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 3f65_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLAVDQTRYI FRGDEDALTI TVTNNDKERT FGGQAWVDNI VEKDTRPTFV DATA SEQUENCE VTPSFFKVKP NGQQTLRIIM ASDHLPKDKE SVYWLNLQDI PPALEGSGIA DATA SEQUENCE VALRTKLKLF YRPKALLEGR KGAEEGISLQ SRPDGRTMLV NTTPYIFAIG DATA SEQUENCE SLLDGNGKKI ATDNGTTQKL LMFMPGDEVQ VKGNVVKVDS LNDYGELQTW DATA SEQUENCE TINKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.247 174.600 -0.589 0.000 1.055 1 S CA 0.000 57.563 58.200 -1.062 0.000 1.107 1 S CB 0.000 62.946 63.200 -0.424 0.000 0.593 2 L N 3.175 124.158 121.223 -0.400 0.000 2.326 2 L HA 0.815 5.156 4.340 0.002 0.000 0.278 2 L C 0.402 177.230 176.870 -0.070 0.000 1.092 2 L CA -0.313 54.442 54.840 -0.142 0.000 0.810 2 L CB 1.210 43.271 42.059 0.003 0.000 1.153 2 L HN 0.815 nan 8.230 nan 0.000 0.439 3 A N 2.862 125.661 122.820 -0.035 0.000 2.587 3 A HA 0.841 5.162 4.320 0.002 0.000 0.293 3 A C -0.837 176.756 177.584 0.016 0.000 1.087 3 A CA -0.548 51.482 52.037 -0.012 0.000 0.692 3 A CB 2.034 21.015 19.000 -0.031 0.000 1.291 3 A HN 0.485 nan 8.150 nan 0.000 0.407 4 V N -1.267 118.670 119.914 0.039 0.000 3.103 4 V HA 0.562 4.683 4.120 0.002 0.000 0.318 4 V C 0.551 176.688 176.094 0.071 0.000 1.114 4 V CA -0.318 62.028 62.300 0.076 0.000 1.020 4 V CB 1.529 33.441 31.823 0.149 0.000 1.085 4 V HN 0.861 nan 8.190 nan 0.000 0.446 5 D N 0.417 120.877 120.400 0.100 0.000 2.104 5 D HA -0.116 4.525 4.640 0.002 0.000 0.194 5 D C 0.644 176.909 176.300 -0.057 0.000 0.994 5 D CA 1.688 55.706 54.000 0.029 0.000 0.830 5 D CB 0.141 40.974 40.800 0.055 0.000 0.959 5 D HN 0.778 nan 8.370 nan 0.000 0.452 6 Q N -0.894 118.826 119.800 -0.134 0.000 2.445 6 Q HA 0.373 4.714 4.340 0.002 0.000 0.281 6 Q C 0.739 176.583 176.000 -0.259 0.000 1.101 6 Q CA -0.432 55.163 55.803 -0.348 0.000 0.833 6 Q CB 1.830 30.103 28.738 -0.775 0.000 1.416 6 Q HN 0.016 nan 8.270 nan 0.000 0.451 7 T N -2.184 112.232 114.554 -0.230 0.000 3.054 7 T HA 0.113 4.464 4.350 0.002 0.000 0.259 7 T C 0.292 174.910 174.700 -0.135 0.000 1.092 7 T CA 0.252 62.280 62.100 -0.121 0.000 1.121 7 T CB -0.081 68.742 68.868 -0.075 0.000 0.912 7 T HN 0.593 nan 8.240 nan 0.000 0.489 8 R N -0.734 119.583 120.500 -0.305 0.000 2.668 8 R HA 0.686 5.027 4.340 0.002 0.000 0.272 8 R C -2.058 173.940 176.300 -0.503 0.000 1.019 8 R CA -1.084 54.832 56.100 -0.307 0.000 0.894 8 R CB 0.926 31.006 30.300 -0.366 0.000 1.228 8 R HN 0.104 nan 8.270 nan 0.000 0.460 9 Y N 1.177 121.333 120.300 -0.241 0.000 2.524 9 Y HA 0.563 5.114 4.550 0.002 0.000 0.344 9 Y C -0.235 175.566 175.900 -0.165 0.000 1.012 9 Y CA -1.308 56.687 58.100 -0.174 0.000 1.068 9 Y CB 2.112 40.498 38.460 -0.122 0.000 1.249 9 Y HN 0.371 nan 8.280 nan 0.000 0.468 10 I N 2.937 123.555 120.570 0.079 0.000 2.382 10 I HA 0.134 4.305 4.170 0.002 0.000 0.286 10 I C -0.907 175.289 176.117 0.131 0.000 1.002 10 I CA -0.903 60.467 61.300 0.117 0.000 1.135 10 I CB 0.812 38.871 38.000 0.098 0.000 1.288 10 I HN 0.453 nan 8.210 nan 0.000 0.448 11 F N 6.973 126.933 119.950 0.016 0.000 2.404 11 F HA 0.372 4.901 4.527 0.002 0.000 0.359 11 F C 0.875 176.633 175.800 -0.071 0.000 1.134 11 F CA -0.552 57.451 58.000 0.003 0.000 1.160 11 F CB 0.315 39.325 39.000 0.017 0.000 1.186 11 F HN 0.370 nan 8.300 nan 0.000 0.526 12 R N 3.529 124.079 120.500 0.084 0.000 2.389 12 R HA 0.204 4.545 4.340 0.002 0.000 0.295 12 R C 1.393 177.760 176.300 0.112 0.000 1.075 12 R CA 0.311 56.428 56.100 0.027 0.000 1.005 12 R CB 0.662 30.952 30.300 -0.017 0.000 0.987 12 R HN 0.928 nan 8.270 nan 0.000 0.452 13 G N 2.094 110.849 108.800 -0.075 0.000 2.498 13 G HA2 -0.243 3.718 3.960 0.002 0.000 0.219 13 G HA3 -0.243 3.718 3.960 0.002 0.000 0.219 13 G C 0.728 175.721 174.900 0.154 0.000 1.119 13 G CA 0.552 45.659 45.100 0.012 0.000 0.766 13 G HN 0.732 nan 8.290 nan 0.000 0.552 14 D N -0.089 120.364 120.400 0.088 0.000 2.328 14 D HA 0.051 4.692 4.640 0.002 0.000 0.221 14 D C 0.325 176.671 176.300 0.076 0.000 1.072 14 D CA 0.007 54.053 54.000 0.077 0.000 0.850 14 D CB 0.103 40.927 40.800 0.040 0.000 0.922 14 D HN 0.119 nan 8.370 nan 0.000 0.516 15 E N 0.638 120.895 120.200 0.096 0.000 2.222 15 E HA 0.148 4.499 4.350 0.002 0.000 0.272 15 E C 0.304 176.980 176.600 0.125 0.000 0.982 15 E CA -0.498 55.918 56.400 0.027 0.000 0.842 15 E CB 1.601 31.208 29.700 -0.155 0.000 1.144 15 E HN -0.081 nan 8.360 nan 0.000 0.397 16 D N 0.319 120.761 120.400 0.071 0.000 2.234 16 D HA 0.099 4.740 4.640 0.002 0.000 0.205 16 D C 0.225 176.627 176.300 0.171 0.000 0.962 16 D CA 0.754 54.828 54.000 0.123 0.000 0.855 16 D CB 0.445 41.283 40.800 0.063 0.000 0.951 16 D HN 0.425 nan 8.370 nan 0.000 0.500 17 A N -0.366 122.449 122.820 -0.008 0.000 2.601 17 A HA 0.550 4.871 4.320 0.002 0.000 0.291 17 A C -2.074 175.240 177.584 -0.449 0.000 1.075 17 A CA -0.689 51.305 52.037 -0.072 0.000 0.671 17 A CB 1.124 20.127 19.000 0.004 0.000 1.277 17 A HN 0.036 nan 8.150 nan 0.000 0.417 18 L N 0.710 121.674 121.223 -0.433 0.000 2.333 18 L HA 0.801 5.142 4.340 0.002 0.000 0.280 18 L C -0.483 176.265 176.870 -0.203 0.000 1.004 18 L CA 0.318 54.912 54.840 -0.410 0.000 0.820 18 L CB 1.919 43.707 42.059 -0.453 0.000 1.247 18 L HN 0.680 nan 8.230 nan 0.000 0.416 19 T N 6.129 120.579 114.554 -0.173 0.000 2.823 19 T HA 0.698 5.050 4.350 0.002 0.000 0.279 19 T C -0.517 174.094 174.700 -0.147 0.000 0.998 19 T CA -0.344 61.674 62.100 -0.137 0.000 0.994 19 T CB 1.147 69.955 68.868 -0.099 0.000 0.960 19 T HN 0.360 nan 8.240 nan 0.000 0.448 20 I N 2.751 123.216 120.570 -0.175 0.000 2.647 20 I HA 0.414 4.586 4.170 0.002 0.000 0.295 20 I C 0.414 176.453 176.117 -0.129 0.000 1.078 20 I CA -0.848 60.335 61.300 -0.195 0.000 1.048 20 I CB 2.100 39.868 38.000 -0.387 0.000 1.239 20 I HN 0.700 nan 8.210 nan 0.000 0.421 21 T N 2.794 117.308 114.554 -0.066 0.000 2.758 21 T HA 0.594 4.945 4.350 0.002 0.000 0.285 21 T C -0.451 174.225 174.700 -0.041 0.000 0.981 21 T CA -0.649 61.414 62.100 -0.062 0.000 0.965 21 T CB 1.426 70.271 68.868 -0.039 0.000 0.927 21 T HN 0.488 nan 8.240 nan 0.000 0.448 22 V N 3.885 123.763 119.914 -0.061 0.000 2.481 22 V HA 0.858 4.979 4.120 0.002 0.000 0.286 22 V C -0.016 176.078 176.094 -0.000 0.000 1.042 22 V CA -0.129 62.164 62.300 -0.012 0.000 0.928 22 V CB 1.210 33.053 31.823 0.033 0.000 0.986 22 V HN 1.248 nan 8.190 nan 0.000 0.462 23 T N 2.578 117.135 114.554 0.004 0.000 2.885 23 T HA 0.469 4.820 4.350 0.002 0.000 0.285 23 T C -0.401 174.287 174.700 -0.019 0.000 1.019 23 T CA -0.673 61.424 62.100 -0.004 0.000 1.010 23 T CB 1.393 70.253 68.868 -0.013 0.000 1.022 23 T HN 0.847 nan 8.240 nan 0.000 0.466 24 N N 1.463 120.152 118.700 -0.018 0.000 2.439 24 N HA 0.253 4.994 4.740 0.002 0.000 0.249 24 N C 0.447 175.908 175.510 -0.081 0.000 1.003 24 N CA -0.538 52.471 53.050 -0.067 0.000 0.942 24 N CB 0.292 38.781 38.487 0.003 0.000 1.115 24 N HN 0.741 nan 8.380 nan 0.000 0.505 25 N N 1.450 120.068 118.700 -0.137 0.000 2.396 25 N HA -0.102 4.639 4.740 0.002 0.000 0.180 25 N C -0.286 175.181 175.510 -0.071 0.000 1.028 25 N CA 0.406 53.398 53.050 -0.097 0.000 0.893 25 N CB 0.157 38.579 