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 3np1_1_B DATA FIRST_RESID 1 DATA SEQUENCE KcTKNALAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQEESPG KYTANFKKVE KNGNVKVDVT DATA SEQUENCE SGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDTNAGDKVK DATA SEQUENCE GAVTAASLKF SDFISTKDNK cEYDNVSLKS LLTK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 1 K CB 0.000 32.503 32.500 0.005 0.000 1.064 2 c N 0.422 119.041 118.600 0.032 0.000 2.352 2 c HA 0.719 5.290 4.570 0.001 0.000 0.387 2 c C -0.030 174.113 174.090 0.089 0.000 1.294 2 c CA -0.287 56.092 56.329 0.083 0.000 2.137 2 c CB 1.189 43.774 42.510 0.125 0.000 2.146 2 c HN 0.638 nan 8.230 nan 0.000 0.559 3 T N 0.610 115.222 114.554 0.097 0.000 2.848 3 T HA 0.318 4.668 4.350 0.001 0.000 0.285 3 T C -0.134 174.549 174.700 -0.028 0.000 0.995 3 T CA -0.445 61.664 62.100 0.015 0.000 0.970 3 T CB 1.493 70.345 68.868 -0.025 0.000 0.976 3 T HN 0.502 nan 8.240 nan 0.000 0.441 4 K N 1.387 121.785 120.400 -0.003 0.000 2.440 4 K HA 0.307 4.628 4.320 0.001 0.000 0.206 4 K C 1.362 177.942 176.600 -0.035 0.000 1.025 4 K CA -0.113 56.174 56.287 0.000 0.000 1.135 4 K CB 0.225 32.746 32.500 0.036 0.000 0.856 4 K HN 0.248 nan 8.250 nan 0.000 0.502 5 N N 0.747 119.413 118.700 -0.057 0.000 2.373 5 N HA 0.086 4.826 4.740 0.001 0.000 0.181 5 N C -0.144 175.336 175.510 -0.051 0.000 1.082 5 N CA 0.097 53.123 53.050 -0.040 0.000 0.885 5 N CB 0.368 38.844 38.487 -0.018 0.000 0.977 5 N HN 0.125 nan 8.380 nan 0.000 0.462 6 A N 1.428 124.178 122.820 -0.115 0.000 2.566 6 A HA 0.073 4.394 4.320 0.001 0.000 0.245 6 A C 0.357 177.927 177.584 -0.023 0.000 1.056 6 A CA 0.246 52.237 52.037 -0.076 0.000 0.757 6 A CB -0.035 18.841 19.000 -0.207 0.000 0.979 6 A HN 0.217 nan 8.150 nan 0.000 0.508 7 L N 2.349 123.580 121.223 0.014 0.000 2.292 7 L HA 0.434 4.774 4.340 0.001 0.000 0.284 7 L C 0.985 177.858 176.870 0.005 0.000 1.065 7 L CA -0.296 54.549 54.840 0.007 0.000 0.806 7 L CB 1.244 43.316 42.059 0.021 0.000 1.175 7 L HN 0.886 nan 8.230 nan 0.000 0.431 8 A N 3.883 126.682 122.820 -0.035 0.000 2.366 8 A HA 0.173 4.493 4.320 0.001 0.000 0.249 8 A C 0.106 177.675 177.584 -0.025 0.000 1.084 8 A CA -0.224 51.762 52.037 -0.085 0.000 0.794 8 A CB 0.405 19.315 19.000 -0.151 0.000 1.034 8 A HN 0.793 nan 8.150 nan 0.000 0.491 9 Q N 0.188 119.971 119.800 -0.029 0.000 2.364 9 Q HA 0.146 4.486 4.340 0.001 0.000 0.267 9 Q C -0.614 175.456 176.000 0.117 0.000 0.999 9 Q CA 0.319 56.170 55.803 0.081 0.000 0.886 9 Q CB 0.379 29.193 28.738 0.126 0.000 1.243 9 Q HN 0.682 nan 8.270 nan 0.000 0.415 10 T N 2.686 117.308 114.554 0.112 0.000 2.729 10 T HA 0.379 4.730 4.350 0.001 0.000 0.296 10 T C 0.440 175.209 174.700 0.115 0.000 0.928 10 T CA 0.547 62.706 62.100 0.100 0.000 1.045 10 T CB 0.639 69.553 68.868 0.076 0.000 0.902 10 T HN 0.887 nan 8.240 nan 0.000 0.500 11 G N 3.377 112.249 108.800 0.119 0.000 2.212 11 G HA2 -0.233 3.728 3.960 0.001 0.000 0.255 11 G HA3 -0.233 3.728 3.960 0.001 0.000 0.255 11 G C -0.061 174.914 174.900 0.125 0.000 1.062 11 G CA -0.524 44.636 45.100 0.100 0.000 0.815 11 G HN 0.763 nan 8.290 nan 0.000 0.497 12 F N 1.398 121.367 119.950 0.032 0.000 2.543 12 F HA 0.499 5.026 4.527 0.001 0.000 0.375 12 F C 0.307 176.152 175.800 0.075 0.000 1.075 12 F CA -1.392 56.630 58.000 0.037 0.000 1.225 12 F CB 0.688 39.712 39.000 0.040 0.000 1.099 12 F HN 0.107 nan 8.300 nan 0.000 0.561 13 N N 5.910 124.275 118.700 -0.558 0.000 2.437 13 N HA 0.054 4.794 4.740 0.001 0.000 0.243 13 N C 0.758 175.808 175.510 -0.767 0.000 1.041 13 N CA -0.204 52.559 53.050 -0.478 0.000 0.940 13 N CB 1.036 39.407 38.487 -0.193 0.000 1.133 13 N HN 0.863 nan 8.380 nan 0.000 0.506 14 K N 2.672 122.710 120.400 -0.605 0.000 2.155 14 K HA -0.033 4.288 4.320 0.001 0.000 0.203 14 K C 0.401 177.091 176.600 0.148 0.000 1.052 14 K CA 1.177 57.373 56.287 -0.151 0.000 0.948 14 K CB 0.208 32.825 32.500 0.195 0.000 0.728 14 K HN 0.249 nan 8.250 nan 0.000 0.448 15 D N 1.127 121.550 120.400 0.038 0.000 2.218 15 D HA -0.124 4.517 4.640 0.001 0.000 0.204 15 D C 1.516 177.858 176.300 0.069 0.000 0.976 15 D CA 0.979 55.023 54.000 0.072 0.000 0.853 15 D CB 0.126 40.940 40.800 0.024 0.000 0.939 15 D HN 0.306 nan 8.370 nan 0.000 0.481 16 K N -0.074 120.350 120.400 0.041 0.000 2.067 16 K HA -0.071 4.249 4.320 0.001 0.000 0.203 16 K C 2.180 178.839 176.600 0.098 0.000 1.048 16 K CA 0.291 56.606 56.287 0.046 0.000 0.954 16 K CB -0.763 31.764 32.500 0.046 0.000 0.737 16 K HN 0.226 nan 8.250 nan 0.000 0.444 17 Y N 0.851 121.188 120.300 0.061 0.000 2.114 17 Y HA -0.136 4.414 4.550 0.001 0.000 0.284 17 Y C 0.960 176.827 175.900 -0.054 0.000 1.143 17 Y CA 1.458 59.638 58.100 0.133 0.000 1.135 17 Y CB -0.092 38.398 38.460 0.050 0.000 0.980 17 Y HN -0.139 nan 8.280 nan 0.000 0.499 18 F N 1.709 121.864 119.950 0.340 0.000 2.871 18 F HA 0.137 4.664 4.527 0.001 0.000 0.317 18 F C 0.915 176.760 175.800 0.075 0.000 1.193 18 F CA -0.376 57.746 58.000 0.204 0.000 1.311 18 F CB -0.710 38.416 39.000 0.209 0.000 1.380 18 F HN 0.234 nan 8.300 nan 0.000 0.557 19 N N -0.119 118.629 118.700 0.081 0.000 2.270 19 N HA 0.137 4.877 4.740 0.001 0.000 0.198 19 N C 1.469 176.969 175.510 -0.018 0.000 1.117 19 N CA 0.669 53.731 53.050 0.019 0.000 0.845 19 N CB 0.346 38.803 38.487 -0.051 0.000 0.980 19 N HN 0.415 nan 8.380 nan 0.000 0.486 20 G N -0.156 108.641 108.800 -0.005 0.000 2.157 20 G HA2 -0.260 3.700 3.960 0.001 0.000 0.248 20 G HA3 -0.260 3.700 3.960 0.001 0.000 0.248 20 G C -0.596 174.246 174.900 -0.096 0.000 0.979 20 G CA 0.288 45.376 45.100 -0.020 0.000 0.650 20 G HN 0.528 nan 8.290 nan 0.000 0.529 21 D N -1.032 119.250 120.400 -0.196 0.000 2.385 21 D HA 0.601 5.241 4.640 0.001 0.000 0.254 21 D C 0.677 176.756 176.300 -0.369 0.000 1.053 21 D CA -0.335 53.496 54.000 -0.281 0.000 0.992 21 D CB 1.761 42.345 40.800 -0.360 0.000 1.145 21 D HN 0.113 nan 8.370 nan 0.000 0.523 22 V N 1.118 120.803 119.914 -0.382 0.000 2.732 22 V HA 0.287 4.408 4.120 0.001 0.000 0.297 22 V C -0.638 175.127 176.094 -0.548 0.000 1.060 22 V CA -0.127 61.909 62.300 -0.439 0.000 1.038 22 V CB 0.825 32.344 31.823 -0.508 0.000 1.003 22 V HN 0.503 nan 8.190 nan 0.000 0.481 23 W N 2.425 123.439 121.300 -0.476 0.000 2.739 23 W HA 0.625 5.286 4.660 0.001 0.000 0.331 23 W C -0.948 175.297 176.519 -0.457 0.000 1.049 23 W CA -0.524 56.609 57.345 -0.352 0.000 1.234 23 W CB 1.520 30.816 