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 3lw8_1_A DATA FIRST_RESID -3 DATA SEQUENCE GPLGSAAIRK KLVIVGDGAC GKTCLLIVFS KDQFPEVYVP TVFENYVADI DATA SEQUENCE EVDGKQVELA LWDTAGQEDY DRLRPLSYPD TDVILMCFSI DSPDSLENIP DATA SEQUENCE EKWTPEVKHF CPNVPIILVG NKKDLRNDEH TRRELAKMKQ EPVKPEEGRD DATA SEQUENCE MANRIGAFGY MECSAKTKDG VREVFEMATR AALQA 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -3 G C 0.000 174.905 174.900 0.008 0.000 0.946 -3 G CA 0.000 45.106 45.100 0.009 0.000 0.502 -2 P HA 0.603 nan 4.420 nan 0.000 0.274 -2 P C -0.244 177.060 177.300 0.007 0.000 1.256 -2 P CA -0.600 62.505 63.100 0.008 0.000 0.795 -2 P CB 0.633 32.338 31.700 0.009 0.000 1.038 -1 L N -0.273 120.954 121.223 0.006 0.000 2.387 -1 L HA 0.552 4.892 4.340 0.001 0.000 0.266 -1 L C 1.345 178.219 176.870 0.006 0.000 1.059 -1 L CA -0.027 54.815 54.840 0.004 0.000 0.801 -1 L CB 0.640 42.700 42.059 0.002 0.000 1.223 -1 L HN 0.817 nan 8.230 nan 0.000 0.456 0 G N 0.987 109.791 108.800 0.005 0.000 2.574 0 G HA2 -0.374 3.586 3.960 0.001 0.000 0.286 0 G HA3 -0.374 3.586 3.960 0.001 0.000 0.286 0 G C 0.768 175.675 174.900 0.013 0.000 1.212 0 G CA 0.447 45.551 45.100 0.008 0.000 0.979 0 G HN 0.886 nan 8.290 nan 0.000 0.557 1 S N 0.255 115.963 115.700 0.015 0.000 2.515 1 S HA 0.351 4.822 4.470 0.001 0.000 0.231 1 S C 2.389 177.000 174.600 0.017 0.000 0.987 1 S CA 1.438 59.649 58.200 0.019 0.000 0.936 1 S CB -0.095 63.117 63.200 0.019 0.000 0.766 1 S HN 2.021 nan 8.310 nan 0.000 0.528 2 A N 1.279 124.107 122.820 0.014 0.000 2.119 2 A HA 0.619 4.940 4.320 0.001 0.000 0.216 2 A C 1.354 178.947 177.584 0.014 0.000 1.152 2 A CA 0.528 52.573 52.037 0.013 0.000 0.708 2 A CB -0.915 18.091 19.000 0.010 0.000 0.805 2 A HN 0.810 nan 8.150 nan 0.000 0.460 3 A N -0.241 122.588 122.820 0.015 0.000 2.406 3 A HA 0.499 4.819 4.320 0.001 0.000 0.243 3 A C 0.178 177.775 177.584 0.021 0.000 1.082 3 A CA -0.357 51.690 52.037 0.017 0.000 0.786 3 A CB -0.135 18.875 19.000 0.016 0.000 1.029 3 A HN 0.374 nan 8.150 nan 0.000 0.495 4 I N 1.550 122.134 120.570 0.023 0.000 2.483 4 I HA 0.108 4.278 4.170 0.001 0.000 0.291 4 I C 0.508 176.646 176.117 0.035 0.000 1.112 4 I CA 0.696 62.012 61.300 0.027 0.000 1.350 4 I CB -0.169 37.847 38.000 0.026 0.000 1.419 4 I HN 0.534 nan 8.210 nan 0.000 0.523 5 R N 6.259 126.782 120.500 0.037 0.000 2.480 5 R HA 0.519 4.860 4.340 0.001 0.000 0.306 5 R C -0.957 175.374 176.300 0.052 0.000 0.958 5 R CA -1.007 55.125 56.100 0.052 0.000 0.861 5 R CB 2.035 