.465 6 S HA 0.428 4.898 4.470 -0.000 0.000 0.279 6 S C 0.320 174.913 174.600 -0.012 0.000 1.201 6 S CA -0.795 57.403 58.200 -0.003 0.000 1.053 6 S CB -0.288 62.911 63.200 -0.001 0.000 0.953 6 S HN 0.982 nan 8.310 nan 0.000 0.488 7 V N 4.006 123.908 119.914 -0.019 0.000 2.313 7 V HA 0.557 4.677 4.120 -0.000 0.000 0.252 7 V C 0.222 176.283 176.094 -0.054 0.000 1.112 7 V CA -0.501 61.774 62.300 -0.041 0.000 0.984 7 V CB -0.304 31.492 31.823 -0.045 0.000 1.157 7 V HN 0.744 nan 8.190 nan 0.000 0.493 8 E N 2.959 123.124 120.200 -0.059 0.000 2.396 8 E HA 0.809 5.158 4.350 -0.000 0.000 0.251 8 E C -0.248 176.250 176.600 -0.170 0.000 0.949 8 E CA -0.934 55.427 56.400 -0.064 0.000 0.834 8 E CB 2.462 32.176 29.700 0.023 0.000 1.309 8 E HN 0.728 nan 8.360 nan 0.000 0.405 9 A N 0.855 123.535 122.820 -0.234 0.000 2.260 9 A HA 0.407 4.727 4.320 -0.000 0.000 0.314 9 A C -0.286 177.186 177.584 -0.187 0.000 1.257 9 A CA -0.585 51.214 52.037 -0.395 0.000 0.871 9 A CB 0.114 18.651 19.000 -0.771 0.000 1.166 9 A HN 0.436 nan 8.150 nan 0.000 0.522 10 S N 1.933 117.548 115.700 -0.142 0.000 2.410 10 S HA 0.520 4.990 4.470 -0.000 0.000 0.304 10 S C -0.314 174.279 174.600 -0.013 0.000 1.095 10 S CA -0.619 57.552 58.200 -0.048 0.000 1.089 10 S CB 0.825 64.004 63.200 -0.037 0.000 0.968 10 S HN 0.499 nan 8.310 nan 0.000 0.480 11 V N 3.776 123.712 119.914 0.037 0.000 2.394 11 V HA 0.727 4.847 4.120 -0.000 0.000 0.282 11 V C 0.321 176.473 176.094 0.097 0.000 1.031 11 V CA -0.391 61.960 62.300 0.086 0.000 0.881 11 V CB 1.129 33.030 31.823 0.131 0.000 0.982 11 V HN 1.074 nan 8.190 nan 0.000 0.451 12 S N 4.183 119.940 115.700 0.096 0.000 2.667 12 S HA 0.775 5.245 4.470 -0.000 0.000 0.292 12 S C -1.060 173.624 174.600 0.141 0.000 1.126 12 S CA -0.670 57.592 58.200 0.104 0.000 0.881 12 S CB 2.142 65.368 63.200 0.044 0.000 1.132 12 S HN 0.615 nan 8.310 nan 0.000 0.492 13 F N 2.284 122.227 119.950 -0.011 0.000 2.359 13 F HA 0.542 5.069 4.527 -0.000 0.000 0.369 13 F C -0.261 175.465 175.800 -0.123 0.000 1.084 13 F CA -0.584 57.367 58.000 -0.082 0.000 1.096 13 F CB 0.417 39.317 39.000 -0.167 0.000 1.335 13 F HN 0.884 nan 8.300 nan 0.000 0.457 14 E N 3.906 123.759 120.200 -0.580 0.000 2.359 14 E HA 0.251 4.601 4.350 -0.000 0.000 0.266 14 E C -0.447 175.812 176.600 -0.568 0.000 0.920 14 E CA -1.074 54.996 56.400 -0.550 0.000 0.788 14 E CB 1.006 30.553 29.700 -0.255 0.000 1.279 14 E HN 0.556 nan 8.360 nan 0.000 0.438 15 N N 0.839 119.283 118.700 -0.427 0.000 2.782 15 N HA -0.340 4.400 4.740 -0.000 0.000 0.274 15 N C 0.762 176.107 175.510 -0.274 0.000 0.962 15 N CA 1.605 54.479 53.050 -0.293 0.000 0.848 15 N CB -1.628 36.755 38.487 -0.175 0.000 0.923 15 N HN 1.115 nan 8.380 nan 0.000 0.575 16 G N -0.158 108.409 108.800 -0.388 0.000 4.677 16 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.215 16 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.215 16 G C -0.270 174.572 174.900 -0.095 0.000 1.506 16 G CA 0.286 45.281 45.100 -0.176 0.000 1.016 16 G HN 0.660 nan 8.290 nan 0.000 0.653 17 K N 1.478 121.816 120.400 -0.103 0.000 2.237 17 K HA 0.511 4.830 4.320 -0.000 0.000 0.270 17 K C 0.232 176.829 176.600 -0.004 0.000 1.015 17 K CA -0.579 55.692 56.287 -0.027 0.000 0.949 17 K CB 1.362 33.824 32.500 -0.065 0.000 0.976 17 K HN 0.249 nan 8.250 nan 0.000 0.472 18 I N 2.922 123.555 120.570 0.105 0.000 2.556 18 I HA 0.022 4.192 4.170 -0.000 0.000 0.284 18 I C 0.311 176.460 176.117 0.054 0.000 1.114 18 I CA 0.065 61.459 61.300 0.157 0.000 1.418 18 I CB 0.591 38.697 38.000 0.178 0.000 1.394 18 I HN 0.306 nan 8.210 nan 0.000 0.552 19 V N 6.699 126.646 119.914 0.055 0.000 3.046 19 V HA 0.738 4.857 4.120 -0.000 0.000 0.316 19 V C -0.178 175.969 176.094 0.088 0.000 1.104 19 V CA -0.812 61.507 62.300 0.031 0.000 1.006 19 V CB 2.469 34.279 31.823 -0.021 0.000 1.058 19 V HN 0.573 nan 8.190 nan 0.000 0.440 20 V N 0.396 120.375 119.914 0.108 0.000 2.932 20 V HA 0.752 4.872 4.120 -0.000 0.000 0.307 20 V C -1.047 175.080 176.094 0.056 0.000 1.147 20 V CA -0.845 61.519 62.300 0.107 0.000 0.951 20 V CB 2.215 34.168 31.823 0.217 0.000 1.031 20 V HN 0.882 nan 8.190 nan 0.000 0.426 21 R N 3.161 123.647 120.500 -0.024 0.000 2.599 21 R HA 0.902 5.242 4.340 -0.000 0.000 0.295 21 R C -1.495 174.728 176.300 -0.128 0.000 0.963 21 R CA -0.695 55.377 56.100 -0.046 0.000 0.883 21 R CB 2.246 32.523 30.300 -0.039 0.000 1.171 21 R HN 0.793 nan 8.270 nan 0.000 0.450 22 L N 3.093 124.240 121.223 -0.128 0.000 2.409 22 L HA 0.594 4.934 4.340 -0.000 0.000 0.262 22 L C -2.382 174.413 176.870 -0.125 0.000 0.992 22 L CA -2.221 52.502 54.840 -0.195 0.000 0.817 22 L CB 2.728 44.634 42.059 -0.255 0.000 1.350 22 L HN 0.424 nan 8.230 nan 0.000 0.411 23 P HA 0.275 nan 4.420 nan 0.000 0.281 23 P C -0.163 177.097 177.300 -0.067 0.000 1.249 23 P CA -0.187 62.865 63.100 -0.079 0.000 0.810 23 P CB 1.561 33.214 31.700 -0.077 0.000 1.008 24 I N -2.178 118.372 120.570 -0.035 0.000 3.994 24 I HA 0.283 4.453 4.170 -0.000 0.000 0.323 24 I C 0.503 176.629 176.117 0.016 0.000 1.501 24 I CA -0.107 61.186 61.300 -0.011 0.000 1.112 24 I CB 0.564 38.562 38.000 -0.003 0.000 1.254 24 I HN 0.172 nan 8.210 nan 0.000 0.495 25 T N 0.840 115.394 114.554 -0.001 0.000 3.144 25 T HA 0.380 4.730 4.350 -0.000 0.000 0.290 25 T C 0.217 174.914 174.700 -0.006 0.000 0.966 25 T CA -0.096 62.007 62.100 0.005 0.000 0.907 25 T CB 0.160 69.031 68.868 0.005 0.000 1.152 25 T HN 0.277 nan 8.240 nan 0.000 0.532 26 R N 2.992 123.484 120.500 -0.014 0.000 2.721 26 R HA 0.293 4.633 4.340 -0.000 0.000 0.272 26 R C -3.004 173.284 176.300 -0.020 0.000 1.721 26 R CA -1.321 54.770 56.100 -0.016 0.000 1.325 26 R CB 1.521 31.810 30.300 -0.020 0.000 1.271 26 R HN 0.273 nan 8.270 nan 0.000 0.556 27 P HA 0.063 nan 4.420 nan 0.000 0.268 27 P C -0.445 176.850 177.300 -0.008 0.000 1.204 27 P CA 0.255 63.349 63.100 -0.010 0.000 0.768 27 P CB 1.098 32.796 31.700 -0.002 0.000 0.842 28 T N 0.212 114.761 114.554 -0.007 0.000 2.864 28 T HA 0.246 4.596 4.350 -0.000 0.000 0.289 28 T C 1.151 175.862 174.700 0.017 0.000 1.082 28 T CA -0.409 61.691 62.100 -0.000 0.000 1.009 28 T CB 1.036 69.897 68.868 -0.012 0.000 1.234 28 T HN 0.372 nan 8.240 nan 0.000 0.526 29 S N -0.464 115.251 115.700 0.025 0.000 2.660 29 S HA 0.084 4.554 4.470 -0.000 0.000 0.223 29 S C 1.036 175.666 174.600 0.050 0.000 0.963 29 S CA 0.331 58.557 58.200 0.043 0.000 0.932 29 S CB -0.190 63.035 63.200 0.042 0.000 0.775 29 S HN 0.460 nan 8.310 nan 0.000 0.531 30 K N -0.009 120.414 120.400 0.038 0.000 2.504 30 K HA 0.488 4.808 4.320 -0.000 0.000 0.203 30 K C 0.351 176.984 176.600 0.054 0.000 1.350 30 K CA 0.270 56.586 56.287 0.048 0.000 0.953 30 K CB 0.577 33.114 32.500 0.062 0.000 1.243 30 K HN 0.388 nan 8.250 nan 0.000 0.534 31 I N 1.399 121.968 120.570 -0.000 0.000 3.108 31 I HA 0.442 4.612 4.170 -0.000 0.000 0.312 31 I C -0.558 175.547 176.117 -0.019 0.000 1.095 31 I CA -1.062 60.220 61.300 -0.029 0.000 1.000 31 I CB 2.207 40.122 38.000 -0.142 0.000 1.229 31 I HN 0.042 nan 8.210 nan 0.000 0.454 32 R N 1.121 121.602 120.500 -0.033 0.000 3.452 32 R HA 0.373 4.713 4.340 -0.000 0.000 0.279 32 R C -2.464 173.794 176.300 -0.070 0.000 0.955 32 R CA -0.933 55.146 56.100 -0.034 0.000 0.835 32 R CB 0.568 30.861 30.300 -0.012 0.000 1.357 32 R HN 0.229 nan 8.270 nan 0.000 0.536 33 V N 1.717 121.600 119.914 -0.052 0.000 2.376 33 V HA 0.432 4.552 4.120 -0.000 0.000 0.287 33 V C -0.370 175.683 176.094 -0.069 0.000 1.015 33 V CA -0.609 61.650 62.300 -0.067 0.000 0.834 33 V CB 1.490 33.348 31.823 0.060 0.000 1.001 33 V HN 0.569 nan 8.190 nan 0.000 0.428 34 K N 3.358 123.592 120.400 -0.276 0.000 