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 2b7x_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG YTIXXXXXXX XSPSLNAAKS DATA SEQUENCE ELDKAIGRNT NGVITKDEAE KLFNQDVDAA VRGILRNAKL KPVYDSLDAV DATA SEQUENCE RRAALINMVF QMGETGVAGF TNSLRMLQQK RWDEAAVNLA KSRWYNQTPN DATA SEQUENCE RAKRVITTFR TGTWDAYK 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 0.000 175.866 176.300 -0.723 0.000 1.140 1 M CA 0.000 54.922 55.300 -0.631 0.000 0.988 1 M CB 0.000 31.986 32.600 -1.024 0.000 1.302 2 N N 2.166 120.442 118.700 -0.706 0.000 3.227 2 N HA 0.371 5.111 4.740 0.000 0.000 0.241 2 N C -0.210 175.132 175.510 -0.280 0.000 1.480 2 N CA -0.613 52.210 53.050 -0.378 0.000 0.886 2 N CB 0.308 38.764 38.487 -0.052 0.000 1.406 2 N HN 0.711 nan 8.380 nan 0.000 0.514 3 I N -0.593 119.943 120.570 -0.057 0.000 2.454 3 I HA -0.100 4.070 4.170 0.000 0.000 0.254 3 I C 0.587 176.638 176.117 -0.110 0.000 1.156 3 I CA 1.241 62.493 61.300 -0.080 0.000 1.433 3 I CB -0.107 37.828 38.000 -0.108 0.000 1.082 3 I HN 0.498 nan 8.210 nan 0.000 0.432 4 F N 1.419 121.364 119.950 -0.008 0.000 2.074 4 F HA -0.168 4.359 4.527 0.000 0.000 0.293 4 F C 2.514 178.347 175.800 0.055 0.000 1.116 4 F CA 1.678 59.737 58.000 0.097 0.000 1.212 4 F CB -0.602 38.393 39.000 -0.008 0.000 0.998 4 F HN 0.004 nan 8.300 nan 0.000 0.471 5 E N -0.055 120.236 120.200 0.152 0.000 2.153 5 E HA -0.248 4.102 4.350 0.000 0.000 0.194 5 E C 2.100 178.665 176.600 -0.059 0.000 0.988 5 E CA 1.151 57.557 56.400 0.010 0.000 0.811 5 E CB -0.252 29.391 29.700 -0.095 0.000 0.746 5 E HN 0.453 nan 8.360 nan 0.000 0.466 6 M N 0.833 120.340 119.600 -0.155 0.000 2.091 6 M HA -0.197 4.283 4.480 0.000 0.000 0.259 6 M C 2.195 178.483 176.300 -0.020 0.000 1.076 6 M CA 1.617 56.820 55.300 -0.161 0.000 1.111 6 M CB -0.126 32.342 32.600 -0.220 0.000 1.291 6 M HN 0.110 nan 8.290 nan 0.000 0.417 7 L N 0.020 121.190 121.223 -0.088 0.000 2.129 7 L HA -0.255 4.085 4.340 0.000 0.000 0.212 7 L C 2.681 179.412 176.870 -0.231 0.000 1.087 7 L CA 1.364 56.072 54.840 -0.220 0.000 0.757 7 L CB -0.798 40.962 42.059 -0.499 0.000 0.896 7 L HN 0.421 nan 8.230 nan 0.000 0.434 8 R N 0.812 121.229 120.500 -0.138 0.000 2.083 8 R HA -0.188 4.152 4.340 0.000 0.000 0.237 8 R C 2.073 178.349 176.300 -0.041 0.000 1.137 8 R CA 1.704 57.746 56.100 -0.097 0.000 0.951 8 R CB -0.481 29.837 30.300 0.030 0.000 0.851 8 R HN 0.142 nan 8.270 nan 0.000 0.434 9 I N 1.369 121.951 120.570 0.021 0.000 2.091 9 I HA -0.296 3.874 4.170 0.000 0.000 0.239 9 I C 1.724 177.853 176.117 0.020 0.000 1.061 9 I CA 1.824 63.152 61.300 0.047 0.000 1.317 9 I CB -1.385 36.701 38.000 0.142 0.000 1.031 9 I HN 0.256 nan 8.210 nan 0.000 0.401 10 D N 0.464 120.892 120.400 0.047 0.000 2.097 10 D HA -0.141 4.499 4.640 0.000 0.000 0.197 10 D C 2.167 178.471 176.300 0.007 0.000 0.984 10 D CA 1.087 55.109 54.000 0.037 0.000 0.826 10 D CB -0.003 40.858 40.800 0.103 0.000 0.973 10 D HN 0.435 nan 8.370 nan 0.000 0.460 11 E N 0.404 120.577 120.200 -0.045 0.000 2.140 11 E HA 0.163 4.513 4.350 0.000 0.000 0.191 11 E C 1.447 178.026 176.600 -0.035 0.000 0.973 11 E CA 0.630 57.016 56.400 -0.024 0.000 0.829 11 E CB 0.272 29.940 29.700 -0.053 0.000 0.781 11 E HN 0.229 nan 8.360 nan 0.000 0.466 12 G N 1.611 110.371 108.800 -0.068 0.000 2.782 12 G HA2 -0.229 3.731 3.960 0.000 0.000 0.228 12 G HA3 -0.229 3.731 3.960 0.000 0.000 0.228 12 G C -0.663 174.219 174.900 -0.030 0.000 1.372 12 G CA -0.150 44.925 45.100 -0.042 0.000 0.862 12 G HN 0.189 nan 8.290 nan 0.000 0.547 13 L N -0.175 121.043 121.223 -0.007 0.000 2.334 13 L HA 0.991 5.331 4.340 0.000 0.000 0.272 13 L C 0.020 176.903 176.870 0.021 0.000 1.020 13 L CA -0.964 53.887 54.840 0.018 0.000 0.812 13 L CB 1.893 43.967 42.059 0.025 0.000 1.264 13 L HN 0.966 nan 8.230 nan 0.000 0.439 14 R N 3.642 124.170 120.500 0.047 0.000 3.107 14 R HA 0.299 4.639 4.340 0.000 0.000 0.251 14 R C 0.002 176.344 176.300 0.071 0.000 1.818 14 R CA -0.113 56.017 56.100 0.049 0.000 1.228 14 R CB 0.189 30.528 30.300 0.064 0.000 1.459 14 R HN 0.758 nan 8.270 nan 0.000 0.520 15 L N 2.116 123.372 121.223 0.055 0.000 2.622 15 L HA 0.026 4.366 4.340 0.000 0.000 0.233 15 L C 1.212 178.122 176.870 0.067 0.000 1.156 15 L CA 0.898 55.773 54.840 0.060 0.000 0.866 15 L CB -0.155 41.931 42.059 0.044 0.000 0.980 15 L HN 0.392 nan 8.230 nan 0.000 0.448 16 K N -0.256 120.189 120.400 0.076 0.000 4.564 16 K HA 0.521 4.841 4.320 0.000 0.000 0.234 16 K C 0.120 176.791 176.600 0.118 0.000 1.062 16 K CA -0.449 55.889 56.287 0.084 0.000 1.948 16 K CB 1.075 33.620 32.500 0.075 0.000 2.935 16 K HN -0.142 nan 8.250 nan 0.000 0.681 17 I N -0.145 120.513 120.570 0.146 0.000 3.006 17 I HA 0.281 4.451 4.170 0.000 0.000 0.306 17 I C -1.762 174.527 176.117 0.286 0.000 1.250 17 I CA -0.875 60.547 61.300 0.202 0.000 0.996 17 I CB 2.624 40.732 38.000 0.180 0.000 1.261 17 I HN 0.349 nan 8.210 nan 0.000 0.442 18 Y N 3.483 123.862 120.300 0.131 0.000 2.544 18 Y HA 0.366 4.916 4.550 0.000 0.000 0.342 18 Y C -0.980 174.923 175.900 0.006 0.000 1.062 18 Y CA -1.253 56.886 58.100 0.065 0.000 1.023 18 Y CB 1.874 40.359 38.460 0.042 0.000 1.308 18 Y HN 0.412 nan 8.280 nan 0.000 0.457 19 K N 4.269 124.111 120.400 -0.929 0.000 2.724 19 K HA 0.217 4.537 4.320 0.000 0.000 0.198 19 K C -1.212 174.637 176.600 -1.252 0.000 1.099 19 K CA -0.606 55.063 56.287 -1.030 0.000 1.025 19 K CB -0.289 31.709 32.500 -0.836 0.000 1.509 19 K HN 0.674 nan 8.250 nan 0.000 0.564 20 D N 1.617 121.349 120.400 -1.114 0.000 2.389 20 D HA -0.089 4.551 