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 1xxf_1_C DATA FIRST_RESID 5 DATA SEQUENCE QPLEKIAPYP QAEKGMKRQV IQLTPQEDES TLKVELLIGQ TLEVDcNLHR DATA SEQUENCE LGGKLENKTL EGWGYDYYVF DKVSSPDFTR VVcPDGKKEK KFVTAYLGDA DATA SEQUENCE GMLRYNSKLP IVVYTPDNVD VKYRVWKAEE KIDNAVVR 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 5 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 5 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 6 P HA 0.019 nan 4.420 nan 0.000 0.269 6 P C 0.388 177.689 177.300 0.002 0.000 1.217 6 P CA -0.402 62.696 63.100 -0.002 0.000 0.783 6 P CB 0.808 32.510 31.700 0.003 0.000 0.898 7 L N 1.848 123.069 121.223 -0.004 0.000 2.109 7 L HA -0.099 4.245 4.340 0.006 0.000 0.207 7 L C 1.872 178.790 176.870 0.079 0.000 1.086 7 L CA 1.720 56.566 54.840 0.011 0.000 0.760 7 L CB -0.989 41.041 42.059 -0.048 0.000 0.910 7 L HN 0.332 nan 8.230 nan 0.000 0.437 8 E N -0.271 119.962 120.200 0.055 0.000 2.501 8 E HA -0.172 4.182 4.350 0.006 0.000 0.203 8 E C 1.682 178.281 176.600 -0.002 0.000 1.072 8 E CA 0.467 56.885 56.400 0.031 0.000 0.885 8 E CB -0.106 29.601 29.700 0.011 0.000 0.813 8 E HN 0.350 nan 8.360 nan 0.000 0.556 9 K N -0.030 120.381 120.400 0.019 0.000 2.186 9 K HA 0.057 4.380 4.320 0.006 0.000 0.202 9 K C 1.792 178.405 176.600 0.022 0.000 1.052 9 K CA 0.561 56.860 56.287 0.020 0.000 0.965 9 K CB 0.085 32.602 32.500 0.028 0.000 0.746 9 K HN 0.234 nan 8.250 nan 0.000 0.457 10 I N 0.649 121.243 120.570 0.040 0.000 2.439 10 I HA -0.077 4.096 4.170 0.006 0.000 0.251 10 I C 0.938 176.999 176.117 -0.094 0.000 1.139 10 I CA 0.476 61.817 61.300 0.067 0.000 1.438 10 I CB -0.411 37.682 38.000 0.154 0.000 1.085 10 I HN -0.071 nan 8.210 nan 0.000 0.427 11 A N 0.565 123.195 122.820 -0.318 0.000 2.549 11 A HA 0.439 4.763 4.320 0.006 0.000 0.291 11 A C -2.520 174.616 177.584 -0.747 0.000 1.034 11 A CA -0.622 50.820 52.037 -0.992 0.000 0.655 11 A CB 0.308 18.413 19.000 -1.491 0.000 1.299 11 A HN -0.102 nan 8.150 nan 0.000 0.427 12 P HA 0.174 nan 4.420 nan 0.000 0.232 12 P C -0.834 176.227 177.300 -0.399 0.000 1.738 12 P CA 0.354 63.207 63.100 -0.410 0.000 0.948 12 P CB -0.981 30.565 31.700 -0.257 0.000 1.943 13 Y N 3.191 123.344 120.300 -0.246 0.000 2.632 13 Y HA 0.054 4.607 4.550 0.005 0.000 0.329 13 Y C -0.780 175.041 175.900 -0.131 0.000 1.174 13 Y CA -1.838 56.136 58.100 -0.209 0.000 1.469 13 Y CB -0.699 37.687 38.460 -0.124 0.000 1.242 13 Y HN 0.298 nan 8.280 nan 0.000 0.540 14 P HA -0.095 nan 4.420 nan 0.000 0.270 14 P C -0.759 176.609 177.300 0.115 0.000 1.221 14 P CA -0.014 63.055 63.100 -0.053 0.000 0.788 14 P CB 0.811 32.374 31.700 -0.228 0.000 0.904 15 Q N -0.199 119.650 119.800 0.081 0.000 2.230 15 Q HA 0.456 4.800 4.340 0.006 0.000 0.248 15 Q C 0.003 176.117 176.000 0.190 0.000 0.915 15 Q CA -0.579 55.306 55.803 0.136 0.000 0.900 15 Q CB 1.287 30.065 28.738 0.067 0.000 1.229 15 Q HN 0.541 nan 8.270 nan 0.000 0.439 16 A N 2.843 125.814 122.820 0.252 0.000 2.492 16 A HA 0.119 4.442 4.320 0.006 0.000 0.254 16 A C 0.278 177.945 177.584 0.137 0.000 1.091 16 A CA -0.125 52.076 52.037 0.274 0.000 0.768 16 A CB -0.004 19.124 19.000 0.214 0.000 1.028 16 A HN 0.659 nan 8.150 nan 0.000 0.498 17 E N 1.534 121.799 120.200 0.109 0.000 2.435 17 E HA 0.046 4.400 4.350 0.006 0.000 0.256 17 E C -0.137 176.500 176.600 0.061 0.000 1.245 17 E CA -0.114 56.324 56.400 0.063 0.000 0.989 17 E CB 0.417 30.143 29.700 0.043 0.000 0.983 17 E HN 0.591 nan 8.360 nan 0.000 0.480 18 K N -0.046 120.379 120.400 0.043 0.000 2.484 18 K HA 0.036 4.360 4.320 0.006 0.000 0.280 18 K C 0.684 177.309 176.600 0.042 0.000 1.013 18 K CA 1.037 57.347 56.287 0.038 0.000 1.029 18 K CB 0.246 32.763 32.500 0.028 0.000 0.902 18 K HN 0.770 nan 8.250 nan 0.000 0.481 19 G N 2.456 111.282 108.800 0.044 0.000 2.176 19 G HA2 -0.281 3.683 3.960 0.006 0.000 0.253 19 G HA3 -0.281 3.683 3.960 0.006 0.000 0.253 19 G C 0.015 174.952 174.900 0.062 0.000 0.979 19 G CA 0.144 45.272 45.100 0.046 0.000 0.641 19 G HN 0.502 nan 8.290 nan 0.000 0.530 20 M N -0.463 119.182 119.600 0.075 0.000 2.761 20 M HA 0.637 5.120 4.480 0.006 0.000 0.305 20 M C -0.088 176.272 176.300 0.099 0.000 1.235 20 M CA -0.861 54.501 55.300 0.103 0.000 0.850 20 M CB 2.299 34.980 32.600 0.137 0.000 1.744 20 M HN 0.253 nan 8.290 nan 0.000 0.480 21 K N 0.535 120.998 120.400 0.104 0.000 2.480 21 K HA 0.687 5.010 4.320 0.006 0.000 0.258 21 K C -1.382 175.221 176.600 0.005 0.000 0.990 21 K CA -1.107 55.214 56.287 0.056 0.000 0.857 21 K CB 2.567 35.090 32.500 0.037 0.000 1.384 21 K HN 0.605 nan 8.250 nan 0.000 0.446 22 R N 1.571 122.013 120.500 -0.096 0.000 2.343 22 R HA 0.179 4.522 4.340 0.006 0.000 0.320 22 R C -1.146 175.001 176.300 -0.254 0.000 0.956 22 R CA -0.415 55.487 56.100 -0.330 0.000 0.836 22 R CB 1.426 31.487 30.300 -0.398 0.000 1.151 22 R HN 0.631 nan 8.270 nan 0.000 0.450 23 Q N 2.253 121.895 119.800 -0.263 0.000 2.307 23 Q HA 0.408 4.751 4.340 0.006 0.000 0.262 23 Q C -1.203 174.665 176.000 -0.220 0.000 0.961 23 Q CA -0.512 55.187 55.803 -0.174 0.000 0.882 23 Q CB 2.550 31.233 28.738 -0.093 0.000 1.264 23 Q HN 0.351 nan 8.270 nan 0.000 0.446 24 V N 4.379 124.176 119.914 -0.195 0.000 2.581 24 V HA 0.518 4.642 4.120 0.006 0.000 0.303 24 V C -0.537 175.436 176.094 -0.201 0.000 1.041 24 V CA -0.627 61.539 62.300 -0.222 0.000 0.907 24 V CB 1.772 33.462 31.823 -0.222 0.000 0.994 24 V HN 0.701 nan 8.190 nan 0.000 0.442 25 I N 4.177 124.595 120.570 -0.252 0.000 2.448 25 I HA 0.352 4.526 4.170 0.006 0.000 0.281 25 I C -0.535 175.401 176.117 -0.302 0.000 1.027 25 I CA -0.373 60.724 61.300 -0.338 0.000 1.111 25 I CB 1.600 39.264 38.000 -0.561 0.000 1.236 25 I HN 0.470 nan 8.210 nan 0.000 0.452 26 Q N 7.142 126.810 119.800 -0.220 0.000 2.400 26 Q HA 0.483 4.826 4.340 0.006 0.000 0.255 26 Q C -0.648 175.263 176.000 -0.148 0.000 1.008 26 Q CA -0.621 55.080 55.803 -0.171 0.000 0.841 26 Q CB 2.143 30.817 28.738 -0.106 0.000 1.220 26 Q HN 0.594 nan 8.270 nan 0.000 0.474 27 L N 1.609 122.705 121.223 -0.211 0.000 2.436 27 L HA 0.266 4.609 4.340 0.006 0.000 0.265 27 L C 1.227 178.083 176.870 -0.023 0.000 1.168 27 L CA -0.420 54.327 54.840 -0.155 0.000 0.815 27 L CB 0.252 42.006 42.059 -0.509 0.000 1.109 27 L HN 0.501 nan 8.230 nan 0.000 0.462 28 T N -0.248 114.375 114.554 0.116 0.000 2.913 28 T HA 0.355 4.708 4.350 0.006 0.000 0.297 28 T C -2.441 172.376 174.700 0.196 0.000 1.029 28 T CA -1.516 60.658 62.100 0.125 0.000 1.104 28 T CB 1.019 69.961 68.868 0.123 0.000 0.964 28 T HN 0.281 nan 8.240 nan 0.000 0.532 29 P HA 0.317 nan 4.420 nan 0.000 0.275 29 P C -0.536 176.842 177.300 0.130 0.000 1.227 29 P CA -0.404 62.783 63.100 0.146 0.000 0.781 29 P CB 0.615 32.363 31.700 0.080 0.000 0.906 30 Q N 1.310 121.189 119.800 0.130 0.000 2.451 30 Q HA 0.178 4.521 4.340 0.006 0.000 0.281 30 Q C 0.787 176.804 176.000 0.027 0.000 1.099 30 Q CA -0.692 55.133 55.803 0.037 0.000 0.806 30 Q CB 1.629 30.322 28.738 -0.074 0.000 1.419 30 Q HN 0.343 nan 8.270 nan 0.000 0.427 31 E N 1.227 121.429 120.200 0.003 0.000 2.023 31 E HA -0.196 4.158 4.350 0.006 0.000 0.196 31 E C -0.216 176.389 176.600 0.009 0.000 1.003 31 E CA 1.760 58.164 56.400 0.007 0.000 0.809 31 E CB 0.176 29.875 29.700 -0.002 0.000 0.755 31 E HN 0.477 nan 8.360 nan 0.000 0.449 32 D N -0.406 119.988 120.400 -0.009 0.000 2.434 32 D HA 0.112 4.755 4.640 0.006 0.000 0.275 32 D C -0.358 175.932 176.300 -0.018 0.000 1.172 32 D CA -0.082 53.916 54.000 -0.004 0.000 0.916 32 D CB 0.260 41.055 40.800 -0.008 0.000 1.041 32 D HN 0.175 nan 8.370 nan 0.000 0.501 33 E N 0.195 120.408 120.200 0.022 0.000 2.409 33 E HA -0.121 4.232 4.350 0.006 0.000 0.198 33 E C 1.644 178.286 176.600 0.070 0.000 1.024 33 E CA 0.472 56.903 56.400 0.050 0.000 0.861 33 E CB 0.213 30.066 29.700 0.254 0.000 0.788 33 E HN 0.410 nan 8.360 nan 0.000 0.521 34 S N 0.630 116.360 115.700 0.050 0.000 2.453 34 S HA -0.089 4.385 4.470 0.006 0.000 0.231 34 S C 1.951 176.574 174.600 0.038 0.000 1.005 34 S CA 1.169 59.400 58.200 0.052 0.000 0.949 34 S CB -0.376 62.848 63.200 0.040 0.000 0.774 34 S HN 0.246 nan 8.310 nan 0.000 0.510 35 T N 0.014 114.576 114.554 0.013 0.000 3.206 35 T HA 0.535 4.889 4.350 0.006 0.000 0.253 35 T C 0.100 174.802 174.700 0.004 0.000 1.042 35 T CA -0.519 61.587 62.100 0.010 0.000 0.931 35 T CB -0.511 68.355 68.868 -0.003 0.000 1.029 35 T HN 0.329 nan 8.240 nan 0.000 0.564 36 L N -0.044 121.180 121.223 0.002 0.000 2.371 36 L HA 0.729 5.072 4.340 0.006 0.000 0.262 36 L C -0.404 176.556 176.870 0.150 0.000 1.006 36 L CA -1.183 53.656 54.840 -0.003 0.000 0.818 36 L CB 2.588 44.447 42.059 -0.333 0.000 1.354 36 L HN -0.060 nan 8.230 nan 0.000 0.415 37 K N 0.430 120.968 120.400 0.230 0.000 2.509 37 K HA 0.748 5.072 4.320 0.006 0.000 0.266 37 K C -1.725 175.078 176.600 0.338 0.000 0.987 37 K CA -0.701 55.731 56.287 0.241 0.000 0.868 37 K CB 3.028 35.595 32.500 0.112 0.000 1.421 37 K HN 0.189 nan 8.250 nan 0.000 0.444 38 V N 1.275 121.335 119.914 0.243 0.000 2.540 38 V HA 0.301 4.424 4.120 0.006 0.000 0.302 38 V C -0.717 175.476 176.094 0.165 0.000 1.035 38 V CA -0.725 61.732 62.300 0.262 0.000 0.873 38 V CB 1.548 33.457 31.823 0.143 0.000 0.992 38 V HN 0.727 nan 8.190 nan 0.000 0.428 39 E N 4.642 125.006 120.200 0.273 0.000 2.134 39 E HA 0.466 4.820 4.350 0.006 0.000 0.278 39 E C -1.146 175.543 176.600 0.147 0.000 0.959 39 E CA -0.605 55.899 56.400 0.174 0.000 0.783 39 E CB 1.133 31.054 29.700 0.369 0.000 1.095 39 E HN 0.624 nan 