2.185 34 K HA 0.645 4.964 4.320 -0.000 0.000 0.240 34 K C -0.584 176.001 176.600 -0.024 0.000 0.983 34 K CA -0.955 55.227 56.287 -0.176 0.000 0.873 34 K CB 2.311 34.663 32.500 -0.246 0.000 1.118 34 K HN 0.474 nan 8.250 nan 0.000 0.441 35 K N 1.885 122.355 120.400 0.116 0.000 2.221 35 K HA 0.322 4.642 4.320 -0.000 0.000 0.258 35 K C -1.106 175.582 176.600 0.147 0.000 0.944 35 K CA -0.725 55.595 56.287 0.056 0.000 0.823 35 K CB 1.084 33.535 32.500 -0.082 0.000 1.113 35 K HN 0.430 nan 8.250 nan 0.000 0.431 36 I N 3.050 123.707 120.570 0.145 0.000 2.395 36 I HA 0.155 4.325 4.170 -0.000 0.000 0.289 36 I C -0.614 175.490 176.117 -0.021 0.000 1.023 36 I CA 0.357 61.712 61.300 0.092 0.000 1.350 36 I CB 1.015 39.015 38.000 -0.000 0.000 1.409 36 I HN 0.601 nan 8.210 nan 0.000 0.507 37 E N 7.191 127.382 120.200 -0.015 0.000 2.528 37 E HA 0.249 4.598 4.350 -0.000 0.000 0.277 37 E C -1.150 175.430 176.600 -0.032 0.000 0.980 37 E CA -0.373 56.009 56.400 -0.031 0.000 0.796 37 E CB 0.455 30.144 29.700 -0.019 0.000 1.427 37 E HN 0.757 nan 8.360 nan 0.000 0.394 38 N N 2.583 121.254 118.700 -0.049 0.000 2.806 38 N HA -0.210 4.529 4.740 -0.000 0.000 0.248 38 N C 0.647 176.117 175.510 -0.066 0.000 1.081 38 N CA 0.410 53.429 53.050 -0.051 0.000 0.680 38 N CB -1.045 37.422 38.487 -0.033 0.000 0.941 38 N HN 0.828 nan 8.380 nan 0.000 0.554 39 G N -2.110 106.629 108.800 -0.103 0.000 2.220 39 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.269 39 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.269 39 G C 0.118 174.946 174.900 -0.119 0.000 0.977 39 G CA 0.711 45.730 45.100 -0.135 0.000 0.634 39 G HN 0.609 nan 8.290 nan 0.000 0.539 40 V N -0.574 119.302 119.914 -0.063 0.000 3.007 40 V HA 0.880 5.000 4.120 -0.000 0.000 0.311 40 V C 0.563 176.686 176.094 0.048 0.000 1.120 40 V CA -0.288 62.007 62.300 -0.009 0.000 0.980 40 V CB 1.961 33.782 31.823 -0.003 0.000 1.033 40 V HN 0.964 nan 8.190 nan 0.000 0.429 41 G N 1.607 110.490 108.800 0.138 0.000 2.473 41 G HA2 0.840 4.800 3.960 -0.000 0.000 0.321 41 G HA3 0.840 4.800 3.960 -0.000 0.000 0.321 41 G C -0.930 174.052 174.900 0.135 0.000 1.200 41 G CA -0.715 44.509 45.100 0.207 0.000 0.963 41 G HN 0.983 nan 8.290 nan 0.000 0.483 42 I N -1.318 119.313 120.570 0.102 0.000 2.797 42 I HA 0.718 4.887 4.170 -0.000 0.000 0.307 42 I C -2.841 173.309 176.117 0.054 0.000 1.033 42 I CA -3.174 58.164 61.300 0.063 0.000 1.071 42 I CB 2.727 40.755 38.000 0.047 0.000 1.255 42 I HN 0.144 nan 8.210 nan 0.000 0.445 43 P HA 0.238 nan 4.420 nan 0.000 0.276 43 P C -0.725 176.603 177.300 0.046 0.000 1.230 43 P CA -0.247 62.871 63.100 0.029 0.000 0.776 43 P CB 1.262 32.974 31.700 0.021 0.000 0.888 44 V N -0.186 119.766 119.914 0.063 0.000 2.960 44 V HA 0.716 4.835 4.120 -0.000 0.000 0.315 44 V C -0.192 175.915 176.094 0.022 0.000 1.087 44 V CA -1.026 61.315 62.300 0.069 0.000 0.982 44 V CB 1.986 33.912 31.823 0.172 0.000 1.039 44 V HN 0.476 nan 8.190 nan 0.000 0.437 45 S N -0.075 115.607 115.700 -0.030 0.000 2.543 45 S HA 0.196 4.666 4.470 -0.000 0.000 0.299 45 S C 1.167 175.697 174.600 -0.117 0.000 1.125 45 S CA 0.217 58.386 58.200 -0.051 0.000 1.098 45 S CB 0.157 63.328 63.200 -0.048 0.000 1.063 45 S HN 1.365 nan 8.310 nan 0.000 0.493 46 T N 0.426 114.939 114.554 -0.068 0.000 3.026 46 T HA -0.137 4.213 4.350 -0.000 0.000 0.271 46 T C 1.248 175.890 174.700 -0.097 0.000 1.149 46 T CA 0.855 62.904 62.100 -0.085 0.000 1.088 46 T CB -0.363 68.608 68.868 0.172 0.000 0.857 46 T HN 0.588 nan 8.240 nan 0.000 0.551 47 R N -0.396 120.056 120.500 -0.080 0.000 2.404 47 R HA 0.298 4.638 4.340 -0.000 0.000 0.237 47 R C 2.182 178.435 176.300 -0.078 0.000 0.907 47 R CA -0.034 56.030 56.100 -0.061 0.000 1.063 47 R CB 0.302 30.584 30.300 -0.029 0.000 1.134 47 R HN 0.409 nan 8.270 nan 0.000 0.529 48 K N 0.383 120.722 120.400 -0.102 0.000 2.168 48 K HA 0.028 4.348 4.320 -0.000 0.000 0.201 48 K C 0.495 177.031 176.600 -0.106 0.000 1.049 48 K CA 0.725 56.959 56.287 -0.087 0.000 0.974 48 K CB 0.316 32.773 32.500 -0.071 0.000 0.792 48 K HN -0.256 nan 8.250 nan 0.000 0.463 49 K N 1.404 121.704 120.400 -0.166 0.000 2.471 49 K HA 0.135 4.455 4.320 -0.000 0.000 0.252 49 K C -1.178 175.257 176.600 -0.274 0.000 0.938 49 K CA -0.457 55.727 56.287 -0.171 0.000 0.796 49 K CB 1.692 34.109 32.500 -0.139 0.000 1.161 49 K HN 0.018 nan 8.250 nan 0.000 0.425 50 S N 3.403 118.993 115.700 -0.183 0.000 2.546 50 S HA 0.209 4.679 4.470 -0.000 0.000 0.290 50 S C 0.146 174.628 174.600 -0.198 0.000 1.290 50 S CA -0.427 57.672 58.200 -0.168 0.000 1.069 50 S CB -0.332 62.838 63.200 -0.050 0.000 0.846 50 S HN 0.346 nan 8.310 nan 0.000 0.495 51 F N 3.927 123.780 119.950 -0.163 0.000 2.589 51 F HA 0.245 4.772 4.527 -0.000 0.000 0.352 51 F C -1.199 174.528 175.800 -0.120 0.000 1.168 51 F CA -1.451 56.393 58.000 -0.260 0.000 1.353 51 F CB -0.140 38.670 39.000 -0.317 0.000 1.116 51 F HN 0.429 nan 8.300 nan 0.000 0.608 52 P HA 0.015 nan 4.420 nan 0.000 0.269 52 P C -0.184 177.184 177.300 0.114 0.000 1.209 52 P CA -0.191 62.995 63.100 0.143 0.000 0.776 52 P CB 0.756 32.585 31.700 0.214 0.000 0.876 53 S N -0.191 115.559 115.700 0.083 0.000 2.754 53 S HA 0.049 4.519 4.470 -0.000 0.000 0.223 53 S C 0.598 175.233 174.600 0.059 0.000 0.951 53 S CA 0.591 58.828 58.200 0.061 0.000 0.954 53 S CB -0.812 62.416 63.200 0.046 0.000 0.780 53 S HN 0.696 nan 8.310 nan 0.000 0.509 54 D N 0.878 121.325 120.400 0.078 0.000 2.663 54 D HA -0.218 4.422 4.640 -0.000 0.000 0.229 54 D C 0.577 176.928 176.300 0.086 0.000 0.497 54 D CA 0.783 54.827 54.000 0.074 0.000 0.890 54 D CB -1.383 39.448 40.800 0.052 0.000 1.523 54 D HN 0.240 nan 8.370 nan 0.000 0.688 55 E N 1.726 121.975 120.200 0.082 0.000 2.412 55 E HA -0.082 4.268 4.350 -0.000 0.000 0.207 55 E C 0.634 177.291 176.600 0.095 0.000 1.252 55 E CA 1.205 57.651 56.400 0.077 0.000 1.004 55 E CB -0.749 28.990 29.700 0.064 0.000 1.027 55 E HN 0.656 nan 8.360 nan 0.000 0.517 56 N N -0.731 118.044 118.700 0.125 0.000 2.565 56 N HA -0.124 4.616 4.740 -0.000 0.000 0.236 56 N C 0.714 176.362 175.510 0.230 0.000 1.542 56 N CA 0.211 53.343 53.050 0.137 0.000 2.933 56 N CB -0.680 37.883 38.487 0.128 0.000 1.489 56 N HN 0.141 nan 8.380 nan 0.000 1.057 57 L N 2.824 124.205 121.223 0.263 0.000 2.263 57 L HA -0.061 4.279 4.340 -0.000 0.000 0.216 57 L C 2.043 179.086 176.870 0.289 0.000 1.111 57 L CA 2.029 57.072 54.840 0.338 0.000 0.773 57 L CB -0.176 41.981 42.059 0.163 0.000 0.906 57 L HN 0.225 nan 8.230 nan 0.000 0.439 58 R N -1.709 118.896 120.500 0.176 0.000 2.280 58 R HA 0.014 4.354 4.340 -0.000 0.000 0.207 58 R C 1.556 177.934 176.300 0.129 0.000 1.043 58 R CA 0.968 57.148 56.100 0.133 0.000 1.006 58 R CB -0.899 29.452 30.300 0.085 0.000 0.885 58 R HN 0.257 nan 8.270 nan 0.000 0.467 59 D N -0.044 120.408 120.400 0.087 0.000 2.317 59 D HA -0.043 4.597 4.640 -0.000 0.000 0.211 59 D C -0.382 175.915 176.300 -0.005 0.000 0.966 59 D CA 0.768 54.750 54.000 -0.030 0.000 0.876 59 D CB 0.108 40.799 40.800 -0.181 0.000 0.927 59 D HN 0.216 nan 8.370 nan 0.000 0.519 60 Y N 0.477 120.916 120.300 0.232 0.000 2.327 60 Y HA 0.264 4.814 4.550 -0.000 0.000 0.336 60 Y C 0.167 176.227 175.900 0.266 0.000 1.035 60 Y CA -0.902 57.354 58.100 0.259 0.000 1.165 60 Y CB 0.424 39.008 38.460 0.206 0.000 1.181 60 Y HN -0.105 nan 8.280 nan 0.000 0.494 61 Y N 0.213 120.630 120.300 0.195 0.000 2.669 61 Y HA 0.799 5.349 4.550 -0.000 0.000 0.335 61 Y C -1.542 174.390 175.900 0.053 0.000 1.116 61 Y CA -2.667 55.480 58.100 0.079 0.000 1.081 61 Y CB 0.983 39.467 38.460 0.040 0.000 1.297 61 Y HN 0.378 nan 8.280 nan 0.000 0.484 62 I N 2.185 122.724 120.570 -0.052 0.000 2.354 62 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 62 I C -0.477 175.598 176.117 -0.070 0.000 1.007 62 I CA -0.525 60.702 61.300 -0.122 0.000 1.167 62 I CB 1.382 39.348 38.000 -0.057 0.000 1.320 62 I HN 0.664 nan 8.210 nan 0.000 0.458 63 E N 6.552 126.660 120.200 -0.152 0.000 2.152 63 E HA 0.079 4.429 4.350 -0.000 0.000 0.285 63 E C -1.536 175.158 176.600 0.158 0.000 1.043 63 E CA -0.587 55.847 56.400 0.057 0.000 0.839 63 E CB 0.941 30.685 29.700 0.072 0.000 1.069 63 E HN 0.459 nan 8.360 nan 0.000 0.399 64 W N 5.962 127.225 121.300 -0.063 0.000 2.411 64 W HA 0.189 4.849 4.660 -0.000 0.000 0.317 64 W C -0.962 175.442 176.519 -0.192 0.000 1.030 64 W CA -1.121 56.155 57.345 -0.114 0.000 1.239 64 W CB 1.164 30.550 29.460 -0.123 0.000 1.304 64 W HN 0.386 nan 8.180 nan 0.000 0.437 65 Q N 7.121 126.998 119.800 0.129 0.000 2.837 65 Q HA 0.135 4.475 4.340 -0.000 0.000 0.235 65 Q C -0.116 175.821 176.000 -0.106 0.000 1.348 65 Q CA -0.117 55.472 55.803 -0.357 0.000 0.990 65 Q CB -0.179 28.342 28.738 -0.362 0.000 1.570 65 Q HN 0.762 nan 8.270 nan 0.000 0.575 66 I N 1.279 121.581 120.570 -0.445 0.000 2.720 66 I HA 0.077 4.247 4.170 -0.000 0.000 0.287 66 I C -0.278 175.785 176.117 -0.091 0.000 1.090 66 I CA 0.336 61.360 61.300 -0.460 0.000 1.384 66 I CB 0.819 38.116 38.000 -1.172 0.000 1.420 66 I HN 0.379 nan 8.210 nan 0.000 0.575 67 S N 4.570 120.256 115.700 -0.024 0.000 2.811 67 S HA 0.446 4.915 4.470 -0.000 0.000 0.311 67 S C -0.957 173.610 174.600 -0.055 0.000 1.152 67 S CA -0.394 57.824 58.200 0.031 0.000 0.864 67 S CB 1.427 64.669 63.200 0.071 0.000 1.226 67 S HN 0.658 nan 8.310 nan 0.000 0.541 68 Y N -1.479 118.658 120.300 -0.272 0.000 2.712 68 Y HA 0.808 5.358 4.550 -0.000 0.000 0.250 68 Y C -0.561 175.158 175.900 -0.300 0.000 1.101 68 Y CA -0.749 57.136 58.100 -0.358 0.000 1.118 68 Y CB -0.018 38.050 38.460 -0.652 0.000 1.203 68 Y HN 0.864 nan 8.280 nan 0.000 0.587 69 A N 0.560 123.171 122.820 -0.349 0.000 2.573 69 A HA 0.452 4.772 4.320 -0.000 0.000 0.312 69 A C -0.281 177.153 177.584 -0.251 0.000 1.041 69 A CA -0.793 50.991 52.037 -0.422 0.000 0.880 69 A CB 0.779 19.246 19.000 -0.888 0.000 1.249 69 A HN 0.387 nan 8.150 nan 0.000 0.385 70 R N 0.708 121.055 120.500 -0.254 0.000 2.066 70 R HA 0.102 4.442 4.340 -0.000 0.000 0.224 70 R C -0.749 175.341 176.300 -0.351 0.000 1.122 70 R CA 1.530 57.318 56.100 -0.520 0.000 0.974 70 R CB 0.293 30.283 30.300 -0.517 0.000 0.871 70 R HN 0.708 nan 8.270 nan 0.000 0.435 71 D N -1.864 118.382 120.400 -0.255 0.000 2.362 71 D HA 0.169 4.809 4.640 -0.000 0.000 0.228 71 D C -0.311 175.897 176.300 -0.154 0.000 1.326 71 D CA 0.599 54.485 54.000 -0.191 0.000 0.927 71 D CB 1.176 41.887 40.800 -0.148 0.000 1.501 71 D HN 0.372 nan 8.370 nan 0.000 0.519 72 G N 2.083 110.772 108.800 -0.186 0.000 2.322 72 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.264 72 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.264 72 G C 0.675 175.515 174.900 -0.101 0.000 0.992 72 G CA 0.916 45.942 45.100 -0.123 0.000 0.624 72 G HN 0.368 nan 8.290 nan 0.000 0.543 73 K N 0.098 120.423 120.400 -0.125 0.000 2.213 73 K HA 0.624 4.944 4.320 -0.000 0.000 0.270 73 K C -0.483 176.081 176.600 -0.061 0.000 1.002 73 K CA -0.985 55.297 56.287 -0.009 0.000 0.868 73 K CB 0.388 32.898 32.500 0.016 0.000 1.093 73 K HN 0.141 nan 8.250 nan 0.000 0.454 74 Y N 2.422 122.803 120.300 0.135 0.000 2.735 74 Y HA 0.133 4.683 4.550 -0.000 0.000 0.354 74 Y C 0.092 176.145 175.900 0.256 0.000 1.288 74 Y CA -0.053 58.175 58.100 0.214 0.000 1.836 74 Y CB 0.221 38.956 38.460 0.457 0.000 1.920 74 Y HN 0.619 nan 8.280 nan 0.000 0.438 75 D N -0.326 120.220 120.400 0.242 0.000 2.785 75 D HA 0.032 4.672 4.640 -0.000 0.000 0.324 75 D C -1.350 175.090 176.300 0.233 0.000 1.523 75 D CA -0.155 53.987 54.000 0.237 0.000 0.789 75 D CB 0.013 40.929 40.800 0.194 0.000 1.171 75 D HN 0.158 nan 8.370 nan 0.000 0.447 76 Y N 1.769 122.082 120.300 0.022 0.000 2.341 76 Y HA 0.348 4.897 4.550 -0.000 0.000 0.337 76 Y C 1.127 177.056 175.900 0.049 0.000 1.014 76 Y CA -0.846 57.259 58.100 0.008 0.000 1.111 76 Y CB 0.766 39.185 38.460 -0.068 0.000 1.194 76 Y HN 0.075 nan 8.280 nan 0.000 0.462 77 E N 1.996 121.990 120.200 -0.344 0.000 3.548 77 E HA -0.462 3.888 4.350 -0.000 0.000 0.475 77 E C 1.267 177.858 176.600 -0.015 0.000 1.657 77 E CA 2.034 58.342 56.400 -0.155 0.000 1.249 77 E CB -1.083 28.496 29.700 -0.202 0.000 1.236 77 E HN 0.655 nan 8.360 nan 0.000 0.402 78 L N 1.912 123.093 121.223 -0.071 0.000 1.956 78 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 78 L C 2.802 179.628 176.870 -0.072 0.000 1.073 78 L CA 3.263 58.061 54.840 -0.071 0.000 0.762 78 L CB -0.853 41.149 42.059 -0.096 0.000 0.889 78 L HN 0.569 nan 8.230 nan 0.000 0.433 79 S N -0.849 114.761 115.700 -0.149 0.000 2.423 79 S HA -0.346 4.123 4.470 -0.000 0.000 0.238 79 S C 2.082 176.753 174.600 0.119 0.000 1.028 79 S CA 1.681 59.706 58.200 -0.291 0.000 1.000 79 S CB -0.813 62.256 63.200 -0.218 0.000 0.797 79 S HN 0.622 nan 8.310 nan 0.000 0.487 80 R N 1.009 121.589 120.500 0.134 0.000 2.140 80 R HA 0.245 4.585 4.340 -0.000 0.000 0.213 80 R C 2.370 178.778 176.300 0.181 0.000 1.059 80 R CA 0.921 57.136 56.100 0.191 0.000 1.000 80 R CB -0.316 30.081 30.300 0.162 0.000 0.910 80 R HN 0.478 nan 8.270 nan 0.000 0.455 81 M N -0.065 119.622 119.600 0.145 0.000 2.159 81 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 81 M C 2.000 178.398 176.300 0.164 0.000 1.063 81 M CA 1.226 56.618 55.300 0.153 0.000 1.110 81 M CB -0.166 32.511 32.600 0.129 0.000 1.374 81 M HN 0.005 nan 8.290 nan 0.000 0.411 82 V N 0.598 120.616 119.914 0.172 0.000 2.229 82 V HA -0.237 3.883 4.120 -0.000 0.000 0.243 82 V C 2.401 178.646 176.094 0.252 0.000 1.042 82 V CA 1.795 64.225 62.300 0.217 0.000 1.000 82 V CB -0.774 31.221 31.823 0.285 0.000 0.637 82 V HN 0.413 nan 8.190 nan 0.000 0.446 83 R N -0.407 120.292 120.500 0.331 0.000 2.162 83 R HA -0.259 4.081 4.340 -0.000 0.000 0.245 83 R C 2.232 178.597 176.300 0.108 0.000 1.129 83 R CA 2.267 58.493 56.100 0.210 0.000 0.940 83 R CB -0.818 29.610 30.300 0.214 0.000 0.875 83 R HN 0.409 nan 8.270 nan 0.000 0.437 84 L N -0.220 121.079 121.223 0.126 0.000 1.933 84 L HA -0.273 4.067 4.340 -0.000 0.000 0.220 84 L C 2.752 179.656 176.870 0.057 0.000 1.078 84 L CA 1.576 56.477 54.840 0.101 0.000 0.773 84 L CB -0.879 41.309 42.059 0.215 0.000 0.890 84 L HN 0.339 nan 8.230 nan 0.000 0.434 85 A N -0.975 121.925 122.820 0.133 0.000 1.929 85 A HA -0.364 3.956 4.320 -0.000 0.000 0.221 85 A C 2.250 179.890 177.584 0.093 0.000 1.211 85 A CA 2.460 54.573 52.037 0.126 0.000 0.657 85 A CB -1.386 17.701 19.000 0.145 0.000 0.827 85 A HN 0.677 nan 8.150 nan 0.000 0.462 86 H N -0.828 118.237 119.070 -0.008 0.000 2.293 86 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 86 H C 2.234 177.492 175.328 -0.117 0.000 1.082 86 H CA 1.729 57.754 56.048 -0.038 0.000 1.308 86 H CB -0.133 29.606 29.762 -0.038 0.000 1.375 86 H HN 0.713 nan 8.280 nan 0.000 0.495 87 E N -0.054 119.964 120.200 -0.304 0.000 2.114 87 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 87 E C 0.852 177.038 176.600 -0.690 0.000 1.008 87 E CA 1.414 57.478 56.400 -0.560 0.000 0.810 87 E CB -0.065 29.271 29.700 -0.606 0.000 0.739 87 E HN 0.654 nan 8.360 nan 0.000 0.456 88 H N -1.504 117.350 119.070 -0.360 0.000 2.524 88 H HA 0.207 4.763 4.556 -0.000 0.000 0.299 88 H C 1.166 176.406 175.328 -0.147 0.000 1.074 88 H CA 0.530 56.351 56.048 -0.377 0.000 1.115 88 H CB 0.826 30.035 29.762 -0.921 0.000 1.522 88 H HN 0.439 nan 8.280 nan 0.000 0.543 89 G N 1.346 110.109 108.800 -0.061 