4.640 0.000 0.000 0.263 20 D C 1.078 177.208 176.300 -0.284 0.000 1.255 20 D CA -0.017 53.715 54.000 -0.448 0.000 0.914 20 D CB 1.332 42.194 40.800 0.103 0.000 1.116 20 D HN 0.409 nan 8.370 nan 0.000 0.502 21 T N -0.443 113.977 114.554 -0.224 0.000 2.918 21 T HA -0.239 4.111 4.350 0.000 0.000 0.271 21 T C 0.869 175.524 174.700 -0.076 0.000 1.104 21 T CA 0.648 62.658 62.100 -0.150 0.000 1.114 21 T CB -0.285 68.527 68.868 -0.094 0.000 0.855 21 T HN 0.321 nan 8.240 nan 0.000 0.518 22 E N 2.121 122.300 120.200 -0.035 0.000 2.902 22 E HA 0.308 4.658 4.350 0.000 0.000 0.231 22 E C 1.068 177.672 176.600 0.008 0.000 1.422 22 E CA 0.242 56.648 56.400 0.011 0.000 1.418 22 E CB -1.225 28.509 29.700 0.055 0.000 1.323 22 E HN 0.797 nan 8.360 nan 0.000 0.428 23 G N 1.307 110.098 108.800 -0.015 0.000 3.043 23 G HA2 -0.201 3.759 3.960 0.000 0.000 0.239 23 G HA3 -0.201 3.759 3.960 0.000 0.000 0.239 23 G C -0.346 174.591 174.900 0.063 0.000 1.042 23 G CA -0.341 44.768 45.100 0.016 0.000 1.189 23 G HN 0.282 nan 8.290 nan 0.000 0.578 24 Y N -1.799 118.420 120.300 -0.134 0.000 2.501 24 Y HA -0.189 4.361 4.550 -0.000 0.000 0.023 24 Y C 0.470 176.256 175.900 -0.189 0.000 1.697 24 Y CA 0.443 58.452 58.100 -0.153 0.000 1.423 24 Y CB -0.536 37.925 38.460 0.003 0.000 2.068 24 Y HN 0.915 nan 8.280 nan 0.000 0.253 25 Y N 1.467 121.674 120.300 -0.155 0.000 2.578 25 Y HA 0.393 4.943 4.550 -0.000 0.000 0.339 25 Y C 1.049 177.028 175.900 0.130 0.000 1.231 25 Y CA 0.952 59.008 58.100 -0.072 0.000 1.461 25 Y CB 0.701 39.042 38.460 -0.199 0.000 1.323 25 Y HN 0.517 nan 8.280 nan 0.000 0.590 26 T N 2.538 117.237 114.554 0.243 0.000 2.896 26 T HA 0.807 5.157 4.350 0.000 0.000 0.297 26 T C -1.456 173.392 174.700 0.247 0.000 1.108 26 T CA -0.467 61.766 62.100 0.221 0.000 1.004 26 T CB 0.744 69.737 68.868 0.208 0.000 1.159 26 T HN 0.389 nan 8.240 nan 0.000 0.499 27 I N 1.145 121.856 120.570 0.235 0.000 2.947 27 I HA 0.641 4.811 4.170 0.000 0.000 0.301 27 I C 0.779 177.045 176.117 0.248 0.000 1.453 27 I CA 0.385 61.826 61.300 0.235 0.000 0.984 27 I CB 1.787 39.928 38.000 0.236 0.000 1.333 27 I HN 0.986 nan 8.210 nan 0.000 0.475 28 G N 3.299 112.211 108.800 0.186 0.000 3.127 28 G HA2 -0.207 3.753 3.960 0.000 0.000 0.280 28 G HA3 -0.207 3.753 3.960 0.000 0.000 0.280 28 G C 0.203 175.177 174.900 0.124 0.000 1.491 28 G CA 0.241 45.440 45.100 0.164 0.000 1.029 28 G HN 0.735 nan 8.290 nan 0.000 0.582 29 I N 2.066 122.716 120.570 0.134 0.000 3.241 29 I HA 0.544 4.714 4.170 0.000 0.000 0.333 29 I C 1.217 177.362 176.117 0.048 0.000 1.534 29 I CA 0.565 61.860 61.300 -0.009 0.000 0.979 29 I CB 0.604 38.484 38.000 -0.199 0.000 1.497 29 I HN 1.893 nan 8.210 nan 0.000 0.530 30 G N 0.549 109.457 108.800 0.181 0.000 2.175 30 G HA2 -0.284 3.676 3.960 0.000 0.000 0.182 30 G HA3 -0.284 3.676 3.960 0.000 0.000 0.182 30 G C -0.179 174.865 174.900 0.241 0.000 1.003 30 G CA -0.645 44.614 45.100 0.264 0.000 0.666 30 G HN 0.297 nan 8.290 nan 0.000 0.506 31 Y N 1.826 122.207 120.300 0.135 0.000 2.309 31 Y HA 0.546 5.096 4.550 0.000 0.000 0.327 31 Y C 1.542 177.496 175.900 0.090 0.000 1.172 31 Y CA 1.187 59.344 58.100 0.096 0.000 1.280 31 Y CB 1.572 40.108 38.460 0.128 0.000 1.234 31 Y HN 0.056 nan 8.280 nan 0.000 0.512 32 T N 4.259 118.435 114.554 -0.631 0.000 3.075 32 T HA 0.394 4.744 4.350 0.000 0.000 0.251 32 T C -0.316 174.152 174.700 -0.387 0.000 0.979 32 T CA 0.329 62.212 62.100 -0.361 0.000 1.033 32 T CB 0.424 69.127 68.868 -0.274 0.000 1.104 32 T HN 0.480 nan 8.240 nan 0.000 0.473 43 P HA 0.727 nan 4.420 nan 0.000 0.323 43 P C -1.762 175.609 177.300 0.119 0.000 1.596 43 P CA -0.225 62.897 63.100 0.037 0.000 1.278 43 P CB 2.169 33.760 31.700 -0.182 0.000 1.544 44 S N 3.436 119.189 115.700 0.088 0.000 2.673 44 S HA 0.217 4.687 4.470 0.000 0.000 0.256 44 S C 0.985 175.324 174.600 -0.435 0.000 1.141 44 S CA -0.802 57.377 58.200 -0.034 0.000 1.109 44 S CB 0.182 63.399 63.200 0.028 0.000 1.101 44 S HN 0.488 nan 8.310 nan 0.000 0.471 45 L N 2.898 123.702 121.223 -0.697 0.000 2.191 45 L HA 0.050 4.390 4.340 0.000 0.000 0.212 45 L C 1.899 178.489 176.870 -0.468 0.000 1.103 45 L CA 1.441 55.594 54.840 -1.145 0.000 0.769 45 L CB -0.758 40.887 42.059 -0.690 0.000 0.908 45 L HN 0.690 nan 8.230 nan 0.000 0.438 46 N N 1.289 119.842 118.700 -0.244 0.000 2.609 46 N HA -0.075 4.665 4.740 0.000 0.000 0.190 46 N C 1.350 176.807 175.510 -0.089 0.000 1.157 46 N CA 1.140 54.116 53.050 -0.123 0.000 0.918 46 N CB 0.129 38.573 38.487 -0.071 0.000 0.978 46 N HN 0.582 nan 8.380 nan 0.000 0.448 47 A N -0.042 122.714 122.820 -0.107 0.000 2.192 47 A HA 0.584 4.904 4.320 0.000 0.000 0.208 47 A C 2.230 179.830 177.584 0.028 0.000 1.220 47 A CA 0.497 52.530 52.037 -0.007 0.000 0.900 47 A CB -0.072 18.970 19.000 0.069 0.000 0.937 47 A HN 0.301 nan 8.150 nan 0.000 0.487 48 A N 1.299 124.083 122.820 -0.060 0.000 1.828 48 A HA -0.130 4.190 4.320 0.000 0.000 0.215 48 A C 2.007 179.589 177.584 -0.004 0.000 1.203 48 A CA 1.867 53.919 52.037 0.026 0.000 0.614 48 A CB -0.619 18.282 19.000 -0.164 0.000 0.844 48 A HN 0.438 nan 8.150 nan 0.000 0.445 49 K N 0.007 120.367 120.400 -0.067 0.000 2.074 49 K HA -0.180 4.140 4.320 0.000 0.000 0.209 49 K C 2.398 178.999 176.600 0.001 0.000 1.048 49 K CA 1.535 57.808 56.287 -0.023 0.000 0.926 49 K CB -0.375 32.097 32.500 -0.046 0.000 0.713 49 K HN 0.463 nan 8.250 nan 0.000 0.444 50 S N 1.647 117.341 115.700 -0.010 0.000 2.380 50 S HA -0.286 4.184 4.470 0.000 0.000 0.229 50 S C 2.088 176.699 174.600 0.018 0.000 1.050 