32.368 30.300 0.054 0.000 1.171 5 R HN 0.326 nan 8.270 nan 0.000 0.445 6 K N 2.457 122.898 120.400 0.067 0.000 2.378 6 K HA 0.283 4.603 4.320 0.001 0.000 0.252 6 K C -0.832 175.823 176.600 0.091 0.000 0.931 6 K CA -0.785 55.536 56.287 0.057 0.000 0.794 6 K CB 2.629 35.154 32.500 0.042 0.000 1.181 6 K HN 0.404 nan 8.250 nan 0.000 0.425 7 K N 3.644 124.076 120.400 0.054 0.000 2.234 7 K HA 0.352 4.672 4.320 0.001 0.000 0.277 7 K C -0.890 175.732 176.600 0.036 0.000 1.038 7 K CA -0.542 55.777 56.287 0.053 0.000 0.888 7 K CB 0.787 33.223 32.500 -0.108 0.000 1.091 7 K HN 0.567 nan 8.250 nan 0.000 0.467 8 L N 5.237 126.543 121.223 0.140 0.000 2.307 8 L HA 0.506 4.847 4.340 0.001 0.000 0.284 8 L C -1.447 175.522 176.870 0.165 0.000 1.023 8 L CA -0.831 54.084 54.840 0.125 0.000 0.810 8 L CB 1.627 43.792 42.059 0.176 0.000 1.231 8 L HN 0.440 nan 8.230 nan 0.000 0.423 9 V N 6.297 126.268 119.914 0.096 0.000 2.540 9 V HA 0.433 4.553 4.120 0.001 0.000 0.302 9 V C -0.245 175.897 176.094 0.080 0.000 1.035 9 V CA -0.530 61.846 62.300 0.127 0.000 0.873 9 V CB 1.921 33.813 31.823 0.115 0.000 0.992 9 V HN 0.669 nan 8.190 nan 0.000 0.428 10 I N 6.254 126.857 120.570 0.055 0.000 2.377 10 I HA 0.757 4.927 4.170 0.001 0.000 0.293 10 I C -0.505 175.560 176.117 -0.086 0.000 0.987 10 I CA -0.351 60.925 61.300 -0.038 0.000 1.185 10 I CB 1.352 39.312 38.000 -0.065 0.000 1.341 10 I HN 0.606 nan 8.210 nan 0.000 0.455 11 V N 3.873 123.681 119.914 -0.177 0.000 3.130 11 V HA 1.111 5.231 4.120 0.001 0.000 0.310 11 V C -0.323 175.347 176.094 -0.707 0.000 1.158 11 V CA 0.004 62.077 62.300 -0.379 0.000 1.029 11 V CB 1.174 32.860 31.823 -0.228 0.000 1.057 11 V HN 1.149 nan 8.190 nan 0.000 0.436 12 G N 0.505 108.469 108.800 -1.393 0.000 2.347 12 G HA2 0.290 4.251 3.960 0.001 0.000 0.321 12 G HA3 0.290 4.251 3.960 0.001 0.000 0.321 12 G C -1.617 172.925 174.900 -0.596 0.000 1.412 12 G CA -0.526 43.760 45.100 -1.358 0.000 0.990 12 G HN 0.997 nan 8.290 nan 0.000 0.637 13 D N 0.021 120.411 120.400 -0.016 0.000 2.443 13 D HA 0.429 5.069 4.640 0.001 0.000 0.234 13 D C 1.398 177.775 176.300 0.127 0.000 1.172 13 D CA 1.300 55.471 54.000 0.285 0.000 0.878 13 D CB 0.520 41.502 40.800 0.303 0.000 1.204 13 D HN 0.868 nan 8.370 nan 0.000 0.453 14 G N 0.041 108.943 108.800 0.169 0.000 2.321 14 G HA2 0.312 4.272 3.960 0.001 0.000 0.237 14 G HA3 0.312 4.272 3.960 0.001 0.000 0.237 14 G C 0.794 175.740 174.900 0.078 0.000 1.282 14 G CA 0.229 45.393 45.100 0.108 0.000 0.886 14 G HN 