29.460 -0.274 0.000 1.404 23 W HN 0.440 nan 8.180 nan 0.000 0.477 24 Y N 1.403 121.770 120.300 0.112 0.000 2.419 24 Y HA 0.543 5.094 4.550 0.001 0.000 0.328 24 Y C 0.216 176.162 175.900 0.077 0.000 1.162 24 Y CA -1.192 56.892 58.100 -0.027 0.000 1.174 24 Y CB 1.046 39.390 38.460 -0.194 0.000 1.228 24 Y HN -0.055 nan 8.280 nan 0.000 0.473 25 V N 2.388 122.450 119.914 0.246 0.000 2.385 25 V HA 0.093 4.214 4.120 0.001 0.000 0.269 25 V C 0.685 176.940 176.094 0.269 0.000 1.043 25 V CA 0.200 62.632 62.300 0.219 0.000 0.906 25 V CB 0.780 32.700 31.823 0.162 0.000 0.995 25 V HN 1.094 nan 8.190 nan 0.000 0.467 26 T N 0.716 115.420 114.554 0.251 0.000 3.039 26 T HA 0.202 4.552 4.350 0.001 0.000 0.250 26 T C 0.219 175.056 174.700 0.228 0.000 1.052 26 T CA 0.174 62.408 62.100 0.224 0.000 1.125 26 T CB 0.228 69.208 68.868 0.187 0.000 0.908 26 T HN 0.600 nan 8.240 nan 0.000 0.473 27 D N -0.035 120.523 120.400 0.263 0.000 2.661 27 D HA 0.596 5.237 4.640 0.001 0.000 0.228 27 D C -1.593 174.917 176.300 0.349 0.000 1.210 27 D CA -0.810 53.314 54.000 0.208 0.000 0.826 27 D CB 1.831 42.731 40.800 0.167 0.000 1.542 27 D HN 0.480 nan 8.370 nan 0.000 0.447 28 Y N -0.426 119.990 120.300 0.192 0.000 2.609 28 Y HA 0.746 5.296 4.550 0.001 0.000 0.336 28 Y C -2.296 173.442 175.900 -0.271 0.000 1.129 28 Y CA -1.480 56.653 58.100 0.055 0.000 1.040 28 Y CB 0.946 39.413 38.460 0.011 0.000 1.310 28 Y HN 0.374 nan 8.280 nan 0.000 0.460 29 L N 3.075 124.127 121.223 -0.286 0.000 2.372 29 L HA 0.568 4.909 4.340 0.001 0.000 0.274 29 L C -1.554 175.283 176.870 -0.054 0.000 0.988 29 L CA -0.282 54.282 54.840 -0.462 0.000 0.833 29 L CB 1.474 42.877 42.059 -1.092 0.000 1.236 29 L HN 0.805 nan 8.230 nan 0.000 0.410 30 D N 4.109 124.523 120.400 0.023 0.000 2.280 30 D HA 0.238 4.879 4.640 0.001 0.000 0.236 30 D C 0.659 176.954 176.300 -0.008 0.000 1.082 30 D CA -0.351 53.661 54.000 0.020 0.000 0.834 30 D CB 1.529 42.358 40.800 0.048 0.000 1.100 30 D HN 0.454 nan 8.370 nan 0.000 0.486 31 L N 2.494 123.716 121.223 -0.002 0.000 2.375 31 L HA 0.091 4.431 4.340 0.001 0.000 0.215 31 L C 0.680 177.543 176.870 -0.011 0.000 1.108 31 L CA 0.952 55.798 54.840 0.010 0.000 0.830 31 L CB -0.455 41.630 42.059 0.042 0.000 0.959 31 L HN 0.419 nan 8.230 nan 0.000 0.457 32 E N 0.171 120.352 120.200 -0.031 0.000 2.969 32 E HA 0.226 4.577 4.350 0.001 0.000 0.213 32 E C -2.079 174.493 176.600 -0.048 0.000 1.107 32 E CA -1.755 54.620 56.400 -0.042 0.000 1.007 32 E CB 0.848 30.514 29.700 -0.058 0.000 1.326 32 E HN 0.160 nan 8.360 nan 0.000 0.432 33 P HA 0.142 nan 4.420 nan 0.000 0.288 33 P C -0.200 177.080 177.300 -0.034 0.000 1.291 33 P CA -0.259 62.824 63.100 -0.028 0.000 0.766 33 P CB 0.943 32.637 31.700 -0.010 0.000 1.242 34 D N -1.298 119.086 120.400 -0.027 0.000 2.650 34 D HA 0.148 4.789 4.640 0.001 0.000 0.255 34 D C 0.293 176.583 176.300 -0.017 0.000 1.135 34 D CA -0.300 53.683 54.000 -0.028 0.000 1.099 34 D CB 1.296 42.077 40.800 -0.031 0.000 1.273 34 D HN 0.273 nan 8.370 nan 0.000 0.628 35 D N -0.570 119.821 120.400 -0.016 0.000 2.388 35 D HA 0.048 4.688 4.640 0.001 0.000 0.208 35 D C 0.579 176.874 176.300 -0.007 0.000 1.035 35 D CA 0.556 54.550 54.000 -0.011 0.000 0.875 35 D CB 1.226 42.019 40.800 -0.013 0.000 0.984 35 D HN 0.041 nan 8.370 nan 0.000 0.508 36 V N 1.833 121.742 119.914 -0.007 0.000 2.217 36 V HA 0.315 4.436 4.120 0.001 0.000 0.264 36 V C -2.580 173.518 176.094 0.006 0.000 1.107 36 V CA -1.870 60.429 62.300 -0.001 0.000 0.913 36 V CB 0.073 31.895 31.823 -0.003 0.000 1.153 36 V HN -0.187 nan 8.190 nan 0.000 0.469 37 P HA 0.201 nan 4.420 nan 0.000 0.262 37 P C -0.175 177.152 177.300 0.045 0.000 1.199 37 P CA 0.452 63.567 63.100 0.026 0.000 0.763 37 P CB 0.586 32.300 31.700 0.023 0.000 0.790 38 K N 2.948 123.391 120.400 0.071 0.000 2.267 38 K HA 0.349 4.669 4.320 0.001 0.000 0.246 38 K C 0.190 176.894 176.600 0.175 0.000 0.954 38 K CA -0.920 55.436 56.287 0.116 0.000 0.824 38 K CB 2.029 34.626 32.500 0.162 0.000 1.167 38 K HN 0.463 nan 8.250 nan 0.000 0.431 39 R N 2.504 123.096 120.500 0.153 0.000 2.369 39 R HA 0.216 4.557 4.340 0.001 0.000 0.310 39 R C -0.958 175.429 176.300 0.144 0.000 1.141 39 R CA -0.514 55.682 56.100 0.160 0.000 1.116 39 R CB -0.151 30.197 30.300 0.080 0.000 1.135 39 R HN 0.384 nan 8.270 nan 0.000 0.529 40 Y N 1.381 121.694 120.300 0.022 0.000 2.307 40 Y HA 0.258 4.809 4.550 0.001 0.000 0.324 40 Y C 0.087 175.985 175.900 -0.003 0.000 1.238 40 Y CA -0.328 57.733 58.100 -0.064 0.000 1.280 40 Y CB 1.415 39.753 38.460 -0.203 0.000 1.248 40 Y HN 0.588 nan 8.280 nan 0.000 0.508 41 c N 2.821 121.341 118.600 -0.134 0.000 2.441 41 c HA 0.932 5.503 4.570 0.001 0.000 0.318 41 c C -0.418 173.649 174.090 -0.039 0.000 1.222 41 c CA -0.862 55.479 56.329 0.019 0.000 1.474 41 c CB 0.165 42.686 42.510 0.018 0.000 2.125 41 c HN 0.880 nan 8.230 nan 0.000 0.479 42 A N 1.980 124.880 122.820 0.132 0.000 2.606 42 A HA 1.039 5.359 4.320 0.001 0.000 0.293 42 A C -1.088 176.639 177.584 0.238 0.000 1.082 42 A CA -0.006 52.023 52.037 -0.012 0.000 0.685 42 A CB 1.436 20.225 19.000 -0.351 0.000 1.284 42 A HN 1.901 nan 8.150 nan 0.000 0.408 43 A N -0.036 122.886 122.820 0.170 0.000 2.610 43 A HA 0.895 5.216 4.320 0.001 0.000 0.291 43 A C -1.319 176.260 177.584 -0.007 0.000 1.086 43 A CA 0.001 52.069 52.037 0.052 0.000 0.677 43 A CB 0.966 19.970 19.000 0.006 0.000 1.278 43 A HN 2.387 nan 8.150 nan 0.000 0.414 44 L N -2.850 118.335 121.223 -0.064 0.000 2.600 44 L HA 1.062 5.403 4.340 0.001 0.000 0.257 44 L C -0.473 176.384 176.870 -0.022 0.000 1.048 44 L CA -0.679 54.152 54.840 -0.014 0.000 0.869 44 L CB 1.864 43.907 42.059 -0.027 0.000 1.482 44 L HN 1.696 nan 8.230 nan 0.000 0.408 45 A N 0.575 123.410 122.820 0.025 0.000 2.408 45 A HA 0.973 5.293 4.320 0.001 0.000 0.295 45 A C -0.801 176.833 177.584 0.082 0.000 1.040 45 A CA 0.060 52.096 52.037 -0.000 0.000 0.707 45 A CB 1.423 20.413 19.000 -0.018 0.000 1.235 45 A HN 1.457 nan 8.150 nan 0.000 0.418 46 A N 1.499 124.369 122.820 0.084 0.000 2.342 46 A HA 0.996 5.317 4.320 0.001 0.000 0.323 46 A C 0.271 178.011 177.584 0.260 0.000 1.125 46 A CA 0.060 52.234 52.037 0.228 0.000 0.785 46 A CB 1.453 20.564 19.000 0.185 0.000 1.221 46 A HN 2.374 nan 8.150 nan 0.000 0.463 47 G N -0.386 108.635 108.800 0.368 0.000 2.494 47 G HA2 0.676 4.636 3.960 0.001 0.000 0.308 47 G HA3 0.676 4.636 3.960 0.001 0.000 0.308 47 