50 S CA 2.320 60.522 58.200 0.003 0.000 1.100 50 S CB -0.328 62.872 63.200 -0.000 0.000 0.984 50 S HN 0.515 nan 8.310 nan 0.000 0.434 51 E N 1.210 121.424 120.200 0.025 0.000 2.106 51 E HA -0.068 4.282 4.350 0.000 0.000 0.192 51 E C 1.978 178.621 176.600 0.072 0.000 0.984 51 E CA 1.133 57.556 56.400 0.039 0.000 0.806 51 E CB -0.899 28.815 29.700 0.023 0.000 0.750 51 E HN 0.482 nan 8.360 nan 0.000 0.458 52 L N 1.682 122.953 121.223 0.080 0.000 2.042 52 L HA -0.134 4.206 4.340 0.000 0.000 0.210 52 L C 0.988 177.905 176.870 0.079 0.000 1.076 52 L CA 2.319 57.226 54.840 0.112 0.000 0.749 52 L CB -1.195 40.923 42.059 0.098 0.000 0.893 52 L HN 0.065 nan 8.230 nan 0.000 0.432 53 D N -0.594 119.836 120.400 0.050 0.000 2.144 53 D HA -0.175 4.465 4.640 0.000 0.000 0.200 53 D C 2.131 178.451 176.300 0.034 0.000 0.978 53 D CA 1.278 55.299 54.000 0.035 0.000 0.833 53 D CB 0.072 40.885 40.800 0.023 0.000 0.961 53 D HN 0.347 nan 8.370 nan 0.000 0.470 54 K N 0.490 120.913 120.400 0.038 0.000 2.002 54 K HA -0.065 4.255 4.320 0.000 0.000 0.209 54 K C 2.154 178.779 176.600 0.041 0.000 1.048 54 K CA 1.096 57.403 56.287 0.034 0.000 0.930 54 K CB -0.155 32.365 32.500 0.034 0.000 0.714 54 K HN 0.058 nan 8.250 nan 0.000 0.438 55 A N 2.253 125.112 122.820 0.066 0.000 1.842 55 A HA -0.125 4.195 4.320 0.000 0.000 0.217 55 A C 1.263 178.864 177.584 0.027 0.000 1.206 55 A CA 1.333 53.413 52.037 0.072 0.000 0.630 55 A CB -0.985 18.109 19.000 0.158 0.000 0.839 55 A HN 0.382 nan 8.150 nan 0.000 0.447 56 I N -1.606 118.979 120.570 0.025 0.000 2.575 56 I HA 0.446 4.616 4.170 0.000 0.000 0.285 56 I C 0.832 176.958 176.117 0.015 0.000 1.085 56 I CA 0.204 61.510 61.300 0.010 0.000 1.403 56 I CB 0.590 38.597 38.000 0.013 0.000 1.409 56 I HN 0.161 nan 8.210 nan 0.000 0.557 57 G N 6.666 115.472 108.800 0.009 0.000 3.455 57 G HA2 0.308 4.269 3.960 0.000 0.000 0.250 57 G HA3 0.308 4.269 3.960 0.000 0.000 0.250 57 G C 0.333 175.239 174.900 0.010 0.000 1.071 57 G CA -0.546 44.559 45.100 0.010 0.000 1.812 57 G HN 0.906 nan 8.290 nan 0.000 0.643 58 R N -1.513 118.995 120.500 0.013 0.000 2.712 58 R HA 0.257 4.597 4.340 0.000 0.000 0.272 58 R C -1.350 174.959 176.300 0.015 0.000 1.032 58 R CA -1.083 55.024 56.100 0.012 0.000 0.874 58 R CB 0.374 30.680 30.300 0.011 0.000 1.256 58 R HN -0.051 nan 8.270 nan 0.000 0.468 59 N N 1.120 119.827 118.700 0.012 0.000 3.050 59 N HA -0.026 4.714 4.740 0.000 0.000 0.289 59 N C 0.932 176.451 175.510 0.015 0.000 1.209 59 N CA 0.643 53.700 53.050 0.012 0.000 1.154 59 N CB 0.616 39.109 38.487 0.009 0.000 1.444 59 N HN 0.714 nan 8.380 nan 0.000 0.529 60 T N 1.990 116.556 114.554 0.020 0.000 2.718 60 T HA -0.287 4.063 4.350 0.000 0.000 0.266 60 T C 0.727 175.441 174.700 0.022 0.000 1.033 60 T CA 2.176 64.291 62.100 0.025 0.000 1.151 60 T CB -0.269 68.620 68.868 0.036 0.000 0.853 60 T HN 0.716 nan 8.240 nan 0.000 0.466 61 N N -0.014 118.696 118.700 0.017 0.000 2.800 61 N HA -0.179 4.561 4.740 0.000 0.000 0.250 61 N C 0.895 176.415 175.510 0.017 0.000 1.078 61 N CA 1.709 54.767 53.050 0.013 0.000 0.804 61 N CB -1.766 36.729 38.487 0.013 0.000 1.135 61 N HN 1.043 nan 8.380 nan 0.000 0.565 62 G N -2.433 106.381 108.800 0.024 0.000 2.176 62 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 62 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 62 G C -0.128 174.804 174.900 0.054 0.000 0.979 62 G CA 0.331 45.453 45.100 0.037 0.000 0.641 62 G HN 0.542 nan 8.290 nan 0.000 0.530 63 V N 3.419 123.361 119.914 0.045 0.000 2.448 63 V HA 0.723 4.843 4.120 0.000 0.000 0.295 63 V C 0.519 176.641 176.094 0.047 0.000 1.025 63 V CA -0.687 61.642 62.300 0.047 0.000 0.859 63 V CB 1.608 33.453 31.823 0.037 0.000 0.988 63 V HN 0.566 nan 8.190 nan 0.000 0.431 64 I N 2.494 123.097 120.570 0.054 0.000 3.023 64 I HA 0.807 4.977 4.170 0.000 0.000 0.312 64 I C 0.075 176.218 176.117 0.044 0.000 1.056 64 I CA -0.619 60.711 61.300 0.050 0.000 1.033 64 I CB 1.895 39.932 38.000 0.061 0.000 1.233 64 I HN 0.666 nan 8.210 nan 0.000 0.462 65 T N -0.535 114.042 114.554 0.037 0.000 2.925 65 T HA 0.338 4.688 4.350 0.000 0.000 0.285 65 T C 0.879 175.602 174.700 0.038 0.000 1.021 65 T CA -0.611 61.508 62.100 0.032 0.000 1.042 65 T CB 2.117 70.999 68.868 0.023 0.000 1.037 65 T HN 0.858 nan 8.240 nan 0.000 0.481 66 K N 1.121 121.543 120.400 0.036 0.000 2.032 66 K HA -0.280 4.040 4.320 0.000 0.000 0.218 66 K C 1.360 177.987 176.600 0.045 0.000 1.054 66 K CA 2.634 58.947 56.287 0.043 0.000 0.941 66 K CB -0.502 32.017 32.500 0.032 0.000 0.720 66 K HN 0.742 nan 8.250 nan 0.000 0.449 67 D N 0.072 120.489 120.400 0.028 0.000 2.104 67 D HA -0.140 4.500 4.640 0.000 0.000 0.194 67 D C 1.856 178.167 176.300 0.019 0.000 0.994 67 D CA 1.422 55.433 54.000 0.019 0.000 0.830 67 D CB 0.010 40.814 40.800 0.008 0.000 0.959 67 D HN 0.354 nan 8.370 nan 0.000 0.452 68 E N 0.107 120.319 120.200 0.019 0.000 2.023 68 E HA -0.208 4.142 4.350 0.000 0.000 0.196 68 E C 2.149 178.765 176.600 0.025 0.000 1.003 68 E CA 1.105 57.513 56.400 0.014 0.000 0.809 68 E CB -0.186 29.524 29.700 0.016 0.000 0.755 68 E HN 0.238 nan 8.360 nan 0.000 0.449 69 A N 1.212 124.062 122.820 0.050 0.000 1.986 69 A HA -0.297 4.023 4.320 0.000 0.000 0.220 69 A C 1.876 179.540 177.584 0.132 0.000 1.171 69 A CA 1.822 53.910 52.037 0.086 0.000 0.640 69 A CB -0.553 18.507 19.000 0.100 0.000 0.811 69 A HN 0.248 nan 8.150 nan 0.000 0.451 70 E N -0.519 119.746 120.200 0.109 0.000 2.007 70 E HA -0.218 4.132 4.350 0.000 0.000 0.194 70 E C 2.081 178.717 176.600 0.060 