0.959 nan 8.290 nan 0.000 0.528 15 A N -0.035 122.811 122.820 0.043 0.000 3.021 15 A HA -0.275 4.046 4.320 0.001 0.000 0.257 15 A C 1.865 179.468 177.584 0.032 0.000 1.277 15 A CA 1.872 53.930 52.037 0.035 0.000 1.012 15 A CB -2.191 16.839 19.000 0.051 0.000 1.147 15 A HN 2.399 nan 8.150 nan 0.000 0.861 16 C N -1.957 117.353 119.300 0.017 0.000 2.626 16 C HA 0.571 5.031 4.460 0.001 0.000 0.266 16 C C 1.996 176.967 174.990 -0.031 0.000 1.317 16 C CA 0.709 59.730 59.018 0.006 0.000 1.716 16 C CB -0.897 26.851 27.740 0.014 0.000 1.819 16 C HN 2.614 nan 8.230 nan 0.000 0.578 17 G N 1.057 109.840 108.800 -0.028 0.000 2.138 17 G HA2 -0.202 3.759 3.960 0.001 0.000 0.193 17 G HA3 -0.202 3.759 3.960 0.001 0.000 0.193 17 G C 0.740 175.605 174.900 -0.058 0.000 0.998 17 G CA 0.338 45.426 45.100 -0.021 0.000 0.668 17 G HN 0.567 nan 8.290 nan 0.000 0.516 18 K N -0.320 120.025 120.400 -0.091 0.000 2.002 18 K HA -0.065 4.256 4.320 0.001 0.000 0.209 18 K C 2.552 179.056 176.600 -0.159 0.000 1.048 18 K CA 1.908 58.120 56.287 -0.125 0.000 0.930 18 K CB -0.357 32.059 32.500 -0.141 0.000 0.714 18 K HN 0.301 nan 8.250 nan 0.000 0.438 19 T N 1.003 115.458 114.554 -0.165 0.000 2.746 19 T HA -0.147 4.203 4.350 0.001 0.000 0.267 19 T C 2.169 176.728 174.700 -0.235 0.000 1.039 19 T CA 1.127 63.086 62.100 -0.236 0.000 1.142 19 T CB -0.393 68.384 68.868 -0.151 0.000 0.866 19 T HN 0.293 nan 8.240 nan 0.000 0.444 20 C N 0.935 120.141 119.300 -0.157 0.000 2.425 20 C HA 0.041 4.501 4.460 0.001 0.000 0.277 20 C C 2.607 177.567 174.990 -0.050 0.000 1.280 20 C CA 0.153 59.084 59.018 -0.145 0.000 1.744 20 C CB -1.304 26.396 27.740 -0.067 0.000 1.989 20 C HN 0.473 nan 8.230 nan 0.000 0.491 21 L N 0.693 121.902 121.223 -0.022 0.000 2.017 21 L HA -0.096 4.244 4.340 0.001 0.000 0.208 21 L C 2.301 179.195 176.870 0.040 0.000 1.073 21 L CA 1.871 56.744 54.840 0.055 0.000 0.745 21 L CB -0.747 41.340 42.059 0.048 0.000 0.894 21 L HN 0.306 nan 8.230 nan 0.000 0.432 22 L N -1.097 120.036 121.223 -0.150 0.000 2.046 22 L HA -0.243 4.098 4.340 0.001 0.000 0.208 22 L C 2.531 179.223 176.870 -0.296 0.000 1.077 22 L CA 1.484 56.103 54.840 -0.367 0.000 0.747 22 L CB -0.536 40.867 42.059 -1.094 0.000 0.896 22 L HN 0.289 nan 8.230 nan 0.000 0.432 23 I N -0.929 119.508 120.570 -0.220 0.000 2.252 23 I HA -0.235 3.936 4.170 0.001 0.000 0.245 23 I C 2.447 178.523 176.117 -0.069 0.000 1.102 23 I CA 0.921 62.200 61.300 -0.036 0.000 1.385 23 I CB -0.210 37.761 38.000 -0.048 0.000 1.064 