38.487 -0.110 0.000 0.967 25 N HN 0.601 nan 8.380 nan 0.000 0.440 26 D N 0.754 121.099 120.400 -0.090 0.000 2.390 26 D HA -0.011 4.630 4.640 0.002 0.000 0.249 26 D C 0.459 176.785 176.300 0.043 0.000 1.144 26 D CA 0.185 54.193 54.000 0.012 0.000 0.880 26 D CB 0.979 41.860 40.800 0.136 0.000 1.182 26 D HN -0.035 nan 8.370 nan 0.000 0.451 27 K N 2.882 123.308 120.400 0.042 0.000 2.365 27 K HA 0.032 4.354 4.320 0.002 0.000 0.197 27 K C 1.488 178.116 176.600 0.046 0.000 1.042 27 K CA 0.582 56.890 56.287 0.036 0.000 0.987 27 K CB 0.353 32.868 32.500 0.025 0.000 0.779 27 K HN 0.575 nan 8.250 nan 0.000 0.484 28 E N -0.482 119.757 120.200 0.065 0.000 2.306 28 E HA 0.196 4.547 4.350 0.002 0.000 0.201 28 E C 0.377 177.021 176.600 0.074 0.000 0.874 28 E CA -0.080 56.355 56.400 0.059 0.000 0.972 28 E CB 0.614 30.344 29.700 0.050 0.000 0.957 28 E HN 0.129 nan 8.360 nan 0.000 0.492 29 R N 1.155 121.728 120.500 0.122 0.000 2.368 29 R HA 0.274 4.615 4.340 0.002 0.000 0.302 29 R C -0.739 175.673 176.300 0.187 0.000 1.002 29 R CA -0.049 56.125 56.100 0.124 0.000 0.929 29 R CB 1.509 31.873 30.300 0.107 0.000 1.073 29 R HN -0.113 nan 8.270 nan 0.000 0.464 30 T N 3.964 118.573 114.554 0.091 0.000 2.779 30 T HA 0.172 4.523 4.350 0.002 0.000 0.296 30 T C -0.571 174.175 174.700 0.076 0.000 0.938 30 T CA 0.387 62.546 62.100 0.099 0.000 1.119 30 T CB 0.033 68.919 68.868 0.030 0.000 0.891 30 T HN 0.179 nan 8.240 nan 0.000 0.526 31 F N 1.918 121.864 119.950 -0.007 0.000 2.421 31 F HA 0.563 5.090 4.527 0.001 0.000 0.337 31 F C 1.081 176.842 175.800 -0.066 0.000 1.105 31 F CA -0.605 57.382 58.000 -0.022 0.000 1.049 31 F CB 1.271 40.270 39.000 -0.002 0.000 1.139 31 F HN 0.623 nan 8.300 nan 0.000 0.479 32 G N 0.892 109.679 108.800 -0.022 0.000 2.537 32 G HA2 0.529 4.491 3.960 0.002 0.000 0.273 32 G HA3 0.529 4.491 3.960 0.002 0.000 0.273 32 G C -0.505 174.289 174.900 -0.178 0.000 1.189 32 G CA -0.337 44.672 45.100 -0.152 0.000 0.881 32 G HN 0.942 nan 8.290 nan 0.000 0.535 33 G N -0.966 107.488 108.800 -0.578 0.000 2.706 33 G HA2 0.568 4.529 3.960 0.002 0.000 0.297 33 G HA3 0.568 4.529 3.960 0.002 0.000 0.297 33 G C -1.425 173.031 174.900 -0.741 0.000 1.403 33 G CA -0.471 44.156 45.100 -0.787 0.000 0.954 33 G HN 0.698 nan 8.290 nan 0.000 0.500 34 Q N -0.050 119.666 119.800 -0.139 0.000 2.331 34 Q HA 0.703 5.044 4.340 0.002 0.000 0.272 34 Q C -1.245 175.027 176.000 0.454 0.000 1.062 34 Q CA -0.890 55.055 55.803 0.236 0.000 0.806 34 Q CB 2.333 31.270 28.738 0.330 0.000 1.312 34 Q HN 1.007 nan 8.270 nan 0.000 0.431 35 A N 3.251 126.412 122.820 0.567 0.000 2.449 35 A HA 0.888 5.210 4.320 0.002 0.000 0.302 35 A C -1.968 175.950 177.584 0.556 0.000 1.048 35 A CA -0.510 51.803 52.037 0.461 0.000 0.708 35 A CB 0.803 20.018 19.000 0.358 0.000 1.274 35 A HN 0.833 nan 8.150 nan 0.000 0.410 36 W N 0.049 121.437 121.300 0.147 0.000 3.059 36 W HA 0.651 5.312 4.660 0.002 0.000 0.329 36 W C -2.371 174.238 176.519 0.151 0.000 1.246 36 W CA -1.020 56.406 57.345 0.135 0.000 1.190 36 W CB 0.766 30.295 29.460 0.115 0.000 1.423 36 W HN 0.514 nan 8.180 nan 0.000 0.571 37 V N 2.772 122.843 119.914 0.262 0.000 2.444 37 V HA 0.296 4.417 4.120 0.002 0.000 0.294 37 V C -0.822 175.479 176.094 0.345 0.000 1.022 37 V CA -0.537 61.877 62.300 0.190 0.000 0.850 37 V CB 1.310 33.252 31.823 0.199 0.000 0.992 37 V HN 0.504 nan 8.190 nan 0.000 0.426 38 D N 3.237 123.846 120.400 0.349 0.000 2.210 38 D HA 0.294 4.935 4.640 0.002 0.000 0.249 38 D C 0.148 176.694 176.300 0.409 0.000 1.078 38 D CA -0.095 54.154 54.000 0.414 0.000 0.875 38 D CB 1.078 42.151 40.800 0.455 0.000 1.175 38 D HN 0.556 nan 8.370 nan 0.000 0.440 39 N N 1.181 120.100 118.700 0.366 0.000 2.416 39 N HA 0.091 4.833 4.740 0.002 0.000 0.246 39 N C 0.897 176.480 175.510 0.123 0.000 1.260 39 N CA -0.103 53.122 53.050 0.292 0.000 0.897 39 N CB 1.354 39.982 38.487 0.235 0.000 1.110 39 N HN 0.384 nan 8.380 nan 0.000 0.439 40 I N 0.493 121.013 120.570 -0.082 0.000 3.518 40 I HA -0.051 4.120 4.170 0.002 0.000 0.260 40 I C 1.560 177.640 176.117 -0.060 0.000 1.148 40 I CA 0.192 61.436 61.300 -0.092 0.000 1.440 40 I CB 0.054 37.870 38.000 -0.306 0.000 1.485 40 I HN 0.303 nan 8.210 nan 0.000 0.456 41 V N 0.631 120.471 119.914 -0.123 0.000 2.488 41 V HA -0.074 4.047 4.120 0.002 0.000 0.246 41 V C 0.403 176.479 176.094 -0.030 0.000 1.046 41 V CA 1.004 63.261 62.300 -0.072 0.000 1.053 41 V CB -0.647 31.117 31.823 -0.099 0.000 0.679 41 V HN 0.299 nan 8.190 nan 0.000 0.458 42 E N 0.585 120.781 120.200 -0.007 0.000 2.376 42 E HA 0.335 4.687 4.350 0.002 0.000 0.266 42 E C 1.146 177.747 176.600 0.001 0.000 1.009 42 E CA 0.619 57.011 56.400 -0.013 0.000 0.902 42 E CB 0.669 30.367 29.700 -0.003 0.000 0.972 42 E HN 0.335 nan 8.360 nan 0.000 0.439 43 K N 2.744 123.134 120.400 -0.017 0.000 2.243 43 K HA -0.046 4.275 4.320 0.002 0.000 0.201 43 K C 0.760 177.360 176.600 0.000 0.000 1.051 43 K CA 1.016 57.303 56.287 -0.000 0.000 0.970 43 K CB -0.355 32.140 32.500 -0.008 0.000 0.755 43 K HN 0.615 nan 8.250 nan 0.000 0.465 44 D N 0.511 120.895 120.400 -0.026 0.000 2.443 44 D HA -0.054 4.588 4.640 0.002 0.000 0.234 44 D C 1.313 177.620 176.300 0.012 0.000 1.172 44 D CA 1.214 55.199 54.000 -0.026 0.000 0.878 44 D CB 1.353 42.111 40.800 -0.071 0.000 1.204 44 D HN 0.374 nan 8.370 nan 0.000 0.453 45 T N 0.147 114.710 114.554 0.016 0.000 3.057 45 T HA 0.017 4.368 4.350 0.002 0.000 0.254 45 T C 1.240 175.968 174.700 0.047 0.000 1.094 45 T CA -0.249 61.875 62.100 0.040 0.000 1.088 45 T CB 0.004 68.888 68.868 0.027 0.000 0.934 45 T HN 0.400 nan 8.240 nan 0.000 0.497 46 R N 3.109 123.623 120.500 0.024 0.000 2.485 46 R HA 0.080 4.422 4.340 0.002 0.000 0.304 46 R C -2.601 173.734 176.300 0.058 0.000 0.934 46 R CA -1.147 54.968 56.100 0.025 0.000 1.102 46 R CB -0.151 30.147 30.300 -0.003 0.000 0.906 46 R HN 0.161 nan 8.270 nan 0.000 0.407 47 P HA 0.026 nan 4.420 nan 0.000 0.267 47 P C -0.081 177.230 177.300 0.018 0.000 1.205 47 P CA 0.014 63.172 63.100 0.098 0.000 0.765 47 P CB 1.159 32.927 31.700 0.113 0.000 0.828 48 T N 1.914 116.465 114.554 -0.004 0.000 2.896 48 T HA 0.067 4.418 4.350 0.002 0.000 0.263 48 T C 0.314 174.601 174.700 -0.689 0.000 1.050 48 T CA 1.300 63.218 62.100 -0.304 0.000 1.140 48 T CB -0.296 68.377 68.868 -0.326 0.000 0.877 48 T HN 0.257 nan 8.240 nan 0.000 0.457 49 F N 0.186 120.003 119.950 -0.221 0.000 2.532 49 F HA 0.633 5.162 4.527 0.002 0.000 0.321 49 F C -0.326 175.452 175.800 -0.037 0.000 1.089 49 F CA -1.224 56.666 58.000 -0.183 0.000 0.926 49 F CB 1.605 40.464 39.000 -0.236 0.000 1.168 49 F HN -0.304 nan 8.300 nan 0.000 0.459 50 V N 3.292 123.307 119.914 0.169 0.000 2.628 50 V HA 0.614 4.735 4.120 0.002 0.000 0.306 50 V C -0.792 175.397 176.094 0.159 0.000 1.045 50 V CA -0.810 61.577 62.300 0.145 0.000 0.905 50 V CB 2.279 34.154 31.823 0.088 0.000 0.997 50 V HN 0.512 nan 8.190 nan 0.000 0.436 51 V N 3.349 123.359 119.914 0.161 0.000 2.513 51 V HA 0.635 4.756 4.120 0.002 0.000 0.299 51 V C -0.030 176.140 176.094 0.127 0.000 1.035 51 V CA -0.356 62.027 62.300 0.137 0.000 0.889 51 V CB 1.961 33.878 31.823 0.157 0.000 0.988 