G C -0.570 174.453 174.900 0.206 0.000 1.263 47 G CA 0.343 45.611 45.100 0.279 0.000 0.840 47 G HN 1.572 nan 8.290 nan 0.000 0.479 48 T N -2.508 112.118 114.554 0.121 0.000 2.887 48 T HA 0.851 5.201 4.350 0.001 0.000 0.288 48 T C -0.502 174.230 174.700 0.054 0.000 1.021 48 T CA 0.160 62.298 62.100 0.063 0.000 1.000 48 T CB 1.816 70.707 68.868 0.039 0.000 1.034 48 T HN 2.107 nan 8.240 nan 0.000 0.467 49 A N 1.801 124.646 122.820 0.043 0.000 2.437 49 A HA 0.685 5.006 4.320 0.001 0.000 0.293 49 A C 0.529 178.130 177.584 0.029 0.000 1.038 49 A CA -0.429 51.631 52.037 0.038 0.000 0.708 49 A CB 0.794 19.822 19.000 0.047 0.000 1.251 49 A HN 1.885 nan 8.150 nan 0.000 0.409 50 S N 0.938 116.652 115.700 0.023 0.000 3.587 50 S HA -0.110 4.361 4.470 0.001 0.000 0.337 50 S C 1.596 176.204 174.600 0.014 0.000 1.119 50 S CA 1.660 59.870 58.200 0.018 0.000 0.976 50 S CB -1.741 61.470 63.200 0.019 0.000 0.922 50 S HN 2.878 nan 8.310 nan 0.000 0.503 51 G N -0.179 108.628 108.800 0.013 0.000 2.184 51 G HA2 -0.326 3.634 3.960 0.001 0.000 0.264 51 G HA3 -0.326 3.634 3.960 0.001 0.000 0.264 51 G C -0.151 174.749 174.900 0.000 0.000 0.975 51 G CA 0.735 45.839 45.100 0.007 0.000 0.642 51 G HN 0.733 nan 8.290 nan 0.000 0.536 52 K N -0.049 120.353 120.400 0.004 0.000 2.203 52 K HA 0.626 4.946 4.320 0.001 0.000 0.251 52 K C 0.088 176.678 176.600 -0.016 0.000 0.944 52 K CA -0.975 55.310 56.287 -0.004 0.000 0.829 52 K CB 2.047 34.554 32.500 0.012 0.000 1.125 52 K HN 0.108 nan 8.250 nan 0.000 0.430 53 L N 3.186 124.372 121.223 -0.061 0.000 2.342 53 L HA 0.187 4.528 4.340 0.001 0.000 0.285 53 L C 0.501 177.372 176.870 0.002 0.000 1.095 53 L CA 0.052 54.811 54.840 -0.134 0.000 0.843 53 L CB 0.046 41.876 42.059 -0.381 0.000 1.201 53 L HN 0.349 nan 8.230 nan 0.000 0.445 54 K N 3.248 123.700 120.400 0.086 0.000 2.139 54 K HA 0.567 4.887 4.320 0.001 0.000 0.243 54 K C -0.771 175.969 176.600 0.233 0.000 0.983 54 K CA -0.707 55.666 56.287 0.144 0.000 0.890 54 K CB 2.449 35.021 32.500 0.121 0.000 1.090 54 K HN 0.474 nan 8.250 nan 0.000 0.445 55 E N 0.013 120.360 120.200 0.245 0.000 2.321 55 E HA 0.475 4.825 4.350 0.001 0.000 0.278 55 E C -2.091 174.653 176.600 0.241 0.000 0.902 55 E CA -0.683 55.882 56.400 0.275 0.000 0.758 55 E CB 1.904 31.816 29.700 0.354 0.000 1.213 55 E HN 0.624 nan 8.360 nan 0.000 0.426 56 A N 4.054 126.994 122.820 0.199 0.000 2.319 56 A HA 0.637 4.958 4.320 0.001 0.000 0.310 56 A C -1.581 176.109 177.584 0.177 0.000 1.152 56 A CA -0.574 51.584 52.037 0.202 0.000 0.783 56 A CB 0.691 19.799 19.000 0.180 0.000 1.184 56 A HN 0.430 nan 8.150 nan 0.000 0.474 57 L N 1.634 122.975 121.223 0.195 0.000 2.344 57 L HA 0.655 4.995 4.340 0.001 0.000 0.272 57 L C -0.600 176.356 176.870 0.144 0.000 1.035 57 L CA -0.393 54.525 54.840 0.130 0.000 0.807 57 L CB 1.391 43.509 42.059 0.098 0.000 1.237 57 L HN 0.676 nan 8.230 nan 0.000 0.442 58 Y N 1.142 121.372 120.300 -0.117 0.000 2.433 58 Y HA 0.584 5.134 4.550 0.001 0.000 0.337 58 Y C -1.267 174.431 175.900 -0.336 0.000 1.026 58 Y CA -0.604 57.313 58.100 -0.305 0.000 1.037 58 Y CB 1.236 39.540 38.460 -0.259 0.000 1.245 58 Y HN 0.697 nan 8.280 nan 0.000 0.443 59 H N 4.413 122.704 119.070 -1.300 0.000 2.768 59 H HA 0.547 5.104 4.556 0.001 0.000 0.371 59 H C -1.918 172.656 175.328 -1.257 0.000 1.151 59 H CA -0.794 54.586 56.048 -1.113 0.000 1.165 59 H CB 2.022 30.940 29.762 -1.406 0.000 1.722 59 H HN 0.634 nan 8.280 nan 0.000 0.543 60 Y N 0.695 120.416 120.300 -0.964 0.000 2.544 60 Y HA 0.364 4.914 4.550 0.001 0.000 0.342 60 Y C -1.708 173.742 175.900 -0.751 0.000 1.062 60 Y CA -1.099 56.539 58.100 -0.769 0.000 1.023 60 Y CB 2.072 40.189 38.460 -0.572 0.000 1.308 60 Y HN 0.648 nan 8.280 nan 0.000 0.457 61 D N 6.939 126.615 120.400 -1.208 0.000 2.462 61 D HA 0.402 5.043 4.640 0.001 0.000 0.245 61 D C -2.089 173.501 176.300 -1.183 0.000 1.122 61 D CA -2.563 50.854 54.000 -0.972 0.000 0.864 61 D CB 2.293 42.755 40.800 -0.563 0.000 1.098 61 D HN 0.285 nan 8.370 nan 0.000 0.541 62 P HA -0.236 nan 4.420 nan 0.000 0.215 62 P C 1.268 178.375 177.300 -0.322 0.000 1.157 62 P CA 1.317 64.104 63.100 -0.521 0.000 0.874 62 P CB 0.469 32.080 31.700 -0.149 0.000 0.790 63 K N 0.586 120.839 120.400 -0.245 0.000 1.987 63 K HA -0.166 4.154 4.320 0.001 0.000 0.216 63 K C 2.047 178.565 176.600 -0.136 0.000 1.051 63 K CA 2.981 59.183 56.287 -0.142 0.000 0.942 63 K CB -1.562 30.877 32.500 -0.102 0.000 0.722 63 K HN 0.237 nan 8.250 nan 0.000 0.444 64 T N -3.244 111.205 114.554 -0.174 0.000 3.067 64 T HA 0.039 4.389 4.350 0.001 0.000 0.257 64 T C 1.063 175.688 174.700 -0.125 0.000 1.105 64 T CA 0.847 62.873 62.100 -0.123 0.000 1.104 64 T CB -0.128 68.680 68.868 -0.100 0.000 0.925 64 T HN 0.519 nan 8.240 nan 0.000 0.498 65 Q N -0.177 119.480 119.800 -0.238 0.000 2.342 65 Q HA -0.157 4.184 4.340 0.001 0.000 0.196 65 Q C -0.893 175.079 176.000 -0.046 0.000 0.629 65 Q CA 0.956 56.699 55.803 -0.100 0.000 1.365 65 Q CB -1.967 26.797 28.738 0.044 0.000 1.406 65 Q HN 0.579 nan 8.270 nan 0.000 0.840 66 D N 0.312 120.625 120.400 -0.145 0.000 2.423 66 D HA 0.338 4.979 4.640 0.001 0.000 0.238 66 D C -0.016 176.259 176.300 -0.042 0.000 1.142 66 D CA 1.581 55.551 54.000 -0.049 0.000 0.884 66 D CB 1.082 41.854 40.800 -0.046 0.000 1.199 66 D HN 0.204 nan 8.370 nan 0.000 0.438 67 T N 1.120 115.714 114.554 0.066 0.000 3.435 67 T HA 0.509 4.860 4.350 0.001 0.000 0.344 67 T C -1.516 173.221 174.700 0.063 0.000 1.211 67 T CA -0.837 61.234 62.100 -0.047 0.000 1.104 67 T CB -0.235 68.644 68.868 0.017 0.000 1.196 67 T HN 0.235 nan 8.240 nan 0.000 0.471 68 F N 2.648 122.446 119.950 -0.254 0.000 2.579 68 F HA 0.931 5.459 4.527 0.001 0.000 0.324 68 F C -1.647 174.010 175.800 -0.238 0.000 1.058 68 F CA -1.518 56.413 58.000 -0.116 0.000 0.944 68 F CB 0.817 39.771 39.000 -0.076 0.000 1.245 68 F HN 0.488 nan 8.300 nan 0.000 0.477 69 Y N -0.462 119.987 120.300 0.248 0.000 2.562 69 Y HA 0.619 5.169 4.550 0.001 0.000 0.343 69 Y C -0.566 175.481 175.900 0.245 0.000 1.025 69 Y CA -0.984 57.239 58.100 0.204 0.000 1.082 69 Y CB 1.872 40.448 38.460 0.192 0.000 1.264 69 Y HN 0.600 nan 8.280 nan 0.000 0.478 70 D N 0.238 120.866 120.400 0.381 0.000 2.655 70 D HA 0.597 5.238 4.640 0.001 0.000 0.229 70 D C -1.662 174.832 176.300 0.322 0.000 1.229 70 D CA -0.354 53.854 54.000 0.347 0.000 0.807 70 D CB 3.160 44.144 40.800 0.308 0.000 1.514 70 D HN 0.226 nan 