23 I HN 0.009 nan 8.210 nan 0.000 0.414 24 V N 0.611 120.510 119.914 -0.025 0.000 2.427 24 V HA -0.292 3.829 4.120 0.001 0.000 0.248 24 V C 2.267 178.357 176.094 -0.007 0.000 1.051 24 V CA 1.823 64.140 62.300 0.027 0.000 1.048 24 V CB -0.668 31.234 31.823 0.133 0.000 0.666 24 V HN 0.367 nan 8.190 nan 0.000 0.456 25 F N 2.037 121.858 119.950 -0.216 0.000 2.146 25 F HA -0.182 4.345 4.527 0.001 0.000 0.298 25 F C 2.643 178.229 175.800 -0.357 0.000 1.096 25 F CA 1.807 59.581 58.000 -0.378 0.000 1.275 25 F CB -0.435 38.000 39.000 -0.941 0.000 1.008 25 F HN 0.255 nan 8.300 nan 0.000 0.480 26 S N -0.979 114.414 115.700 -0.510 0.000 2.446 26 S HA -0.009 4.461 4.470 0.001 0.000 0.225 26 S C 1.649 175.922 174.600 -0.544 0.000 1.016 26 S CA 0.689 58.408 58.200 -0.801 0.000 0.943 26 S CB -0.292 62.219 63.200 -1.148 0.000 0.786 26 S HN 0.481 nan 8.310 nan 0.000 0.508 27 K N 0.131 120.342 120.400 -0.315 0.000 2.402 27 K HA 0.182 4.502 4.320 0.001 0.000 0.203 27 K C -0.302 176.225 176.600 -0.122 0.000 1.077 27 K CA 0.511 56.687 56.287 -0.185 0.000 1.051 27 K CB 0.377 32.801 32.500 -0.126 0.000 0.907 27 K HN 0.191 nan 8.250 nan 0.000 0.554 28 D N 2.125 122.451 120.400 -0.124 0.000 2.945 28 D HA -0.205 4.436 4.640 0.001 0.000 0.225 28 D C -0.744 175.548 176.300 -0.013 0.000 1.158 28 D CA 1.246 55.208 54.000 -0.063 0.000 0.805 28 D CB -0.719 40.039 40.800 -0.070 0.000 1.098 28 D HN 0.380 nan 8.370 nan 0.000 0.426 29 Q N -0.205 119.595 119.800 -0.001 0.000 2.281 29 Q HA 0.387 4.728 4.340 0.001 0.000 0.263 29 Q C -1.344 174.695 176.000 0.066 0.000 0.989 29 Q CA -0.913 54.913 55.803 0.039 0.000 0.852 29 Q CB 0.786 29.531 28.738 0.012 0.000 1.337 29 Q HN 0.117 nan 8.270 nan 0.000 0.418 30 F N 6.210 126.150 119.950 -0.015 0.000 2.456 30 F HA 0.443 4.971 4.527 0.001 0.000 0.358 30 F C -1.822 173.972 175.800 -0.009 0.000 1.095 30 F CA -1.876 56.115 58.000 -0.014 0.000 1.216 30 F CB 1.008 40.000 39.000 -0.012 0.000 1.125 30 F HN 0.387 nan 8.300 nan 0.000 0.549 31 P HA 0.062 nan 4.420 nan 0.000 0.252 31 P C -0.212 176.850 177.300 -0.397 0.000 1.727 31 P CA 0.140 62.973 63.100 -0.445 0.000 1.134 31 P CB 1.003 32.436 31.700 -0.444 0.000 1.876 32 E N 2.269 122.464 120.200 -0.008 0.000 2.072 32 E HA -0.101 4.250 4.350 0.001 0.000 0.190 32 E C 1.488 178.145 176.600 0.096 0.000 0.982 32 E CA 1.218 57.732 56.400 0.191 0.000 0.803 32 E CB -0.651 29.202 29.700 0.255 0.000 0.755 32 E HN 0.085 nan 8.360 nan 0.000 0.453 33 V N -0.614 119.344 119.914 0.073 0.000 