0.000 2.228 89 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.270 89 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.270 89 G C 1.260 176.206 174.900 0.075 0.000 0.976 89 G CA 0.793 45.903 45.100 0.016 0.000 0.636 89 G HN 0.392 nan 8.290 nan 0.000 0.542 90 I N -0.287 120.343 120.570 0.100 0.000 2.335 90 I HA 0.072 4.242 4.170 -0.000 0.000 0.251 90 I C 1.311 177.491 176.117 0.105 0.000 1.129 90 I CA 0.996 62.366 61.300 0.115 0.000 1.402 90 I CB -0.194 37.893 38.000 0.145 0.000 1.069 90 I HN 0.283 nan 8.210 nan 0.000 0.424 91 L N 0.912 122.209 121.223 0.123 0.000 2.280 91 L HA 0.366 4.706 4.340 -0.000 0.000 0.287 91 L C 0.452 177.432 176.870 0.183 0.000 1.023 91 L CA -0.315 54.603 54.840 0.131 0.000 0.819 91 L CB 0.764 42.904 42.059 0.135 0.000 1.212 91 L HN 0.185 nan 8.230 nan 0.000 0.420 92 T N 0.931 115.568 114.554 0.139 0.000 2.882 92 T HA 0.127 4.477 4.350 -0.000 0.000 0.287 92 T C 1.125 175.932 174.700 0.178 0.000 1.014 92 T CA -0.020 62.181 62.100 0.168 0.000 1.049 92 T CB 0.485 69.428 68.868 0.126 0.000 1.001 92 T HN 0.548 nan 8.240 nan 0.000 0.525 93 Y N 2.765 123.132 120.300 0.112 0.000 2.114 93 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 93 Y C 2.476 178.425 175.900 0.080 0.000 1.165 93 Y CA 2.525 60.677 58.100 0.087 0.000 1.148 93 Y CB -0.774 37.729 38.460 0.072 0.000 0.972 93 Y HN 0.837 nan 8.280 nan 0.000 0.504 94 N N 0.333 119.190 118.700 0.263 0.000 2.036 94 N HA -0.230 4.510 4.740 -0.000 0.000 0.195 94 N C 1.504 177.085 175.510 0.118 0.000 1.037 94 N CA 2.041 55.202 53.050 0.185 0.000 0.855 94 N CB -0.513 38.058 38.487 0.140 0.000 1.033 94 N HN 0.450 nan 8.380 nan 0.000 0.423 95 D N 0.356 120.799 120.400 0.073 0.000 2.177 95 D HA -0.212 4.427 4.640 -0.000 0.000 0.189 95 D C 2.053 178.344 176.300 -0.014 0.000 1.002 95 D CA 1.612 55.632 54.000 0.033 0.000 0.845 95 D CB -0.546 40.271 40.800 0.027 0.000 0.960 95 D HN 0.416 nan 8.370 nan 0.000 0.447 96 I N 0.012 120.531 120.570 -0.086 0.000 2.315 96 I HA -0.307 3.863 4.170 -0.000 0.000 0.251 96 I C 2.460 178.486 176.117 -0.152 0.000 1.125 96 I CA 0.961 62.165 61.300 -0.161 0.000 1.392 96 I CB -0.360 37.454 38.000 -0.311 0.000 1.065 96 I HN 0.037 nan 8.210 nan 0.000 0.424 97 Y N 2.038 122.172 120.300 -0.277 0.000 2.114 97 Y HA -0.259 4.290 4.550 -0.000 0.000 0.284 97 Y C 2.634 178.490 175.900 -0.073 0.000 1.143 97 Y CA 1.714 59.682 58.100 -0.219 0.000 1.135 97 Y CB -0.089 38.260 38.460 -0.184 0.000 0.980 97 Y HN 0.066 nan 8.280 nan 0.000 0.499 98 E N 0.372 120.634 120.200 0.104 0.000 2.160 98 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 98 E C 2.306 178.921 176.600 0.025 0.000 0.991 98 E CA 1.352 57.796 56.400 0.073 0.000 0.810 98 E CB -0.439 29.325 29.700 0.106 0.000 0.742 98 E HN 0.555 nan 8.360 nan 0.000 0.466 99 L N 0.056 121.266 121.223 -0.021 0.000 1.988 99 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 99 L C 2.623 179.513 176.870 0.034 0.000 1.071 99 L CA 0.852 55.686 54.840 -0.010 0.000 0.744 99 L CB -0.566 41.457 42.059 -0.061 0.000 0.893 99 L HN 0.103 nan 8.230 nan 0.000 0.433 100 L N -0.342 120.833 121.223 -0.080 0.000 2.129 100 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 100 L C 2.774 179.568 176.870 -0.126 0.000 1.087 100 L CA 1.223 55.992 54.840 -0.117 0.000 0.757 100 L CB -0.573 41.356 42.059 -0.217 0.000 0.896 100 L HN 0.217 nan 8.230 nan 0.000 0.434 101 K N -0.444 119.849 120.400 -0.179 0.000 1.984 101 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 101 K C 2.108 178.704 176.600 -0.007 0.000 1.046 101 K CA 1.584 57.781 56.287 -0.150 0.000 0.934 101 K CB -0.847 31.571 32.500 -0.137 0.000 0.717 101 K HN 0.148 nan 8.250 nan 0.000 0.438 102 F N 2.004 121.907 119.950 -0.079 0.000 2.087 102 F HA -0.351 4.176 4.527 -0.000 0.000 0.299 102 F C 2.224 178.013 175.800 -0.018 0.000 1.100 102 F CA 1.956 59.935 58.000 -0.034 0.000 1.226 102 F CB -0.392 38.595 39.000 -0.022 0.000 0.983 102 F HN 0.096 nan 8.300 nan 0.000 0.479 103 A N 0.244 123.193 122.820 0.216 0.000 1.842 103 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 103 A C 2.148 179.731 177.584 -0.002 0.000 1.206 103 A CA 2.141 54.251 52.037 0.121 0.000 0.630 103 A CB -1.455 17.601 19.000 0.093 0.000 0.839 103 A HN 0.510 nan 8.150 nan 0.000 0.447 104 D N -0.324 120.063 120.400 -0.023 0.000 2.200 104 D HA -0.198 4.442 4.640 -0.000 0.000 0.192 104 D C 0.555 176.813 176.300 -0.069 0.000 1.008 104 D CA 1.942 55.917 54.000 -0.041 0.000 0.872 104 D CB -0.340 40.425 40.800 -0.059 0.000 0.923 104 D HN 0.568 nan 8.370 nan 0.000 0.447 105 D N -0.042 120.284 120.400 -0.123 0.000 3.134 105 D HA 0.171 4.811 4.640 -0.000 0.000 0.248 105 D C -1.166 174.978 176.300 -0.259 0.000 1.273 105 D CA -0.174 53.725 54.000 -0.168 0.000 0.904 105 D CB 0.130 40.830 40.800 -0.166 0.000 1.089 105 D HN -0.226 nan 8.370 nan 0.000 0.478 106 V N 1.233 121.032 119.914 -0.191 0.000 2.932 106 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 106 V C 0.059 176.063 176.094 -0.151 0.000 1.147 106 V CA -0.821 61.353 62.300 -0.209 0.000 0.951 106 V CB 2.356 34.086 31.823 -0.156 0.000 1.031 106 V HN -0.006 nan 8.190 nan 0.000 0.426 107 K N 1.279 121.485 120.400 -0.323 0.000 2.646 107 K HA 0.290 4.610 4.320 -0.000 0.000 0.177 107 K C -0.514 175.682 176.600 -0.674 0.000 1.222 107 K CA -0.018 56.028 56.287 -0.403 0.000 1.138 107 K CB 1.431 33.828 32.500 -0.173 0.000 0.955 107 K HN 0.595 nan 8.250 nan 0.000 0.524 108 S N 0.665 115.847 115.700 -0.863 0.000 2.594 108 S HA 0.665 5.135 4.470 -0.000 0.000 0.296 108 S C -1.134 173.013 174.600 -0.756 0.000 1.124 108 S CA -0.543 57.269 58.200 -0.647 0.000 1.011 108 S CB 1.157 64.176 63.200 -0.301 0.000 1.016 108 S HN 0.069 nan 8.310 nan 0.000 0.485 109 Y N 0.738 121.036 120.300 -0.003 0.000 2.753 109 Y HA 0.526 5.076 4.550 -0.000 0.000 0.324 109 Y C 0.917 176.809 175.900 -0.013 0.000 1.147 109 Y CA -1.239 56.864 58.100 0.004 0.000 1.173 109 Y CB 0.180 38.650 38.460 0.016 0.000 1.361 109 Y HN 0.485 nan 8.280 nan 0.000 0.545 110 L N 0.534 121.863 121.223 0.177 0.000 2.179 110 L HA 0.112 4.452 4.340 -0.000 0.000 0.208 110 L C 1.531 178.388 176.870 -0.021 0.000 1.096 110 L CA 1.709 56.577 54.840 0.046 0.000 0.779 110 L CB -0.505 41.570 42.059 0.027 0.000 0.922 110 L HN 0.685 nan 8.230 nan 0.000 0.443 111 E N -0.502 119.709 120.200 0.017 0.000 2.515 111 E HA -0.158 4.192 4.350 -0.000 0.000 0.201 111 E C 0.947 177.557 176.600 0.017 0.000 1.071 111 E CA 0.487 56.852 56.400 -0.059 0.000 0.880 111 E CB 0.109 29.844 29.700 0.059 0.000 0.828 111 E HN 0.583 nan 8.360 nan 0.000 0.540 112 D N 0.586 121.021 120.400 0.059 0.000 2.149 112 D HA -0.063 4.577 4.640 -0.000 0.000 0.206 112 D C 1.698 178.003 176.300 0.008 0.000 0.967 112 D CA 0.566 54.600 54.000 0.058 0.000 0.848 112 D CB 0.051 40.872 40.800 0.035 0.000 0.998 112 D HN -0.024 nan 8.370 nan 0.000 0.474 113 K N 0.777 121.159 120.400 -0.031 0.000 2.228 113 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 113 K C 1.244 177.806 176.600 -0.062 0.000 1.045 113 K CA 0.974 57.232 56.287 -0.048 0.000 0.931 113 K CB -0.416 32.047 32.500 -0.061 0.000 0.727 113 K HN 0.273 nan 8.250 nan 0.000 0.458 114 G N 1.002 109.726 108.800 -0.126 0.000 2.877 114 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.279 114 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.279 114 G C -0.404 174.387 174.900 -0.181 0.000 1.431 114 G CA -0.417 44.613 45.100 -0.117 0.000 0.883 114 G HN 0.213 nan 8.290 nan 0.000 0.547 115 I N 1.136 121.692 120.570 -0.023 0.000 2.389 115 I HA 0.520 4.690 4.170 -0.000 0.000 0.288 115 I C 0.556 176.666 176.117 -0.012 0.000 0.999 115 I CA -0.743 60.476 61.300 -0.134 0.000 1.129 115 I CB 1.742 39.612 38.000 -0.216 0.000 1.288 115 I HN 0.763 nan 8.210 nan 0.000 0.444 116 R N 5.118 125.559 120.500 -0.098 0.000 2.750 116 R HA 0.695 5.035 4.340 -0.000 0.000 0.281 116 R C -0.813 175.467 176.300 -0.034 0.000 0.972 116 R CA -1.025 55.063 56.100 -0.020 0.000 0.912 116 R CB 2.068 32.366 30.300 -0.003 0.000 1.187 116 R HN 0.497 nan 8.270 nan 0.000 0.464 117 R N 1.999 122.524 120.500 0.040 0.000 2.275 117 R HA 0.220 4.559 4.340 -0.000 0.000 0.326 117 R C -1.088 175.296 176.300 0.140 0.000 0.973 117 R CA -0.357 55.802 56.100 0.097 0.000 0.854 117 R CB 1.209 31.588 30.300 0.131 0.000 1.156 117 R HN 0.776 nan 8.270 nan 0.000 0.487 118 E N 1.523 121.772 120.200 0.082 0.000 2.183 118 E HA 0.136 4.485 4.350 -0.000 0.000 0.271 118 E C -1.050 175.422 176.600 -0.213 0.000 0.919 118 E CA -0.604 55.783 56.400 -0.023 0.000 0.781 118 E CB 2.177 31.848 29.700 -0.048 0.000 1.140 118 E HN 0.395 nan 8.360 nan 0.000 0.402 119 S N 2.237 117.611 115.700 -0.544 0.000 2.481 119 S HA 0.126 4.596 4.470 -0.000 0.000 0.276 119 S C 0.269 174.578 174.600 -0.484 0.000 1.247 119 S CA -0.568 56.967 58.200 -1.110 0.000 1.053 119 S CB 0.188 62.679 63.200 -1.181 0.000 0.925 119 S HN 0.570 nan 8.310 nan 0.000 0.491 120 T N 3.165 117.504 114.554 -0.359 0.000 2.771 120 T HA 0.357 4.707 4.350 -0.000 0.000 0.290 120 T C 0.775 175.374 174.700 -0.167 0.000 1.005 120 T CA -0.586 61.411 62.100 -0.172 0.000 0.944 120 T CB 0.299 69.116 68.868 -0.084 0.000 1.147 120 T HN 0.637 nan 8.240 nan 0.000 0.534 121 N N -0.036 118.608 118.700 -0.094 0.000 2.220 121 N HA 0.140 4.880 4.740 -0.000 0.000 0.195 121 N C 0.197 175.685 175.510 -0.036 0.000 1.123 121 N CA 0.027 53.035 53.050 -0.070 0.000 0.874 121 N CB 0.200 38.654 38.487 -0.055 0.000 0.995 121 N HN 0.766 nan 8.380 nan 0.000 0.498 122 E N 1.564 121.748 120.200 -0.027 0.000 2.605 122 E HA 0.273 4.622 4.350 -0.000 0.000 0.255 122 E C 0.069 176.680 176.600 0.019 0.000 1.369 122 E CA -0.499 55.895 56.400 -0.009 0.000 1.017 122 E CB 0.376 30.070 29.700 -0.010 0.000 1.086 122 E HN 0.262 nan 8.360 nan 0.000 0.605 123 E N -0.533 119.679 120.200 0.021 0.000 2.363 123 E HA 0.377 4.727 4.350 -0.000 0.000 0.281 123 E C -1.646 174.978 176.600 0.041 0.000 0.953 123 E CA -0.970 55.466 56.400 0.060 0.000 0.778 123 E CB 0.892 30.625 29.700 0.055 0.000 1.220 123 E HN 0.338 nan 8.360 nan 0.000 0.431 124 L N 4.039 125.332 121.223 0.117 0.000 2.257 124 L HA 0.348 4.688 4.340 -0.000 0.000 0.290 124 L C -0.807 176.218 176.870 0.260 0.000 1.044 124 L CA -0.139 54.771 54.840 0.117 0.000 0.810 124 L CB -0.352 41.814 42.059 0.178 0.000 1.193 124 L HN 0.704 nan 8.230 nan 0.000 0.425 125 Y N 5.195 125.569 120.300 0.124 0.000 3.086 125 Y HA -0.173 4.377 4.550 -0.000 0.000 0.214 125 Y C 1.602 177.598 175.900 0.161 0.000 1.174 125 Y CA 1.404 59.582 58.100 0.130 0.000 1.167 125 Y CB -1.523 37.013 38.460 0.126 0.000 1.285 125 Y HN 0.954 nan 8.280 nan 0.000 0.562 126 G N -2.447 106.467 108.800 0.190 0.000 2.232 126 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.226 126 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.226 126 G C 0.021 174.910 174.900 -0.018 0.000 0.996 126 G CA -0.217 44.926 45.100 0.073 0.000 0.626 126 G HN 0.315 nan 8.290 nan 0.000 0.509 127 F N 2.257 122.260 119.950 0.088 0.000 2.411 127 F HA 0.467 4.993 4.527 -0.000 0.000 0.350 127 F C 0.781 176.632 175.800 0.085 0.000 1.114 127 F CA -0.618 57.429 58.000 0.078 0.000 1.135 127 F CB 0.881 39.931 39.000 0.084 0.000 1.120 127 F HN 0.036 nan 8.300 nan 0.000 0.495 128 N N 5.185 124.005 118.700 0.200 0.000 2.406 128 N HA 0.141 4.881 4.740 -0.000 0.000 0.265 128 N C -0.475 175.245 175.510 0.351 0.000 1.203 128 N CA -0.347 52.847 53.050 0.241 0.000 0.945 128 N CB 0.419 39.053 38.487 0.246 0.000 1.165 128 N HN 0.339 nan 8.380 nan 0.000 0.485 129 I N 0.881 121.640 120.570 0.315 0.000 2.428 129 I HA 0.407 4.577 4.170 -0.000 0.000 0.296 129 I C -0.827 175.590 176.117 0.501 0.000 0.985 129 I CA -0.584 60.921 61.300 0.341 0.000 1.260 129 I CB 0.052 38.169 38.000 0.194 0.000 1.389 129 I HN 0.501 nan 8.210 nan 0.000 0.484 130 Y N 2.985 123.316 120.300 0.051 0.000 2.805 130 Y HA 0.613 5.163 4.550 -0.000 0.000 0.321 130 Y C -0.132 175.786 175.900 0.030 0.000 1.203 130 Y CA -1.067 57.053 58.100 0.035 0.000 1.165 130 Y CB 1.760 40.240 38.460 0.033 0.000 1.371 130 Y HN 0.510 nan 8.280 nan 0.000 0.564 131 E N 0.796 121.114 120.200 0.197 0.000 2.278 131 E HA 0.176 4.526 4.350 -0.000 0.000 0.272 131 E C -2.012 174.631 176.600 0.072 0.000 0.890 131 E CA -0.735 55.728 56.400 0.104 0.000 0.770 131 E CB 1.869 31.598 29.700 0.049 0.000 1.212 131 E HN 0.409 nan 8.360 nan 0.000 0.415 132 D N 2.277 122.707 120.400 0.050 0.000 2.249 132 D HA 0.214 4.854 4.640 -0.000 0.000 0.246 132 D C -0.652 175.554 176.300 -0.156 0.000 1.114 132 D CA -0.170 53.793 54.000 -0.061 0.000 0.854 132 D CB 1.986 42.773 40.800 -0.022 0.000 1.132 132 D HN 0.049 nan 8.370 nan 0.000 0.461 133 V N 4.224 123.985 119.914 -0.255 0.000 2.347 133 V HA 0.218 4.338 4.120 -0.000 0.000 0.280 133 V C -0.725 175.157 176.094 -0.353 0.000 1.021 133 V CA -0.694 61.485 62.300 -0.201 0.000 0.847 133 V CB 0.447 32.211 31.823 -0.098 0.000 0.990 133 V HN 0.358 nan 8.190 nan 0.000 0.444 134 Y N 6.168 126.455 120.300 -0.022 0.000 2.331 134 Y HA 0.566 5.116 4.550 -0.000 0.000 0.338 134 Y C -1.684 174.176 175.900 -0.066 0.000 0.992 134 Y CA -2.485 55.580 58.100 -0.058 0.000 1.121 134 Y CB 1.592 40.021 38.460 -0.051 0.000 1.184 134 Y HN 0.471 nan 8.280 nan 0.000 0.469 135 P HA 0.398 nan 4.420 nan 0.000 0.284 135 P C -1.196 176.102 177.300 -0.004 0.000 1.253 135 P CA -0.369 62.727 63.100 -0.006 0.000 0.800 135 P CB 2.238 33.905 31.700 -0.054 0.000 0.961 136 V N 0.694 120.600 119.914 -0.013 0.000 2.971 136 V HA 0.837 4.957 4.120 -0.000 0.000 0.309 136 V C -1.678 174.401 176.094 -0.026 0.000 1.130 136 V CA -0.804 61.480 62.300 -0.027 0.000 0.964 136 V CB 1.896 33.696 31.823 -0.039 0.000 1.029 136 V HN 0.810 nan 8.190 nan 0.000 0.427 137 A N 5.459 128.264 122.820 -0.025 0.000 2.357 137 A HA 0.800 5.120 4.320 -0.000 0.000 0.295 137 A C -0.415 177.161 177.584 -0.014 0.000 1.121 137 A CA -0.770 51.257 52.037 -0.017 0.000 0.742 137 A CB 1.101 20.097 19.000 -0.006 0.000 1.181 137 A HN 0.900 nan 8.150 nan 0.000 0.454 138 K N 0.848 121.239 120.400 -0.015 0.000 2.267 138 K HA 0.755 5.074 4.320 -0.000 0.000 0.236 138 K C -0.596 176.006 176.600 0.002 0.000 1.030 138 K CA -0.744 55.543 56.287 -0.000 0.000 0.930 138 K CB 1.600 34.080 32.500 -0.033 0.000 1.182 138 K HN 0.647 nan 8.250 nan 0.000 0.474 139 K N 1.064 121.479 120.400 0.025 0.000 2.600 139 K HA 0.069 4.389 4.320 -0.000 0.000 0.262 139 K C -2.124 174.511 176.600 0.058 0.000 0.935 139 K CA -0.329 55.971 56.287 0.020 0.000 0.866 139 K CB 1.808 34.315 32.500 0.011 0.000 1.354 139 K HN 0.624 nan 8.250 nan 0.000 0.419 140 E N 4.706 124.927 120.200 0.035 0.000 2.199 140 E HA 0.309 4.659 4.350 -0.000 0.000 0.265 140 E C -1.123 175.507 176.600 0.050 0.000 0.882 140 E CA -0.823 55.618 56.400 0.069 0.000 0.759 140 E CB 1.025 30.734 29.700 0.016 0.000 1.148 140 E HN 0.391 nan 8.360 nan 0.000 0.412 141 L N 6.296 127.560 121.223 0.067 0.000 2.417 141 L HA 0.225 4.564 4.340 -0.000 0.000 0.268 141 L C -1.572 175.328 176.870 0.050 0.000 1.158 141 L CA -1.388 53.481 54.840 0.049 0.000 0.819 141 L CB 0.285 42.376 42.059 0.054 0.000 1.112 141 L HN 0.627 nan 8.230 nan 0.000 0.458 142 P HA -0.231 nan 4.420 nan 0.000 0.216 142 P C 1.510 178.836 177.300 0.044 0.000 1.167 142 P CA 1.967 65.087 63.100 0.033 0.000 0.914 142 P CB 0.077 31.794 31.700 0.028 0.000 0.793 143 