8.360 nan 0.000 0.399 40 L N 6.067 127.306 121.223 0.026 0.000 2.313 40 L HA 0.252 4.595 4.340 0.006 0.000 0.282 40 L C -0.339 176.547 176.870 0.027 0.000 1.092 40 L CA -0.394 54.448 54.840 0.003 0.000 0.831 40 L CB 0.469 42.451 42.059 -0.128 0.000 1.159 40 L HN 0.506 nan 8.230 nan 0.000 0.442 41 L N 6.145 127.421 121.223 0.087 0.000 2.301 41 L HA 0.518 4.862 4.340 0.006 0.000 0.278 41 L C -0.257 176.690 176.870 0.127 0.000 1.022 41 L CA -0.197 54.719 54.840 0.127 0.000 0.854 41 L CB 0.912 43.101 42.059 0.217 0.000 1.226 41 L HN 0.504 nan 8.230 nan 0.000 0.429 42 I N 2.182 122.709 120.570 -0.072 0.000 2.460 42 I HA 0.856 5.030 4.170 0.006 0.000 0.298 42 I C 0.696 176.607 176.117 -0.343 0.000 0.989 42 I CA -0.389 60.767 61.300 -0.239 0.000 1.173 42 I CB 1.873 39.477 38.000 -0.660 0.000 1.338 42 I HN 0.737 nan 8.210 nan 0.000 0.456 43 G N 4.959 113.569 108.800 -0.317 0.000 2.441 43 G HA2 0.275 4.239 3.960 0.006 0.000 0.222 43 G HA3 0.275 4.239 3.960 0.006 0.000 0.222 43 G C -2.099 172.578 174.900 -0.373 0.000 1.254 43 G CA -0.646 44.194 45.100 -0.433 0.000 0.959 43 G HN 0.629 nan 8.290 nan 0.000 0.474 44 Q N -0.954 118.550 119.800 -0.494 0.000 2.391 44 Q HA 0.639 4.982 4.340 0.006 0.000 0.279 44 Q C -1.377 174.580 176.000 -0.072 0.000 1.028 44 Q CA -0.935 54.793 55.803 -0.126 0.000 0.836 44 Q CB 1.825 30.560 28.738 -0.004 0.000 1.414 44 Q HN 0.393 nan 8.270 nan 0.000 0.397 45 T N 2.524 117.207 114.554 0.214 0.000 2.779 45 T HA 0.446 4.799 4.350 0.006 0.000 0.296 45 T C -0.707 174.037 174.700 0.073 0.000 0.938 45 T CA 0.088 62.316 62.100 0.214 0.000 1.119 45 T CB -0.116 68.881 68.868 0.215 0.000 0.891 45 T HN 0.275 nan 8.240 nan 0.000 0.526 46 L N 3.027 124.265 121.223 0.024 0.000 2.415 46 L HA 0.408 4.751 4.340 0.006 0.000 0.256 46 L C 0.016 176.854 176.870 -0.055 0.000 1.010 46 L CA -0.589 54.238 54.840 -0.021 0.000 0.826 46 L CB 2.136 44.167 42.059 -0.046 0.000 1.405 46 L HN 0.524 nan 8.230 nan 0.000 0.410 47 E N 1.276 121.434 120.200 -0.070 0.000 2.044 47 E HA 0.466 4.819 4.350 0.006 0.000 0.282 47 E C -0.677 175.818 176.600 -0.175 0.000 1.031 47 E CA -0.333 56.012 56.400 -0.091 0.000 0.824 47 E CB 1.304 30.966 29.700 -0.062 0.000 1.076 47 E HN 0.418 nan 8.360 nan 0.000 0.395 48 V N 0.310 120.081 119.914 -0.238 0.000 3.103 48 V HA 0.481 4.604 4.120 0.006 0.000 0.318 48 V C -0.041 175.916 176.094 -0.229 0.000 1.114 48 V CA -0.916 61.114 62.300 -0.450 0.000 1.020 48 V CB 1.902 33.231 31.823 -0.822 0.000 1.085 48 V HN 0.550 nan 8.190 nan 0.000 0.446 49 D N 0.503 120.820 120.400 -0.138 0.000 2.475 49 D HA 0.134 4.777 4.640 0.006 0.000 0.286 49 D C 1.444 177.785 176.300 0.068 0.000 1.205 49 D CA 0.356 54.355 54.000 -0.002 0.000 1.092 49 D CB 0.087 40.895 40.800 0.015 0.000 1.147 49 D HN 0.954 nan 8.370 nan 0.000 0.575 50 c N -1.394 117.244 118.600 0.064 0.000 2.446 50 c HA 0.119 4.692 4.570 0.006 0.000 0.279 50 c C 0.845 174.995 174.090 0.099 0.000 1.366 50 c CA -0.455 55.913 56.329 0.065 0.000 1.763 50 c CB -1.921 40.611 42.510 0.038 0.000 1.929 50 c HN 0.405 nan 8.230 nan 0.000 0.509 51 N N 0.960 119.735 118.700 0.125 0.000 2.344 51 N HA 0.317 5.061 4.740 0.006 0.000 0.236 51 N C -0.757 174.833 175.510 0.133 0.000 1.279 51 N CA -0.142 52.954 53.050 0.077 0.000 0.882 51 N CB 0.337 38.819 38.487 -0.008 0.000 1.110 51 N HN 0.430 nan 8.380 nan 0.000 0.436 52 L N 2.684 123.932 121.223 0.041 0.000 2.278 52 L HA 0.201 4.544 4.340 0.006 0.000 0.287 52 L C 0.099 176.978 176.870 0.014 0.000 1.072 52 L CA -0.193 54.691 54.840 0.074 0.000 0.819 52 L CB 0.114 42.190 42.059 0.029 0.000 1.176 52 L HN 0.433 nan 8.230 nan 0.000 0.435 53 H N 3.458 122.585 119.070 0.095 0.000 2.458 53 H HA 0.536 5.095 4.556 0.005 0.000 0.330 53 H C -0.597 174.772 175.328 0.068 0.000 1.111 53 H CA -0.839 55.285 56.048 0.126 0.000 1.245 53 H CB 2.255 32.091 29.762 0.123 0.000 1.456 53 H HN 0.403 nan 8.280 nan 0.000 0.488 54 R N 1.774 122.362 120.500 0.146 0.000 2.673 54 R HA 0.286 4.629 4.340 0.006 0.000 0.281 54 R C -1.497 174.857 176.300 0.090 0.000 0.991 54 R CA -0.826 55.327 56.100 0.088 0.000 0.896 54 R CB 1.291 31.620 30.300 0.047 0.000 1.201 54 R HN 0.363 nan 8.270 nan 0.000 0.457 55 L N 1.728 122.999 121.223 0.079 0.000 2.375 55 L HA 0.623 4.966 4.340 0.006 0.000 0.271 55 L C 0.291 177.242 176.870 0.136 0.000 1.107 55 L CA 0.317 55.216 54.840 0.099 0.000 0.806 55 L CB 1.692 43.800 42.059 0.081 0.000 1.146 55 L HN 0.788 nan 8.230 nan 0.000 0.447 56 G N 1.386 110.263 108.800 0.128 0.000 2.338 56 G HA2 0.617 4.581 3.960 0.006 0.000 0.298 56 G HA3 0.617 4.581 3.960 0.006 0.000 0.298 56 G C -0.461 174.529 174.900 0.151 0.000 1.140 56 G CA 0.177 45.345 45.100 0.114 0.000 0.860 56 G HN 0.989 nan 8.290 nan 0.000 0.470 57 G N 