8.370 nan 0.000 0.444 71 V N 0.890 120.992 119.914 0.313 0.000 2.709 71 V HA 0.587 4.707 4.120 0.001 0.000 0.308 71 V C -0.326 175.938 176.094 0.283 0.000 1.062 71 V CA -0.461 61.997 62.300 0.264 0.000 0.901 71 V CB 2.101 34.042 31.823 0.197 0.000 1.003 71 V HN 0.534 nan 8.190 nan 0.000 0.425 72 S N 2.005 117.864 115.700 0.264 0.000 2.632 72 S HA 0.606 5.076 4.470 0.001 0.000 0.289 72 S C -1.054 173.647 174.600 0.168 0.000 1.115 72 S CA -0.753 57.588 58.200 0.236 0.000 0.889 72 S CB 2.375 65.734 63.200 0.266 0.000 1.116 72 S HN 0.780 nan 8.310 nan 0.000 0.486 73 E N 1.521 121.794 120.200 0.121 0.000 2.176 73 E HA 0.487 4.838 4.350 0.001 0.000 0.267 73 E C -1.418 175.229 176.600 0.078 0.000 0.893 73 E CA -0.435 56.016 56.400 0.086 0.000 0.761 73 E CB 0.962 30.696 29.700 0.056 0.000 1.133 73 E HN 0.414 nan 8.360 nan 0.000 0.409 74 L N 2.823 124.095 121.223 0.082 0.000 2.334 74 L HA 0.416 4.756 4.340 0.001 0.000 0.275 74 L C -0.140 176.782 176.870 0.086 0.000 1.036 74 L CA -0.821 54.081 54.840 0.104 0.000 0.807 74 L CB 1.324 43.474 42.059 0.150 0.000 1.231 74 L HN 0.350 nan 8.230 nan 0.000 0.438 75 Q N 1.632 121.484 119.800 0.087 0.000 2.322 75 Q HA 0.319 4.659 4.340 0.001 0.000 0.265 75 Q C -0.907 175.130 176.000 0.061 0.000 0.985 75 Q CA -0.548 55.281 55.803 0.043 0.000 0.849 75 Q CB 2.505 31.230 28.738 -0.022 0.000 1.274 75 Q HN 0.483 nan 8.270 nan 0.000 0.449 76 E N 3.500 123.724 120.200 0.040 0.000 2.052 76 E HA -0.010 4.340 4.350 0.001 0.000 0.283 76 E C 0.147 176.603 176.600 -0.240 0.000 1.071 76 E CA -0.121 56.174 56.400 -0.176 0.000 0.851 76 E CB 0.622 30.292 29.700 -0.051 0.000 1.066 76 E HN 0.540 nan 8.360 nan 0.000 0.396 77 E N 2.544 122.551 120.200 -0.321 0.000 2.106 77 E HA -0.075 4.276 4.350 0.001 0.000 0.192 77 E C 0.534 177.007 176.600 -0.213 0.000 0.984 77 E CA 0.942 57.208 56.400 -0.224 0.000 0.806 77 E CB 0.058 29.631 29.700 -0.212 0.000 0.750 77 E HN 0.558 nan 8.360 nan 0.000 0.458 78 S N -0.952 114.566 115.700 -0.304 0.000 2.615 78 S HA 0.353 4.824 4.470 0.001 0.000 0.268 78 S C -3.144 171.285 174.600 -0.285 0.000 1.146 78 S CA -1.558 56.512 58.200 -0.217 0.000 0.818 78 S CB 1.558 64.661 63.200 -0.161 0.000 1.111 78 S HN -0.283 nan 8.310 nan 0.000 0.465 79 P HA 0.343 nan 4.420 nan 0.000 0.262 79 P C 1.048 178.278 177.300 -0.118 0.000 1.199 79 P CA 1.829 64.939 63.100 0.017 0.000 0.763 79 P CB -0.013 31.771 31.700 0.140 0.000 0.790 80 G N 2.297 110.946 108.800 -0.252 0.000 2.176 80 G HA2 -0.261 3.699 3.960 0.001 0.000 0.253 80 G HA3 -0.261 3.699 3.960 0.001 0.000 0.253 80 G C 0.117 174.677 174.900 -0.566 0.000 0.979 80 G CA -0.168 44.539 45.100 -0.655 0.000 0.641 80 G HN 0.562 nan 8.290 nan 0.000 0.530 81 K N -0.003 119.895 120.400 -0.837 0.000 2.502 81 K HA 0.660 4.980 4.320 0.001 0.000 0.254 81 K C -1.204 174.745 176.600 -1.086 0.000 0.947 81 K CA -0.677 55.187 56.287 -0.705 0.000 0.834 81 K CB 1.108 33.370 32.500 -0.398 0.000 1.112 81 K HN 0.194 nan 8.250 nan 0.000 0.427 82 Y N -0.093 119.890 120.300 -0.528 0.000 2.545 82 Y HA 0.386 4.936 4.550 0.001 0.000 0.348 82 Y C 0.175 175.934 175.900 -0.235 0.000 1.002 82 Y CA -0.928 56.929 58.100 -0.405 0.000 1.039 82 Y CB 2.529 40.683 38.460 -0.510 0.000 1.271 82 Y HN 0.291 nan 8.280 nan 0.000 0.467 83 T N 2.039 116.612 114.554 0.032 0.000 2.797 83 T HA 0.777 5.127 4.350 0.001 0.000 0.279 83 T C -0.994 173.722 174.700 0.027 0.000 0.991 83 T CA -0.621 61.499 62.100 0.034 0.000 0.979 83 T CB 0.737 69.566 68.868 -0.066 0.000 0.943 83 T HN 0.708 nan 8.240 nan 0.000 0.444 84 A N 3.894 126.678 122.820 -0.060 0.000 2.335 84 A HA 0.649 4.970 4.320 0.001 0.000 0.304 84 A C -0.406 177.162 177.584 -0.026 0.000 1.118 84 A CA -0.844 51.094 52.037 -0.165 0.000 0.757 84 A CB 0.448 19.070 19.000 -0.630 0.000 1.188 84 A HN 0.826 nan 8.150 nan 0.000 0.460 85 N N 2.015 120.737 118.700 0.036 0.000 2.462 85 N HA 0.533 5.274 4.740 0.001 0.000 0.242 85 N C -0.495 175.055 175.510 0.067 0.000 1.010 85 N CA -0.161 52.903 53.050 0.023 0.000 0.939 85 N CB 0.507 38.975 38.487 -0.031 0.000 1.127 85 N HN 0.623 nan 8.380 nan 0.000 0.509 86 F N 0.637 120.652 119.950 0.108 0.000 2.411 86 F HA 0.651 5.178 4.527 0.001 0.000 0.324 86 F C 0.099 175.983 175.800 0.140 0.000 1.086 86 F CA -1.132 56.965 58.000 0.161 0.000 1.028 86 F CB 0.858 40.027 39.000 0.281 0.000 1.284 86 F HN 0.136 nan 8.300 nan 0.000 0.501 87 K N 0.858 121.470 120.400 0.354 0.000 2.464 87 K HA 0.424 4.745 4.320 0.001 0.000 0.253 87 K C -1.427 175.362 176.600 0.316 0.000 0.933 87 K CA -1.077 55.352 56.287 0.236 0.000 0.801 87 K CB 2.365 34.943 32.500 0.131 0.000 1.271 87 K HN 0.575 nan 8.250 nan 0.000 0.430 88 K N 2.055 122.614 120.400 0.264 0.000 2.298 88 K HA 0.226 4.547 4.320 0.001 0.000 0.280 88 K C -0.150 176.568 176.600 0.198 0.000 1.032 88 K CA -0.335 56.100 56.287 0.246 0.000 0.958 88 K CB 1.184 33.785 32.500 0.168 0.000 0.978 88 K HN 0.610 nan 8.250 nan 0.000 0.472 89 V N -0.370 119.679 119.914 0.225 0.000 3.141 89 V HA 0.500 4.620 4.120 0.001 0.000 0.312 89 V C -0.398 175.791 176.094 0.158 0.000 1.157 89 V CA -1.097 61.300 62.300 0.161 0.000 1.041 89 V CB 1.970 33.877 31.823 0.139 0.000 1.071 89 V HN 0.574 nan 8.190 nan 0.000 0.441 90 E N 0.877 121.118 120.200 0.069 0.000 2.280 90 E HA 0.243 4.594 4.350 0.001 0.000 0.264 90 E C 0.738 177.241 176.600 -0.162 0.000 1.064 90 E CA -0.210 56.203 56.400 0.022 0.000 0.900 90 E CB 1.573 31.282 29.700 0.014 0.000 1.123 90 E HN 0.887 nan 8.360 nan 0.000 0.418 91 K N 0.629 120.824 120.400 -0.341 0.000 2.442 91 K HA -0.194 4.127 4.320 0.001 0.000 0.199 91 K C 0.664 177.071 176.600 -0.322 0.000 1.044 91 K CA 1.946 57.825 56.287 -0.679 0.000 0.941 91 K CB -0.146 32.034 32.500 -0.533 0.000 0.759 91 K HN 0.266 nan 8.250 nan 0.000 0.472 92 N N -0.839 117.764 118.700 -0.162 0.000 2.254 92 N HA 0.137 4.877 4.740 0.001 0.000 0.190 92 N C 1.016 176.495 175.510 -0.050 0.000 1.107 92 N CA 0.333 53.332 53.050 -0.085 0.000 0.869 92 N CB 1.045 39.504 38.487 -0.048 0.000 0.983 92 N HN 0.337 nan 8.380 nan 0.000 0.487 93 G N -0.611 108.163 108.800 -0.044 0.000 2.184 93 G HA2 -0.245 3.715 3.960 0.001 0.000 0.206 93 G HA3 -0.245 3.715 3.960 0.001 0.000 0.206 93 G C -0.688 174.224 174.900 0.021 0.000 0.995 93 G CA -0.468 44.633 45.100 0.001 0.000 0.651 93 G HN 0.317 nan 8.290 nan 0.000 0.511 94 N N 0.969 119.678 118.700 0.015 0.000 2.475 94 N HA 0.375 5.115 4.740 0.001 0.000 