0.000 0.999 70 E CA 1.318 57.786 56.400 0.115 0.000 0.811 70 E CB -0.238 29.496 29.700 0.055 0.000 0.762 70 E HN 0.586 nan 8.360 nan 0.000 0.450 71 K N 0.846 121.255 120.400 0.015 0.000 2.228 71 K HA -0.211 4.109 4.320 0.000 0.000 0.205 71 K C 2.072 178.657 176.600 -0.025 0.000 1.045 71 K CA 0.920 57.198 56.287 -0.014 0.000 0.931 71 K CB -0.075 32.413 32.500 -0.021 0.000 0.727 71 K HN 0.141 nan 8.250 nan 0.000 0.458 72 L N -0.223 120.987 121.223 -0.022 0.000 2.022 72 L HA -0.118 4.222 4.340 0.000 0.000 0.204 72 L C 2.327 179.214 176.870 0.029 0.000 1.076 72 L CA 0.971 55.741 54.840 -0.117 0.000 0.749 72 L CB -0.477 41.432 42.059 -0.250 0.000 0.903 72 L HN 0.172 nan 8.230 nan 0.000 0.439 73 F N 1.148 121.121 119.950 0.040 0.000 2.250 73 F HA -0.265 4.262 4.527 -0.000 0.000 0.301 73 F C 2.069 177.992 175.800 0.205 0.000 1.077 73 F CA 1.776 59.887 58.000 0.184 0.000 1.348 73 F CB -1.017 38.100 39.000 0.195 0.000 1.040 73 F HN 0.255 nan 8.300 nan 0.000 0.509 74 N N 0.401 118.986 118.700 -0.191 0.000 2.011 74 N HA -0.318 4.422 4.740 0.000 0.000 0.199 74 N C 1.997 177.482 175.510 -0.041 0.000 1.047 74 N CA 1.968 54.928 53.050 -0.150 0.000 0.863 74 N CB -0.379 38.077 38.487 -0.052 0.000 1.056 74 N HN 0.665 nan 8.380 nan 0.000 0.427 75 Q N -0.675 119.129 119.800 0.007 0.000 2.437 75 Q HA -0.124 4.216 4.340 0.000 0.000 0.210 75 Q C 0.939 176.994 176.000 0.092 0.000 0.972 75 Q CA 1.070 56.894 55.803 0.035 0.000 0.903 75 Q CB 0.067 28.811 28.738 0.011 0.000 0.967 75 Q HN 0.399 nan 8.270 nan 0.000 0.486 76 D N 0.908 121.413 120.400 0.177 0.000 2.183 76 D HA -0.087 4.553 4.640 0.000 0.000 0.205 76 D C 1.867 178.396 176.300 0.382 0.000 0.962 76 D CA 0.525 54.701 54.000 0.294 0.000 0.849 76 D CB 0.352 41.425 40.800 0.455 0.000 0.978 76 D HN 0.171 nan 8.370 nan 0.000 0.488 77 V N 0.372 120.546 119.914 0.433 0.000 2.548 77 V HA -0.157 3.963 4.120 0.000 0.000 0.249 77 V C 1.643 177.815 176.094 0.130 0.000 1.055 77 V CA 1.914 64.418 62.300 0.340 0.000 1.065 77 V CB -0.204 31.563 31.823 -0.094 0.000 0.681 77 V HN -0.022 nan 8.190 nan 0.000 0.462 78 D N 0.491 120.935 120.400 0.073 0.000 2.104 78 D HA -0.139 4.501 4.640 0.000 0.000 0.194 78 D C 2.151 178.484 176.300 0.056 0.000 0.994 78 D CA 1.798 55.831 54.000 0.055 0.000 0.830 78 D CB -0.256 40.575 40.800 0.051 0.000 0.959 78 D HN 0.534 nan 8.370 nan 0.000 0.452 79 A N 0.050 122.911 122.820 0.070 0.000 2.067 79 A HA 0.088 4.408 4.320 0.000 0.000 0.219 79 A C 2.135 179.737 177.584 0.029 0.000 1.158 79 A CA 1.733 53.796 52.037 0.042 0.000 0.661 79 A CB -0.575 18.453 19.000 0.045 0.000 0.801 79 A HN 0.267 nan 8.150 nan 0.000 0.452 80 A N -0.421 122.443 122.820 0.073 0.000 1.840 80 A HA 0.046 4.366 4.320 0.000 0.000 0.214 80 A C 2.129 179.722 177.584 0.016 0.000 1.198 80 A CA 1.501 53.580 52.037 0.070 0.000 0.608 80 A CB -1.165 17.957 19.000 0.203 0.000 0.839 80 A HN 0.382 nan 8.150 nan 0.000 0.443 81 V N 0.750 120.676 119.914 0.021 0.000 2.257 81 V HA -0.444 3.676 4.120 0.000 0.000 0.257 81 V C 2.739 178.770 176.094 -0.105 0.000 1.077 81 V CA 2.782 65.056 62.300 -0.043 0.000 1.063 81 V CB -0.990 30.840 31.823 0.011 0.000 0.664 81 V HN 0.629 nan 8.190 nan 0.000 0.450 82 R N -0.089 120.380 120.500 -0.052 0.000 2.083 82 R HA -0.116 4.224 4.340 0.000 0.000 0.237 82 R C 2.495 178.746 176.300 -0.082 0.000 1.137 82 R CA 1.464 57.528 56.100 -0.060 0.000 0.951 82 R CB -1.153 29.130 30.300 -0.027 0.000 0.851 82 R HN 0.597 nan 8.270 nan 0.000 0.434 83 G N 2.209 110.969 108.800 -0.068 0.000 2.649 83 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 83 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 83 G C 1.473 176.315 174.900 -0.096 0.000 1.189 83 G CA 1.501 46.559 45.100 -0.070 0.000 0.777 83 G HN 0.213 nan 8.290 nan 0.000 0.602 84 I N -0.039 120.445 120.570 -0.144 0.000 2.069 84 I HA -0.172 3.998 4.170 0.000 0.000 0.237 84 I C 2.540 178.537 176.117 -0.200 0.000 1.053 84 I CA 0.767 61.945 61.300 -0.204 0.000 1.311 84 I CB -0.449 37.311 38.000 -0.400 0.000 1.030 84 I HN 0.091 nan 8.210 nan 0.000 0.398 85 L N 0.647 121.721 121.223 -0.249 0.000 2.556 85 L HA -0.187 4.153 4.340 0.000 0.000 0.230 85 L C 2.070 178.893 176.870 -0.079 0.000 1.163 85 L CA 1.822 56.561 54.840 -0.168 0.000 0.819 85 L CB -0.653 41.322 42.059 -0.141 0.000 0.939 85 L HN 0.209 nan 8.230 nan 0.000 0.452 86 R N -2.261 118.194 120.500 -0.075 0.000 2.469 86 R HA 0.181 4.521 4.340 0.000 0.000 0.250 86 R C 0.526 176.802 176.300 -0.040 0.000 0.909 86 R CA -0.187 55.886 56.100 -0.046 0.000 1.050 86 R CB 0.062 30.337 30.300 -0.042 0.000 1.256 86 R HN 0.211 nan 8.270 nan 0.000 0.550 87 N N 1.139 119.810 118.700 -0.049 0.000 2.434 87 N HA 0.132 4.872 4.740 0.000 0.000 0.272 87 N C 0.546 176.042 175.510 -0.024 0.000 1.040 87 N CA 0.138 53.166 53.050 -0.038 0.000 0.956 87 N CB 1.733 40.194 38.487 -0.044 0.000 1.108 87 N HN 0.082 nan 8.380 nan 0.000 0.481 88 A N 4.269 127.080 122.820 -0.015 0.000 2.070 88 A HA -0.088 4.232 4.320 0.000 0.000 0.220 88 A C 1.868 179.455 177.584 0.004 0.000 1.159 88 A CA 1.113 53.148 52.037 -0.004 0.000 0.656 88 A CB -0.029 18.968 19.000 -0.005 0.000 0.800 88 A HN 0.665 nan 8.150 nan 0.000 0.453 89 K N -0.941 119.459 120.400 0.000 0.000 2.308 89 K HA 0.284 4.604 4.320 0.000 0.000 0.197 89 K C 1.502 178.116 176.600 0.024 0.000 1.049 89 K CA 0.544 56.836 56.287 0.009 0.000 0.991 89 K CB -0.039 32.461 32.500 -0.000 0.000 0.836 89 K HN 0.529 nan 8.250 nan 0.000 0.500 90 L N 0.066 121.300 121.223 0.019 0.000 2.408 90 L HA 0.121 4.461 4.340 