51 V HN 0.925 nan 8.190 nan 0.000 0.440 52 T N 6.376 120.977 114.554 0.080 0.000 2.879 52 T HA 0.470 4.821 4.350 0.002 0.000 0.290 52 T C -2.805 171.895 174.700 0.001 0.000 0.993 52 T CA -0.973 61.166 62.100 0.065 0.000 0.975 52 T CB 2.276 71.176 68.868 0.053 0.000 0.981 52 T HN 0.523 nan 8.240 nan 0.000 0.439 53 P HA 0.207 nan 4.420 nan 0.000 0.274 53 P C 0.611 178.068 177.300 0.261 0.000 1.231 53 P CA -0.454 62.719 63.100 0.122 0.000 0.790 53 P CB 1.018 32.797 31.700 0.133 0.000 0.951 54 S N 1.576 117.468 115.700 0.322 0.000 2.528 54 S HA 0.126 4.597 4.470 0.002 0.000 0.219 54 S C 0.229 175.158 174.600 0.548 0.000 0.985 54 S CA -0.041 58.398 58.200 0.398 0.000 0.914 54 S CB -0.521 62.851 63.200 0.286 0.000 0.776 54 S HN 0.550 nan 8.310 nan 0.000 0.526 55 F N 1.686 121.842 119.950 0.343 0.000 2.689 55 F HA 0.595 5.123 4.527 0.003 0.000 0.332 55 F C -1.489 174.450 175.800 0.232 0.000 1.209 55 F CA -1.539 56.551 58.000 0.150 0.000 1.028 55 F CB 1.063 40.106 39.000 0.072 0.000 1.291 55 F HN 0.181 nan 8.300 nan 0.000 0.500 56 F N 2.552 122.332 119.950 -0.284 0.000 2.831 56 F HA 0.924 5.452 4.527 0.001 0.000 0.318 56 F C -1.354 174.303 175.800 -0.238 0.000 1.174 56 F CA -0.981 56.884 58.000 -0.225 0.000 0.918 56 F CB 0.647 39.613 39.000 -0.057 0.000 1.364 56 F HN 0.496 nan 8.300 nan 0.000 0.475 57 K N 0.014 120.468 120.400 0.090 0.000 2.469 57 K HA 0.876 5.197 4.320 0.002 0.000 0.254 57 K C -2.138 174.570 176.600 0.179 0.000 0.939 57 K CA -0.591 55.717 56.287 0.034 0.000 0.812 57 K CB 1.717 34.186 32.500 -0.052 0.000 1.301 57 K HN 1.045 nan 8.250 nan 0.000 0.433 58 V N 1.692 121.708 119.914 0.170 0.000 2.482 58 V HA 0.712 4.834 4.120 0.002 0.000 0.295 58 V C 0.541 176.711 176.094 0.126 0.000 1.026 58 V CA -1.140 61.258 62.300 0.164 0.000 0.856 58 V CB 0.798 32.742 31.823 0.202 0.000 1.001 58 V HN 1.227 nan 8.190 nan 0.000 0.424 59 K N 5.464 125.915 120.400 0.085 0.000 2.286 59 K HA 0.446 4.767 4.320 0.002 0.000 0.256 59 K C -2.604 174.042 176.600 0.077 0.000 0.999 59 K CA -1.074 55.255 56.287 0.070 0.000 0.908 59 K CB -0.692 31.835 32.500 0.045 0.000 0.981 59 K HN 0.593 nan 8.250 nan 0.000 0.500 60 P HA 0.072 nan 4.420 nan 0.000 0.265 60 P C -0.395 176.930 177.300 0.041 0.000 1.193 60 P CA 0.508 63.650 63.100 0.069 0.000 0.765 60 P CB 0.101 31.838 31.700 0.062 0.000 0.823 61 N N -0.891 117.825 118.700 0.028 0.000 2.765 61 N HA -0.192 4.549 4.740 0.002 0.000 0.248 61 N C 0.767 176.285 175.510 0.014 0.000 1.063 61 N CA 0.837 53.895 53.050 0.013 0.000 0.862 61 N CB -1.132 37.363 38.487 0.012 0.000 1.145 61 N HN 0.628 nan 8.380 nan 0.000 0.581 62 G N -0.509 108.306 108.800 0.024 0.000 2.543 62 G HA2 0.571 4.532 3.960 0.002 0.000 0.290 62 G HA3 0.571 4.532 3.960 0.002 0.000 0.290 62 G C -0.480 174.431 174.900 0.018 0.000 1.310 62 G CA -0.149 44.965 45.100 0.023 0.000 1.025 62 G HN 0.122 nan 8.290 nan 0.000 0.502 63 Q N -1.241 118.565 119.800 0.011 0.000 2.377 63 Q HA 0.457 4.799 4.340 0.002 0.000 0.279 63 Q C -1.590 174.394 176.000 -0.026 0.000 1.049 63 Q CA -0.743 55.056 55.803 -0.006 0.000 0.825 63 Q CB 2.716 31.444 28.738 -0.017 0.000 1.401 63 Q HN 0.459 nan 8.270 nan 0.000 0.404 64 Q N 1.001 120.762 119.800 -0.066 0.000 2.274 64 Q HA 0.348 4.689 4.340 0.002 0.000 0.268 64 Q C -1.444 174.432 176.000 -0.206 0.000 1.015 64 Q CA -0.448 55.261 55.803 -0.157 0.000 0.775 64 Q CB 1.934 30.519 28.738 -0.256 0.000 1.256 64 Q HN 0.677 nan 8.270 nan 0.000 0.442 65 T N 1.822 116.269 114.554 -0.179 0.000 2.856 65 T HA 0.631 4.982 4.350 0.002 0.000 0.292 65 T C -0.040 174.528 174.700 -0.220 0.000 0.980 65 T CA -0.645 61.355 62.100 -0.166 0.000 1.091 65 T CB 0.376 69.179 68.868 -0.109 0.000 0.936 65 T HN 0.536 nan 8.240 nan 0.000 0.503 66 L N 2.940 124.037 121.223 -0.210 0.000 2.322 66 L HA 0.547 4.888 4.340 0.002 0.000 0.281 66 L C 0.531 177.327 176.870 -0.123 0.000 1.014 66 L CA -1.018 53.707 54.840 -0.191 0.000 0.815 66 L CB 1.795 43.736 42.059 -0.195 0.000 1.247 66 L HN 0.665 nan 8.230 nan 0.000 0.421 67 R N 4.048 124.505 120.500 -0.073 0.000 2.229 67 R HA 0.581 4.922 4.340 0.002 0.000 0.332 67 R C -1.012 175.300 176.300 0.019 0.000 0.989 67 R CA -0.429 55.651 56.100 -0.034 0.000 0.842 67 R CB 0.810 31.101 30.300 -0.015 0.000 1.119 67 R HN 0.582 nan 8.270 nan 0.000 0.456 68 I N 6.064 126.658 120.570 0.039 0.000 2.336 68 I HA 0.352 4.524 4.170 0.002 0.000 0.292 68 I C -0.177 176.149 176.117 0.347 0.000 0.991 68 I CA -0.756 60.637 61.300 0.154 0.000 1.227 68 I CB 1.529 39.595 38.000 0.110 0.000 1.366 68 I HN 0.443 nan 8.210 nan 0.000 0.466 69 I N 6.257 127.039 120.570 0.354 0.000 2.608 69 I HA 0.325 4.497 4.170 0.002 0.000 0.295 69 I C -0.154 176.106 176.117 0.240 0.000 1.049 69 I CA -0.728 60.778 61.300 0.343 0.000 1.063 69 I CB 2.148 40.248 38.000 0.167 0.000 1.248 69 I HN 0.650 nan 8.210 nan 0.000 0.424 70 M N 5.175 124.809 119.600 0.056 0.000 2.194 70 M HA 0.326 4.807 4.480 0.002 0.000 0.347 70 M C 0.441 176.527 176.300 -0.355 0.000 1.439 70 M CA 0.101 55.101 55.300 -0.500 0.000 1.131 70 M CB 1.010 33.218 32.600 -0.653 0.000 1.733 70 M HN 0.759 nan 8.290 nan 0.000 0.467 71 A N 3.532 126.108 122.820 -0.407 0.000 2.063 71 A HA 0.168 4.489 4.320 0.002 0.000 0.211 71 A C 0.809 178.252 177.584 -0.235 0.000 1.177 71 A CA 0.398 52.300 52.037 -0.225 0.000 0.759 71 A CB 0.273 19.191 19.000 -0.137 0.000 0.857 71 A HN 0.685 nan 8.150 nan 0.000 0.468 72 S N -0.257 115.226 115.700 -0.361 0.000 2.519 72 S HA 0.372 4.843 4.470 0.002 0.000 0.309 72 S C -0.371 173.992 174.600 -0.395 0.000 1.100 72 S CA -0.400 57.650 58.200 -0.250 0.000 1.059 72 S CB 1.427 64.594 63.200 -0.055 0.000 1.008 72 S HN 0.302 nan 8.310 nan 0.000 0.478 73 D N 2.274 122.525 120.400 -0.247 0.000 2.323 73 D HA -0.001 4.640 4.640 0.002 0.000 0.239 73 D C 1.479 177.651 176.300 -0.213 0.000 1.129 73 D CA 0.449 54.301 54.000 -0.246 0.000 0.865 73 D CB 0.060 40.782 40.800 -0.130 0.000 0.913 73 D HN 0.779 nan 8.370 nan 0.000 0.517 74 H N -0.618 118.335 119.070 -0.195 0.000 2.548 74 H HA 0.080 4.638 4.556 0.002 0.000 0.265 74 H C 0.541 175.800 175.328 -0.115 0.000 0.969 74 H CA -0.229 55.741 56.048 -0.130 0.000 1.155 74 H CB -0.229 29.469 29.762 -0.105 0.000 1.394 74 H HN 0.154 nan 8.280 nan 0.000 0.570 75 L N 2.800 123.723 121.223 -0.500 0.000 2.514 75 L HA 0.079 4.420 4.340 0.002 0.000 0.280 75 L C -1.771 175.058 176.870 -0.068 0.000 1.223 75 L CA -1.471 53.191 54.840 -0.296 0.000 0.864 75 L CB -0.155 41.629 42.059 -0.459 0.000 1.118 75 L HN 0.084 nan 8.230 nan 0.000 0.494 76 P HA -0.022 nan 4.420 nan 0.000 0.264 76 P C -0.193 177.125 177.300 0.030 0.000 1.179 76 P CA 0.348 63.454 63.100 0.010 0.000 0.763 76 P CB 0.467 32.166 31.700 -0.002 0.000 0.806 77 K N 1.265 121.671 120.400 0.010 0.000 2.355 77 K HA 0.020 4.342 4.320 0.002 0.000 0.198 77 K C 0.458 177.046 176.600 -0.020 0.000 1.039 77 K CA 0.358 56.656 56.287 0.019 0.000 1.075 77 K CB 0.384 32.890 32.500 0.010 0.000 0.870 77 K HN 0.532 nan 8.250 nan 0.000 0.540 78 D N 1.103 121.473 120.400 -0.050 0.000 2.469 78 D HA -0.000 4.641 4.640 0.002 0.000 0.213 78 D C -0.069 176.135 176.300 -0.160 0.000 1.135 78 D CA -0.068 53.877 54.000 -0.092 0.000 0.834 78 D CB 0.229 40.984 40.800 -0.075 0.000 1.009 78 D HN 0.125 nan 8.370 nan 0.000 0.507 79 K N -0.674 119.633 120.400 -0.156 0.000 2.556 79 K HA 0.434 4.755 4.320 0.002 0.000 0.274 79 K C -0.827 175.656 176.600 -0.196 0.000 0.966 79 K CA -0.867 55.273 56.287 -0.244 0.000 0.865 79 K CB 1.784 34.155 32.500 -0.216 0.000 1.444 79 K HN -0.246 nan 8.250 nan 0.000 0.433 80 E N 0.962 120.994 120.200 -0.280 0.000 2.404 80 E HA 0.165 4.516 4.350 0.002 0.000 0.261 80 E C -0.609 175.917 176.600 -0.125 0.000 1.074 80 E CA -0.085 56.207 56.400 -0.178 0.000 0.917 80 E CB 1.190 30.719 29.700 -0.284 0.000 0.965 80 E HN 0.476 nan 8.360 nan 0.000 0.433 81 S N 0.813 116.538 115.700 0.042 0.000 2.600 81 S HA 0.522 4.993 4.470 0.002 0.000 0.300 81 S C -1.010 173.607 174.600 0.030 0.000 1.087 81 S CA -0.824 57.393 58.200 0.028 0.000 0.965 81 S CB 2.126 65.476 63.200 0.249 0.000 1.089 81 S HN 0.304 nan 8.310 nan 0.000 0.496 82 V N 2.151 121.898 119.914 -0.277 0.000 2.735 82 V HA 0.757 4.879 4.120 0.002 0.000 0.310 82 V C -2.190 173.458 176.094 -0.743 0.000 1.061 82 V CA -0.403 61.776 62.300 -0.201 0.000 0.913 82 V CB 1.489 33.208 31.823 -0.172 0.000 1.005 82 V HN 0.882 nan 8.190 nan 0.000 0.428 83 Y N 2.880 123.090 120.300 -0.150 0.000 2.609 83 Y HA 0.556 5.107 4.550 0.002 0.000 0.342 83 Y C -0.885 174.862 175.900 -0.254 0.000 1.058 83 Y CA -0.931 57.069 58.100 -0.168 0.000 1.055 83 Y CB 1.832 40.299 38.460 0.012 0.000 1.292 83 Y HN 0.646 nan 8.280 nan 0.000 0.476 84 W N 3.269 124.672 121.300 0.172 0.000 2.314 84 W HA 0.533 5.194 4.660 0.002 0.000 0.310 84 W C -0.846 175.658 176.519 -0.025 0.000 1.075 84 W CA -0.645 56.733 57.345 0.056 0.000 1.253 84 W CB 1.099 30.576 29.460 0.029 0.000 1.238 84 W HN 0.185 nan 8.180 nan 0.000 0.440 85 L N 5.913 127.248 121.223 0.186 0.000 2.278 85 L HA 0.320 4.661 4.340 0.002 0.000 0.287 85 L C -0.312 176.468 176.870 -0.149 0.000 1.072 85 L CA 0.134 54.963 54.840 -0.018 0.000 0.819 85 L CB -0.090 41.954 42.059 -0.025 0.000 1.176 85 L HN 0.341 nan 8.230 nan 0.000 0.435 86 N N 6.273 124.686 118.700 -0.479 0.000 2.399 86 N HA 0.389 5.130 4.740 0.002 0.000 0.295 86 N C -1.366 173.814 175.510 -0.550 0.000 1.048 86 N CA -0.490 52.126 53.050 -0.725 0.000 0.886 86 N CB 2.501 40.004 38.487 -1.640 0.000 1.185 86 N HN 0.568 nan 8.380 nan 0.000 0.487 87 L N 2.416 123.483 121.223 -0.261 0.000 2.342 87 L HA 0.280 4.621 4.340 0.002 0.000 0.276 87 L C -0.872 176.016 176.870 0.031 0.000 0.997 87 L CA -0.594 54.224 54.840 -0.037 0.000 0.838 87 L CB 1.605 43.682 42.059 0.031 0.000 1.224 87 L HN 0.483 nan 8.230 nan 0.000 0.416 88 Q N 3.448 123.344 119.800 0.160 0.000 2.347 88 Q HA 0.292 4.633 4.340 0.002 0.000 0.262 88 Q C -0.944 175.152 176.000 0.159 0.000 0.980 88 Q CA -0.584 55.344 55.803 0.208 0.000 0.867 88 Q CB 1.494 30.459 28.738 0.378 0.000 1.242 88 Q HN 0.642 nan 8.270 nan 0.000 0.453 89 D N 2.870 123.363 120.400 0.154 0.000 2.312 89 D HA 0.374 5.015 4.640 0.002 0.000 0.248 89 D C -0.534 175.894 176.300 0.215 0.000 1.086 89 D CA -0.280 53.847 54.000 0.211 0.000 0.948 89 D CB 0.874 41.831 40.800 0.261 0.000 1.162 89 D HN 0.580 nan 8.370 nan 0.000 0.446 90 I N 0.724 121.412 120.570 0.197 0.000 2.521 90 I HA 0.243 4.414 4.170 0.002 0.000 0.277 90 I C -2.484 173.506 176.117 -0.212 0.000 1.054 90 I CA -2.177 59.139 61.300 0.028 0.000 1.117 90 I CB 1.751 39.761 38.000 0.016 0.000 1.217 90 I HN 0.127 nan 8.210 nan 0.000 0.469 91 P HA 0.189 nan 4.420 nan 0.000 0.269 91 P C -2.391 174.619 177.300 -0.484 0.000 1.215 91 P CA -0.947 61.653 63.100 -0.832 0.000 0.780 91 P CB -0.333 31.112 31.700 -0.425 0.000 0.898 92 P HA 0.159 nan 4.420 nan 0.000 0.272 92 P C -0.553 176.645 177.300 -0.170 0.000 1.240 92 P CA -0.326 62.624 63.100 -0.249 0.000 0.791 92 P CB 0.213 31.791 31.700 -0.204 0.000 0.978 93 A N 2.050 124.805 122.820 -0.107 0.000 2.483 93 A HA 0.203 4.524 4.320 0.002 0.000 0.238 93 A C 0.537 178.082 177.584 -0.064 0.000 1.070 93 A CA -0.295 51.699 52.037 -0.073 0.000 0.770 93 A CB -0.678 18.292 19.000 -0.049 0.000 1.008 93 A HN 0.522 nan 8.150 nan 0.000 0.497 94 L N 0.861 122.055 121.223 -0.048 0.000 2.467 94 L HA 0.284 4.625 4.340 0.002 0.000 0.270 94 L C 1.959 178.813 176.870 -0.027 0.000 1.205 94 L CA 0.374 55.194 54.840 -0.034 0.000 0.828 94 L CB 0.008 42.053 42.059 -0.024 0.000 1.101 94 L HN 1.044 nan 8.230 nan 0.000 0.479 95 E N 2.080 122.268 120.200 -0.020 0.000 2.112 95 E HA 0.155 4.506 4.350 0.002 0.000 0.190 95 E C 0.893 177.486 176.600 -0.012 0.000 0.979 95 E CA 1.028 57.418 56.400 -0.015 0.000 0.814 95 E CB -0.059 29.634 29.700 -0.012 0.000 0.762 95 E HN 0.923 nan 8.360 nan 0.000 0.460 96 G N -0.358 108.435 108.800 -0.010 0.000 3.262 96 G HA2 0.443 4.404 3.960 0.002 0.000 0.229 96 G HA3 0.443 4.404 3.960 0.002 0.000 0.229 96 G C 0.374 175.269 174.900 -0.008 0.000 1.280 96 G CA 0.312 45.408 45.100 -0.008 0.000 0.951 96 G HN 0.737 nan 8.290 nan 0.000 0.589 97 S N -1.475 114.222 115.700 -0.005 0.000 2.589 97 S HA 0.677 5.148 4.470 0.002 0.000 0.265 97 S C 0.516 175.114 174.600 -0.004 0.000 1.342 97 S CA 0.705 58.903 58.200 -0.004 0.000 1.005 97 S CB 0.941 64.139 63.200 -0.003 0.000 0.909 97 S HN 2.458 nan 8.310 nan 0.000 0.555 98 G N 0.055 108.853 108.800 -0.003 0.000 2.346 98 G HA2 0.240 4.202 3.960 0.002 0.000 0.294 98 G HA3 0.240 4.202 3.960 0.002 0.000 0.294 98 G C -1.604 173.296 174.900 0.000 0.000 1.294 98 G CA -0.631 44.468 45.100 -0.000 0.000 0.962 98 G HN 0.790 nan 8.290 nan 0.000 0.508 99 I N 1.030 121.602 120.570 0.004 0.000 2.404 99 I HA 0.683 4.855 4.170 0.002 0.000 0.293 99 I C 0.612 176.734 176.117 0.009 0.000 0.992 99 I CA -0.718 60.587 61.300 0.007 0.000 1.149 99 I CB 0.932 38.939 38.000 0.011 0.000 1.315 99 I HN 1.056 nan 8.210 nan 0.000 0.446 100 A N 6.555 129.379 122.820 0.007 0.000 2.330 100 A HA 0.748 5.069 4.320 0.002 0.000 0.327 100 A C -0.614 176.986 177.584 0.027 0.000 1.155 100 A CA -0.522 51.520 52.037 0.009 0.000 0.803 100 A CB 1.389 20.379 19.000 -0.016 0.000 1.208 100 A HN 0.438 nan 8.150 nan 0.000 0.477 101 V N 1.504 121.450 119.914 0.054 0.000 2.435 101 V HA 0.706 4.827 4.120 0.002 0.000 0.290 101 V C 0.423 176.587 176.094 0.116 0.000 1.030 101 V CA -0.085 62.259 62.300 0.074 0.000 0.881 101 V CB 1.298 33.167 31.823 0.077 0.000 0.983 101 V HN 1.206 nan 8.190 nan 0.000 0.445 102 A N 5.887 128.768 122.820 0.101 0.000 2.356 102 A HA 0.870 5.192 4.320 0.002 0.000 0.310 102 A C -1.047 176.601 177.584 0.107 0.000 1.075 102 A CA -0.547 51.571 52.037 0.136 0.000 0.746 102 A CB 1.069 20.134 19.000 0.107 0.000 1.221 102 A HN 0.775 nan 8.150 nan 0.000 0.443 103 L N 2.103 123.393 121.223 0.113 0.000 2.307 103 L HA 0.609 4.950 4.340 0.002 0.000 0.284 103 L C 0.483 177.396 176.870 0.070 0.000 1.023 103 L CA -0.563 54.318 54.840 0.067 0.000 0.810 103 L CB 1.676 43.757 42.059 0.036 0.000 1.231 103 L HN 0.827 nan 8.230 nan 0.000 0.423 104 R N 1.796 122.329 120.500 0.054 0.000 2.295 104 R HA 0.387 4.728 4.340 0.002 0.000 0.324 104 R C -0.542 175.757 176.300 -0.003 0.000 0.968 104 R CA -0.375 55.753 56.100 0.046 0.000 0.837 104 R CB 1.468 31.812 30.300 