0.267 94 N C 0.594 176.131 175.510 0.045 0.000 1.169 94 N CA 0.071 53.136 53.050 0.026 0.000 0.947 94 N CB 1.557 40.056 38.487 0.020 0.000 1.061 94 N HN 0.172 nan 8.380 nan 0.000 0.466 95 V N 3.791 123.733 119.914 0.046 0.000 2.521 95 V HA 0.001 4.122 4.120 0.001 0.000 0.286 95 V C 1.437 177.563 176.094 0.052 0.000 1.034 95 V CA 0.362 62.697 62.300 0.057 0.000 1.045 95 V CB 0.559 32.410 31.823 0.048 0.000 0.974 95 V HN 0.639 nan 8.190 nan 0.000 0.480 96 K N 3.484 123.923 120.400 0.065 0.000 2.225 96 K HA 0.253 4.573 4.320 0.001 0.000 0.204 96 K C -0.137 176.489 176.600 0.044 0.000 1.047 96 K CA 0.470 56.789 56.287 0.053 0.000 0.970 96 K CB 0.485 33.024 32.500 0.065 0.000 0.939 96 K HN 0.464 nan 8.250 nan 0.000 0.472 97 V N 3.048 122.997 119.914 0.058 0.000 2.340 97 V HA 0.116 4.237 4.120 0.001 0.000 0.277 97 V C -0.556 175.561 176.094 0.039 0.000 1.017 97 V CA -0.950 61.375 62.300 0.042 0.000 0.820 97 V CB 1.029 32.881 31.823 0.048 0.000 1.028 97 V HN 0.167 nan 8.190 nan 0.000 0.436 98 D N 2.346 122.758 120.400 0.020 0.000 2.325 98 D HA 0.057 4.697 4.640 0.001 0.000 0.237 98 D C 0.286 176.571 176.300 -0.024 0.000 1.328 98 D CA 0.189 54.196 54.000 0.010 0.000 0.918 98 D CB 1.222 42.025 40.800 0.005 0.000 1.156 98 D HN 0.248 nan 8.370 nan 0.000 0.485 99 V N 0.538 120.434 119.914 -0.030 0.000 2.585 99 V HA 0.301 4.422 4.120 0.001 0.000 0.296 99 V C 0.677 176.724 176.094 -0.078 0.000 1.035 99 V CA 0.463 62.719 62.300 -0.073 0.000 1.084 99 V CB 0.787 32.584 31.823 -0.042 0.000 0.953 99 V HN 0.712 nan 8.190 nan 0.000 0.483 100 T N 0.789 115.272 114.554 -0.119 0.000 2.933 100 T HA 0.305 4.655 4.350 0.001 0.000 0.305 100 T C 0.819 175.479 174.700 -0.067 0.000 1.092 100 T CA -0.037 62.016 62.100 -0.078 0.000 1.008 100 T CB 1.851 70.679 68.868 -0.067 0.000 1.102 100 T HN 0.379 nan 8.240 nan 0.000 0.469 101 S N 2.307 117.988 115.700 -0.032 0.000 2.372 101 S HA -0.044 4.426 4.470 0.001 0.000 0.227 101 S C 2.075 176.716 174.600 0.068 0.000 1.044 101 S CA 2.136 60.330 58.200 -0.010 0.000 1.050 101 S CB -0.903 62.289 63.200 -0.015 0.000 0.901 101 S HN 1.031 nan 8.310 nan 0.000 0.447 102 G N 0.748 109.596 108.800 0.079 0.000 2.956 102 G HA2 0.026 3.986 3.960 0.001 0.000 0.207 102 G HA3 0.026 3.986 3.960 0.001 0.000 0.207 102 G C -0.001 174.995 174.900 0.160 0.000 1.162 102 G CA -0.134 45.062 45.100 0.159 0.000 0.796 102 G HN 0.314 nan 8.290 nan 0.000 0.527 103 N N 0.179 118.924 118.700 0.075 0.000 2.518 103 N HA 0.514 5.255 4.740 0.001 0.000 0.254 103 N C -1.170 174.299 175.510 -0.068 0.000 0.979 103 N CA -0.580 52.421 53.050 -0.082 0.000 0.930 103 N CB 1.150 39.408 38.487 -0.381 0.000 1.152 103 N HN 0.448 nan 8.380 nan 0.000 0.505 104 Y N -0.060 120.378 120.300 0.230 0.000 2.677 104 Y HA 0.626 5.176 4.550 0.001 0.000 0.334 104 Y C -1.909 174.332 175.900 0.568 0.000 1.196 104 Y CA -1.604 56.702 58.100 0.343 0.000 1.059 104 Y CB 0.726 39.223 38.460 0.061 0.000 1.315 104 Y HN 0.314 nan 8.280 nan 0.000 0.455 105 Y N -0.576 120.059 120.300 0.558 0.000 2.492 105 Y HA 0.864 5.414 4.550 0.001 0.000 0.346 105 Y C -1.082 175.092 175.900 0.457 0.000 0.997 105 Y CA -1.069 57.235 58.100 0.340 0.000 1.025 105 Y CB 1.797 40.361 38.460 0.172 0.000 1.263 105 Y HN 0.843 nan 8.280 nan 0.000 0.454 106 T N 1.674 116.554 114.554 0.544 0.000 2.888 106 T HA 0.807 5.158 4.350 0.001 0.000 0.284 106 T C -1.030 173.976 174.700 0.510 0.000 1.017 106 T CA -0.623 61.730 62.100 0.422 0.000 1.022 106 T CB 1.663 70.711 68.868 0.299 0.000 1.013 106 T HN 0.934 nan 8.240 nan 0.000 0.465 107 F N -1.209 118.906 119.950 0.276 0.000 2.631 107 F HA 0.758 5.286 4.527 0.001 0.000 0.308 107 F C -1.162 174.749 175.800 0.185 0.000 1.097 107 F CA -1.079 57.055 58.000 0.223 0.000 0.952 107 F CB 1.256 40.399 39.000 0.239 0.000 1.307 107 F HN 0.626 nan 8.300 nan 0.000 0.450 108 T N 2.041 116.737 114.554 0.237 0.000 2.792 108 T HA 0.563 4.913 4.350 0.001 0.000 0.280 108 T C -0.792 173.960 174.700 0.087 0.000 0.990 108 T CA -0.769 61.359 62.100 0.048 0.000 0.960 108 T CB 1.568 70.474 68.868 0.062 0.000 0.939 108 T HN 0.611 nan 8.240 nan 0.000 0.439 109 V N 5.084 124.909 119.914 -0.149 0.000 2.372 109 V HA 0.138 4.258 4.120 0.001 0.000 0.261 109 V C 1.198 177.203 176.094 -0.149 0.000 1.055 109 V CA -0.179 61.973 62.300 -0.248 0.000 0.930 109 V CB -0.074 31.279 31.823 -0.783 0.000 1.031 109 V HN 0.949 nan 8.190 nan 0.000 0.479 110 M N 3.739 123.362 119.600 0.038 0.000 2.334 110 M HA 0.154 4.634 4.480 0.001 0.000 0.266 110 M C 0.304 176.715 176.300 0.185 0.000 1.082 110 M CA 1.506 56.873 55.300 0.110 0.000 1.141 110 M CB 0.221 32.933 32.600 0.187 0.000 1.380 110 M HN 0.618 nan 8.290 nan 0.000 0.440 111 Y N -0.358 119.974 120.300 0.053 0.000 2.552 111 Y HA 0.630 5.180 4.550 0.001 0.000 0.337 111 Y C -1.893 174.077 175.900 0.116 0.000 1.094 111 Y CA -1.349 56.804 58.100 0.089 0.000 1.028 111 Y CB 1.536 40.041 38.460 0.074 0.000 1.321 111 Y HN -0.034 nan 8.280 nan 0.000 0.456 112 A N 4.149 126.511 122.820 -0.763 0.000 2.565 112 A HA 0.625 4.946 4.320 0.001 0.000 0.298 112 A C -1.932 175.402 177.584 -0.417 0.000 1.062 112 A CA -0.244 51.610 52.037 -0.305 0.000 0.723 112 A CB 1.221 20.329 19.000 0.181 0.000 1.282 112 A HN 0.833 nan 8.150 nan 0.000 0.400 113 D N -0.104 120.263 120.400 -0.055 0.000 2.867 113 D HA 0.433 5.074 4.640 0.001 0.000 0.308 113 D C -0.044 176.371 176.300 0.192 0.000 1.202 113 D CA -0.192 53.830 54.000 0.038 0.000 1.035 113 D CB -0.035 40.813 40.800 0.080 0.000 1.427 113 D HN 0.205 nan 8.370 nan 0.000 0.570 114 D N -1.683 118.790 120.400 0.122 0.000 2.351 114 D HA 0.022 4.662 4.640 0.001 0.000 0.216 114 D C 0.764 177.095 176.300 0.051 0.000 0.968 114 D CA 1.700 55.742 54.000 0.070 0.000 0.899 114 D CB 0.196 41.013 40.800 0.028 0.000 0.907 114 D HN 0.338 nan 8.370 nan 0.000 0.514 115 S N -2.279 113.520 115.700 0.165 0.000 2.800 115 S HA 0.154 4.625 4.470 0.001 0.000 0.266 115 S C 0.214 175.039 174.600 0.374 0.000 1.029 115 S CA -0.366 57.928 58.200 0.156 0.000 1.302 115 S CB 0.242 63.495 63.200 0.087 0.000 1.212 115 S HN 0.068 nan 8.310 nan 0.000 0.683 116 S N 0.441 116.430 115.700 0.481 0.000 2.618 116 S HA 0.962 5.432 4.470 0.001 0.000 0.277 116 S C -0.761 174.051 174.600 0.353 0.000 1.138 116 S CA -0.409 58.056 58.200 0.441 0.000 0.844 116 S CB 1.579 64.965 63.200 0.311 0.000 1.127 116 S HN 1.581 nan 8.310 nan 0.000 0.474 117 A N 0.305 123.238 122.820 