S N -1.939 113.794 115.700 0.055 0.000 2.392 143 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 143 S C 1.903 176.551 174.600 0.079 0.000 1.041 143 S CA 1.783 60.024 58.200 0.068 0.000 1.026 143 S CB -1.249 62.002 63.200 0.086 0.000 0.845 143 S HN 0.446 nan 8.310 nan 0.000 0.465 144 G N 0.961 109.814 108.800 0.089 0.000 3.110 144 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.205 144 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.205 144 G C -0.151 174.847 174.900 0.163 0.000 1.019 144 G CA -0.123 45.042 45.100 0.107 0.000 0.826 144 G HN 0.559 nan 8.290 nan 0.000 0.481 145 E N 1.165 121.436 120.200 0.118 0.000 2.390 145 E HA 0.517 4.866 4.350 -0.000 0.000 0.261 145 E C -0.441 176.250 176.600 0.150 0.000 1.076 145 E CA -0.120 56.308 56.400 0.047 0.000 0.905 145 E CB 0.839 30.515 29.700 -0.040 0.000 0.984 145 E HN 0.736 nan 8.360 nan 0.000 0.427 146 F N -1.043 118.864 119.950 -0.072 0.000 2.576 146 F HA 0.596 5.123 4.527 -0.000 0.000 0.313 146 F C -1.026 174.736 175.800 -0.064 0.000 1.078 146 F CA -1.713 56.240 58.000 -0.079 0.000 0.921 146 F CB 0.665 39.595 39.000 -0.117 0.000 1.232 146 F HN 0.128 nan 8.300 nan 0.000 0.459 147 I N 2.002 122.637 120.570 0.108 0.000 2.437 147 I HA 0.718 4.888 4.170 -0.000 0.000 0.298 147 I C 0.445 176.604 176.117 0.070 0.000 0.984 147 I CA -0.822 60.487 61.300 0.015 0.000 1.214 147 I CB 1.628 39.600 38.000 -0.046 0.000 1.365 147 I HN 0.905 nan 8.210 nan 0.000 0.469 148 G N 6.306 115.143 108.800 0.062 0.000 2.542 148 G HA2 0.788 4.748 3.960 -0.000 0.000 0.311 148 G HA3 0.788 4.748 3.960 -0.000 0.000 0.311 148 G C -1.080 173.833 174.900 0.023 0.000 1.298 148 G CA -0.423 44.708 45.100 0.051 0.000 0.973 148 G HN 0.429 nan 8.290 nan 0.000 0.487 149 I N 1.733 122.293 120.570 -0.017 0.000 2.498 149 I HA 0.536 4.706 4.170 -0.000 0.000 0.290 149 I C -0.051 176.052 176.117 -0.023 0.000 1.032 149 I CA -1.171 60.121 61.300 -0.013 0.000 1.073 149 I CB 1.968 39.948 38.000 -0.034 0.000 1.251 149 I HN 0.433 nan 8.210 nan 0.000 0.426 150 V N 3.993 123.909 119.914 0.003 0.000 3.126 150 V HA 0.721 4.840 4.120 -0.000 0.000 0.314 150 V C -1.449 174.650 176.094 0.008 0.000 1.138 150 V CA -0.843 61.438 62.300 -0.030 0.000 1.034 150 V CB 2.509 34.270 31.823 -0.104 0.000 1.075 150 V HN 0.582 nan 8.190 nan 0.000 0.442 151 L N 2.120 123.332 121.223 -0.017 0.000 2.362 151 L HA 0.844 5.184 4.340 -0.000 0.000 0.271 151 L C -0.653 176.231 176.870 0.022 0.000 1.002 151 L CA -0.222 54.598 54.840 -0.033 0.000 0.818 151 L CB 2.011 43.961 42.059 -0.182 0.000 1.298 151 L HN 0.838 nan 8.230 nan 0.000 0.420 152 K N 2.273 122.730 120.400 0.094 0.000 2.469 152 K HA 0.443 4.763 4.320 -0.000 0.000 0.254 152 K C -1.067 175.696 176.600 0.273 0.000 0.939 152 K CA -0.749 55.624 56.287 0.143 0.000 0.812 152 K CB 1.533 34.111 32.500 0.129 0.000 1.301 152 K HN 0.442 nan 8.250 nan 0.000 0.433 153 H N 1.867 121.119 119.070 0.304 0.000 3.086 153 H HA 0.024 4.580 4.556 -0.000 0.000 0.265 153 H C 0.249 175.655 175.328 0.130 0.000 1.092 153 H CA 0.177 56.365 56.048 0.234 0.000 1.487 153 H CB 0.310 30.180 29.762 0.181 0.000 1.514 153 H HN 0.381 nan 8.280 nan 0.000 0.497 154 K N 4.515 125.047 120.400 0.221 0.000 2.325 154 K HA -0.234 4.086 4.320 -0.000 0.000 0.258 154 K C 1.549 178.209 176.600 0.100 0.000 1.250 154 K CA 0.326 56.693 56.287 0.132 0.000 1.260 154 K CB 0.157 32.703 32.500 0.077 0.000 0.785 154 K HN 0.738 nan 8.250 nan 0.000 0.501 155 Q N 3.384 123.244 119.800 0.100 0.000 2.078 155 Q HA -0.321 4.019 4.340 -0.000 0.000 0.222 155 Q C 0.433 176.462 176.000 0.048 0.000 1.073 155 Q CA 2.819 58.666 55.803 0.074 0.000 0.926 155 Q CB -0.082 28.693 28.738 0.062 0.000 1.054 155 Q HN 0.766 nan 8.270 nan 0.000 0.450 156 R N -0.067 120.455 120.500 0.036 0.000 3.179 156 R HA 0.698 5.038 4.340 -0.000 0.000 0.317 156 R C -0.475 175.833 176.300 0.014 0.000 1.331 156 R CA 0.411 56.524 56.100 0.021 0.000 1.184 156 R CB 0.600 30.910 30.300 0.017 0.000 1.408 156 R HN 0.438 nan 8.270 nan 0.000 0.598 157 A N -1.191 121.636 122.820 0.012 0.000 2.361 157 A HA 0.424 4.744 4.320 -0.000 0.000 0.297 157 A C -1.612 175.965 177.584 -0.012 0.000 1.036 157 A CA -0.471 51.566 52.037 -0.000 0.000 0.589 157 A CB 0.496 19.498 19.000 0.005 0.000 1.418 157 A HN 0.094 nan 8.150 nan 0.000 0.539 158 V N 0.875 120.774 119.914 -0.026 0.000 2.461 158 V HA 0.667 4.787 4.120 -0.000 0.000 0.275 158 V C 0.792 176.846 176.094 -0.067 0.000 1.047 158 V CA 2.033 64.301 62.300 -0.054 0.000 0.955 158 V CB 0.564 32.355 31.823 -0.054 0.000 0.988 158 V HN 2.682 nan 8.190 nan 0.000 0.471 159 G N 5.088 113.803 108.800 -0.141 0.000 2.247 159 G HA2 0.048 4.008 3.960 -0.000 0.000 0.229 159 G HA3 0.048 4.008 3.960 -0.000 0.000 0.229 159 G C -1.648 173.076 174.900 -0.294 0.000 1.345 159 G CA -0.178 44.800 45.100 -0.202 0.000 1.100 159 G HN 0.659 nan 8.290 nan 0.000 0.473 160 Y N -0.497 119.847 120.300 0.073 0.000 2.715 160 Y HA 0.795 5.345 4.550 -0.000 0.000 0.331 160 Y C -0.257 175.671 175.900 0.046 0.000 1.197 160 Y CA -0.879 57.257 58.100 0.060 0.000 1.079 160 Y CB 1.936 40.413 38.460 0.027 0.000 1.298 160 Y HN 0.357 nan 8.280 nan 0.000 0.477 161 Q N 1.481 121.437 119.800 0.260 0.000 2.786 161 Q HA 0.300 4.640 4.340 -0.000 0.000 0.240 161 Q C -1.334 174.762 176.000 0.160 0.000 0.928 161 Q CA -0.436 55.473 55.803 0.177 0.000 0.721 161 Q CB 1.725 30.569 28.738 0.176 0.000 1.318 161 Q HN 0.730 nan 8.270 nan 0.000 0.474 162 S N 1.559 117.333 115.700 0.122 0.000 2.505 162 S HA 0.526 4.996 4.470 -0.000 0.000 0.276 162 S C 0.208 175.030 174.600 0.371 0.000 1.274 162 S CA -0.496 57.810 58.200 0.176 0.000 1.053 162 S CB 0.867 64.126 63.200 0.099 0.000 0.919 162 S HN 0.533 nan 8.310 nan 0.000 0.490 163 M N 4.107 123.870 119.600 0.271 0.000 2.043 163 M HA 0.350 4.830 4.480 -0.000 0.000 0.322 163 M C -1.008 175.437 176.300 0.240 0.000 0.962 163 M CA -0.334 55.142 55.300 0.293 0.000 0.927 163 M CB 1.322 34.153 32.600 0.386 0.000 1.466 163 M HN 0.583 nan 8.290 nan 0.000 0.412 164 V N 5.392 125.299 119.914 -0.011 0.000 2.637 164 V HA 0.158 4.278 4.120 -0.000 0.000 0.296 164 V C -0.761 175.277 176.094 -0.094 0.000 1.046 164 V CA 0.332 62.482 62.300 -0.249 0.000 1.066 164 V CB 0.377 31.595 31.823 -1.009 0.000 0.968 164 V HN 0.659 nan 8.190 nan 0.000 0.483 165 Y N 2.784 122.973 120.300 -0.185 0.000 2.499 165 Y HA 0.691 5.241 4.550 -0.000 0.000 0.347 165 Y C -0.053 175.734 175.900 -0.189 0.000 0.987 165 Y CA -0.737 57.283 58.100 -0.133 0.000 1.044 165 Y CB 2.303 40.739 38.460 -0.040 0.000 1.245 165 Y HN 0.440 nan 8.280 nan 0.000 0.461 166 V N 2.217 122.064 119.914 -0.111 0.000 2.962 166 V HA 0.767 4.887 4.120 -0.000 0.000 0.313 166 V C -1.585 174.407 176.094 -0.170 0.000 1.099 166 V CA -0.731 61.447 62.300 -0.204 0.000 0.971 166 V CB 1.742 33.353 31.823 -0.353 0.000 1.028 166 V HN 0.910 nan 8.190 nan 0.000 0.430 167 C N 6.695 125.786 119.300 -0.348 0.000 2.642 167 C HA 0.598 5.058 4.460 -0.000 0.000 0.344 167 C C -0.665 174.098 174.990 -0.377 0.000 1.110 167 C CA -0.883 57.934 59.018 -0.335 0.000 1.298 167 C CB 0.718 27.969 27.740 -0.814 0.000 1.827 167 C HN 0.858 nan 8.230 nan 0.000 0.467 168 I N 4.721 125.179 120.570 -0.187 0.000 2.418 168 I HA 0.536 4.706 4.170 -0.000 0.000 0.287 168 I C -2.509 173.584 176.117 -0.040 0.000 1.008 168 I CA -2.261 58.904 61.300 -0.225 0.000 1.104 168 I CB 2.551 40.200 38.000 -0.586 0.000 1.264 168 I HN 0.416 nan 8.210 nan 0.000 0.438 169 P HA 0.085 nan 4.420 nan 0.000 0.268 169 P C 0.939 178.281 177.300 0.071 0.000 1.205 169 P CA -0.220 62.959 63.100 0.132 0.000 0.771 169 P CB 1.197 32.985 31.700 0.146 0.000 0.858 170 L N 2.082 