0.839 109.739 108.800 0.166 0.000 2.361 57 G HA2 0.552 4.515 3.960 0.006 0.000 0.299 57 G HA3 0.552 4.515 3.960 0.006 0.000 0.299 57 G C -1.282 173.761 174.900 0.237 0.000 1.544 57 G CA -0.922 44.218 45.100 0.066 0.000 0.860 57 G HN 0.927 nan 8.290 nan 0.000 0.610 58 K N -0.015 120.430 120.400 0.075 0.000 2.468 58 K HA 0.761 5.084 4.320 0.006 0.000 0.252 58 K C -1.370 175.361 176.600 0.219 0.000 0.932 58 K CA -1.043 55.335 56.287 0.152 0.000 0.794 58 K CB 2.853 35.381 32.500 0.046 0.000 1.241 58 K HN 0.409 nan 8.250 nan 0.000 0.428 59 L N 2.369 123.742 121.223 0.251 0.000 2.305 59 L HA 0.271 4.615 4.340 0.006 0.000 0.281 59 L C -0.786 176.184 176.870 0.167 0.000 1.085 59 L CA 0.324 55.320 54.840 0.259 0.000 0.813 59 L CB 0.764 42.941 42.059 0.197 0.000 1.157 59 L HN 0.712 nan 8.230 nan 0.000 0.436 60 E N 3.286 123.575 120.200 0.149 0.000 2.191 60 E HA 0.233 4.587 4.350 0.006 0.000 0.263 60 E C -1.006 175.573 176.600 -0.034 0.000 0.881 60 E CA -0.639 55.789 56.400 0.047 0.000 0.757 60 E CB 1.326 31.023 29.700 -0.005 0.000 1.147 60 E HN 0.479 nan 8.360 nan 0.000 0.414 61 N N 3.281 121.921 118.700 -0.100 0.000 2.401 61 N HA 0.060 4.803 4.740 0.006 0.000 0.255 61 N C -1.146 174.146 175.510 -0.365 0.000 1.110 61 N CA 0.082 52.925 53.050 -0.345 0.000 0.949 61 N CB 0.447 38.788 38.487 -0.242 0.000 1.110 61 N HN 0.272 nan 8.380 nan 0.000 0.490 62 K N 1.770 121.821 120.400 -0.582 0.000 2.328 62 K HA 0.489 4.812 4.320 0.006 0.000 0.246 62 K C -0.822 175.504 176.600 -0.457 0.000 0.955 62 K CA -0.884 55.069 56.287 -0.556 0.000 0.817 62 K CB 1.856 33.886 32.500 -0.783 0.000 1.208 62 K HN 0.401 nan 8.250 nan 0.000 0.432 63 T N 1.328 115.801 114.554 -0.135 0.000 2.888 63 T HA 0.283 4.636 4.350 0.006 0.000 0.284 63 T C -0.866 173.982 174.700 0.246 0.000 1.017 63 T CA -0.775 61.372 62.100 0.078 0.000 1.022 63 T CB 1.092 69.992 68.868 0.053 0.000 1.013 63 T HN 0.184 nan 8.240 nan 0.000 0.465 64 L N 3.831 125.228 121.223 0.290 0.000 2.325 64 L HA 0.245 4.588 4.340 0.006 0.000 0.284 64 L C 0.733 177.712 176.870 0.181 0.000 1.089 64 L CA -0.552 54.407 54.840 0.198 0.000 0.836 64 L CB -0.271 41.790 42.059 0.004 0.000 1.184 64 L HN 0.746 nan 8.230 nan 0.000 0.444 65 E N 4.284 124.567 120.200 0.138 0.000 2.529 65 E HA 0.263 4.616 4.350 0.006 0.000 0.259 65 E C 0.962 177.621 176.600 0.099 0.000 0.966 65 E CA 0.442 56.900 56.400 0.096 0.000 0.937 65 E CB 0.120 29.855 29.700 0.059 0.000 0.923 65 E HN 0.918 nan 8.360 nan 0.000 0.468 66 G N 2.943 111.747 108.800 0.008 0.000 2.162 66 G HA2 -0.289 3.674 3.960 0.006 0.000 0.260 66 G HA3 -0.289 3.674 3.960 0.006 0.000 0.260 66 G C 0.107 174.816 174.900 -0.319 0.000 0.976 66 G CA 0.401 45.422 45.100 -0.130 0.000 0.655 66 G HN 0.717 nan 8.290 nan 0.000 0.533 67 W N -1.468 119.726 121.300 -0.177 0.000 3.638 67 W HA 0.413 5.076 4.660 0.006 0.000 0.226 67 W C 2.083 178.436 176.519 -0.278 0.000 1.065 67 W CA 1.302 58.447 57.345 -0.332 0.000 1.751 67 W CB 0.238 29.421 29.460 -0.462 0.000 0.873 67 W HN 1.037 nan 8.180 nan 0.000 0.786 68 G N -0.990 107.892 108.800 0.136 0.000 2.258 68 G HA2 -0.282 3.681 3.960 0.006 0.000 0.233 68 G HA3 -0.282 3.681 3.960 0.006 0.000 0.233 68 G C -0.037 175.067 174.900 0.340 0.000 1.006 68 G CA 0.094 45.303 45.100 0.181 0.000 0.620 68 G HN 0.025 nan 8.290 nan 0.000 0.511 69 Y N 2.381 122.798 120.300 0.195 0.000 2.497 69 Y HA 0.473 5.026 4.550 0.005 0.000 0.334 69 Y C 0.697 176.705 175.900 0.180 0.000 1.199 69 Y CA -1.029 57.170 58.100 0.165 0.000 1.425 69 Y CB 0.334 38.858 38.460 0.107 0.000 1.291 69 Y HN 0.102 nan 8.280 nan 0.000 0.562 70 D N 1.681 122.263 120.400 0.303 0.000 2.217 70 D HA 0.360 5.004 4.640 0.006 0.000 0.248 70 D C -1.017 175.443 176.300 0.266 0.000 1.008 70 D CA -0.080 54.005 54.000 0.142 0.000 0.914 70 D CB 1.436 42.191 40.800 -0.076 0.000 1.182 70 D HN 0.509 nan 8.370 nan 0.000 0.451 71 Y N -0.914 119.349 120.300 -0.061 0.000 2.348 71 Y HA 0.448 5.001 4.550 0.005 0.000 0.321 71 Y C -1.765 174.113 175.900 -0.037 0.000 1.163 71 Y CA -1.274 56.877 58.100 0.085 0.000 1.070 71 Y CB -0.100 38.567 38.460 0.344 0.000 1.250 71 Y HN 0.158 nan 8.280 nan 0.000 0.425 72 Y N 2.740 123.121 120.300 0.136 0.000 2.316 72 Y HA 0.642 5.195 4.550 0.005 0.000 0.324 72 Y C -0.256 175.770 175.900 0.211 0.000 1.267 72 Y CA -1.355 56.785 58.100 0.066 0.000 1.311 72 Y CB 1.413 39.912 38.460 0.064 0.000 1.267 72 Y HN 0.545 nan 8.280 nan 0.000 0.516 73 V N 3.421 123.507 119.914 0.286 0.000 2.524 73 V HA 0.184 4.308 4.120 0.006 0.000 0.297 73 V C -1.289 174.973 176.094 0.280 0.000 1.035 73 V CA -0.914 61.566 62.300 0.300 0.000 0.867 73 V CB 1.320 33.241 31.823 0.163 0.000 1.004 73 V HN 0.560 nan 8.190 nan 0.000 0.426 74 F N 7.203 127.243 119.950 0.149 