0.189 0.000 2.599 117 A HA 0.730 5.050 4.320 0.001 0.000 0.294 117 A C -2.140 175.517 177.584 0.122 0.000 1.055 117 A CA -0.655 51.437 52.037 0.090 0.000 0.683 117 A CB 1.239 20.027 19.000 -0.353 0.000 1.278 117 A HN 1.590 nan 8.150 nan 0.000 0.412 118 L N 2.027 123.366 121.223 0.193 0.000 2.381 118 L HA 0.910 5.250 4.340 0.001 0.000 0.274 118 L C -0.877 176.110 176.870 0.194 0.000 0.988 118 L CA -0.393 54.573 54.840 0.211 0.000 0.824 118 L CB 1.369 43.571 42.059 0.238 0.000 1.263 118 L HN 0.853 nan 8.230 nan 0.000 0.410 119 I N 0.821 121.514 120.570 0.205 0.000 2.934 119 I HA 0.578 4.749 4.170 0.001 0.000 0.306 119 I C -1.169 175.110 176.117 0.271 0.000 1.110 119 I CA -0.627 60.795 61.300 0.203 0.000 1.019 119 I CB 2.074 40.140 38.000 0.110 0.000 1.227 119 I HN 0.705 nan 8.210 nan 0.000 0.434 120 H N 2.353 121.511 119.070 0.147 0.000 2.469 120 H HA 0.580 5.137 4.556 0.001 0.000 0.342 120 H C -1.718 173.619 175.328 0.016 0.000 1.115 120 H CA -0.316 55.698 56.048 -0.057 0.000 1.204 120 H CB 2.111 31.790 29.762 -0.139 0.000 1.492 120 H HN 0.842 nan 8.280 nan 0.000 0.499 121 T N 4.209 118.304 114.554 -0.765 0.000 2.916 121 T HA 0.350 4.700 4.350 0.001 0.000 0.298 121 T C -1.433 172.948 174.700 -0.531 0.000 1.031 121 T CA -0.501 61.347 62.100 -0.420 0.000 0.993 121 T CB 0.309 69.038 68.868 -0.232 0.000 1.045 121 T HN 0.706 nan 8.240 nan 0.000 0.454 122 c N 6.851 125.341 118.600 -0.185 0.000 2.340 122 c HA 0.805 5.376 4.570 0.001 0.000 0.323 122 c C -0.620 173.518 174.090 0.080 0.000 1.260 122 c CA -0.911 55.381 56.329 -0.062 0.000 1.464 122 c CB -0.532 42.036 42.510 0.096 0.000 2.156 122 c HN 0.921 nan 8.230 nan 0.000 0.476 123 L N 6.084 127.295 121.223 -0.021 0.000 2.275 123 L HA 0.568 4.909 4.340 0.001 0.000 0.288 123 L C -0.624 176.196 176.870 -0.083 0.000 1.046 123 L CA 0.487 55.331 54.840 0.007 0.000 0.805 123 L CB 0.559 42.570 42.059 -0.080 0.000 1.193 123 L HN 0.787 nan 8.230 nan 0.000 0.426 124 H N 4.614 123.571 119.070 -0.189 0.000 2.638 124 H HA 0.530 5.086 4.556 0.001 0.000 0.317 124 H C -0.878 174.379 175.328 -0.118 0.000 1.006 124 H CA -0.389 55.457 56.048 -0.338 0.000 1.222 124 H CB 0.954 30.073 29.762 -1.073 0.000 1.419 124 H HN 0.368 nan 8.280 nan 0.000 0.489 125 K N 2.490 122.902 120.400 0.019 0.000 2.579 125 K HA 0.355 4.676 4.320 0.001 0.000 0.250 125 K C -0.010 176.609 176.600 0.033 0.000 0.952 125 K CA -0.103 56.231 56.287 0.079 0.000 0.857 125 K CB 1.657 34.209 32.500 0.088 0.000 1.123 125 K HN 1.008 nan 8.250 nan 0.000 0.433 126 G N 3.596 112.425 108.800 0.047 0.000 2.171 126 G HA2 -0.256 3.704 3.960 0.001 0.000 0.238 126 G HA3 -0.256 3.704 3.960 0.001 0.000 0.238 126 G C 0.293 175.227 174.900 0.056 0.000 1.039 126 G CA 0.199 45.321 45.100 0.036 0.000 0.759 126 G HN 0.804 nan 8.290 nan 0.000 0.501 127 N N -1.720 117.046 118.700 0.110 0.000 2.732 127 N HA -0.177 4.563 4.740 0.001 0.000 0.250 127 N C 0.839 176.433 175.510 0.139 0.000 1.097 127 N CA 2.228 55.387 53.050 0.182 0.000 0.812 127 N CB -0.497 38.068 38.487 0.130 0.000 1.148 127 N HN 1.004 nan 8.380 nan 0.000 0.572 128 K N -0.043 120.375 120.400 0.029 0.000 2.526 128 K HA 0.355 4.675 4.320 0.001 0.000 0.256 128 K C -0.895 175.528 176.600 -0.295 0.000 1.035 128 K CA -0.456 55.786 56.287 -0.075 0.000 1.011 128 K CB 0.673 33.136 32.500 -0.062 0.000 1.343 128 K HN -0.158 nan 8.250 nan 0.000 0.510 129 D N 1.230 121.454 120.400 -0.292 0.000 2.575 129 D HA 0.223 4.863 4.640 0.001 0.000 0.250 129 D C -0.350 175.813 176.300 -0.229 0.000 1.279 129 D CA -0.245 53.509 54.000 -0.410 0.000 0.925 129 D CB 1.650 42.241 40.800 -0.347 0.000 1.261 129 D HN 0.304 nan 8.370 nan 0.000 0.567 130 L N 1.962 123.060 121.223 -0.209 0.000 2.612 130 L HA 0.314 4.655 4.340 0.001 0.000 0.230 130 L C 1.252 178.042 176.870 -0.135 0.000 1.140 130 L CA 0.575 55.327 54.840 -0.146 0.000 0.896 130 L CB -0.466 41.514 42.059 -0.133 0.000 1.065 130 L HN 0.710 nan 8.230 nan 0.000 0.447 131 G N -0.946 107.770 108.800 -0.139 0.000 2.756 131 G HA2 -0.212 3.749 3.960 0.001 0.000 0.678 131 G HA3 -0.212 3.749 3.960 0.001 0.000 0.678 131 G C -0.724 174.111 174.900 -0.108 0.000 1.349 131 G CA -0.863 44.176 45.100 -0.102 0.000 0.847 131 G HN 0.014 nan 8.290 nan 0.000 0.548 132 D N -0.789 119.568 120.400 -0.072 0.000 2.423 132 D HA 0.527 5.167 4.640 0.001 0.000 0.238 132 D C 0.360 176.558 176.300 -0.169 0.000 1.142 132 D CA 0.861 54.802 54.000 -0.099 0.000 0.884 132 D CB 1.400 42.207 40.800 0.011 0.000 1.199 132 D HN 0.903 nan 8.370 nan 0.000 0.438 133 L N 2.572 123.602 121.223 -0.322 0.000 2.705 133 L HA 0.259 4.599 4.340 0.001 0.000 0.260 133 L C -2.019 174.675 176.870 -0.293 0.000 0.921 133 L CA -0.503 54.196 54.840 -0.234 0.000 0.948 133 L CB 1.110 43.039 42.059 -0.217 0.000 1.427 133 L HN 0.267 nan 8.230 nan 0.000 0.432 134 Y N 3.418 123.704 120.300 -0.023 0.000 2.377 134 Y HA 0.858 5.408 4.550 0.001 0.000 0.339 134 Y C 0.301 176.279 175.900 0.131 0.000 1.011 134 Y CA -0.290 57.860 58.100 0.083 0.000 1.093 134 Y CB 2.270 40.805 38.460 0.125 0.000 1.201 134 Y HN 0.716 nan 8.280 nan 0.000 0.455 135 A N 2.274 125.307 122.820 0.355 0.000 2.393 135 A HA 0.762 5.082 4.320 0.001 0.000 0.306 135 A C -1.598 176.181 177.584 0.326 0.000 1.050 135 A CA -0.744 51.487 52.037 0.323 0.000 0.724 135 A CB 1.033 20.119 19.000 0.144 0.000 1.248 135 A HN 0.495 nan 8.150 nan 0.000 0.424 136 V N 3.448 123.573 119.914 0.352 0.000 2.407 136 V HA 0.411 4.532 4.120 0.001 0.000 0.278 136 V C -0.101 176.113 176.094 0.200 0.000 1.037 136 V CA -0.074 62.381 62.300 0.258 0.000 0.900 136 V CB 0.720 32.708 31.823 0.274 0.000 0.983 136 V HN 0.716 nan 8.190 nan 0.000 0.459 137 L N 4.660 125.962 121.223 0.131 0.000 2.330 137 L HA 0.708 5.048 4.340 0.001 0.000 0.271 137 L C -0.099 176.944 176.870 0.288 0.000 1.013 137 L CA -0.545 54.381 54.840 0.144 0.000 0.816 137 L CB 1.767 43.753 42.059 -0.121 0.000 1.287 137 L HN 0.572 nan 8.230 nan 0.000 0.435 138 N N 0.352 119.310 118.700 0.430 0.000 2.331 138 N HA 0.277 5.018 4.740 0.001 0.000 0.280 138 N C -0.014 175.755 175.510 0.431 0.000 1.155 138 N CA -0.616 52.694 53.050 0.433 0.000 0.822 138 N CB 2.607 41.239 38.487 0.241 0.000 1.619 138 N HN 0.524 nan 8.380 nan 0.000 0.476 139 R N 1.022 121.654 120.500 0.220 0.000 2.280 139 R HA 0.060 4.400 4.340 0.001 0.000 0.207 139 R C -0.390 175.991 176.300 0.135 0.000 1.043 139 R CA 0.682 56.784 56.100 0.003 0.000 1.006 