2.283 33 V HA -0.073 4.048 4.120 0.001 0.000 0.243 33 V C 0.476 176.659 176.094 0.149 0.000 1.039 33 V CA 1.698 64.055 62.300 0.095 0.000 1.016 33 V CB -0.309 31.564 31.823 0.084 0.000 0.650 33 V HN 0.371 nan 8.190 nan 0.000 0.449 34 Y N -1.119 119.154 120.300 -0.045 0.000 2.401 34 Y HA 0.558 5.108 4.550 0.001 0.000 0.330 34 Y C -0.894 174.953 175.900 -0.088 0.000 1.071 34 Y CA -1.204 56.865 58.100 -0.051 0.000 1.049 34 Y CB 1.707 40.144 38.460 -0.037 0.000 1.239 34 Y HN -0.179 nan 8.280 nan 0.000 0.437 35 V N 8.482 127.994 119.914 -0.670 0.000 2.385 35 V HA 0.360 4.480 4.120 0.001 0.000 0.269 35 V C -2.075 173.484 176.094 -0.891 0.000 1.043 35 V CA -1.695 60.243 62.300 -0.603 0.000 0.906 35 V CB 0.672 32.259 31.823 -0.392 0.000 0.995 35 V HN 0.666 nan 8.190 nan 0.000 0.467 36 P HA 0.158 nan 4.420 nan 0.000 0.269 36 P C 1.062 178.246 177.300 -0.193 0.000 1.209 36 P CA 0.049 62.980 63.100 -0.281 0.000 0.776 36 P CB 0.598 32.283 31.700 -0.024 0.000 0.876 37 T N 0.264 114.767 114.554 -0.086 0.000 2.777 37 T HA -0.016 4.334 4.350 0.001 0.000 0.266 37 T C 0.765 175.451 174.700 -0.025 0.000 1.040 37 T CA 1.083 63.154 62.100 -0.047 0.000 1.141 37 T CB -0.048 68.823 68.868 0.005 0.000 0.868 37 T HN 0.171 nan 8.240 nan 0.000 0.444 38 V N 2.274 122.186 119.914 -0.002 0.000 2.313 38 V HA 0.401 4.522 4.120 0.001 0.000 0.278 38 V C -0.832 175.271 176.094 0.016 0.000 1.017 38 V CA -1.073 61.227 62.300 -0.001 0.000 0.823 38 V CB 0.651 32.459 31.823 -0.025 0.000 1.010 38 V HN 0.329 nan 8.190 nan 0.000 0.443 39 F N 4.939 124.839 119.950 -0.083 0.000 2.413 39 F HA 0.432 4.959 4.527 0.001 0.000 0.359 39 F C 0.841 176.590 175.800 -0.085 0.000 1.122 39 F CA -0.275 57.677 58.000 -0.080 0.000 1.160 39 F CB 0.555 39.508 39.000 -0.078 0.000 1.146 39 F HN 0.470 nan 8.300 nan 0.000 0.514 40 E N 4.229 124.118 120.200 -0.517 0.000 2.366 40 E HA 0.037 4.388 4.350 0.001 0.000 0.266 40 E C -0.201 176.135 176.600 -0.438 0.000 1.051 40 E CA -0.371 55.798 56.400 -0.385 0.000 0.884 40 E CB 0.345 29.853 29.700 -0.319 0.000 1.006 40 E HN 0.554 nan 8.360 nan 0.000 0.417 41 N N 1.527 120.031 118.700 -0.328 0.000 2.353 41 N HA -0.079 4.662 4.740 0.001 0.000 0.248 41 N C -0.675 174.734 175.510 -0.169 0.000 1.240 41 N CA 0.675 53.525 53.050 -0.333 0.000 0.862 41 N CB 0.013 38.067 38.487 -0.721 0.000 1.086 41 N HN 0.426 nan 8.380 nan 0.000 0.453 42 Y N 0.662 120.893 120.300 -0.116 0.000 2.421 42 Y HA 0.421 4.971 4.550 0.001 0.000 0.339 42 Y C -1.144 174.775 175.900 