0.000 2.390 74 F HA 0.640 5.171 4.527 0.006 0.000 0.361 74 F C 0.130 175.980 175.800 0.083 0.000 1.124 74 F CA -0.645 57.413 58.000 0.097 0.000 1.149 74 F CB 0.438 39.489 39.000 0.085 0.000 1.160 74 F HN 0.696 nan 8.300 nan 0.000 0.501 75 D N 4.315 124.457 120.400 -0.429 0.000 2.610 75 D HA 0.306 4.949 4.640 0.006 0.000 0.271 75 D C -0.886 175.131 176.300 -0.470 0.000 1.174 75 D CA -0.669 53.111 54.000 -0.365 0.000 0.949 75 D CB 1.443 42.161 40.800 -0.136 0.000 1.430 75 D HN 0.391 nan 8.370 nan 0.000 0.467 76 K N -0.661 119.566 120.400 -0.288 0.000 3.251 76 K HA -0.060 4.263 4.320 0.006 0.000 0.282 76 K C -0.400 176.053 176.600 -0.245 0.000 1.201 76 K CA 0.280 56.438 56.287 -0.214 0.000 0.827 76 K CB -2.338 30.059 32.500 -0.171 0.000 1.286 76 K HN 0.437 nan 8.250 nan 0.000 0.503 77 V N 0.815 120.561 119.914 -0.281 0.000 2.811 77 V HA 0.302 4.425 4.120 0.006 0.000 0.302 77 V C 1.018 177.083 176.094 -0.048 0.000 1.063 77 V CA 0.156 62.355 62.300 -0.168 0.000 1.088 77 V CB 1.668 33.441 31.823 -0.083 0.000 0.982 77 V HN 0.406 nan 8.190 nan 0.000 0.485 78 S N 1.793 117.497 115.700 0.008 0.000 2.685 78 S HA 0.526 4.999 4.470 0.006 0.000 0.282 78 S C -0.313 174.317 174.600 0.049 0.000 1.159 78 S CA -0.590 57.621 58.200 0.019 0.000 0.833 78 S CB 1.989 65.191 63.200 0.005 0.000 1.151 78 S HN 0.764 nan 8.310 nan 0.000 0.485 79 S N 3.227 118.957 115.700 0.049 0.000 2.566 79 S HA 0.258 4.732 4.470 0.006 0.000 0.280 79 S C -2.371 172.284 174.600 0.092 0.000 1.343 79 S CA -0.507 57.741 58.200 0.079 0.000 1.036 79 S CB -0.073 63.178 63.200 0.086 0.000 0.866 79 S HN 0.611 nan 8.310 nan 0.000 0.526 80 P HA 0.113 nan 4.420 nan 0.000 0.268 80 P C -1.099 176.282 177.300 0.135 0.000 1.205 80 P CA -0.313 62.901 63.100 0.190 0.000 0.771 80 P CB 0.385 32.265 31.700 0.300 0.000 0.858 81 D N 3.246 123.641 120.400 -0.010 0.000 2.256 81 D HA 0.379 5.023 4.640 0.006 0.000 0.240 81 D C -0.384 175.753 176.300 -0.272 0.000 1.062 81 D CA -0.476 53.345 54.000 -0.299 0.000 0.832 81 D CB 0.852 41.532 40.800 -0.201 0.000 1.135 81 D HN 0.259 nan 8.370 nan 0.000 0.484 82 F N -1.035 118.802 119.950 -0.189 0.000 2.598 82 F HA 0.548 5.077 4.527 0.005 0.000 0.327 82 F C 0.778 176.440 175.800 -0.229 0.000 1.057 82 F CA -1.219 56.548 58.000 -0.389 0.000 0.957 82 F CB 0.633 39.133 39.000 -0.833 0.000 1.278 82 F HN 0.243 nan 8.300 nan 0.000 0.484 83 T N -1.436 113.112 114.554 -0.010 0.000 2.726 83 T HA 0.335 4.689 4.350 0.006 0.000 0.294 83 T C 0.274 175.031 174.700 0.095 0.000 1.013 83 T CA -0.858 61.244 62.100 0.003 0.000 0.996 83 T CB 0.486 69.352 68.868 -0.003 0.000 1.016 83 T HN 0.742 nan 8.240 nan 0.000 0.529 84 R N 0.278 120.811 120.500 0.055 0.000 3.130 84 R HA 0.434 4.777 4.340 0.006 0.000 0.348 84 R C -0.814 175.517 176.300 0.053 0.000 1.241 84 R CA -0.342 55.804 56.100 0.078 0.000 1.141 84 R CB 0.148 30.475 30.300 0.045 0.000 1.453 84 R HN 0.328 nan 8.270 nan 0.000 0.590 85 V N 0.977 120.920 119.914 0.048 0.000 2.612 85 V HA 0.243 4.367 4.120 0.006 0.000 0.301 85 V C 0.194 176.305 176.094 0.028 0.000 1.046 85 V CA -0.906 61.413 62.300 0.031 0.000 0.946 85 V CB 2.337 34.174 31.823 0.024 0.000 1.003 85 V HN 0.076 nan 8.190 nan 0.000 0.459 86 V N 4.581 124.507 119.914 0.020 0.000 2.567 86 V HA 0.519 4.642 4.120 0.006 0.000 0.289 86 V C -0.203 175.897 176.094 0.010 0.000 1.049 86 V CA -0.075 62.233 62.300 0.013 0.000 0.969 86 V CB 1.087 32.916 31.823 0.011 0.000 0.995 86 V HN 1.065 nan 8.190 nan 0.000 0.471 87 c N 6.750 125.354 118.600 0.006 0.000 2.614 87 c HA 0.654 5.228 4.570 0.006 0.000 0.320 87 c C -2.228 171.863 174.090 0.000 0.000 1.200 87 c CA -1.116 55.217 56.329 0.006 0.000 1.700 87 c CB 1.085 43.600 42.510 0.008 0.000 2.275 87 c HN 0.884 nan 8.230 nan 0.000 0.492 88 P HA 0.192 nan 4.420 nan 0.000 0.271 88 P C -0.560 176.737 177.300 -0.005 0.000 1.216 88 P CA 0.272 63.371 63.100 -0.001 0.000 0.771 88 P CB 0.541 32.240 31.700 -0.000 0.000 0.864 89 D N 1.371 121.768 120.400 -0.006 0.000 2.335 89 D HA 0.196 4.840 4.640 0.006 0.000 0.236 89 D C 1.617 177.912 176.300 -0.009 0.000 1.297 89 D CA 1.137 55.131 54.000 -0.009 0.000 0.906 89 D CB -0.238 40.558 40.800 -0.008 0.000 1.164 89 D HN 0.683 nan 8.370 nan 0.000 0.469 90 G N -0.323 108.470 108.800 -0.011 0.000 2.166 90 G HA2 -0.329 3.634 3.960 0.006 0.000 0.260 90 G HA3 -0.329 3.634 3.960 0.006 0.000 0.260 90 G C 0.316 175.210 174.900 -0.011 0.000 0.986 90 G CA 0.912 46.006 45.100 -0.010 0.000 0.683 90 G HN 0.577 nan 8.290 nan 0.000 0.527 91 K N -0.108 120.285 120.400 -0.012 0.000 2.578 91 K HA 0.576 4.899 4.320 0.006 0.000 0.250 91 K C -0.960 175.629 176.600 -0.018 0.000 0.955 91 K CA -0.896 55.384 56.287 -0.012 0.000 0.825 91 K CB 0.853 33.348 32.500 -0.008 0.000 