139 R CB -0.619 29.555 30.300 -0.211 0.000 0.885 139 R HN 0.508 nan 8.270 nan 0.000 0.467 140 N N 0.212 118.964 118.700 0.087 0.000 2.342 140 N HA 0.071 4.812 4.740 0.001 0.000 0.293 140 N C 0.483 175.846 175.510 -0.244 0.000 1.026 140 N CA -0.406 52.590 53.050 -0.090 0.000 0.857 140 N CB 1.667 40.113 38.487 -0.069 0.000 1.256 140 N HN -0.094 nan 8.380 nan 0.000 0.484 141 K N 0.203 120.177 120.400 -0.711 0.000 2.365 141 K HA 0.042 4.363 4.320 0.001 0.000 0.199 141 K C -0.185 176.246 176.600 -0.281 0.000 1.045 141 K CA 1.143 56.987 56.287 -0.738 0.000 0.962 141 K CB 0.339 32.081 32.500 -1.263 0.000 0.759 141 K HN 0.411 nan 8.250 nan 0.000 0.469 142 D N 0.866 121.143 120.400 -0.205 0.000 2.368 142 D HA 0.032 4.673 4.640 0.001 0.000 0.218 142 D C -0.433 175.839 176.300 -0.046 0.000 1.112 142 D CA 0.207 54.149 54.000 -0.095 0.000 0.834 142 D CB 0.679 41.426 40.800 -0.088 0.000 0.953 142 D HN 0.123 nan 8.370 nan 0.000 0.505 143 T N 2.013 116.546 114.554 -0.035 0.000 2.767 143 T HA 0.200 4.550 4.350 0.001 0.000 0.288 143 T C 0.517 175.232 174.700 0.026 0.000 0.963 143 T CA -0.748 61.351 62.100 -0.001 0.000 1.019 143 T CB 1.199 70.072 68.868 0.009 0.000 0.923 143 T HN -0.034 nan 8.240 nan 0.000 0.468 144 N N 1.637 120.349 118.700 0.021 0.000 2.467 144 N HA 0.381 5.121 4.740 0.001 0.000 0.262 144 N C 0.045 175.561 175.510 0.010 0.000 1.234 144 N CA -0.522 52.547 53.050 0.032 0.000 0.952 144 N CB 0.474 38.970 38.487 0.016 0.000 1.158 144 N HN 0.732 nan 8.380 nan 0.000 0.463 145 A N 0.322 123.138 122.820 -0.007 0.000 2.492 145 A HA 0.461 4.781 4.320 0.001 0.000 0.254 145 A C 1.031 178.509 177.584 -0.177 0.000 1.091 145 A CA -0.061 51.916 52.037 -0.099 0.000 0.768 145 A CB -0.540 18.323 19.000 -0.229 0.000 1.028 145 A HN 0.642 nan 8.150 nan 0.000 0.498 146 G N 0.883 109.612 108.800 -0.118 0.000 2.588 146 G HA2 0.327 4.287 3.960 0.001 0.000 0.278 146 G HA3 0.327 4.287 3.960 0.001 0.000 0.278 146 G C 0.251 175.039 174.900 -0.186 0.000 1.307 146 G CA -0.137 44.892 45.100 -0.117 0.000 1.016 146 G HN 0.644 nan 8.290 nan 0.000 0.503 147 D N -0.643 119.669 120.400 -0.148 0.000 2.219 147 D HA -0.054 4.587 4.640 0.001 0.000 0.205 147 D C 2.342 178.522 176.300 -0.201 0.000 0.970 147 D CA 0.837 54.735 54.000 -0.171 0.000 0.851 147 D CB 0.202 40.932 40.800 -0.116 0.000 0.943 147 D HN 0.409 nan 8.370 nan 0.000 0.488 148 K N 0.519 120.806 120.400 -0.188 0.000 2.001 148 K HA -0.079 4.242 4.320 0.001 0.000 0.208 148 K C 2.337 178.595 176.600 -0.570 0.000 1.048 148 K CA 1.226 57.325 56.287 -0.313 0.000 0.932 148 K CB -0.366 32.040 32.500 -0.158 0.000 0.715 148 K HN 0.127 nan 8.250 nan 0.000 0.437 149 V N 0.231 119.884 119.914 -0.436 0.000 2.407 149 V HA -0.216 3.905 4.120 0.001 0.000 0.248 149 V C 1.848 177.738 176.094 -0.341 0.000 1.055 149 V CA 1.604 63.672 62.300 -0.386 0.000 1.049 149 V CB -0.579 31.183 31.823 -0.102 0.000 0.662 149 V HN 0.182 nan 8.190 nan 0.000 0.455 150 K N 0.963 121.134 120.400 -0.382 0.000 2.283 150 K HA 0.023 4.343 4.320 0.001 0.000 0.202 150 K C 2.148 178.584 176.600 -0.274 0.000 1.048 150 K CA 1.199 57.236 56.287 -0.417 0.000 0.948 150 K CB -0.507 31.660 32.500 -0.555 0.000 0.742 150 K HN 0.675 nan 8.250 nan 0.000 0.458 151 G N 0.638 109.277 108.800 -0.268 0.000 2.494 151 G HA2 -0.117 3.844 3.960 0.001 0.000 0.216 151 G HA3 -0.117 3.844 3.960 0.001 0.000 0.216 151 G C 1.518 176.312 174.900 -0.178 0.000 1.140 151 G CA 0.612 45.593 45.100 -0.198 0.000 0.801 151 G HN 0.294 nan 8.290 nan 0.000 0.536 152 A N 0.331 123.003 122.820 -0.247 0.000 1.929 152 A HA 0.176 4.497 4.320 0.001 0.000 0.216 152 A C 2.531 180.072 177.584 -0.072 0.000 1.176 152 A CA 1.439 53.383 52.037 -0.156 0.000 0.628 152 A CB -0.458 18.418 19.000 -0.207 0.000 0.816 152 A HN 0.190 nan 8.150 nan 0.000 0.444 153 V N -0.248 119.607 119.914 -0.099 0.000 2.295 153 V HA -0.238 3.883 4.120 0.001 0.000 0.246 153 V C 2.756 178.827 176.094 -0.039 0.000 1.049 153 V CA 2.544 64.808 62.300 -0.059 0.000 1.024 153 V CB -1.207 30.551 31.823 -0.108 0.000 0.648 153 V HN 0.588 nan 8.190 nan 0.000 0.447 154 T N 0.377 114.897 114.554 -0.057 0.000 2.746 154 T HA -0.156 4.194 4.350 0.001 0.000 0.267 154 T C 2.009 176.693 174.700 -0.027 0.000 1.039 154 T CA 1.574 63.652 62.100 -0.037 0.000 1.142 154 T CB -0.458 68.380 68.868 -0.051 0.000 0.866 154 T HN 0.570 nan 8.240 nan 0.000 0.444 155 A N 1.055 123.856 122.820 -0.031 0.000 2.076 155 A HA 0.188 4.508 4.320 0.001 0.000 0.220 155 A C 2.202 179.786 177.584 -0.001 0.000 1.160 155 A CA 1.555 53.585 52.037 -0.012 0.000 0.653 155 A CB -0.591 18.406 19.000 -0.005 0.000 0.801 155 A HN 0.502 nan 8.150 nan 0.000 0.455 156 A N -1.547 121.269 122.820 -0.007 0.000 2.379 156 A HA 0.468 4.789 4.320 0.001 0.000 0.236 156 A C 1.005 178.573 177.584 -0.028 0.000 1.272 156 A CA 0.787 52.818 52.037 -0.010 0.000 0.886 156 A CB -0.517 18.468 19.000 -0.024 0.000 0.962 156 A HN 0.916 nan 8.150 nan 0.000 0.504 157 S N -1.411 114.278 115.700 -0.017 0.000 3.635 157 S HA -0.143 4.328 4.470 0.001 0.000 0.328 157 S C 0.114 174.704 174.600 -0.017 0.000 1.135 157 S CA 1.121 59.314 58.200 -0.011 0.000 0.942 157 S CB -2.368 60.830 63.200 -0.003 0.000 0.930 157 S HN 0.588 nan 8.310 nan 0.000 0.512 158 L N -0.188 121.023 121.223 -0.020 0.000 2.331 158 L HA 0.624 4.964 4.340 0.001 0.000 0.268 158 L C 0.320 177.232 176.870 0.070 0.000 1.015 158 L CA -1.020 53.826 54.840 0.010 0.000 0.807 158 L CB 0.965 43.026 42.059 0.002 0.000 1.293 158 L HN -0.057 nan 8.230 nan 0.000 0.451 159 K N 0.180 120.653 120.400 0.121 0.000 2.394 159 K HA 0.237 4.558 4.320 0.001 0.000 0.260 159 K C 0.050 176.781 176.600 0.219 0.000 0.967 159 K CA -0.462 55.900 56.287 0.126 0.000 0.855 159 K CB 1.787 34.335 32.500 0.079 0.000 1.101 159 K HN 0.360 nan 8.250 nan 0.000 0.433 160 F N 2.039 121.986 119.950 -0.005 0.000 2.333 160 F HA -0.186 4.341 4.527 0.001 0.000 0.300 160 F C 1.538 177.377 175.800 0.066 0.000 1.083 160 F CA 1.515 59.448 58.000 -0.111 0.000 1.395 160 F CB 0.258 39.098 39.000 -0.265 0.000 1.056 160 F HN 0.510 nan 8.300 nan 0.000 0.529 161 S N -0.221 115.549 115.700 0.116 0.000 2.419 161 S HA -0.192 4.279 4.470 0.001 0.000 0.233 161 S C 1.474 176.071 174.600 -0.005 0.000 1.016 161 S CA 1.379 59.610 58.200 0.052 0.000 0.974 161 S CB -0.338 62.897 63.200 0.058 0.000 0.786 161 S HN 0.442 nan 8.310 nan 0.000 0.492 162 D N 0.440 120.860 120.400 0.034 0.000 2.234 