0.000 0.000 0.215 90 L C 2.316 179.235 176.870 0.082 0.000 1.081 90 L CA 0.250 55.117 54.840 0.044 0.000 0.840 90 L CB -0.092 41.974 42.059 0.011 0.000 1.002 90 L HN -0.015 nan 8.230 nan 0.000 0.468 91 K N 0.979 121.408 120.400 0.048 0.000 2.032 91 K HA -0.171 4.149 4.320 0.000 0.000 0.209 91 K C -0.648 176.058 176.600 0.177 0.000 1.048 91 K CA 1.792 58.132 56.287 0.089 0.000 0.927 91 K CB -0.654 31.872 32.500 0.044 0.000 0.712 91 K HN 0.135 nan 8.250 nan 0.000 0.441 92 P HA -0.116 nan 4.420 nan 0.000 0.215 92 P C 1.339 178.705 177.300 0.110 0.000 1.157 92 P CA 0.982 64.142 63.100 0.100 0.000 0.859 92 P CB 0.044 31.781 31.700 0.060 0.000 0.786 93 V N -0.572 119.408 119.914 0.112 0.000 2.231 93 V HA -0.322 3.798 4.120 0.000 0.000 0.250 93 V C 2.375 178.570 176.094 0.168 0.000 1.058 93 V CA 2.242 64.612 62.300 0.117 0.000 1.022 93 V CB -1.659 30.229 31.823 0.108 0.000 0.640 93 V HN 0.032 nan 8.190 nan 0.000 0.445 94 Y N 1.574 121.916 120.300 0.070 0.000 2.069 94 Y HA -0.316 4.234 4.550 0.000 0.000 0.278 94 Y C 2.371 178.315 175.900 0.074 0.000 1.175 94 Y CA 2.367 60.515 58.100 0.080 0.000 1.134 94 Y CB -0.477 38.023 38.460 0.067 0.000 0.965 94 Y HN 0.317 nan 8.280 nan 0.000 0.498 95 D N -0.724 119.777 120.400 0.168 0.000 2.264 95 D HA -0.109 4.531 4.640 0.000 0.000 0.208 95 D C 2.122 178.427 176.300 0.009 0.000 0.966 95 D CA 1.388 55.420 54.000 0.053 0.000 0.864 95 D CB -0.353 40.523 40.800 0.127 0.000 0.933 95 D HN 0.492 nan 8.370 nan 0.000 0.499 96 S N -0.741 114.983 115.700 0.040 0.000 2.631 96 S HA 0.115 4.585 4.470 0.000 0.000 0.217 96 S C 0.804 175.445 174.600 0.068 0.000 0.958 96 S CA -0.249 57.979 58.200 0.048 0.000 0.920 96 S CB 0.045 63.279 63.200 0.057 0.000 0.776 96 S HN 0.072 nan 8.310 nan 0.000 0.517 97 L N 2.442 123.676 121.223 0.018 0.000 2.352 97 L HA 0.453 4.793 4.340 0.000 0.000 0.269 97 L C -0.023 176.828 176.870 -0.031 0.000 1.034 97 L CA -1.069 53.793 54.840 0.036 0.000 0.806 97 L CB 1.059 43.140 42.059 0.037 0.000 1.244 97 L HN 0.324 nan 8.230 nan 0.000 0.447 98 D N 1.096 121.486 120.400 -0.017 0.000 2.329 98 D HA 0.108 4.748 4.640 0.000 0.000 0.246 98 D C 0.785 177.033 176.300 -0.085 0.000 1.111 98 D CA -0.225 53.746 54.000 -0.048 0.000 0.941 98 D CB 1.617 42.382 40.800 -0.059 0.000 1.169 98 D HN 0.589 nan 8.370 nan 0.000 0.441 99 A N 1.661 124.443 122.820 -0.064 0.000 1.971 99 A HA -0.203 4.117 4.320 0.000 0.000 0.222 99 A C 2.254 179.806 177.584 -0.052 0.000 1.182 99 A CA 2.010 54.023 52.037 -0.040 0.000 0.649 99 A CB -0.944 18.064 19.000 0.013 0.000 0.818 99 A HN 0.490 nan 8.150 nan 0.000 0.458 100 V N -0.110 119.722 119.914 -0.136 0.000 2.223 100 V HA -0.292 3.828 4.120 0.000 0.000 0.244 100 V C 2.600 178.466 176.094 -0.379 0.000 1.045 100 V CA 2.316 64.405 62.300 -0.352 0.000 1.000 100 V CB -0.847 30.659 31.823 -0.528 0.000 0.635 100 V HN 0.560 nan 8.190 nan 0.000 0.445 101 R N -0.312 120.018 120.500 -0.283 0.000 2.152 101 R HA -0.098 4.242 4.340 0.000 0.000 0.232 101 R C 2.481 178.766 176.300 -0.025 0.000 1.117 101 R CA 1.066 57.059 56.100 -0.180 0.000 0.981 101 R CB -0.367 29.966 30.300 0.054 0.000 0.870 101 R HN 0.518 nan 8.270 nan 0.000 0.451 102 R N 0.532 121.015 120.500 -0.029 0.000 2.081 102 R HA -0.097 4.243 4.340 0.000 0.000 0.235 102 R C 2.370 178.719 176.300 0.083 0.000 1.131 102 R CA 1.345 57.461 56.100 0.027 0.000 0.960 102 R CB -0.468 29.747 30.300 -0.142 0.000 0.856 102 R HN 0.195 nan 8.270 nan 0.000 0.436 103 A N 1.730 124.556 122.820 0.011 0.000 1.859 103 A HA -0.223 4.097 4.320 0.000 0.000 0.217 103 A C 2.468 180.030 177.584 -0.036 0.000 1.198 103 A CA 2.096 54.154 52.037 0.035 0.000 0.629 103 A CB -0.908 18.182 19.000 0.149 0.000 0.830 103 A HN 0.415 nan 8.150 nan 0.000 0.446 104 A N -1.138 121.544 122.820 -0.230 0.000 1.948 104 A HA -0.113 4.207 4.320 0.000 0.000 0.220 104 A C 2.153 179.685 177.584 -0.086 0.000 1.177 104 A CA 2.000 53.806 52.037 -0.384 0.000 0.636 104 A CB -0.563 17.703 19.000 -1.224 0.000 0.815 104 A HN 0.597 nan 8.150 nan 0.000 0.449 105 L N -0.241 121.059 121.223 0.130 0.000 2.023 105 L HA -0.000 4.340 4.340 0.000 0.000 0.205 105 L C 2.296 179.278 176.870 0.186 0.000 1.073 105 L CA 1.620 56.627 54.840 0.278 0.000 0.745 105 L CB -0.565 41.714 42.059 0.366 0.000 0.900 105 L HN 0.440 nan 8.230 nan 0.000 0.435 106 I N 0.137 120.816 120.570 0.181 0.000 2.185 106 I HA -0.359 3.811 4.170 0.000 0.000 0.246 106 I C 2.224 178.435 176.117 0.157 0.000 1.088 106 I CA 1.727 63.121 61.300 0.156 0.000 1.347 106 I CB -0.605 37.478 38.000 0.138 0.000 1.041 106 I HN 0.443 nan 8.210 nan 0.000 0.415 107 N N 0.815 119.584 118.700 0.114 0.000 2.409 107 N HA -0.087 4.653 4.740 0.000 0.000 0.179 107 N C 1.776 177.394 175.510 0.181 0.000 1.032 107 N CA 1.151 54.268 53.050 0.112 0.000 0.898 107 N CB 0.044 38.570 38.487 0.065 0.000 0.971 107 N HN 0.340 nan 8.380 nan 0.000 0.441 108 M N -0.486 119.201 119.600 0.145 0.000 2.388 108 M HA 0.017 4.497 4.480 0.000 0.000 0.265 108 M C 1.534 177.859 176.300 0.041 0.000 1.088 108 M CA 0.501 55.846 55.300 0.075 0.000 1.134 108 M CB 0.460 33.077 32.600 0.028 0.000 1.384 108 M HN -0.080 nan 8.290 nan 0.000 0.447 109 V N -0.599 119.370 119.914 0.091 0.000 2.788 109 V HA -0.189 3.931 4.120 0.000 0.000 0.251 109 V C 1.861 178.009 176.094 0.091 0.000 1.068 109 V CA 1.165 63.496 62.300 0.052 0.000 1.090 109 V CB -0.626 31.231 31.823 0.058 0.000 0.710 109 V HN 0.415 nan 8.190 nan 0.000 0.467 110 F N 0.968 120.931 119.950 0.022 0.000 2.234 110 F HA -0.155 4.372 4.527 0.000 0.000 