1.151 91 K HN -0.034 nan 8.250 nan 0.000 0.432 92 K N 2.881 123.268 120.400 -0.022 0.000 2.535 92 K HA 0.218 4.542 4.320 0.006 0.000 0.250 92 K C -1.509 175.073 176.600 -0.030 0.000 0.948 92 K CA -0.606 55.661 56.287 -0.034 0.000 0.796 92 K CB 2.181 34.656 32.500 -0.042 0.000 1.216 92 K HN 0.744 nan 8.250 nan 0.000 0.432 93 E N 1.909 122.089 120.200 -0.034 0.000 2.202 93 E HA 0.242 4.596 4.350 0.006 0.000 0.272 93 E C -0.982 175.599 176.600 -0.032 0.000 0.951 93 E CA -0.573 55.812 56.400 -0.024 0.000 0.813 93 E CB 1.293 30.987 29.700 -0.011 0.000 1.151 93 E HN 0.177 nan 8.360 nan 0.000 0.398 94 K N 3.548 123.939 120.400 -0.015 0.000 2.268 94 K HA 0.257 4.580 4.320 0.006 0.000 0.276 94 K C -0.874 175.737 176.600 0.018 0.000 1.080 94 K CA -0.211 56.072 56.287 -0.006 0.000 0.910 94 K CB 0.699 33.200 32.500 0.002 0.000 1.163 94 K HN 0.343 nan 8.250 nan 0.000 0.465 95 K N 2.053 122.467 120.400 0.024 0.000 2.400 95 K HA 0.312 4.636 4.320 0.006 0.000 0.246 95 K C -1.006 175.672 176.600 0.131 0.000 0.995 95 K CA -0.949 55.380 56.287 0.069 0.000 0.840 95 K CB 1.343 33.871 32.500 0.047 0.000 1.293 95 K HN 0.248 nan 8.250 nan 0.000 0.445 96 F N 2.603 122.551 119.950 -0.003 0.000 2.423 96 F HA 0.171 4.701 4.527 0.005 0.000 0.356 96 F C -0.439 175.373 175.800 0.020 0.000 1.170 96 F CA -0.716 57.286 58.000 0.003 0.000 1.163 96 F CB 0.305 39.303 39.000 -0.003 0.000 1.318 96 F HN 0.045 nan 8.300 nan 0.000 0.569 97 V N 5.787 125.542 119.914 -0.265 0.000 2.470 97 V HA 0.213 4.336 4.120 0.006 0.000 0.276 97 V C 0.505 176.369 176.094 -0.383 0.000 1.040 97 V CA 0.060 62.237 62.300 -0.204 0.000 1.008 97 V CB 0.685 32.456 31.823 -0.086 0.000 0.990 97 V HN 0.831 nan 8.190 nan 0.000 0.477 98 T N 2.854 117.275 114.554 -0.222 0.000 2.950 98 T HA 0.852 5.205 4.350 0.006 0.000 0.288 98 T C -0.200 174.470 174.700 -0.050 0.000 1.035 98 T CA -0.471 61.505 62.100 -0.206 0.000 1.028 98 T CB 2.016 70.821 68.868 -0.105 0.000 1.109 98 T HN 0.865 nan 8.240 nan 0.000 0.514 99 A N 1.066 123.861 122.820 -0.041 0.000 2.303 99 A HA 0.595 4.919 4.320 0.006 0.000 0.317 99 A C -0.920 176.743 177.584 0.131 0.000 1.149 99 A CA -0.760 51.327 52.037 0.083 0.000 0.822 99 A CB 0.264 19.366 19.000 0.169 0.000 1.131 99 A HN 0.851 nan 8.150 nan 0.000 0.493 100 Y N 2.062 122.383 120.300 0.035 0.000 2.436 100 Y HA 0.365 4.918 4.550 0.005 0.000 0.336 100 Y C 0.481 176.406 175.900 0.042 0.000 1.049 100 Y CA -0.448 57.668 58.100 0.027 0.000 1.294 100 Y CB 0.649 39.123 38.460 0.024 0.000 1.179 100 Y HN 0.500 nan 8.280 nan 0.000 0.520 101 L N 5.295 126.293 121.223 -0.375 0.000 2.664 101 L HA 0.302 4.645 4.340 0.006 0.000 0.233 101 L C 1.501 178.063 176.870 -0.512 0.000 1.113 101 L CA 0.323 54.977 54.840 -0.310 0.000 0.896 101 L CB -0.494 41.458 42.059 -0.178 0.000 1.163 101 L HN 1.003 nan 8.230 nan 0.000 0.497 102 G N 1.334 109.463 108.800 -1.118 0.000 2.574 102 G HA2 -0.343 3.621 3.960 0.006 0.000 0.286 102 G HA3 -0.343 3.621 3.960 0.006 0.000 0.286 102 G C 0.283 174.968 174.900 -0.358 0.000 1.212 102 G CA 0.414 45.023 45.100 -0.819 0.000 0.979 102 G HN 0.269 nan 8.290 nan 0.000 0.557 103 D N 1.033 121.312 120.400 -0.201 0.000 2.317 103 D HA 0.230 4.873 4.640 0.006 0.000 0.211 103 D C 2.444 178.678 176.300 -0.111 0.000 0.966 103 D CA 1.226 55.147 54.000 -0.133 0.000 0.876 103 D CB -0.377 40.374 40.800 -0.081 0.000 0.927 103 D HN 0.773 nan 8.370 nan 0.000 0.519 104 A N 0.724 123.481 122.820 -0.106 0.000 2.235 104 A HA 0.177 4.500 4.320 0.006 0.000 0.208 104 A C 2.138 179.675 177.584 -0.079 0.000 1.172 104 A CA 1.042 53.049 52.037 -0.050 0.000 0.786 104 A CB -0.406 18.585 19.000 -0.015 0.000 0.804 104 A HN 0.258 nan 8.150 nan 0.000 0.479 105 G N -1.686 107.033 108.800 -0.135 0.000 2.744 105 G HA2 0.235 4.198 3.960 0.006 0.000 0.211 105 G HA3 0.235 4.198 3.960 0.006 0.000 0.211 105 G C 0.603 175.415 174.900 -0.146 0.000 1.146 105 G CA -0.135 44.876 45.100 -0.149 0.000 0.787 105 G HN 0.324 nan 8.290 nan 0.000 0.534 106 M N 1.612 121.128 119.600 -0.140 0.000 2.108 106 M HA 0.459 4.943 4.480 0.006 0.000 0.354 106 M C -0.712 175.536 176.300 -0.087 0.000 1.229 106 M CA 0.011 55.228 55.300 -0.137 0.000 1.081 106 M CB 1.144 33.629 32.600 -0.192 0.000 1.606 106 M HN -0.079 nan 8.290 nan 0.000 0.467 107 L N 1.998 123.182 121.223 -0.066 0.000 2.303 107 L HA 0.647 4.991 4.340 0.006 0.000 0.266 107 L C 0.227 177.114 176.870 0.028 0.000 1.011 107 L CA -1.165 53.661 54.840 -0.023 0.000 0.818 107 L CB 1.768 43.780 42.059 -0.079 0.000 1.326 107 L HN 0.632 nan 8.230 nan 0.000 0.435 108 R N 0.241 120.772 120.500 0.051 0.000 2.539 108 R HA 0.136 4.480 4.340 0.006 0.000 0.275 108 R C -1.098 175.263 176.300 0.103 0.000 1.077 108 R CA -0.300 55.851 56.100 0.084 0.000 