0.031 0.000 0.996 42 Y CA -0.877 57.181 58.100 -0.070 0.000 1.046 42 Y CB 1.188 39.644 38.460 -0.007 0.000 1.226 42 Y HN 0.206 nan 8.280 nan 0.000 0.445 43 V N 5.999 125.672 119.914 -0.402 0.000 2.370 43 V HA 0.746 4.866 4.120 0.001 0.000 0.279 43 V C 0.002 175.944 176.094 -0.254 0.000 1.029 43 V CA -0.425 61.775 62.300 -0.168 0.000 0.870 43 V CB 0.917 32.653 31.823 -0.145 0.000 0.984 43 V HN 0.892 nan 8.190 nan 0.000 0.451 44 A N 3.854 126.749 122.820 0.126 0.000 2.312 44 A HA 0.595 4.915 4.320 0.001 0.000 0.326 44 A C -0.298 177.342 177.584 0.093 0.000 1.172 44 A CA -0.669 51.463 52.037 0.157 0.000 0.821 44 A CB 0.440 19.608 19.000 0.280 0.000 1.166 44 A HN 0.777 nan 8.150 nan 0.000 0.493 45 D N 1.622 122.044 120.400 0.038 0.000 2.295 45 D HA 0.406 5.046 4.640 0.001 0.000 0.248 45 D C -0.887 175.458 176.300 0.074 0.000 1.154 45 D CA 0.635 54.660 54.000 0.043 0.000 0.857 45 D CB 1.618 42.423 40.800 0.007 0.000 1.117 45 D HN 0.488 nan 8.370 nan 0.000 0.468 46 I N 1.120 121.752 120.570 0.103 0.000 2.619 46 I HA 0.188 4.358 4.170 0.001 0.000 0.292 46 I C -1.002 175.171 176.117 0.093 0.000 1.100 46 I CA -0.705 60.672 61.300 0.129 0.000 1.043 46 I CB 2.418 40.551 38.000 0.222 0.000 1.239 46 I HN 0.150 nan 8.210 nan 0.000 0.420 47 E N 7.281 127.530 120.200 0.081 0.000 2.151 47 E HA 0.581 4.932 4.350 0.001 0.000 0.275 47 E C -1.662 174.977 176.600 0.066 0.000 0.936 47 E CA -0.688 55.750 56.400 0.063 0.000 0.777 47 E CB 1.831 31.560 29.700 0.047 0.000 1.108 47 E HN 0.475 nan 8.360 nan 0.000 0.401 48 V N 1.118 121.068 119.914 0.058 0.000 2.789 48 V HA 0.396 4.516 4.120 0.001 0.000 0.311 48 V C -0.564 175.557 176.094 0.044 0.000 1.073 48 V CA -0.913 61.419 62.300 0.054 0.000 0.921 48 V CB 1.815 33.672 31.823 0.057 0.000 1.009 48 V HN 0.787 nan 8.190 nan 0.000 0.426 49 D N 3.014 123.439 120.400 0.042 0.000 2.702 49 D HA -0.179 4.461 4.640 0.001 0.000 0.233 49 D C 1.347 177.666 176.300 0.032 0.000 1.164 49 D CA 2.065 56.087 54.000 0.037 0.000 0.638 49 D CB -1.313 39.510 40.800 0.039 0.000 1.041 49 D HN 2.114 nan 8.370 nan 0.000 0.422 50 G N -0.690 108.129 108.800 0.031 0.000 2.155 50 G HA2 -0.381 3.579 3.960 0.001 0.000 0.257 50 G HA3 -0.381 3.579 3.960 0.001 0.000 0.257 50 G C 0.204 175.120 174.900 0.027 0.000 0.983 50 G CA 0.761 45.877 45.100 0.027 0.000 0.676 50 G HN 0.506 nan 8.290 nan 0.000 0.528 51 K N -0.045 120.373 120.400 0.031 0.000 2.274 51 K HA 0.493 4.814 4.320 0.001 0.000 0.262 51 K C -0.063 176.558 176.600 0.035 0.000 