0.299 110 F C 2.415 178.237 175.800 0.038 0.000 1.087 110 F CA 2.113 60.138 58.000 0.043 0.000 1.340 110 F CB 0.028 39.068 39.000 0.067 0.000 1.031 110 F HN 0.163 nan 8.300 nan 0.000 0.500 111 Q N -0.443 119.511 119.800 0.257 0.000 2.165 111 Q HA -0.062 4.278 4.340 0.000 0.000 0.197 111 Q C 1.741 177.764 176.000 0.039 0.000 0.952 111 Q CA 1.348 57.261 55.803 0.183 0.000 0.848 111 Q CB 0.111 29.002 28.738 0.256 0.000 0.931 111 Q HN 0.483 nan 8.270 nan 0.000 0.470 112 M N -1.049 118.535 119.600 -0.028 0.000 2.740 112 M HA 0.334 4.814 4.480 0.000 0.000 0.253 112 M C 0.576 176.813 176.300 -0.104 0.000 1.341 112 M CA 0.627 55.875 55.300 -0.086 0.000 1.176 112 M CB 1.817 34.314 32.600 -0.172 0.000 1.310 112 M HN 0.260 nan 8.290 nan 0.000 0.531 113 G N 0.337 109.079 108.800 -0.096 0.000 2.408 113 G HA2 -0.133 3.827 3.960 0.000 0.000 0.682 113 G HA3 -0.133 3.827 3.960 0.000 0.000 0.682 113 G C -0.073 174.773 174.900 -0.091 0.000 1.303 113 G CA -0.263 44.781 45.100 -0.093 0.000 0.966 113 G HN 0.226 nan 8.290 nan 0.000 0.560 114 E N -0.854 119.299 120.200 -0.079 0.000 2.068 114 E HA -0.283 4.067 4.350 0.000 0.000 0.207 114 E C 2.669 179.215 176.600 -0.090 0.000 1.032 114 E CA 3.138 59.493 56.400 -0.075 0.000 0.839 114 E CB -0.206 29.455 29.700 -0.066 0.000 0.758 114 E HN 0.775 nan 8.360 nan 0.000 0.457 115 T N -3.026 111.470 114.554 -0.097 0.000 3.035 115 T HA 0.083 4.433 4.350 0.000 0.000 0.259 115 T C 1.915 176.521 174.700 -0.156 0.000 1.078 115 T CA 0.732 62.768 62.100 -0.107 0.000 1.132 115 T CB -0.106 68.709 68.868 -0.088 0.000 0.900 115 T HN 0.202 nan 8.240 nan 0.000 0.480 116 G N 1.472 110.167 108.800 -0.175 0.000 2.418 116 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 116 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 116 G C 1.540 176.191 174.900 -0.415 0.000 1.158 116 G CA 0.967 45.917 45.100 -0.250 0.000 0.771 116 G HN 0.461 nan 8.290 nan 0.000 0.545 117 V N 1.562 121.279 119.914 -0.327 0.000 2.255 117 V HA 0.007 4.127 4.120 0.000 0.000 0.243 117 V C 3.146 179.054 176.094 -0.311 0.000 1.038 117 V CA 1.641 63.728 62.300 -0.356 0.000 1.008 117 V CB -0.955 30.782 31.823 -0.143 0.000 0.645 117 V HN 0.411 nan 8.190 nan 0.000 0.449 118 A N 0.595 123.312 122.820 -0.172 0.000 2.292 118 A HA 0.011 4.331 4.320 0.000 0.000 0.205 118 A C 1.957 179.470 177.584 -0.118 0.000 1.243 118 A CA 1.247 53.224 52.037 -0.101 0.000 0.783 118 A CB -1.001 17.956 19.000 -0.072 0.000 0.760 118 A HN 0.589 nan 8.150 nan 0.000 0.498 119 G N -2.208 106.451 108.800 -0.236 0.000 3.042 119 G HA2 0.226 4.186 3.960 0.000 0.000 0.212 119 G HA3 0.226 4.186 3.960 0.000 0.000 0.212 119 G C 0.525 175.377 174.900 -0.080 0.000 1.166 119 G CA -0.186 44.801 45.100 -0.188 0.000 0.767 119 G HN 0.535 nan 8.290 nan 0.000 0.546 120 F N 1.833 121.769 119.950 -0.023 0.000 2.974 120 F HA 0.126 4.653 4.527 -0.000 0.000 0.292 120 F C 1.975 177.767 175.800 -0.013 0.000 1.209 120 F CA -0.743 57.248 58.000 -0.015 0.000 1.366 120 F CB 0.203 39.188 39.000 -0.026 0.000 1.033 120 F HN -0.009 nan 8.300 nan 0.000 0.516 121 T N -0.392 114.252 114.554 0.150 0.000 2.680 121 T HA -0.292 4.058 4.350 0.000 0.000 0.268 121 T C 1.587 176.325 174.700 0.063 0.000 1.033 121 T CA 1.931 64.078 62.100 0.078 0.000 1.152 121 T CB -0.206 68.691 68.868 0.048 0.000 0.859 121 T HN 0.379 nan 8.240 nan 0.000 0.452 122 N N 0.749 119.490 118.700 0.067 0.000 2.085 122 N HA 0.006 4.746 4.740 0.000 0.000 0.191 122 N C 2.172 177.686 175.510 0.008 0.000 1.058 122 N CA 1.343 54.410 53.050 0.027 0.000 0.849 122 N CB -0.560 37.938 38.487 0.018 0.000 1.038 122 N HN 0.161 nan 8.380 nan 0.000 0.434 123 S N 0.401 116.098 115.700 -0.005 0.000 2.444 123 S HA -0.118 4.352 4.470 0.000 0.000 0.244 123 S C 1.723 176.298 174.600 -0.042 0.000 1.025 123 S CA 0.811 58.982 58.200 -0.047 0.000 0.995 123 S CB -0.374 62.758 63.200 -0.113 0.000 0.781 123 S HN 0.239 nan 8.310 nan 0.000 0.496 124 L N -0.015 121.217 121.223 0.015 0.000 2.446 124 L HA 0.140 4.480 4.340 0.000 0.000 0.219 124 L C 2.515 179.386 176.870 0.000 0.000 1.116 124 L CA 0.501 55.352 54.840 0.018 0.000 0.844 124 L CB -0.099 41.998 42.059 0.065 0.000 0.970 124 L HN 0.208 nan 8.230 nan 0.000 0.457 125 R N -0.164 120.332 120.500 -0.008 0.000 2.146 125 R HA 0.038 4.378 4.340 0.000 0.000 0.206 125 R C 2.257 178.529 176.300 -0.046 0.000 1.049 125 R CA 0.508 56.597 56.100 -0.019 0.000 1.029 125 R CB 0.071 30.363 30.300 -0.014 0.000 0.949 125 R HN 0.177 nan 8.270 nan 0.000 0.471 126 M N 0.672 120.239 119.600 -0.055 0.000 2.132 126 M HA -0.125 4.355 4.480 0.000 0.000 0.263 126 M C 2.064 178.297 176.300 -0.112 0.000 1.065 126 M CA 1.625 56.874 55.300 -0.084 0.000 1.122 126 M CB -0.277 32.284 32.600 -0.065 0.000 1.365 126 M HN 0.124 nan 8.290 nan 0.000 0.411 127 L N -0.126 121.058 121.223 -0.066 0.000 2.127 127 L HA -0.250 4.090 4.340 0.000 0.000 0.211 127 L C 2.688 179.558 176.870 -0.000 0.000 1.089 127 L CA 1.386 56.237 54.840 0.018 0.000 0.757 127 L CB -0.843 41.158 42.059 -0.097 0.000 0.899 127 L HN 0.434 nan 8.230 nan 0.000 0.434 128 Q N 0.480 120.259 119.800 -0.035 0.000 1.993 128 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 128 Q C 1.643 177.580 176.000 -0.104 0.000 0.984 128 Q CA 1.602 57.388 55.803 -0.029 0.000 0.837 128 Q CB 0.023 28.749 28.738 -0.019 0.000 0.902 128 Q HN 0.494 nan 8.270 nan 0.000 0.423 129 Q N 0.539 120.251 119.800 -0.146 0.000 2.283 129 Q HA 0.000 4.340 4.340 0.000 0.000 0.223 129 Q C -0.678 175.095 176.000 -0.378 0.000 0.918 129 Q CA 0.016 55.701 55.803 -0.197 0.000 0.952 129 Q CB 0.388 29.036 28.738 -0.149 0.000 1.030 129 Q HN 0.158 nan 8.270 nan 0.000 0.452 130 K N -0.686 119.361 120.400 -0.588 0.000 2.960 130 K HA -0.242 4.078 4.320 0.000 0.000 0.259 130 K C -0.639 175.213 176.600 -1.248 0.000 1.025 130 K CA 0.890 56.341 56.287 -1.394 0.000 0.756 130 K CB -1.656 30.257 32.500 -0.977 0.000 1.221 130 K HN 0.347 nan 8.250 nan 0.000 0.483 131 R N 0.154 120.275 120.500 -0.631 0.000 4.496 131 R HA 0.125 4.465 4.340 0.000 0.000 0.211 131 R C 1.112 177.330 176.300 -0.136 0.000 1.738 131 R CA -0.138 55.751 56.100 -0.352 0.000 1.528 131 R CB -0.573 29.617 30.300 -0.182 0.000 1.414 131 R HN 0.331 nan 8.270 nan 0.000 0.812 132 W N 0.703 121.985 121.300 -0.029 0.000 2.287 132 W HA -0.386 4.274 4.660 -0.000 0.000 0.341 132 W C 1.395 177.909 176.519 -0.008 0.000 1.361 132 W CA 0.824 58.161 57.345 -0.012 0.000 1.241 132 W CB -0.253 29.215 29.460 0.014 0.000 1.120 132 W HN 0.345 nan 8.180 nan 0.000 0.468 133 D N -0.104 120.435 120.400 0.232 0.000 2.104 133 D HA -0.173 4.467 4.640 0.000 0.000 0.194 133 D C 1.754 178.094 176.300 0.065 0.000 0.994 133 D CA 1.723 55.798 54.000 0.126 0.000 0.830 133 D CB -0.792 40.060 40.800 0.087 0.000 0.959 133 D HN 0.371 nan 8.370 nan 0.000 0.452 134 E N 0.326 120.541 120.200 0.026 0.000 2.333 134 E HA -0.142 4.208 4.350 0.000 0.000 0.200 134 E C 1.830 178.430 176.600 -0.001 0.000 1.010 134 E CA 0.790 57.189 56.400 -0.002 0.000 0.841 134 E CB 0.007 29.690 29.700 -0.027 0.000 0.757 134 E HN 0.219 nan 8.360 nan 0.000 0.508 135 A N 0.821 123.655 122.820 0.023 0.000 2.021 135 A HA 0.163 4.483 4.320 0.000 0.000 0.216 135 A C 2.252 179.847 177.584 0.018 0.000 1.163 135 A CA 0.985 53.024 52.037 0.003 0.000 0.676 135 A CB -0.064 18.935 19.000 -0.002 0.000 0.818 135 A HN 0.265 nan 8.150 nan 0.000 0.453 136 A N -0.221 122.636 122.820 0.061 0.000 1.970 136 A HA 0.120 4.440 4.320 0.000 0.000 0.216 136 A C 2.029 179.624 177.584 0.017 0.000 1.170 136 A CA 1.435 53.521 52.037 0.081 0.000 0.645 136 A CB -0.691 18.372 19.000 0.106 0.000 0.816 136 A HN 0.458 nan 8.150 nan 0.000 0.447 137 V N 0.695 120.604 119.914 -0.007 0.000 2.626 137 V HA -0.171 3.949 4.120 0.000 0.000 0.252 137 V C 1.743 177.801 176.094 -0.060 0.000 1.067 137 V CA 1.772 64.045 62.300 -0.044 0.000 1.081 137 V CB -0.890 30.913 31.823 -0.033 0.000 0.686 137 V HN 0.523 nan 8.190 nan 0.000 0.468 138 N N -0.239 118.430 118.700 -0.052 0.000 2.353 138 N HA 0.191 4.931 4.740 0.000 0.000 0.185 138 N C 1.507 176.933 175.510 -0.141 0.000 1.098 138 N CA 0.568 53.573 53.050 -0.076 0.000 0.872 138 N CB 0.586 39.035 38.487 -0.063 0.000 0.970 138 N HN 0.446 nan 8.380 nan 0.000 0.467 139 L N -0.207 120.950 121.223 -0.109 0.000 2.316 139 L HA 0.230 4.570 4.340 0.000 0.000 0.207 139 L C 2.392 179.302 176.870 0.068 0.000 1.070 139 L CA 0.346 55.115 54.840 -0.118 0.000 0.820 139 L CB -0.320 41.809 42.059 0.116 0.000 0.992 139 L HN -0.056 nan 8.230 nan 0.000 0.466 140 A N 1.614 124.428 122.820 -0.010 0.000 1.865 140 A HA -0.214 4.106 4.320 0.000 0.000 0.217 140 A C 1.729 179.129 177.584 -0.307 0.000 1.191 140 A CA 1.835 53.722 52.037 -0.250 0.000 0.623 140 A CB -0.582 18.131 19.000 -0.478 0.000 0.826 140 A HN 0.443 nan 8.150 nan 0.000 0.444 141 K N 1.546 121.824 120.400 -0.203 0.000 3.319 141 K HA 0.132 4.452 4.320 0.000 0.000 0.296 141 K C 0.212 176.806 176.600 -0.011 0.000 0.916 141 K CA 0.653 56.864 56.287 -0.127 0.000 1.103 141 K CB -0.939 31.506 32.500 -0.093 0.000 1.142 141 K HN 0.406 nan 8.250 nan 0.000 0.416 142 S N -0.292 115.452 115.700 0.074 0.000 2.759 142 S HA 0.387 4.857 4.470 0.000 0.000 0.310 142 S C 0.671 175.409 174.600 0.230 0.000 1.123 142 S CA -1.129 57.187 58.200 0.193 0.000 0.959 142 S CB 1.240 64.635 63.200 0.325 0.000 1.172 142 S HN 0.457 nan 8.310 nan 0.000 0.539 143 R N -1.015 119.639 120.500 0.257 0.000 2.328 143 R HA 0.162 4.502 4.340 0.000 0.000 0.200 143 R C 1.173 177.669 176.300 0.327 0.000 0.983 143 R CA 0.219 56.459 56.100 0.234 0.000 1.062 143 R CB -0.481 29.925 30.300 0.176 0.000 0.956 143 R HN 0.719 nan 8.270 nan 0.000 0.479 144 W N 0.296 121.723 121.300 0.211 0.000 2.580 144 W HA 0.057 4.717 4.660 -0.000 0.000 0.287 144 W C 1.299 177.937 176.519 0.198 0.000 1.175 144 W CA 0.077 57.553 57.345 0.217 0.000 1.409 144 W CB -0.481 29.167 29.460 0.313 0.000 1.101 144 W HN 0.087 nan 8.180 nan 0.000 0.558 145 Y N 1.746 121.985 120.300 -0.101 0.000 2.574 145 Y HA -0.084 4.466 4.550 -0.000 0.000 0.294 145 Y C 1.702 177.502 175.900 -0.166 0.000 1.142 145 Y CA 2.077 59.969 58.100 -0.346 0.000 1.314 145 Y CB -0.419 37.913 38.460 -0.213 0.000 0.991 145 Y HN 0.073 nan 8.280 nan 0.000 0.555 146 N N -1.150 117.635 118.700 0.142 0.000 2.220 146 N HA -0.143 4.597 4.740 0.000 0.000 0.182 146 N C 1.717 177.248 175.510 0.035 0.000 1.023 146 N CA 0.766 53.880 53.050 0.107 0.000 0.856 146 N CB 0.003 38.566 38.487 0.126 0.000 0.997 146 N HN 0.264 nan 8.380 nan 0.000 0.429 147 Q N 0.242 120.074 119.800 0.053 0.000 1.969 147 Q HA -0.032 4.308 4.340 0.000 0.000 0.198 147 Q C 0.833 176.822 176.000 -0.019 0.000 0.978 147 Q CA 1.289 57.119 55.803 0.044 0.000 0.830 147 Q CB -0.560 28.242 28.738 0.106 0.000 0.896 147 Q HN 0.378 nan 8.270 nan 0.000 0.431 148 T N -0.801 113.717 114.554 -0.061 0.000 3.355 148 T HA 0.267 4.617 4.350 0.000 0.000 0.376 148 T C -2.166 172.319 174.700 -0.358 0.000 1.683 148 T CA -1.761 60.254 62.100 -0.142 0.000 1.269 148 T CB 1.111 69.948 68.868 -0.051 0.000 1.158 148 T HN -0.063 nan 8.240 nan 0.000 0.703 149 P HA -0.158 