123.339 121.223 0.056 0.000 2.351 170 L HA -0.183 4.157 4.340 -0.000 0.000 0.220 170 L C 2.246 179.101 176.870 -0.026 0.000 1.127 170 L CA 2.187 56.995 54.840 -0.052 0.000 0.786 170 L CB -1.324 40.605 42.059 -0.218 0.000 0.914 170 L HN 0.504 nan 8.230 nan 0.000 0.443 171 T N -4.649 109.924 114.554 0.032 0.000 3.085 171 T HA -0.030 4.320 4.350 -0.000 0.000 0.263 171 T C 1.146 175.883 174.700 0.060 0.000 1.127 171 T CA 0.602 62.726 62.100 0.040 0.000 1.103 171 T CB -0.242 68.663 68.868 0.061 0.000 0.921 171 T HN 0.222 nan 8.240 nan 0.000 0.510 172 N N 1.408 120.162 118.700 0.089 0.000 2.273 172 N HA 0.303 5.043 4.740 -0.000 0.000 0.231 172 N C -0.300 175.335 175.510 0.209 0.000 1.134 172 N CA -0.196 52.947 53.050 0.156 0.000 0.856 172 N CB 1.053 39.677 38.487 0.227 0.000 1.068 172 N HN 0.573 nan 8.380 nan 0.000 0.510 173 V N -3.184 116.798 119.914 0.114 0.000 3.040 173 V HA 0.569 4.688 4.120 -0.000 0.000 0.312 173 V C -0.444 175.676 176.094 0.043 0.000 1.115 173 V CA -1.130 61.235 62.300 0.109 0.000 0.998 173 V CB 2.778 34.639 31.823 0.062 0.000 1.042 173 V HN -0.078 nan 8.190 nan 0.000 0.433 174 E N 3.525 123.748 120.200 0.038 0.000 2.158 174 E HA 0.575 4.925 4.350 -0.000 0.000 0.271 174 E C -2.502 174.097 176.600 -0.002 0.000 0.911 174 E CA -2.263 54.143 56.400 0.009 0.000 0.767 174 E CB 2.698 32.401 29.700 0.005 0.000 1.120 174 E HN 0.721 nan 8.360 nan 0.000 0.405 175 P HA 0.011 nan 4.420 nan 0.000 0.323 175 P C -0.621 176.661 177.300 -0.029 0.000 1.319 175 P CA -0.438 62.651 63.100 -0.017 0.000 0.741 175 P CB 0.506 32.196 31.700 -0.017 0.000 1.545 176 S N -0.703 114.978 115.700 -0.032 0.000 2.594 176 S HA 0.280 4.750 4.470 -0.000 0.000 0.322 176 S C 0.974 175.537 174.600 -0.063 0.000 1.085 176 S CA -0.754 57.416 58.200 -0.050 0.000 1.116 176 S CB -0.965 62.219 63.200 -0.026 0.000 0.979 176 S HN 0.222 nan 8.310 nan 0.000 0.465 177 L N 3.502 124.647 121.223 -0.130 0.000 2.721 177 L HA 0.111 4.451 4.340 -0.000 0.000 0.241 177 L C 1.542 178.392 176.870 -0.034 0.000 1.168 177 L CA 0.009 54.783 54.840 -0.110 0.000 0.866 177 L CB -1.057 40.806 42.059 -0.327 0.000 0.996 177 L HN 0.751 nan 8.230 nan 0.000 0.451 178 A N 0.535 123.332 122.820 -0.037 0.000 2.566 178 A HA 0.296 4.616 4.320 -0.000 0.000 0.245 178 A C 1.584 179.196 177.584 0.046 0.000 1.056 178 A CA 0.652 52.698 52.037 0.015 0.000 0.757 178 A CB -0.322 18.685 19.000 0.011 0.000 0.979 178 A HN 0.631 nan 8.150 nan 0.000 0.508 179 G N 2.167 111.010 108.800 0.072 0.000 2.180 179 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 179 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 179 G C 0.331 175.262 174.900 0.052 0.000 0.989 179 G CA 1.319 46.453 45.100 0.057 0.000 0.692 179 G HN 1.475 nan 8.290 nan 0.000 0.526 180 R N -2.094 118.454 120.500 0.080 0.000 3.288 180 R HA 0.859 5.199 4.340 -0.000 0.000 0.245 180 R C -0.372 175.980 176.300 0.086 0.000 1.436 180 R CA -0.473 55.665 56.100 0.063 0.000 1.036 180 R CB 0.969 31.299 30.300 0.050 0.000 1.500 180 R HN 0.425 nan 8.270 nan 0.000 0.493 181 V N -1.027 118.924 119.914 0.062 0.000 3.126 181 V HA 0.781 4.901 4.120 -0.000 0.000 0.314 181 V C -0.122 176.023 176.094 0.085 0.000 1.138 181 V CA -1.176 61.150 62.300 0.043 0.000 1.034 181 V CB 1.586 33.398 31.823 -0.020 0.000 1.075 181 V HN 0.957 nan 8.190 nan 0.000 0.442 182 A N 1.025 123.898 122.820 0.088 0.000 2.322 182 A HA 0.609 4.928 4.320 -0.000 0.000 0.269 182 A C 0.249 177.853 177.584 0.034 0.000 1.094 182 A CA -0.414 51.672 52.037 0.081 0.000 0.807 182 A CB 0.217 19.276 19.000 0.098 0.000 1.047 182 A HN 0.797 nan 8.150 nan 0.000 0.487 183 R N 0.441 120.956 120.500 0.024 0.000 2.357 183 R HA 0.190 4.530 4.340 -0.000 0.000 0.296 183 R C 1.438 177.742 176.300 0.006 0.000 1.052 183 R CA -0.273 55.834 56.100 0.011 0.000 0.988 183 R CB 0.746 31.050 30.300 0.007 0.000 1.025 183 R HN 0.977 nan 8.270 nan 0.000 0.469 184 R N 2.370 122.871 120.500 0.002 0.000 2.366 184 R HA -0.331 4.009 4.340 -0.000 0.000 0.249 184 R C 0.011 176.311 176.300 -0.001 0.000 1.064 184 R CA 2.781 58.881 56.100 -0.000 0.000 0.925 184 R CB -0.138 30.161 30.300 -0.000 0.000 0.952 184 R HN 0.596 nan 8.270 nan 0.000 0.444 185 N N -0.185 118.513 118.700 -0.002 0.000 2.517 185 N HA 0.118 4.858 4.740 -0.000 0.000 0.285 185 N C -1.526 173.979 175.510 -0.009 0.000 1.528 185 N CA -0.219 52.827 53.050 -0.006 0.000 0.892 185 N CB 1.048 39.532 38.487 -0.005 0.000 1.356 185 N HN 0.289 nan 8.380 nan 0.000 0.495 186 E N 0.533 120.730 120.200 -0.005 0.000 2.502 186 E HA 0.098 4.447 4.350 -0.000 0.000 0.261 186 E C -0.699 175.891 176.600 -0.018 0.000 0.974 186 E CA 0.280 56.675 56.400 -0.008 0.000 0.936 186 E CB 0.570 30.271 29.700 0.002 0.000 0.926 186 E HN -0.093 nan 8.360 nan 0.000 0.459 187 V N 4.867 124.767 119.914 -0.023 0.000 2.914 187 V HA 0.484 4.603 4.120 -0.000 0.000 0.314 187 V C -0.378 175.699 176.094 -0.029 0.000 1.084 187 V CA -0.601 61.679 62.300 -0.035 0.000 0.963 187 V CB 1.983 33.783 31.823 -0.037 0.000 1.025 187 V HN 0.626 nan 8.190 nan 0.000 0.432 188 V N 1.202 121.098 119.914 -0.030 0.000 3.074 188 V HA 0.735 4.854 4.120 -0.000 0.000 0.314 188 V C -0.753 175.346 176.094 0.008 0.000 1.117 188 V CA -0.949 61.343 62.300 -0.013 0.000 1.014 188 V CB 2.009 33.824 31.823 -0.015 0.000 1.057 188 V HN 0.853 nan 8.190 nan 0.000 0.438 189 K N 1.475 121.892 120.400 0.029 0.000 2.221 189 K HA 0.542 4.862 4.320 -0.000 0.000 0.258 189 K C -2.186 174.488 176.600 0.124 0.000 0.944 189 K CA -0.695 55.622 56.287 0.050 0.000 0.823 189 K CB 1.746 34.252 32.500 0.011 0.000 1.113 189 K HN 0.928 nan 8.250 nan 0.000 0.431 190 Y N 3.096 123.400 120.300 0.005 0.000 2.331 190 Y HA 0.240 4.790 4.550 -0.000 0.000 0.326 190 Y C -1.076 174.846 175.900 0.037 0.000 1.020 190 Y CA -0.708 57.407 58.100 0.026 0.000 1.136 190 Y CB 1.305 39.797 38.460 0.053 0.000 1.157 190 Y HN 0.611 nan 8.280 nan 0.000 0.444 191 E N 4.723 124.585 120.200 -0.563 0.000 2.354 191 E HA 0.405 4.755 4.350 -0.000 0.000 0.269 191 E C -0.919 175.193 176.600 -0.814 0.000 1.036 191 E CA -0.644 55.471 56.400 -0.475 0.000 0.876 191 E CB 1.751 31.284 29.700 -0.279 0.000 1.009 191 E HN 0.424 nan 8.360 nan 0.000 0.416 192 V N 3.300 122.991 119.914 -0.371 0.000 2.370 192 V HA 0.287 4.407 4.120 -0.000 0.000 0.283 192 V C -2.211 173.835 176.094 -0.080 0.000 1.023 192 V CA -2.165 60.010 62.300 -0.209 0.000 0.857 192 V CB 0.882 32.731 31.823 0.043 0.000 0.985 192 V HN 0.580 nan 8.190 nan 0.000 0.443 193 P HA 0.252 nan 4.420 nan 0.000 0.278 193 P C 1.013 178.330 177.300 0.029 0.000 1.238 193 P CA -0.439 62.661 63.100 0.001 0.000 0.794 193 P CB 1.243 32.955 31.700 0.020 0.000 0.955 194 V N -0.416 119.516 119.914 0.031 0.000 2.407 194 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 194 V C 1.376 177.482 176.094 0.020 0.000 1.055 194 V CA 1.801 64.121 62.300 0.034 0.000 1.049 194 V CB -1.248 30.598 31.823 0.039 0.000 0.662 194 V HN 0.403 nan 8.190 nan 0.000 0.455 195 D N 0.973 121.382 120.400 0.015 0.000 2.092 195 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 195 D C 2.206 178.506 176.300 -0.001 0.000 0.994 195 D CA 1.883 55.883 54.000 0.001 0.000 0.828 195 D CB -0.221 40.584 40.800 0.008 0.000 0.963 195 D HN 0.481 nan 8.370 nan 0.000 0.450 196 L N 0.969 122.206 121.223 0.023 0.000 1.990 196 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 196 L C 2.464 179.336 176.870 0.003 0.000 1.072 196 L CA 1.734 56.591 54.840 0.027 0.000 0.755 196 L CB -0.893 41.221 42.059 0.092 0.000 0.889 196 L HN -0.007 nan 8.230 nan 0.000 0.432 197 M N -0.853 118.758 119.600 0.019 0.000 2.108 197 M HA -0.270 4.210 4.480 -0.000 0.000 0.261 197 M