0.074 0.000 1.133 104 R HN 0.713 nan 8.270 nan 0.000 0.450 105 T N 1.543 116.086 114.554 -0.019 0.000 2.767 105 T HA 0.283 4.634 4.350 0.002 0.000 0.284 105 T C -0.394 174.261 174.700 -0.074 0.000 0.973 105 T CA -0.781 61.297 62.100 -0.036 0.000 0.996 105 T CB 1.180 70.042 68.868 -0.011 0.000 0.927 105 T HN 0.570 nan 8.240 nan 0.000 0.456 106 K N 4.535 124.882 120.400 -0.089 0.000 2.339 106 K HA 0.588 4.909 4.320 0.002 0.000 0.264 106 K C -1.303 175.295 176.600 -0.004 0.000 0.986 106 K CA -0.833 55.381 56.287 -0.122 0.000 0.866 106 K CB 0.633 32.971 32.500 -0.269 0.000 1.103 106 K HN 0.658 nan 8.250 nan 0.000 0.441 107 L N 3.521 124.819 121.223 0.124 0.000 2.354 107 L HA 0.467 4.808 4.340 0.002 0.000 0.269 107 L C -0.359 176.715 176.870 0.341 0.000 1.005 107 L CA -1.012 53.950 54.840 0.204 0.000 0.819 107 L CB 1.933 44.091 42.059 0.165 0.000 1.311 107 L HN 0.471 nan 8.230 nan 0.000 0.423 108 K N 2.224 122.765 120.400 0.236 0.000 2.379 108 K HA 0.360 4.681 4.320 0.002 0.000 0.284 108 K C -0.957 175.587 176.600 -0.092 0.000 1.044 108 K CA -0.321 55.980 56.287 0.024 0.000 0.974 108 K CB 0.847 33.233 32.500 -0.190 0.000 0.962 108 K HN 0.226 nan 8.250 nan 0.000 0.474 109 L N 5.511 126.708 121.223 -0.044 0.000 2.342 109 L HA 0.401 4.742 4.340 0.002 0.000 0.276 109 L C -1.395 175.583 176.870 0.179 0.000 0.997 109 L CA -0.120 54.721 54.840 0.002 0.000 0.838 109 L CB 0.335 42.386 42.059 -0.013 0.000 1.224 109 L HN 0.484 nan 8.230 nan 0.000 0.416 110 F N 4.159 124.157 119.950 0.079 0.000 2.394 110 F HA 0.286 4.814 4.527 0.003 0.000 0.340 110 F C -0.537 175.368 175.800 0.175 0.000 1.105 110 F CA -0.899 57.164 58.000 0.104 0.000 1.124 110 F CB 1.209 40.244 39.000 0.058 0.000 1.145 110 F HN 0.446 nan 8.300 nan 0.000 0.505 111 Y N 3.949 124.434 120.300 0.308 0.000 2.328 111 Y HA 0.378 4.929 4.550 0.002 0.000 0.337 111 Y C -0.395 175.611 175.900 0.177 0.000 1.008 111 Y CA -1.051 57.185 58.100 0.227 0.000 1.129 111 Y CB 0.835 39.440 38.460 0.242 0.000 1.185 111 Y HN 0.495 nan 8.280 nan 0.000 0.476 112 R N 8.503 128.777 120.500 -0.377 0.000 2.272 112 R HA 0.452 4.794 4.340 0.002 0.000 0.323 112 R C -2.877 173.137 176.300 -0.476 0.000 1.002 112 R CA -2.109 53.829 56.100 -0.270 0.000 0.900 112 R CB 0.749 31.021 30.300 -0.046 0.000 1.151 112 R HN 0.444 nan 8.270 nan 0.000 0.507 113 P HA 0.009 nan 4.420 nan 0.000 0.270 113 P C -0.182 177.064 177.300 -0.091 0.000 1.223 113 P CA -0.088 62.923 63.100 -0.148 0.000 0.785 113 P CB 0.747 32.467 31.700 0.033 0.000 0.923 114 K N 1.610 121.995 120.400 -0.024 0.000 2.074 114 K HA -0.214 4.107 4.320 0.002 0.000 0.209 114 K C 1.918 178.517 176.600 -0.001 0.000 1.048 114 K CA 2.051 58.337 56.287 -0.002 0.000 0.926 114 K CB -0.720 31.795 32.500 0.025 0.000 0.713 114 K HN 0.455 nan 8.250 nan 0.000 0.444 115 A N 1.076 123.893 122.820 -0.007 0.000 2.070 115 A HA -0.100 4.221 4.320 0.002 0.000 0.220 115 A C 1.867 179.447 177.584 -0.007 0.000 1.159 115 A CA 1.182 53.214 52.037 -0.009 0.000 0.656 115 A CB -0.404 18.584 19.000 -0.020 0.000 0.800 115 A HN 0.200 nan 8.150 nan 0.000 0.453 116 L N -0.509 120.702 121.223 -0.019 0.000 2.607 116 L HA 0.224 4.565 4.340 0.002 0.000 0.228 116 L C 0.007 176.959 176.870 0.137 0.000 1.123 116 L CA -0.396 54.458 54.840 0.024 0.000 0.890 116 L CB -0.293 41.678 42.059 -0.146 0.000 1.103 116 L HN 0.251 nan 8.230 nan 0.000 0.468 117 L N 0.836 122.100 121.223 0.069 0.000 2.461 117 L HA 0.039 4.380 4.340 0.002 0.000 0.272 117 L C 0.955 177.866 176.870 0.068 0.000 1.197 117 L CA -0.022 54.859 54.840 0.068 0.000 0.836 117 L CB 0.234 42.314 42.059 0.034 0.000 1.105 117 L HN 0.201 nan 8.230 nan 0.000 0.477 118 E N 0.833 121.065 120.200 0.053 0.000 3.673 118 E HA -0.212 4.139 4.350 0.002 0.000 0.309 118 E C 0.911 177.527 176.600 0.026 0.000 0.819 118 E CA 1.215 57.634 56.400 0.031 0.000 1.111 118 E CB -1.799 27.916 29.700 0.026 0.000 1.561 118 E HN 1.018 nan 8.360 nan 0.000 0.450 119 G N -0.230 108.607 108.800 0.061 0.000 3.228 119 G HA2 0.104 4.066 3.960 0.002 0.000 0.245 119 G HA3 0.104 4.066 3.960 0.002 0.000 0.245 119 G C 1.237 176.037 174.900 -0.167 0.000 1.051 119 G CA 0.254 45.387 45.100 0.055 0.000 0.809 119 G HN 0.102 nan 8.290 nan 0.000 0.531 120 R N 1.253 121.537 120.500 -0.360 0.000 2.075 120 R HA 0.023 4.364 4.340 0.002 0.000 0.232 120 R C 1.276 177.269 176.300 -0.511 0.000 1.126 120 R CA 0.662 56.263 56.100 -0.832 0.000 0.963 120 R CB -0.407 29.615 30.300 -0.463 0.000 0.858 120 R HN 0.143 nan 8.270 nan 0.000 0.435 121 K N 0.184 120.413 120.400 -0.285 0.000 2.453 121 K HA 0.141 4.462 4.320 0.002 0.000 0.280 121 K C 0.408 176.750 176.600 -0.430 0.000 1.045 121 K CA 1.154 57.298 56.287 -0.238 0.000 1.059 121 K CB -0.058 32.391 32.500 -0.085 0.000 0.901 121 K HN 0.438 nan 8.250 nan 0.000 0.475 122 G N 2.915 111.181 108.800 -0.890 0.000 2.166 122 G HA2 -0.362 3.599 3.960 0.002 0.000 0.260 122 G HA3 -0.362 3.599 3.960 0.002 0.000 0.260 122 G C 0.939 175.313 174.900 -0.877 0.000 0.986 122 G CA 0.642 44.781 45.100 -1.602 0.000 0.683 122 G HN 0.885 nan 8.290 nan 0.000 0.527 123 A N -0.217 122.267 122.820 -0.561 0.000 2.024 123 A HA 0.097 4.418 4.320 0.002 0.000 0.220 123 A C 1.961 179.417 177.584 -0.214 0.000 1.164 123 A CA 2.185 54.087 52.037 -0.225 0.000 0.643 123 A CB -0.306 18.640 19.000 -0.091 0.000 0.806 123 A HN 0.598 nan 8.150 nan 0.000 0.451 124 E N 0.277 120.100 120.200 -0.628 0.000 2.219 124 E HA -0.207 4.144 4.350 0.002 0.000 0.198 124 E C 1.766 178.156 176.600 -0.350 0.000 0.998 124 E CA 1.471 57.393 56.400 -0.798 0.000 0.818 124 E CB -0.246 28.954 29.700 -0.834 0.000 0.741 124 E HN 0.761 nan 8.360 nan 0.000 0.477 125 E N -0.564 119.473 120.200 -0.270 0.000 2.209 125 E HA -0.134 4.217 4.350 0.002 0.000 0.196 125 E C 1.983 178.563 176.600 -0.034 0.000 0.993 125 E CA 0.895 57.252 56.400 -0.073 0.000 0.819 125 E CB -0.182 29.500 29.700 -0.031 0.000 0.745 125 E HN 0.383 nan 8.360 nan 0.000 0.477 126 G N 0.963 109.743 108.800 -0.033 0.000 2.744 126 G HA2 -0.034 3.927 3.960 0.002 0.000 0.211 126 G HA3 -0.034 3.927 3.960 0.002 0.000 0.211 126 G C 0.737 175.670 174.900 0.054 0.000 1.143 126 G CA -0.274 44.842 45.100 0.027 0.000 0.788 126 G HN 0.062 nan 8.290 nan 0.000 0.534 127 I N 1.848 122.445 120.570 0.044 0.000 2.683 127 I HA 0.012 4.183 4.170 0.002 0.000 0.286 127 I C 0.275 176.444 176.117 0.088 0.000 1.175 127 I CA 0.182 61.544 61.300 0.103 0.000 1.429 127 I CB 0.870 38.933 38.000 0.105 0.000 1.371 127 I HN -0.078 nan 8.210 nan 0.000 0.569 128 S N 6.430 122.192 115.700 0.105 0.000 2.578 128 S HA 0.509 4.980 4.470 0.002 0.000 0.283 128 S C -0.452 174.199 174.600 0.085 0.000 1.195 128 S CA -0.613 57.633 58.200 0.078 0.000 1.050 128 S CB 1.411 64.648 63.200 0.063 0.000 1.012 128 S HN 0.223 nan 8.310 nan 0.000 0.511 129 L N 3.134 124.392 121.223 0.059 0.000 2.272 129 L HA 0.477 4.818 4.340 0.002 0.000 0.289 129 L C -0.155 176.741 176.870 0.043 0.000 1.032 129 L CA 0.178 55.049 54.840 0.051 0.000 0.810 129 L CB 1.007 43.087 42.059 0.036 0.000 1.205 129 L HN 0.681 nan 8.230 nan 0.000 0.422 130 Q N 1.642 121.469 119.800 0.045 0.000 2.375 130 Q HA 0.532 4.873 