162 D HA 0.105 4.745 4.640 0.001 0.000 0.205 162 D C 0.102 176.337 176.300 -0.108 0.000 0.962 162 D CA 0.310 54.295 54.000 -0.026 0.000 0.855 162 D CB -0.219 40.565 40.800 -0.027 0.000 0.951 162 D HN 0.269 nan 8.370 nan 0.000 0.500 163 F N 0.780 120.483 119.950 -0.411 0.000 2.563 163 F HA 0.113 4.640 4.527 0.001 0.000 0.363 163 F C 1.053 176.550 175.800 -0.505 0.000 1.123 163 F CA -0.287 57.401 58.000 -0.520 0.000 1.307 163 F CB 0.204 38.706 39.000 -0.829 0.000 1.115 163 F HN -0.272 nan 8.300 nan 0.000 0.592 164 I N 1.608 121.902 120.570 -0.461 0.000 2.428 164 I HA 0.234 4.405 4.170 0.001 0.000 0.296 164 I C 0.215 176.086 176.117 -0.410 0.000 0.985 164 I CA -0.114 60.890 61.300 -0.494 0.000 1.260 164 I CB 1.569 39.109 38.000 -0.766 0.000 1.389 164 I HN 0.454 nan 8.210 nan 0.000 0.484 165 S N 1.500 117.090 115.700 -0.183 0.000 2.565 165 S HA 0.381 4.852 4.470 0.001 0.000 0.290 165 S C 0.752 175.379 174.600 0.046 0.000 1.150 165 S CA -0.411 57.768 58.200 -0.035 0.000 1.058 165 S CB 0.885 64.096 63.200 0.018 0.000 1.032 165 S HN 0.781 nan 8.310 nan 0.000 0.510 166 T N 1.171 115.808 114.554 0.138 0.000 3.105 166 T HA 0.289 4.639 4.350 0.001 0.000 0.253 166 T C 1.264 176.057 174.700 0.155 0.000 1.047 166 T CA -0.115 62.101 62.100 0.193 0.000 0.944 166 T CB -0.005 69.032 68.868 0.282 0.000 1.016 166 T HN 0.525 nan 8.240 nan 0.000 0.544 167 K N 1.705 122.173 120.400 0.114 0.000 2.002 167 K HA -0.047 4.274 4.320 0.001 0.000 0.209 167 K C 0.762 177.408 176.600 0.076 0.000 1.048 167 K CA 1.497 57.838 56.287 0.090 0.000 0.930 167 K CB -0.011 32.528 32.500 0.066 0.000 0.714 167 K HN 0.260 nan 8.250 nan 0.000 0.438 168 D N 0.357 120.795 120.400 0.064 0.000 3.060 168 D HA 0.025 4.666 4.640 0.001 0.000 0.245 168 D C -0.209 176.125 176.300 0.057 0.000 1.274 168 D CA 0.279 54.310 54.000 0.052 0.000 0.864 168 D CB -0.035 40.788 40.800 0.038 0.000 1.073 168 D HN 0.286 nan 8.370 nan 0.000 0.473 169 N N 0.884 119.629 118.700 0.074 0.000 2.184 169 N HA -0.058 4.682 4.740 0.001 0.000 0.206 169 N C -0.277 175.275 175.510 0.070 0.000 1.151 169 N CA -0.278 52.816 53.050 0.073 0.000 0.878 169 N CB 0.412 38.960 38.487 0.101 0.000 1.014 169 N HN -0.118 nan 8.380 nan 0.000 0.512 170 K N 0.034 120.479 120.400 0.074 0.000 3.150 170 K HA -0.161 4.159 4.320 0.001 0.000 0.267 170 K C -0.836 175.829 176.600 0.108 0.000 1.028 170 K CA 0.260 56.592 56.287 0.075 0.000 0.753 170 K CB -3.278 29.259 32.500 0.062 0.000 1.288 170 K HN 0.236 nan 8.250 nan 0.000 0.473 171 c N 1.363 120.019 118.600 0.093 0.000 2.637 171 c HA 0.287 4.858 4.570 0.001 0.000 0.418 171 c C 1.073 175.027 174.090 -0.227 0.000 1.319 171 c CA -0.377 55.949 56.329 -0.006 0.000 1.949 171 c CB 0.295 42.805 42.510 -0.001 0.000 2.639 171 c HN 0.286 nan 8.230 nan 0.000 0.594 172 E N 0.947 120.771 120.200 -0.626 0.000 2.227 172 E HA 0.576 4.926 4.350 0.001 0.000 0.268 172 E C -1.295 174.753 176.600 -0.920 0.000 0.907 172 E CA -0.316 55.709 56.400 -0.626 0.000 0.786 172 E CB 1.773 31.088 29.700 -0.643 0.000 1.191 172 E HN 0.623 nan 8.360 nan 0.000 0.411 173 Y N 0.019 120.156 120.300 -0.272 0.000 2.602 173 Y HA 0.367 4.917 4.550 0.001 0.000 0.342 173 Y C -0.069 175.568 175.900 -0.440 0.000 1.029 173 Y CA -0.962 56.867 58.100 -0.451 0.000 1.080 173 Y CB 1.705 40.048 38.460 -0.194 0.000 1.284 173 Y HN 0.254 nan 8.280 nan 0.000 0.485 174 D N -0.020 120.091 120.400 -0.483 0.000 2.405 174 D HA 0.269 4.909 4.640 0.001 0.000 0.264 174 D C -0.672 175.540 176.300 -0.146 0.000 1.240 174 D CA -0.215 53.664 54.000 -0.201 0.000 0.893 174 D CB -0.100 40.679 40.800 -0.035 0.000 1.198 174 D HN 0.637 nan 8.370 nan 0.000 0.514 175 N N 0.788 119.428 118.700 -0.100 0.000 2.354 175 N HA -0.089 4.651 4.740 0.001 0.000 0.179 175 N C 1.986 177.469 175.510 -0.045 0.000 1.021 175 N CA 0.652 53.648 53.050 -0.090 0.000 0.887 175 N CB 0.551 38.984 38.487 -0.089 0.000 0.974 175 N HN 0.261 nan 8.380 nan 0.000 0.437 176 V N 1.090 120.988 119.914 -0.028 0.000 2.343 176 V HA -0.244 3.877 4.120 0.001 0.000 0.247 176 V C 2.287 178.377 176.094 -0.007 0.000 1.051 176 V CA 2.501 64.791 62.300 -0.018 0.000 1.036 176 V CB -0.595 31.219 31.823 -0.014 0.000 0.654 176 V HN 0.455 nan 8.190 nan 0.000 0.451 177 S N -0.444 115.260 115.700 0.007 0.000 2.395 177 S HA -0.092 4.378 4.470 0.001 0.000 0.225 177 S C 1.990 176.623 174.600 0.054 0.000 1.027 177 S CA 1.316 59.517 58.200 0.002 0.000 0.965 177 S CB -0.531 62.642 63.200 -0.044 0.000 0.812 177 S HN 0.476 nan 8.310 nan 0.000 0.482 178 L N 1.869 123.154 121.223 0.104 0.000 2.079 178 L HA 0.049 4.389 4.340 0.001 0.000 0.210 178 L C 2.370 179.276 176.870 0.060 0.000 1.081 178 L CA 1.705 56.619 54.840 0.123 0.000 0.752 178 L CB -0.652 41.428 42.059 0.036 0.000 0.896 178 L HN 0.289 nan 8.230 nan 0.000 0.433 179 K N -1.225 119.185 120.400 0.015 0.000 2.167 179 K HA 0.011 4.332 4.320 0.001 0.000 0.203 179 K C 1.985 178.595 176.600 0.016 0.000 1.052 179 K CA 1.260 57.549 56.287 0.003 0.000 0.956 179 K CB -0.039 32.447 32.500 -0.023 0.000 0.735 179 K HN 0.468 nan 8.250 nan 0.000 0.451 180 S N 1.292 117.000 115.700 0.013 0.000 2.461 180 S HA 0.027 4.498 4.470 0.001 0.000 0.228 180 S C 1.951 176.565 174.600 0.023 0.000 1.005 180 S CA 0.359 58.565 58.200 0.011 0.000 0.942 180 S CB -0.312 62.887 63.200 -0.003 0.000 0.776 180 S HN 0.144 nan 8.310 nan 0.000 0.514 181 L N 0.399 121.645 121.223 0.038 0.000 2.362 181 L HA 0.085 4.425 4.340 0.001 0.000 0.219 181 L C 1.893 178.811 176.870 0.079 0.000 1.134 181 L CA 0.326 55.201 54.840 0.059 0.000 0.807 181 L CB -0.432 41.685 42.059 0.098 0.000 0.927 181 L HN 0.286 nan 8.230 nan 0.000 0.447 182 L N -0.591 120.676 121.223 0.074 0.000 2.456 182 L HA -0.127 4.214 4.340 0.001 0.000 0.224 182 L C 2.096 179.006 176.870 0.068 0.000 1.148 182 L CA 1.641 56.531 54.840 0.082 0.000 0.825 182 L CB -0.583 41.520 42.059 0.073 0.000 0.937 182 L HN 0.159 nan 8.230 nan 0.000 0.450 183 T N -1.735 112.851 114.554 0.053 0.000 3.015 183 T HA 0.093 4.444 4.350 0.001 0.000 0.250 183 T C 0.851 175.577 174.700 0.043 0.000 1.057 183 T CA -0.024 62.101 62.100 0.042 0.000 1.066 183 T CB 0.371 69.257 68.868 0.029 0.000 0.959 183 T HN 0.137 nan 8.240 nan 0.000 0.488 184 K N 0.000 120.429 120.400 0.049 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.316 56.287 0.049 0.000 0.838 184 K CB 0.000 32.526 32.500 0.043 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543