nan 4.420 nan 0.000 0.202 149 P C 1.289 178.231 177.300 -0.597 0.000 1.149 149 P CA 1.087 63.765 63.100 -0.704 0.000 0.931 149 P CB 0.036 31.408 31.700 -0.547 0.000 0.762 150 N N -0.439 118.027 118.700 -0.390 0.000 2.155 150 N HA -0.270 4.470 4.740 0.000 0.000 0.183 150 N C 1.867 177.195 175.510 -0.303 0.000 0.905 150 N CA 1.686 54.555 53.050 -0.301 0.000 0.890 150 N CB -1.265 37.098 38.487 -0.206 0.000 1.046 150 N HN 0.088 nan 8.380 nan 0.000 0.818 151 R N 0.535 120.896 120.500 -0.231 0.000 2.224 151 R HA -0.280 4.060 4.340 0.000 0.000 0.255 151 R C 1.889 178.082 176.300 -0.179 0.000 1.130 151 R CA 2.294 58.310 56.100 -0.140 0.000 0.957 151 R CB -1.094 29.173 30.300 -0.054 0.000 0.907 151 R HN 0.420 nan 8.270 nan 0.000 0.446 152 A N 0.588 123.143 122.820 -0.442 0.000 1.873 152 A HA -0.154 4.166 4.320 0.000 0.000 0.215 152 A C 2.163 179.541 177.584 -0.342 0.000 1.186 152 A CA 1.793 53.429 52.037 -0.670 0.000 0.616 152 A CB -0.360 17.856 19.000 -1.306 0.000 0.823 152 A HN 0.425 nan 8.150 nan 0.000 0.442 153 K N -0.155 120.025 120.400 -0.367 0.000 2.089 153 K HA -0.221 4.099 4.320 0.000 0.000 0.210 153 K C 2.216 178.761 176.600 -0.092 0.000 1.048 153 K CA 1.991 58.187 56.287 -0.153 0.000 0.926 153 K CB -0.239 32.157 32.500 -0.173 0.000 0.714 153 K HN 0.465 nan 8.250 nan 0.000 0.448 154 R N 0.222 120.628 120.500 -0.156 0.000 2.073 154 R HA -0.044 4.296 4.340 0.000 0.000 0.229 154 R C 2.360 178.732 176.300 0.120 0.000 1.120 154 R CA 1.304 57.313 56.100 -0.152 0.000 0.967 154 R CB -0.494 29.444 30.300 -0.604 0.000 0.862 154 R HN 0.030 nan 8.270 nan 0.000 0.436 155 V N 1.808 121.813 119.914 0.151 0.000 2.323 155 V HA -0.183 3.937 4.120 0.000 0.000 0.244 155 V C 2.403 178.529 176.094 0.053 0.000 1.041 155 V CA 1.508 63.899 62.300 0.152 0.000 1.025 155 V CB -0.410 31.610 31.823 0.329 0.000 0.656 155 V HN 0.238 nan 8.190 nan 0.000 0.451 156 I N 0.019 120.715 120.570 0.210 0.000 2.179 156 I HA -0.252 3.918 4.170 0.000 0.000 0.242 156 I C 2.598 178.812 176.117 0.161 0.000 1.088 156 I CA 1.924 63.392 61.300 0.281 0.000 1.357 156 I CB -0.756 37.394 38.000 0.250 0.000 1.051 156 I HN 0.299 nan 8.210 nan 0.000 0.409 157 T N 0.340 114.947 114.554 0.088 0.000 2.803 157 T HA -0.139 4.211 4.350 0.000 0.000 0.269 157 T C 1.673 176.375 174.700 0.004 0.000 1.052 157 T CA 1.847 63.976 62.100 0.049 0.000 1.136 157 T CB -0.215 68.667 68.868 0.024 0.000 0.864 157 T HN 0.392 nan 8.240 nan 0.000 0.467 158 T N 0.783 115.318 114.554 -0.030 0.000 3.118 158 T HA 0.103 4.453 4.350 0.000 0.000 0.260 158 T C 1.084 175.587 174.700 -0.328 0.000 1.139 158 T CA 0.425 62.394 62.100 -0.218 0.000 1.085 158 T CB -0.165 68.527 68.868 -0.293 0.000 0.934 158 T HN 0.264 nan 8.240 nan 0.000 0.518 159 F N 0.939 120.811 119.950 -0.130 0.000 2.343 159 F HA 0.363 4.890 4.527 0.000 0.000 0.286 159 F C 2.372 178.027 175.800 -0.241 0.000 1.057 159 F CA -0.415 57.467 58.000 -0.198 0.000 1.365 159 F CB -0.380 38.603 39.000 -0.029 0.000 1.114 159 F HN -0.101 nan 8.300 nan 0.000 0.545 160 R N 0.215 120.784 120.500 0.115 0.000 2.154 160 R HA -0.188 4.152 4.340 0.000 0.000 0.248 160 R C 1.673 177.946 176.300 -0.044 0.000 1.155 160 R CA 2.125 58.273 56.100 0.080 0.000 0.979 160 R CB -0.497 29.855 30.300 0.088 0.000 0.869 160 R HN 0.443 nan 8.270 nan 0.000 0.452 161 T N -4.815 109.657 114.554 -0.137 0.000 3.016 161 T HA 0.161 4.511 4.350 0.000 0.000 0.271 161 T C 0.880 175.418 174.700 -0.270 0.000 0.968 161 T CA 0.785 62.789 62.100 -0.160 0.000 0.891 161 T CB 0.576 69.399 68.868 -0.075 0.000 1.149 161 T HN 0.337 nan 8.240 nan 0.000 0.524 162 G N 2.053 110.624 108.800 -0.381 0.000 2.305 162 G HA2 -0.193 3.767 3.960 0.000 0.000 0.287 162 G HA3 -0.193 3.767 3.960 0.000 0.000 0.287 162 G C 0.196 174.873 174.900 -0.371 0.000 1.036 162 G CA 0.923 45.769 45.100 -0.424 0.000 0.887 162 G HN 1.314 nan 8.290 nan 0.000 0.505 163 T N -5.028 109.304 114.554 -0.370 0.000 2.716 163 T HA 0.621 4.971 4.350 0.000 0.000 0.286 163 T C 0.139 174.611 174.700 -0.381 0.000 1.052 163 T CA -0.538 61.368 62.100 -0.323 0.000 1.024 163 T CB 1.214 70.016 68.868 -0.110 0.000 1.349 163 T HN 0.300 nan 8.240 nan 0.000 0.525 164 W N 0.324 121.613 121.300 -0.018 0.000 2.966 164 W HA 0.305 4.965 4.660 0.000 0.000 0.406 164 W C 0.811 177.387 176.519 0.095 0.000 1.027 164 W CA -0.561 56.792 57.345 0.014 0.000 1.930 164 W CB 0.278 29.715 29.460 -0.038 0.000 1.144 164 W HN 0.687 nan 8.180 nan 0.000 0.626 165 D N 0.959 121.492 120.400 0.221 0.000 2.133 165 D HA -0.222 4.418 4.640 0.000 0.000 0.195 165 D C 2.186 178.584 176.300 0.164 0.000 0.997 165 D CA 1.812 55.904 54.000 0.154 0.000 0.840 165 D CB -0.483 40.363 40.800 0.077 0.000 0.947 165 D HN 0.234 nan 8.370 nan 0.000 0.452 166 A N -0.529 122.410 122.820 0.198 0.000 2.067 166 A HA -0.122 4.198 4.320 0.000 0.000 0.219 166 A C 1.576 179.148 177.584 -0.019 0.000 1.158 166 A CA 0.930 53.005 52.037 0.064 0.000 0.661 166 A CB -0.365 18.646 19.000 0.019 0.000 0.801 166 A HN 0.213 nan 8.150 nan 0.000 0.452 167 Y N -0.418 119.944 120.300 0.104 0.000 2.259 167 Y HA 0.194 4.744 4.550 -0.000 0.000 0.285 167 Y C 1.198 177.131 175.900 0.055 0.000 1.130 167 Y CA 0.155 58.309 58.100 0.091 0.000 1.144 167 Y CB -0.755 37.801 38.460 0.160 0.000 1.093 167 Y HN 0.036 nan 8.280 nan 0.000 0.507 168 K N 0.000 120.551 120.400 0.252 0.000 2.780 168 K HA 0.000 4.320 4.320 0.000 0.000 0.191 168 K CA 0.000 56.360 56.287 0.122 0.000 0.838 168 K CB 0.000 32.569 32.500 0.115 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543