4.340 0.002 0.000 0.271 130 Q C -0.714 175.305 176.000 0.031 0.000 1.074 130 Q CA -0.674 55.151 55.803 0.036 0.000 0.808 130 Q CB 2.409 31.170 28.738 0.038 0.000 1.327 130 Q HN 0.552 nan 8.270 nan 0.000 0.441 131 S N 1.671 117.386 115.700 0.024 0.000 2.584 131 S HA 0.439 4.911 4.470 0.002 0.000 0.273 131 S C -0.304 174.308 174.600 0.020 0.000 1.311 131 S CA -0.628 57.585 58.200 0.020 0.000 1.034 131 S CB 0.551 63.761 63.200 0.016 0.000 0.939 131 S HN 0.311 nan 8.310 nan 0.000 0.513 132 R N 1.566 122.077 120.500 0.019 0.000 2.832 132 R HA 0.352 4.693 4.340 0.002 0.000 0.271 132 R C -2.115 174.193 176.300 0.014 0.000 0.996 132 R CA -2.307 53.803 56.100 0.017 0.000 0.977 132 R CB 0.089 30.401 30.300 0.020 0.000 1.168 132 R HN 0.304 nan 8.270 nan 0.000 0.482 133 P HA -0.130 nan 4.420 nan 0.000 0.221 133 P C 0.344 177.650 177.300 0.010 0.000 1.145 133 P CA 1.165 64.272 63.100 0.011 0.000 0.795 133 P CB 0.181 31.887 31.700 0.010 0.000 0.775 134 D N -1.877 118.530 120.400 0.011 0.000 2.328 134 D HA 0.097 4.739 4.640 0.002 0.000 0.226 134 D C 1.395 177.701 176.300 0.011 0.000 1.066 134 D CA 0.472 54.478 54.000 0.011 0.000 0.861 134 D CB -0.922 39.885 40.800 0.011 0.000 0.912 134 D HN 0.215 nan 8.370 nan 0.000 0.521 135 G N 0.339 109.146 108.800 0.011 0.000 2.176 135 G HA2 -0.324 3.637 3.960 0.002 0.000 0.253 135 G HA3 -0.324 3.637 3.960 0.002 0.000 0.253 135 G C 0.256 175.163 174.900 0.012 0.000 0.979 135 G CA -0.116 44.991 45.100 0.011 0.000 0.641 135 G HN 0.461 nan 8.290 nan 0.000 0.530 136 R N 0.667 121.175 120.500 0.014 0.000 2.490 136 R HA 0.540 4.881 4.340 0.002 0.000 0.278 136 R C 0.560 176.871 176.300 0.018 0.000 1.069 136 R CA 0.517 56.626 56.100 0.016 0.000 1.080 136 R CB 0.929 31.240 30.300 0.018 0.000 1.030 136 R HN 0.286 nan 8.270 nan 0.000 0.491 137 T N 1.551 116.116 114.554 0.018 0.000 2.824 137 T HA 0.445 4.796 4.350 0.002 0.000 0.280 137 T C -0.104 174.614 174.700 0.030 0.000 0.995 137 T CA -0.904 61.210 62.100 0.023 0.000 1.009 137 T CB 0.832 69.712 68.868 0.020 0.000 0.955 137 T HN 0.221 nan 8.240 nan 0.000 0.452 138 M N 4.292 123.917 119.600 0.041 0.000 2.268 138 M HA 0.423 4.905 4.480 0.002 0.000 0.344 138 M C -0.578 175.770 176.300 0.080 0.000 1.106 138 M CA -1.196 54.141 55.300 0.061 0.000 1.010 138 M CB 1.058 33.699 32.600 0.068 0.000 1.649 138 M HN 0.664 nan 8.290 nan 0.000 0.443 139 L N 4.620 125.899 121.223 0.093 0.000 2.313 139 L HA 0.436 4.777 4.340 0.002 0.000 0.282 139 L C -0.927 176.147 176.870 0.339 0.000 1.092 139 L CA 0.048 54.977 54.840 0.148 0.000 0.831 139 L CB 0.521 42.595 42.059 0.025 0.000 1.159 139 L HN 0.486 nan 8.230 nan 0.000 0.442 140 V N 4.760 124.860 119.914 0.309 0.000 2.531 140 V HA 0.334 4.456 4.120 0.002 0.000 0.301 140 V C -0.088 176.096 176.094 0.150 0.000 1.034 140 V CA -0.885 61.551 62.300 0.228 0.000 0.865 140 V CB 1.637 33.522 31.823 0.103 0.000 0.995 140 V HN 0.710 nan 8.190 nan 0.000 0.424 141 N N 3.239 121.853 118.700 -0.143 0.000 2.739 141 N HA 0.037 4.778 4.740 0.002 0.000 0.266 141 N C 1.114 176.563 175.510 -0.102 0.000 1.168 141 N CA 0.106 53.024 53.050 -0.220 0.000 1.055 141 N CB 0.832 38.870 38.487 -0.749 0.000 1.393 141 N HN 0.851 nan 8.380 nan 0.000 0.514 142 T N -1.452 113.105 114.554 0.005 0.000 3.272 142 T HA 0.027 4.378 4.350 0.002 0.000 0.250 142 T C 1.024 175.727 174.700 0.006 0.000 1.082 142 T CA -0.300 61.797 62.100 -0.005 0.000 0.968 142 T CB -0.478 68.400 68.868 0.018 0.000 1.015 142 T HN 0.422 nan 8.240 nan 0.000 0.563 143 T N -0.917 113.656 114.554 0.032 0.000 2.936 143 T HA 0.504 4.855 4.350 0.002 0.000 0.282 143 T C -2.363 172.277 174.700 -0.101 0.000 1.003 143 T CA -1.977 60.155 62.100 0.054 0.000 1.005 143 T CB 1.693 70.725 68.868 0.273 0.000 1.097 143 T HN -0.186 nan 8.240 nan 0.000 0.532 144 P HA 0.212 nan 4.420 nan 0.000 0.249 144 P C -0.850 176.039 177.300 -0.685 0.000 1.229 144 P CA 0.241 63.063 63.100 -0.463 0.000 0.788 144 P CB -0.264 31.071 31.700 -0.608 0.000 1.072 145 Y N -0.794 119.265 120.300 -0.401 0.000 2.509 145 Y HA 0.436 4.987 4.550 0.002 0.000 0.341 145 Y C 0.809 176.082 175.900 -1.046 0.000 1.038 145 Y CA -1.387 56.330 58.100 -0.639 0.000 1.089 145 Y CB 1.162 39.277 38.460 -0.576 0.000 1.241 145 Y HN -0.344 nan 8.280 nan 0.000 0.468 146 I N 3.041 123.161 120.570 -0.751 0.000 2.371 146 I HA 0.231 4.402 4.170 0.002 0.000 0.290 146 I C -0.850 174.906 176.117 -0.602 0.000 1.028 146 I CA 0.031 60.884 61.300 -0.745 0.000 1.345 146 I CB 0.323 37.791 38.000 -0.886 0.000 1.407 146 I HN 0.374 nan 8.210 nan 0.000 0.501 147 F N 4.047 124.033 119.950 0.059 0.000 2.523 147 F HA 0.708 5.236 4.527 0.002 0.000 0.329 147 F C 0.350 176.272 175.800 0.203 0.000 1.061 147 F CA -0.973 57.121 58.000 0.157 0.000 0.967 147 F CB 1.622 40.744 39.000 0.205 0.000 1.218 147 F HN 0.383 nan 8.300 nan 0.000 0.480 148 A N 3.124 126.189 122.820 0.408 0.000 2.536 148 A HA 0.654 4.975 4.320 0.002 0.000 0.329 148 A C -0.853 176.863 177.584 0.220 0.000 1.321 148 A CA -0.376 51.831 52.037 0.282 0.000 0.804 148 A CB -0.296 18.850 19.000 0.243 0.000 1.126 148 A HN 0.712 nan 8.150 nan 0.000 0.480 149 I N 2.348 123.023 120.570 0.174 0.000 2.325 149 I HA 0.309 4.480 4.170 0.002 0.000 0.291 149 I C 1.453 177.603 176.117 0.055 0.000 1.019 149 I CA 0.104 61.458 61.300 0.091 0.000 1.302 149 I CB 1.912 39.921 38.000 0.014 0.000 1.401 149 I HN 0.670 nan 8.210 nan 0.000 0.485 150 G N 3.684 112.515 108.800 0.050 0.000 2.545 150 G HA2 0.088 4.049 3.960 0.002 0.000 0.212 150 G HA3 0.088 4.049 3.960 0.002 0.000 0.212 150 G C 0.406 175.312 174.900 0.011 0.000 1.144 150 G CA 0.214 45.335 45.100 0.035 0.000 0.813 150 G HN 0.523 nan 8.290 nan 0.000 0.531 151 S N -0.794 114.907 115.700 0.002 0.000 2.540 151 S HA 0.582 5.053 4.470 0.002 0.000 0.275 151 S C -0.995 173.592 174.600 -0.022 0.000 1.123 151 S CA -0.581 57.612 58.200 -0.012 0.000 0.907 151 S CB 1.941 65.135 63.200 -0.011 0.000 1.081 151 S HN 0.151 nan 8.310 nan 0.000 0.476 152 L N 2.902 124.107 121.223 -0.031 0.000 2.307 152 L HA 0.619 4.960 4.340 0.002 0.000 0.282 152 L C -0.892 175.964 176.870 -0.024 0.000 1.051 152 L CA -0.552 54.268 54.840 -0.033 0.000 0.804 152 L CB 0.579 42.612 42.059 -0.043 0.000 1.197 152 L HN 0.387 nan 8.230 nan 0.000 0.431 153 L N 1.714 122.925 121.223 -0.020 0.000 2.354 153 L HA 0.467 4.808 4.340 0.002 0.000 0.269 153 L C -0.529 176.332 176.870 -0.015 0.000 1.005 153 L CA -1.026 53.803 54.840 -0.019 0.000 0.819 153 L CB 2.053 44.098 42.059 -0.023 0.000 1.311 153 L HN 0.598 nan 8.230 nan 0.000 0.423 154 D N 0.822 121.214 120.400 -0.014 0.000 2.478 154 D HA 0.160 4.801 4.640 0.002 0.000 0.269 154 D C 1.296 177.589 176.300 -0.011 0.000 1.232 154 D CA -0.207 53.787 54.000 -0.011 0.000 1.059 154 D CB 0.660 41.455 40.800 -0.009 0.000 1.104 154 D HN 0.550 nan 8.370 nan 0.000 0.566 155 G N -1.204 107.591 108.800 -0.008 0.000 2.479 155 G HA2 -0.271 3.690 3.960 0.002 0.000 0.220 155 G HA3 -0.271 3.690 3.960 0.002 0.000 0.220 155 G C 0.882 175.775 174.900 -0.012 0.000 1.115 155 G CA 0.445 45.540 45.100 -0.008 0.000 0.757 155 G HN 0.642 nan 8.290 nan 0.000 0.560 156 N N -0.305 118.387 118.700 -0.013 0.000 2.280 156 N HA 0.313 5.054 4.740 0.002 0.000 0.192 156 N C 1.430 176.928 175.510 -0.020 0.000 1.109 156 N CA 0.356 53.397 53.050 -0.015 0.000 0.855 156 N CB 0.456 38.935 38.487 -0.013 0.000 0.974 156 N HN 0.296 nan 8.380 nan 0.000 0.482 157 G N -0.164 108.623 108.800 -0.022 0.000 2.159 157 G HA2 -0.321 3.640 3.960 0.002 0.000 0.256 157 G HA3 -0.321 3.640 3.960 0.002 0.000 0.256 157 G C 0.219 175.105 174.900 -0.024 0.000 0.977 157 G CA 0.514 45.597 45.100 -0.027 0.000 0.652 157 G HN 0.577 nan 8.290 nan 0.000 0.531 158 K N 0.565 120.954 120.400 -0.019 0.000 2.249 158 K HA 0.720 5.041 4.320 0.002 0.000 0.280 158 K C 0.529 177.119 176.600 -0.016 0.000 1.033 158 K CA 0.290 56.566 56.287 -0.017 0.000 0.946 158 K CB 0.527 33.018 32.500 -0.014 0.000 1.005 158 K HN 0.758 nan 8.250 nan 0.000 0.469 159 K N 1.908 122.298 120.400 -0.016 0.000 2.484 159 K HA 0.180 4.501 4.320 0.002 0.000 0.280 159 K C -0.681 175.911 176.600 -0.014 0.000 1.013 159 K CA 0.109 56.387 56.287 -0.015 0.000 1.029 159 K CB 0.009 32.501 32.500 -0.013 0.000 0.902 159 K HN 0.597 nan 8.250 nan 0.000 0.481 160 I N 4.030 124.591 120.570 -0.015 0.000 2.354 160 I HA 0.228 4.399 4.170 0.002 0.000 0.292 160 I C 0.169 176.277 176.117 -0.014 0.000 0.989 160 I CA -0.702 60.590 61.300 -0.014 0.000 1.188 160 I CB 1.739 39.730 38.000 -0.016 0.000 1.342 160 I HN 0.731 nan 8.210 nan 0.000 0.457 161 A N 4.641 127.454 122.820 -0.011 0.000 2.445 161 A HA 0.564 4.886 4.320 0.002 0.000 0.242 161 A C 0.195 177.772 177.584 -0.011 0.000 1.075 161 A CA 0.027 52.058 52.037 -0.009 0.000 0.777 161 A CB 0.060 19.056 19.000 -0.006 0.000 1.013 161 A HN 0.747 nan 8.150 nan 0.000 0.493 162 T N -0.166 114.381 114.554 -0.010 0.000 2.909 162 T HA 0.502 4.853 4.350 0.002 0.000 0.299 162 T C -0.549 174.148 174.700 -0.005 0.000 1.073 162 T CA -0.689 61.404 62.100 -0.012 0.000 0.999 162 T CB 1.143 69.999 68.868 -0.021 0.000 1.098 162 T HN 0.630 nan 8.240 nan 0.000 0.477 163 D N 0.856 121.255 120.400 -0.002 0.000 2.622 163 D HA 0.096 4.738 4.640 0.002 0.000 0.227 163 D C 1.674 177.978 176.300 0.006 0.000 1.159 163 D CA 1.594 55.596 54.000 0.003 0.000 0.865 163 D CB 0.337 41.140 40.800 0.005 0.000 1.207 163 D HN 0.766 nan 8.370 nan 0.000 0.492 164 N N 1.715 120.421 118.700 0.010 0.000 2.142 164 N HA -0.096 4.645 4.740 0.002 0.000 0.186 164 N C 1.961 177.483 175.510 0.020 0.000 1.023 164 N CA 1.569 54.628 53.050 0.014 0.000 0.852 164 N CB -1.062 37.434 38.487 0.015 0.000 0.998 164 N HN 0.519 nan 8.380 nan 0.000 0.424 165 G N -0.750 108.063 108.800 0.022 0.000 2.443 165 G HA2 -0.090 3.871 3.960 0.002 0.000 0.219 165 G HA3 -0.090 3.871 3.960 0.002 0.000 0.219 165 G C 1.702 176.621 174.900 0.030 0.000 1.131 165 G CA 1.769 46.886 45.100 0.030 0.000 0.775 165 G HN 0.522 nan 8.290 nan 0.000 0.547 166 T N 0.658 115.222 114.554 0.017 0.000 2.851 166 T HA -0.060 4.292 4.350 0.002 0.000 0.262 166 T C 2.658 177.355 174.700 -0.005 0.000 1.043 166 T CA 1.549 63.651 62.100 0.003 0.000 1.140 166 T CB -0.406 68.454 68.868 -0.012 0.000 0.872 166 T HN 0.241 nan 8.240 nan 0.000 0.446 167 T N 2.307 116.862 114.554 0.001 0.000 2.737 167 T HA -0.134 4.217 4.350 0.002 0.000 0.269 167 T C 2.128 176.844 174.700 0.026 0.000 1.040 167 T CA 1.048 63.151 62.100 0.005 0.000 1.142 167 T CB -0.195 68.679 68.868 0.010 0.000 0.861 167 T HN 0.275 nan 8.240 nan 0.000 0.456 168 Q N 0.732 120.556 119.800 0.040 0.000 2.096 168 Q HA 0.092 4.433 4.340 0.002 0.000 0.197 168 Q C 2.379 178.433 176.000 0.090 0.000 0.964 168 Q CA 0.988 56.830 55.803 0.066 0.000 0.838 168 Q CB -0.242 28.535 28.738 0.065 0.000 0.906 168 Q HN 0.472 nan 8.270 nan 0.000 0.444 169 K N 0.548 120.997 120.400 0.081 0.000 2.097 169 K HA -0.056 4.266 4.320 0.002 0.000 0.206 169 K C 2.176 178.856 176.600 0.134 0.000 1.049 169 K CA 0.712 57.071 56.287 0.120 0.000 0.933 169 K CB -0.099 32.469 32.500 0.114 0.000 0.717 169 K HN 0.170 nan 8.250 nan 0.000 0.442 170 L N 0.844 122.084 121.223 0.029 0.000 2.201 170 L HA -0.154 4.187 4.340 0.002 0.000 0.212 170 L C 2.150 179.084 176.870 0.106 0.000 1.105 170 L CA 0.700 55.519 54.840 -0.036 0.000 0.775 170 L CB -0.274 41.716 42.059 -0.115 0.000 0.913 170 L HN 0.191 nan 8.230 nan 0.000 0.440 171 L N -1.094 120.202 121.223 0.122 0.000 2.275 171 L HA -0.097 4.244 4.340 0.002 0.000 0.215 171 L C 1.221 178.219 176.870 0.214 0.000 1.119 171 L CA 0.893 55.826 54.840 0.155 0.000 0.790 171 L CB 0.044 42.181 42.059 0.131 0.000 0.919 171 L HN 0.312 nan 8.230 nan 0.000 0.443 172 M N -0.414 119.322 119.600 0.227 0.000 2.067 172 M HA 0.248 4.729 4.480 0.002 0.000 0.214 172 M C -1.306 175.141 176.300 0.246 0.000 0.891 172 M CA -0.509 54.929 55.300 0.229 0.000 0.697 172 M CB 1.016 33.738 32.600 0.204 0.000 1.616 172 M HN -0.162 nan 8.290 nan 0.000 0.354 173 F N 3.670 123.672 119.950 0.086 0.000 2.334 173 F HA 0.511 5.039 4.527 0.002 0.000 0.365 173 F C -0.418 175.380 175.800 -0.004 0.000 1.124 173 F CA -0.589 57.460 58.000 0.082 0.000 1.166 173 F CB 0.602 39.706 39.000 0.174 0.000 1.355 173 F HN 0.493 nan 8.300 nan 0.000 0.532 174 M N 7.747 127.229 119.600 -0.198 0.000 2.255 174 M HA 0.359 4.840 4.480 0.002 0.000 0.336 174 M C -2.152 173.896 176.300 -0.420 0.000 1.135 174 M CA -1.700 53.417 55.300 -0.304 0.000 1.145 174 M CB 0.703 33.180 32.600 -0.205 0.000 1.473 174 M HN 0.300 nan 8.290 nan 0.000 0.462 175 P HA 0.041 nan 4.420 nan 0.000 0.260 175 P C 0.397 177.545 177.300 -0.253 0.000 1.172 175 P CA 1.317 64.229 63.100 -0.312 0.000 0.760 175 P CB 0.263 31.799 31.700 -0.273 0.000 0.773 176 G N 2.261 110.923 108.800 -0.231 0.000 2.253 176 G HA2 -0.213 3.748 3.960 0.002 0.000 0.251 176 G HA3 -0.213 3.748 3.960 0.002 0.000 0.251 176 G C 0.125 174.931 174.900 -0.156 0.000 0.998 176 G CA -0.172 44.832 45.100 -0.159 0.000 0.621 176 G HN 0.484 nan 8.290 nan 0.000 0.524 177 D N 1.700 121.947 120.400 -0.256 0.000 2.368 177 D HA 0.520 5.161 4.640 0.002 0.000 0.240 177 D C 0.758 177.035 176.300 -0.037 0.000 1.169 177 D CA 0.849 54.752 54.000 -0.161 0.000 0.906 177 D CB 0.743 41.422 40.800 -0.202 0.000 1.187 177 D HN 0.818 nan 8.370 nan 0.000 0.435 178 E N -1.428 118.883 120.200 0.185 0.000 2.321 178 E HA 0.576 4.927 4.350 0.002 0.000 0.278 178 E C -1.315 175.445 176.600 0.268 0.000 0.902 178 E CA -1.011 55.556 56.400 0.278 0.000 0.758 178 E CB 1.624 31.406 29.700 0.136 0.000 1.213 178 E HN 0.155 nan 8.360 nan 0.000 0.426 179 V N -0.715 119.337 119.914 0.230 0.000 2.962 179 V HA 0.474 4.595 4.120 0.002 0.000 0.313 179 V C -0.364 175.761 176.094 0.052 0.000 1.099 179 V CA -1.131 61.227 62.300 0.098 0.000 0.971 179 V CB 1.650 33.485 31.823 0.019 0.000 1.028 179 V HN 0.915 nan 8.190 nan 0.000 0.430 180 Q N 1.642 121.463 119.800 0.034 0.000 2.332 180 Q HA 0.603 4.945 4.340 0.002 0.000 0.263 180 Q C -0.554 175.446 176.000 0.000 0.000 0.979 180 Q CA -0.194 55.621 55.803 0.022 0.000 0.885 180 Q CB 1.548 30.298 28.738 0.020 0.000 1.218 180 Q HN 1.257 nan 8.270 nan 0.000 0.405 181 V N 0.280 120.193 119.914 -0.001 0.000 3.130 181 V HA 0.546 4.667 4.120 0.002 0.000 0.310 181 V C -0.790 175.302 176.094 -0.004 0.000 1.158 181 V CA -1.322 60.969 