1.097 108 R CB 0.526 30.870 30.300 0.074 0.000 1.018 108 R HN 0.526 nan 8.270 nan 0.000 0.483 109 Y N 3.983 124.302 120.300 0.032 0.000 2.531 109 Y HA 0.113 4.667 4.550 0.006 0.000 0.347 109 Y C -0.750 175.162 175.900 0.019 0.000 1.024 109 Y CA 0.345 58.464 58.100 0.030 0.000 1.306 109 Y CB 0.351 38.839 38.460 0.046 0.000 1.149 109 Y HN 0.628 nan 8.280 nan 0.000 0.527 110 N N 2.812 121.391 118.700 -0.202 0.000 2.609 110 N HA 0.073 4.817 4.740 0.006 0.000 0.268 110 N C 0.134 175.524 175.510 -0.200 0.000 1.106 110 N CA 0.101 53.089 53.050 -0.104 0.000 0.823 110 N CB 0.970 39.428 38.487 -0.049 0.000 1.263 110 N HN 0.532 nan 8.380 nan 0.000 0.533 111 S N 2.431 118.044 115.700 -0.145 0.000 2.474 111 S HA -0.063 4.410 4.470 0.006 0.000 0.235 111 S C 1.335 175.889 174.600 -0.078 0.000 0.997 111 S CA 0.693 58.818 58.200 -0.125 0.000 0.949 111 S CB -0.091 63.108 63.200 -0.003 0.000 0.766 111 S HN 0.519 nan 8.310 nan 0.000 0.517 112 K N 0.253 120.620 120.400 -0.055 0.000 2.209 112 K HA 0.158 4.481 4.320 0.006 0.000 0.204 112 K C 0.238 176.784 176.600 -0.090 0.000 1.048 112 K CA 0.719 56.978 56.287 -0.047 0.000 0.940 112 K CB -0.195 32.288 32.500 -0.028 0.000 0.729 112 K HN 0.406 nan 8.250 nan 0.000 0.451 113 L N 0.583 121.728 121.223 -0.130 0.000 2.393 113 L HA 0.379 4.723 4.340 0.006 0.000 0.260 113 L C -2.518 174.263 176.870 -0.149 0.000 1.002 113 L CA -2.483 52.256 54.840 -0.167 0.000 0.818 113 L CB 2.343 44.239 42.059 -0.272 0.000 1.369 113 L HN -0.126 nan 8.230 nan 0.000 0.412 114 P HA 0.270 nan 4.420 nan 0.000 0.282 114 P C -0.956 176.248 177.300 -0.159 0.000 1.249 114 P CA -0.237 62.761 63.100 -0.171 0.000 0.806 114 P CB 1.209 32.793 31.700 -0.194 0.000 0.984 115 I N 2.422 122.884 120.570 -0.180 0.000 2.301 115 I HA 0.191 4.365 4.170 0.006 0.000 0.292 115 I C 0.144 176.180 176.117 -0.134 0.000 1.046 115 I CA -0.775 60.464 61.300 -0.101 0.000 1.282 115 I CB 1.147 39.043 38.000 -0.173 0.000 1.409 115 I HN 0.002 nan 8.210 nan 0.000 0.484 116 V N 7.642 127.514 119.914 -0.069 0.000 2.435 116 V HA 0.470 4.593 4.120 0.006 0.000 0.290 116 V C -0.022 176.102 176.094 0.051 0.000 1.030 116 V CA -0.598 61.598 62.300 -0.173 0.000 0.881 116 V CB 2.081 33.643 31.823 -0.435 0.000 0.983 116 V HN 0.407 nan 8.190 nan 0.000 0.445 117 V N 4.881 124.744 119.914 -0.084 0.000 2.623 117 V HA 0.457 4.581 4.120 0.006 0.000 0.304 117 V C -1.380 174.684 176.094 -0.050 0.000 1.054 117 V CA -0.835 61.517 62.300 0.088 0.000 0.882 117 V CB 1.881 33.749 31.823 0.075 0.000 1.002 117 V HN 0.733 nan 8.190 nan 0.000 0.424 118 Y N 2.861 123.273 120.300 0.186 0.000 2.335 118 Y HA 0.668 5.220 4.550 0.004 0.000 0.339 118 Y C 0.835 176.843 175.900 0.181 0.000 0.987 118 Y CA -0.478 57.716 58.100 0.157 0.000 1.140 118 Y CB 1.849 40.412 38.460 0.171 0.000 1.173 118 Y HN 0.784 nan 8.280 nan 0.000 0.486 119 T N 0.935 115.646 114.554 0.262 0.000 2.838 119 T HA 0.639 4.992 4.350 0.006 0.000 0.292 119 T C -3.040 171.784 174.700 0.206 0.000 1.113 119 T CA -2.977 59.292 62.100 0.283 0.000 1.008 119 T CB 2.223 71.262 68.868 0.284 0.000 1.259 119 T HN 0.089 nan 8.240 nan 0.000 0.520 120 P HA 0.195 nan 4.420 nan 0.000 0.271 120 P C 0.546 177.916 177.300 0.118 0.000 1.233 120 P CA -0.203 62.975 63.100 0.131 0.000 0.789 120 P CB 0.361 32.130 31.700 0.116 0.000 0.951 121 D N 0.597 121.050 120.400 0.088 0.000 2.104 121 D HA -0.156 4.487 4.640 0.006 0.000 0.194 121 D C 0.944 177.289 176.300 0.075 0.000 0.994 121 D CA 1.505 55.548 54.000 0.073 0.000 0.830 121 D CB -0.416 40.418 40.800 0.057 0.000 0.959 121 D HN 0.550 nan 8.370 nan 0.000 0.452 122 N N -0.381 118.366 118.700 0.078 0.000 2.362 122 N HA 0.054 4.797 4.740 0.006 0.000 0.211 122 N C -0.612 174.957 175.510 0.098 0.000 1.170 122 N CA -0.251 52.846 53.050 0.078 0.000 0.828 122 N CB 0.764 39.290 38.487 0.065 0.000 1.034 122 N HN -0.133 nan 8.380 nan 0.000 0.475 123 V N 1.301 121.286 119.914 0.119 0.000 2.407 123 V HA 0.199 4.322 4.120 0.006 0.000 0.291 123 V C -0.809 175.364 176.094 0.132 0.000 1.018 123 V CA -0.927 61.456 62.300 0.138 0.000 0.842 123 V CB 1.520 33.474 31.823 0.218 0.000 0.996 123 V HN 0.189 nan 8.190 nan 0.000 0.426 124 D N 3.086 123.584 120.400 0.164 0.000 2.340 124 D HA 0.567 5.211 4.640 0.006 0.000 0.251 124 D C -0.443 175.973 176.300 0.193 0.000 1.080 124 D CA -0.236 53.874 54.000 0.183 0.000 0.971 124 D CB 2.479 43.421 40.800 0.237 0.000 1.137 124 D HN 0.237 nan 8.370 nan 0.000 0.475 125 V N 1.334 121.324 119.914 0.127 0.000 2.487 125 V HA 0.341 4.464 4.120 0.006 0.000 0.298 125 V C 0.076 176.234 176.094 0.107 0.000 1.028 125 V CA -0.606 61.754 62.300 0.101 0.000 0.860 125 V CB 1.747 33.590 31.823 0.034 0.000 0.991 125 V HN 0.359 nan 8.190 nan 0.000 0.427 126 K N 3.705 