C 2.220 178.511 176.300 -0.016 0.000 1.066 197 M CA 1.995 57.301 55.300 0.010 0.000 1.107 197 M CB -0.155 32.467 32.600 0.037 0.000 1.356 197 M HN 0.231 nan 8.290 nan 0.000 0.406 198 K N -0.577 119.808 120.400 -0.026 0.000 2.103 198 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 198 K C 1.858 178.397 176.600 -0.101 0.000 1.052 198 K CA 1.043 57.294 56.287 -0.061 0.000 0.945 198 K CB -0.086 32.376 32.500 -0.062 0.000 0.722 198 K HN 0.356 nan 8.250 nan 0.000 0.443 199 E N 1.022 121.170 120.200 -0.087 0.000 2.106 199 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 199 E C 2.107 178.647 176.600 -0.100 0.000 0.984 199 E CA 0.812 57.149 56.400 -0.106 0.000 0.806 199 E CB -0.127 29.529 29.700 -0.073 0.000 0.750 199 E HN 0.281 nan 8.360 nan 0.000 0.458 200 L N 0.395 121.571 121.223 -0.077 0.000 2.083 200 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 200 L C 2.537 179.433 176.870 0.042 0.000 1.083 200 L CA 0.845 55.644 54.840 -0.068 0.000 0.752 200 L CB -0.333 41.689 42.059 -0.062 0.000 0.899 200 L HN 0.085 nan 8.230 nan 0.000 0.433 201 L N -0.774 120.459 121.223 0.017 0.000 2.109 201 L HA -0.172 4.167 4.340 -0.000 0.000 0.207 201 L C 2.599 179.473 176.870 0.007 0.000 1.086 201 L CA 1.043 55.898 54.840 0.024 0.000 0.760 201 L CB -0.265 41.762 42.059 -0.054 0.000 0.910 201 L HN 0.179 nan 8.230 nan 0.000 0.437 202 K N 0.100 120.443 120.400 -0.095 0.000 2.025 202 K HA -0.121 4.198 4.320 -0.000 0.000 0.207 202 K C 2.189 178.773 176.600 -0.026 0.000 1.049 202 K CA 1.212 57.394 56.287 -0.175 0.000 0.933 202 K CB -0.176 32.067 32.500 -0.428 0.000 0.714 202 K HN 0.237 nan 8.250 nan 0.000 0.438 203 A N 0.372 123.145 122.820 -0.078 0.000 1.997 203 A HA -0.213 4.106 4.320 -0.000 0.000 0.221 203 A C 1.915 179.422 177.584 -0.128 0.000 1.172 203 A CA 1.622 53.585 52.037 -0.123 0.000 0.645 203 A CB -0.778 18.074 19.000 -0.247 0.000 0.813 203 A HN 0.306 nan 8.150 nan 0.000 0.454 204 F N -0.584 119.344 119.950 -0.037 0.000 2.149 204 F HA 0.026 4.552 4.527 -0.000 0.000 0.294 204 F C 2.145 177.966 175.800 0.036 0.000 1.095 204 F CA 1.082 59.066 58.000 -0.027 0.000 1.276 204 F CB -0.476 38.370 39.000 -0.257 0.000 1.023 204 F HN 0.080 nan 8.300 nan 0.000 0.480 205 I N 0.804 121.506 120.570 0.221 0.000 2.185 205 I HA -0.331 3.839 4.170 -0.000 0.000 0.246 205 I C 2.277 178.547 176.117 0.256 0.000 1.088 205 I CA 1.908 63.334 61.300 0.210 0.000 1.347 205 I CB -0.631 37.548 38.000 0.299 0.000 1.041 205 I HN 0.228 nan 8.210 nan 0.000 0.415 206 I N -1.843 118.912 120.570 0.309 0.000 3.419 206 I HA 0.146 4.316 4.170 -0.000 0.000 0.286 206 I C 2.420 178.724 176.117 0.313 0.000 1.268 206 I CA 0.816 62.344 61.300 0.380 0.000 1.414 206 I CB -0.287 37.888 38.000 0.291 0.000 1.074 206 I HN 0.009 nan 8.210 nan 0.000 0.457 207 A N 1.592 124.525 122.820 0.187 0.000 1.930 207 A HA 0.042 4.361 4.320 -0.000 0.000 0.217 207 A C 1.163 178.786 177.584 0.066 0.000 1.175 207 A CA 1.393 53.514 52.037 0.139 0.000 0.627 207 A CB -0.536 18.588 19.000 0.207 0.000 0.815 207 A HN 0.734 nan 8.150 nan 0.000 0.443 208 S N -2.752 112.882 115.700 -0.110 0.000 2.606 208 S HA 0.254 4.724 4.470 -0.000 0.000 0.290 208 S C -0.164 174.027 174.600 -0.682 0.000 1.103 208 S CA 0.163 58.172 58.200 -0.319 0.000 0.870 208 S CB 0.681 63.746 63.200 -0.224 0.000 1.077 208 S HN 0.288 nan 8.310 nan 0.000 0.448 209 E N 1.162 120.787 120.200 -0.957 0.000 2.396 209 E HA -0.117 4.233 4.350 -0.000 0.000 0.200 209 E C 1.152 177.605 176.600 -0.244 0.000 1.023 209 E CA 1.859 57.836 56.400 -0.706 0.000 0.857 209 E CB -0.159 29.414 29.700 -0.212 0.000 0.775 209 E HN 0.735 nan 8.360 nan 0.000 0.525 210 T N -1.183 113.278 114.554 -0.156 0.000 2.755 210 T HA -0.069 4.280 4.350 -0.000 0.000 0.251 210 T C 1.283 176.044 174.700 0.101 0.000 1.044 210 T CA 1.071 63.164 62.100 -0.011 0.000 1.154 210 T CB -0.480 68.390 68.868 0.003 0.000 0.866 210 T HN 0.390 nan 8.240 nan 0.000 0.416 211 H N 0.886 119.982 119.070 0.044 0.000 2.400 211 H HA -0.152 4.403 4.556 -0.000 0.000 0.295 211 H C 2.503 177.815 175.328 -0.027 0.000 1.118 211 H CA 1.529 57.634 56.048 0.095 0.000 1.256 211 H CB 0.064 29.950 29.762 0.206 0.000 1.365 211 H HN 0.229 nan 8.280 nan 0.000 0.502 212 K N 0.676 121.104 120.400 0.046 0.000 1.978 212 K HA -0.205 4.115 4.320 -0.000 0.000 0.214 212 K C 1.985 178.590 176.600 0.008 0.000 1.049 212 K CA 1.688 57.970 56.287 -0.009 0.000 0.939 212 K CB 0.036 32.482 32.500 -0.091 0.000 0.721 212 K HN 0.215 nan 8.250 nan 0.000 0.441 213 N N 1.539 120.249 118.700 0.016 0.000 2.106 213 N HA -0.245 4.494 4.740 -0.000 0.000 0.200 213 N C 1.379 176.920 175.510 0.051 0.000 1.014 213 N CA 2.046 55.118 53.050 0.037 0.000 0.891 213 N CB -0.851 37.669 38.487 0.055 0.000 1.069 213 N HN 0.386 nan 8.380 nan 0.000 0.490 214 D N 1.003 121.470 120.400 0.111 0.000 2.088 214 D HA -0.108 4.532 4.640 -0.000 0.000 0.191 214 D C 2.107 178.409 176.300 0.005 0.000 0.992 214 D CA 0.705 54.806 54.000 0.168 0.000 0.831 214 D CB -0.396 40.682 40.800 0.464 0.000 0.973 214 D HN 0.184 nan 8.370 nan 0.000 0.447 215 I N 1.250 121.740 120.570 -0.133 0.000 2.399 215 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 215 I C 2.407 178.495 176.117 -0.049 0.000 1.146 215 I CA 0.750 61.935 61.300 -0.193 0.000 1.412 215 I CB -0.992 36.856 38.000 -0.253 0.000 1.076 215 I HN -0.092 nan 8.210 nan 0.000 0.432 216 V N 0.444 120.340 119.914 -0.030 0.000 2.951 216 V HA -0.132 3.988 4.120 -0.000 0.000 0.255 216 V C 2.428 178.497 176.094 -0.042 0.000 1.088 216 V CA 1.168 63.454 62.300 -0.023 0.000 1.109 216 V CB -0.487 31.330 31.823 -0.009 0.000 0.724 216 V HN 0.380 nan 8.190 nan 0.000 0.471 217 K N -0.225 120.145 120.400 -0.049 0.000 2.166 217 K HA -0.037 4.283 4.320 -0.000 0.000 0.201 217 K C 2.032 178.538 176.600 -0.157 0.000 1.052 217 K CA 0.816 57.049 56.287 -0.090 0.000 0.969 217 K CB -0.127 32.326 32.500 -0.077 0.000 0.761 217 K HN 0.319 nan 8.250 nan 0.000 0.459 218 F N 1.697 121.422 119.950 -0.375 0.000 2.075 218 F HA -0.138 4.388 4.527 -0.000 0.000 0.297 218 F C 1.578 177.235 175.800 -0.238 0.000 1.113 218 F CA 1.419 59.162 58.000 -0.428 0.000 1.218 218 F CB -0.185 38.556 39.000 -0.432 0.000 0.984 218 F HN -0.071 nan 8.300 nan 0.000 0.472 219 L N 0.051 121.287 121.223 0.022 0.000 2.079 219 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 219 L C 2.750 179.494 176.870 -0.211 0.000 1.081 219 L CA 1.339 56.119 54.840 -0.100 0.000 0.752 219 L CB -0.705 41.341 42.059 -0.022 0.000 0.896 219 L HN 0.174 nan 8.230 nan 0.000 0.433 220 R N -0.045 120.357 120.500 -0.164 0.000 2.066 220 R HA -0.126 4.213 4.340 -0.000 0.000 0.232 220 R C 2.633 178.838 176.300 -0.159 0.000 1.131 220 R CA 1.709 57.723 56.100 -0.143 0.000 0.955 220 R CB -0.422 29.819 30.300 -0.098 0.000 0.851 220 R HN 0.483 nan 8.270 nan 0.000 0.432 221 S N 1.900 117.481 115.700 -0.199 0.000 2.374 221 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 221 S C 2.050 176.525 174.600 -0.208 0.000 1.037 221 S CA 1.574 59.656 58.200 -0.195 0.000 1.024 221 S CB -0.899 62.157 63.200 -0.241 0.000 0.861 221 S HN 0.558 nan 8.310 nan 0.000 0.456 222 I N -0.999 119.380 120.570 -0.319 0.000 3.369 222 I HA 0.214 4.383 4.170 -0.000 0.000 0.288 222 I C 0.212 176.289 176.117 -0.067 0.000 1.321 222 I CA -0.153 61.006 61.300 -0.236 0.000 1.358 222 I CB -0.642 37.141 38.000 -0.362 0.000 1.038 222 I HN 0.111 nan 8.210 nan 0.000 0.516 223 I N 0.000 120.530 120.570 -0.067 0.000 2.984 223 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 223 I CA 0.000 61.328 61.300 0.047 0.000 1.566 223 I CB 0.000 38.018 38.000 0.031 0.000 1.214 223 I HN 0.000 nan 8.210 nan 0.000 0.494