62.300 -0.014 0.000 1.029 181 V CB 1.656 33.461 31.823 -0.031 0.000 1.057 181 V HN 0.841 nan 8.190 nan 0.000 0.436 182 K N 0.946 121.341 120.400 -0.007 0.000 2.414 182 K HA 0.294 4.615 4.320 0.002 0.000 0.272 182 K C 1.370 177.969 176.600 -0.000 0.000 0.993 182 K CA 0.783 57.069 56.287 -0.003 0.000 0.964 182 K CB 0.915 33.412 32.500 -0.005 0.000 0.925 182 K HN 1.110 nan 8.250 nan 0.000 0.487 183 G N 2.499 111.300 108.800 0.003 0.000 2.535 183 G HA2 -0.226 3.736 3.960 0.002 0.000 0.218 183 G HA3 -0.226 3.736 3.960 0.002 0.000 0.218 183 G C 0.849 175.751 174.900 0.004 0.000 1.122 183 G CA 0.566 45.669 45.100 0.005 0.000 0.769 183 G HN 0.845 nan 8.290 nan 0.000 0.549 184 N N 0.444 119.144 118.700 0.001 0.000 2.383 184 N HA 0.016 4.757 4.740 0.002 0.000 0.192 184 N C 0.295 175.804 175.510 -0.002 0.000 1.141 184 N CA -0.225 52.825 53.050 -0.000 0.000 0.851 184 N CB -0.138 38.348 38.487 -0.002 0.000 0.976 184 N HN 0.042 nan 8.380 nan 0.000 0.465 185 V N 1.189 121.101 119.914 -0.003 0.000 2.599 185 V HA -0.014 4.107 4.120 0.002 0.000 0.300 185 V C 1.242 177.336 176.094 0.001 0.000 1.034 185 V CA -0.017 62.280 62.300 -0.005 0.000 1.115 185 V CB 1.183 33.000 31.823 -0.010 0.000 0.934 185 V HN 0.046 nan 8.190 nan 0.000 0.485 186 V N 4.407 124.321 119.914 -0.000 0.000 3.097 186 V HA 0.202 4.323 4.120 0.002 0.000 0.223 186 V C 0.607 176.707 176.094 0.011 0.000 1.199 186 V CA 0.559 62.862 62.300 0.005 0.000 1.260 186 V CB 0.185 32.008 31.823 0.001 0.000 1.155 186 V HN 0.861 nan 8.190 nan 0.000 0.509 187 K N 0.521 120.925 120.400 0.005 0.000 2.313 187 K HA 0.764 5.086 4.320 0.002 0.000 0.235 187 K C -1.184 175.421 176.600 0.008 0.000 1.035 187 K CA -0.687 55.609 56.287 0.016 0.000 0.868 187 K CB 2.348 34.850 32.500 0.003 0.000 1.232 187 K HN 0.170 nan 8.250 nan 0.000 0.459 188 V N -2.249 117.682 119.914 0.028 0.000 2.876 188 V HA 0.459 4.581 4.120 0.002 0.000 0.312 188 V C -1.420 174.695 176.094 0.035 0.000 1.085 188 V CA -0.872 61.439 62.300 0.017 0.000 0.945 188 V CB 1.901 33.724 31.823 -0.001 0.000 1.017 188 V HN 0.717 nan 8.190 nan 0.000 0.428 189 D N 2.225 122.635 120.400 0.018 0.000 2.412 189 D HA 0.595 5.236 4.640 0.002 0.000 0.224 189 D C -0.547 175.791 176.300 0.064 0.000 1.093 189 D CA 0.547 54.558 54.000 0.018 0.000 0.850 189 D CB 1.404 42.201 40.800 -0.006 0.000 1.046 189 D HN 0.887 nan 8.370 nan 0.000 0.507 190 S N 3.404 119.181 115.700 0.128 0.000 2.521 190 S HA 0.459 4.930 4.470 0.002 0.000 0.295 190 S C -1.025 173.700 174.600 0.208 0.000 1.098 190 S CA -0.832 57.472 58.200 0.173 0.000 0.999 190 S CB 0.660 63.962 63.200 0.169 0.000 1.034 190 S HN 0.324 nan 8.310 nan 0.000 0.483 191 L N 5.659 127.000 121.223 0.196 0.000 2.500 191 L HA 0.262 4.603 4.340 0.002 0.000 0.272 191 L C 0.735 177.742 176.870 0.228 0.000 1.149 191 L CA 0.271 55.224 54.840 0.188 0.000 0.897 191 L CB -0.334 41.827 42.059 0.170 0.000 1.178 191 L HN 0.830 nan 8.230 nan 0.000 0.473 192 N N 1.912 120.745 118.700 0.221 0.000 2.285 192 N HA -0.010 4.731 4.740 0.002 0.000 0.262 192 N C 0.534 176.167 175.510 0.204 0.000 1.299 192 N CA -0.263 52.921 53.050 0.223 0.000 0.930 192 N CB 0.264 38.886 38.487 0.225 0.000 1.157 192 N HN 0.408 nan 8.380 nan 0.000 0.532 193 D N -1.647 118.877 120.400 0.207 0.000 2.218 193 D HA -0.126 4.515 4.640 0.002 0.000 0.204 193 D C 0.792 177.222 176.300 0.217 0.000 0.976 193 D CA 1.233 55.355 54.000 0.203 0.000 0.853 193 D CB -0.269 40.657 40.800 0.211 0.000 0.939 193 D HN 0.499 nan 8.370 nan 0.000 0.481 194 Y N -0.298 120.018 120.300 0.028 0.000 2.490 194 Y HA 0.251 4.802 4.550 0.002 0.000 0.281 194 Y C 1.839 177.739 175.900 -0.000 0.000 1.174 194 Y CA 0.402 58.504 58.100 0.004 0.000 1.295 194 Y CB 0.272 38.738 38.460 0.009 0.000 1.062 194 Y HN 0.022 nan 8.280 nan 0.000 0.522 195 G N 0.660 109.546 108.800 0.143 0.000 2.136 195 G HA2 -0.259 3.702 3.960 0.002 0.000 0.242 195 G HA3 -0.259 3.702 3.960 0.002 0.000 0.242 195 G C -0.186 174.769 174.900 0.090 0.000 0.989 195 G CA 0.125 45.275 45.100 0.083 0.000 0.682 195 G HN 0.454 nan 8.290 nan 0.000 0.522 196 E N -0.080 120.191 120.200 0.118 0.000 2.231 196 E HA 0.660 5.011 4.350 0.002 0.000 0.277 196 E C 0.222 176.871 176.600 0.083 0.000 0.999 196 E CA -1.092 55.358 56.400 0.083 0.000 0.827 196 E CB 1.686 31.428 29.700 0.071 0.000 1.101 196 E HN 0.239 nan 8.360 nan 0.000 0.393 197 L N 2.753 124.007 121.223 0.052 0.000 2.361 197 L HA 0.117 4.458 4.340 0.002 0.000 0.278 197 L C 0.234 177.105 176.870 0.002 0.000 1.113 197 L CA 0.303 55.170 54.840 0.045 0.000 0.849 197 L CB 0.291 42.364 42.059 0.022 0.000 1.155 197 L HN 0.478 nan 8.230 nan 0.000 0.452 198 Q N 1.721 121.528 119.800 0.012 0.000 2.387 198 Q HA 0.438 4.779 4.340 0.002 0.000 0.273 198 Q C -0.893 174.915 176.000 -0.320 0.000 1.089 198 Q CA -0.756 54.941 55.803 -0.176 0.000 0.824 198 Q CB 2.795 31.431 28.738 -0.171 0.000 1.367 198 Q HN 0.473 nan 8.270 nan 0.000 0.443 199 T N 1.424 115.659 114.554 -0.533 0.000 2.799 199 T HA 0.478 4.829 4.350 0.002 0.000 0.286 199 T C -1.284 172.995 174.700 -0.702 0.000 0.973 199 T CA -0.231 61.613 62.100 -0.427 0.000 1.035 199 T CB 0.325 69.033 68.868 -0.267 0.000 0.932 199 T HN 0.315 nan 8.240 nan 0.000 0.469 200 W N 1.098 122.359 121.300 -0.065 0.000 2.883 200 W HA 0.395 5.056 4.660 0.002 0.000 0.335 200 W C -0.119 176.362 176.519 -0.064 0.000 1.083 200 W CA -0.915 56.387 57.345 -0.071 0.000 1.233 200 W CB 1.171 30.569 29.460 -0.104 0.000 1.412 200 W HN 0.358 nan 8.180 nan 0.000 0.490 201 T N 4.651 119.314 114.554 0.182 0.000 2.761 201 T HA 0.378 4.729 4.350 0.002 0.000 0.296 201 T C 0.324 175.080 174.700 0.094 0.000 0.934 201 T CA -0.376 61.782 62.100 0.097 0.000 1.091 201 T CB -0.109 68.799 68.868 0.067 0.000 0.896 201 T HN 0.370 nan 8.240 nan 0.000 0.515 202 I N 1.101 121.706 120.570 0.058 0.000 3.502 202 I HA 0.588 4.759 4.170 0.002 0.000 0.302 202 I C 0.879 177.017 176.117 0.034 0.000 1.170 202 I CA -0.925 60.398 61.300 0.038 0.000 0.953 202 I CB 0.408 38.423 38.000 0.025 0.000 1.475 202 I HN 0.511 nan 8.210 nan 0.000 0.657 203 N N 0.297 119.016 118.700 0.032 0.000 2.782 203 N HA -0.181 4.561 4.740 0.002 0.000 0.251 203 N C -0.863 174.664 175.510 0.029 0.000 1.101 203 N CA 0.823 53.892 53.050 0.033 0.000 0.764 203 N CB -1.060 37.446 38.487 0.031 0.000 1.122 203 N HN 0.680 nan 8.380 nan 0.000 0.561 204 K N 0.827 121.244 120.400 0.028 0.000 2.310 204 K HA 0.111 4.432 4.320 0.002 0.000 0.290 204 K C 0.942 177.556 176.600 0.023 0.000 1.077 204 K CA -0.304 55.999 56.287 0.026 0.000 0.922 204 K CB 0.847 33.364 32.500 0.029 0.000 1.057 204 K HN 0.117 nan 8.250 nan 0.000 0.479 205 K N 2.312 122.725 120.400 0.021 0.000 2.108 205 K HA 0.052 4.373 4.320 0.002 0.000 0.204 205 K C 0.829 177.439 176.600 0.017 0.000 1.036 205 K CA 0.874 57.173 56.287 0.019 0.000 0.965 205 K CB 0.069 32.580 32.500 0.018 0.000 0.804 205 K HN 0.640 nan 8.250 nan 0.000 0.454 206 K N 0.000 120.409 120.400 0.016 0.000 2.780 206 K HA 0.000 4.321 4.320 0.002 0.000 0.191 206 K CA 0.000 56.295 56.287 0.014 0.000 0.838 206 K CB 0.000 32.508 32.500 0.013 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543