124.186 120.400 0.135 0.000 2.378 126 K HA 0.832 5.156 4.320 0.006 0.000 0.244 126 K C -1.656 175.080 176.600 0.226 0.000 1.039 126 K CA -0.844 55.505 56.287 0.103 0.000 0.863 126 K CB 2.719 35.168 32.500 -0.086 0.000 1.326 126 K HN 0.691 nan 8.250 nan 0.000 0.460 127 Y N -1.703 118.587 120.300 -0.017 0.000 2.656 127 Y HA 0.566 5.119 4.550 0.005 0.000 0.334 127 Y C -1.548 174.371 175.900 0.032 0.000 1.179 127 Y CA -1.328 56.781 58.100 0.015 0.000 1.050 127 Y CB 1.367 39.824 38.460 -0.005 0.000 1.308 127 Y HN 0.571 nan 8.280 nan 0.000 0.456 128 R N 2.165 122.743 120.500 0.129 0.000 2.548 128 R HA 0.722 5.065 4.340 0.006 0.000 0.280 128 R C -2.122 174.306 176.300 0.214 0.000 1.061 128 R CA -0.743 55.371 56.100 0.023 0.000 0.915 128 R CB 2.242 32.529 30.300 -0.021 0.000 1.210 128 R HN 0.733 nan 8.270 nan 0.000 0.442 129 V N 3.268 123.266 119.914 0.140 0.000 2.924 129 V HA 0.286 4.410 4.120 0.006 0.000 0.305 129 V C -0.649 175.496 176.094 0.085 0.000 1.073 129 V CA 0.185 62.621 62.300 0.227 0.000 1.098 129 V CB 0.759 32.677 31.823 0.159 0.000 1.000 129 V HN 0.686 nan 8.190 nan 0.000 0.484 130 W N 2.838 124.168 121.300 0.049 0.000 2.781 130 W HA 0.570 5.233 4.660 0.005 0.000 0.333 130 W C -0.143 176.370 176.519 -0.010 0.000 1.047 130 W CA -0.622 56.734 57.345 0.019 0.000 1.236 130 W CB 1.418 30.896 29.460 0.030 0.000 1.394 130 W HN 0.356 nan 8.180 nan 0.000 0.466 131 K N 2.411 122.898 120.400 0.144 0.000 2.221 131 K HA 0.825 5.149 4.320 0.006 0.000 0.258 131 K C -0.307 176.349 176.600 0.094 0.000 0.944 131 K CA -0.604 55.722 56.287 0.065 0.000 0.823 131 K CB 1.346 33.837 32.500 -0.015 0.000 1.113 131 K HN 0.543 nan 8.250 nan 0.000 0.431 132 A N 3.856 126.719 122.820 0.072 0.000 2.331 132 A HA 0.233 4.556 4.320 0.006 0.000 0.283 132 A C -0.226 177.381 177.584 0.039 0.000 1.142 132 A CA -0.469 51.608 52.037 0.067 0.000 0.812 132 A CB 0.307 19.339 19.000 0.053 0.000 1.074 132 A HN 0.883 nan 8.150 nan 0.000 0.497 133 E N 1.028 121.252 120.200 0.040 0.000 2.605 133 E HA 0.084 4.437 4.350 0.006 0.000 0.255 133 E C 0.254 176.865 176.600 0.019 0.000 1.369 133 E CA -0.421 55.994 56.400 0.024 0.000 1.017 133 E CB 0.623 30.338 29.700 0.026 0.000 1.086 133 E HN 0.767 nan 8.360 nan 0.000 0.605 134 E N 0.639 120.846 120.200 0.013 0.000 2.066 134 E HA -0.040 4.314 4.350 0.006 0.000 0.207 134 E C 0.141 176.748 176.600 0.012 0.000 0.937 134 E CA -0.132 56.274 56.400 0.010 0.000 0.906 134 E CB -0.142 29.562 29.700 0.006 0.000 0.986 134 E HN 0.130 nan 8.360 nan 0.000 0.490 135 K N 1.965 122.371 120.400 0.010 0.000 2.441 135 K HA -0.160 4.164 4.320 0.006 0.000 0.256 135 K C -0.881 175.727 176.600 0.013 0.000 1.051 135 K CA 0.437 56.731 56.287 0.011 0.000 1.154 135 K CB -0.087 32.419 32.500 0.010 0.000 0.768 135 K HN 0.070 nan 8.250 nan 0.000 0.482 136 I N 5.433 126.010 120.570 0.012 0.000 2.337 136 I HA 0.156 4.330 4.170 0.006 0.000 0.285 136 I C 0.234 176.358 176.117 0.012 0.000 1.041 136 I CA -0.436 60.872 61.300 0.013 0.000 1.199 136 I CB 0.740 38.748 38.000 0.012 0.000 1.370 136 I HN 0.683 nan 8.210 nan 0.000 0.470 137 D N 5.569 125.977 120.400 0.013 0.000 2.339 137 D HA 0.195 4.838 4.640 0.006 0.000 0.245 137 D C 0.050 176.356 176.300 0.010 0.000 1.115 137 D CA 0.078 54.085 54.000 0.011 0.000 0.917 137 D CB 1.375 42.182 40.800 0.013 0.000 1.192 137 D HN 0.384 nan 8.370 nan 0.000 0.428 138 N N -0.118 118.587 118.700 0.009 0.000 2.417 138 N HA 0.426 5.170 4.740 0.006 0.000 0.300 138 N C -0.611 174.904 175.510 0.008 0.000 1.102 138 N CA -0.497 52.558 53.050 0.008 0.000 0.886 138 N CB 2.038 40.530 38.487 0.007 0.000 1.203 138 N HN 0.339 nan 8.380 nan 0.000 0.496 139 A N 1.322 124.147 122.820 0.008 0.000 2.340 139 A HA 0.482 4.805 4.320 0.006 0.000 0.268 139 A C 0.226 177.814 177.584 0.007 0.000 1.100 139 A CA -0.456 51.586 52.037 0.008 0.000 0.803 139 A CB 0.470 19.475 19.000 0.007 0.000 1.043 139 A HN 0.409 nan 8.150 nan 0.000 0.488 140 V N 1.495 121.413 119.914 0.006 0.000 2.716 140 V HA 0.404 4.527 4.120 0.006 0.000 0.304 140 V C 0.227 176.325 176.094 0.005 0.000 1.053 140 V CA -0.476 61.827 62.300 0.006 0.000 0.984 140 V CB 1.562 33.389 31.823 0.006 0.000 1.021 140 V HN 0.818 nan 8.190 nan 0.000 0.467 141 V N 3.183 123.100 119.914 0.005 0.000 2.348 141 V HA 0.812 4.936 4.120 0.006 0.000 0.270 141 V C -0.072 176.024 176.094 0.004 0.000 1.037 141 V CA -0.411 61.892 62.300 0.004 0.000 0.872 141 V CB -0.140 31.686 31.823 0.004 0.000 1.002 141 V HN 1.095 nan 8.190 nan 0.000 0.464 142 R N 0.000 120.502 120.500 0.004 0.000 2.786 142 R HA 0.000 4.343 4.340 0.006 0.000 0.208 142 R CA 0.000 56.102 56.100 0.004 0.000 0.921 142 R CB 0.000 30.302 30.300 0.004 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535