0.961 51 K CA -0.717 55.588 56.287 0.030 0.000 0.833 51 K CB 1.460 33.977 32.500 0.029 0.000 1.102 51 K HN 0.113 nan 8.250 nan 0.000 0.436 52 Q N 2.537 122.356 119.800 0.032 0.000 2.323 52 Q HA 0.201 4.542 4.340 0.001 0.000 0.257 52 Q C -1.167 174.855 176.000 0.038 0.000 1.022 52 Q CA -0.140 55.684 55.803 0.034 0.000 0.919 52 Q CB 0.744 29.497 28.738 0.025 0.000 1.220 52 Q HN 0.312 nan 8.270 nan 0.000 0.427 53 V N 4.023 123.967 119.914 0.050 0.000 2.604 53 V HA 0.337 4.457 4.120 0.001 0.000 0.305 53 V C -0.446 175.688 176.094 0.067 0.000 1.043 53 V CA -0.874 61.460 62.300 0.057 0.000 0.888 53 V CB 2.079 33.941 31.823 0.066 0.000 0.995 53 V HN 0.724 nan 8.190 nan 0.000 0.429 54 E N 3.571 123.808 120.200 0.062 0.000 2.044 54 E HA 0.364 4.715 4.350 0.001 0.000 0.282 54 E C -1.030 175.632 176.600 0.104 0.000 1.031 54 E CA -0.567 55.874 56.400 0.068 0.000 0.824 54 E CB 1.743 31.471 29.700 0.046 0.000 1.076 54 E HN 0.404 nan 8.360 nan 0.000 0.395 55 L N 3.214 124.525 121.223 0.147 0.000 2.277 55 L HA 0.406 4.747 4.340 0.001 0.000 0.284 55 L C -0.618 176.402 176.870 0.251 0.000 1.028 55 L CA -0.337 54.623 54.840 0.200 0.000 0.835 55 L CB 0.888 43.095 42.059 0.245 0.000 1.215 55 L HN 0.502 nan 8.230 nan 0.000 0.425 56 A N 6.427 129.407 122.820 0.266 0.000 2.328 56 A HA 0.655 4.975 4.320 0.001 0.000 0.284 56 A C -0.731 177.137 177.584 0.474 0.000 1.160 56 A CA -0.447 51.794 52.037 0.340 0.000 0.818 56 A CB 0.123 19.380 19.000 0.429 0.000 1.087 56 A HN 0.723 nan 8.150 nan 0.000 0.504 57 L N 2.094 123.584 121.223 0.444 0.000 2.287 57 L HA 0.447 4.788 4.340 0.001 0.000 0.287 57 L C -1.295 175.824 176.870 0.415 0.000 1.022 57 L CA -0.322 54.799 54.840 0.468 0.000 0.814 57 L CB 1.088 43.418 42.059 0.451 0.000 1.217 57 L HN 0.743 nan 8.230 nan 0.000 0.420 58 W N 2.080 123.485 121.300 0.176 0.000 2.411 58 W HA 0.354 5.014 4.660 0.001 0.000 0.317 58 W C 0.052 176.615 176.519 0.074 0.000 1.030 58 W CA -0.460 56.967 57.345 0.136 0.000 1.239 58 W CB 1.269 30.777 29.460 0.080 0.000 1.304 58 W HN 0.328 nan 8.180 nan 0.000 0.437 59 D N 1.511 122.056 120.400 0.243 0.000 2.313 59 D HA 0.487 5.128 4.640 0.001 0.000 0.247 59 D C 0.016 176.360 176.300 0.074 0.000 1.094 59 D CA 0.312 54.368 54.000 0.093 0.000 0.925 59 D CB 1.280 42.127 40.800 0.078 0.000 1.188 59 D HN 0.309 nan 8.370 nan 0.000 0.430 60 T N -1.236 113.316 114.554 -0.003 0.000 2.896 60 T HA 0.746 5.096 4.350 0.001 0.000 0.297 60 T C -0.780 173.889 174.700 -0.052 0.000 1.108 60 T CA -1.057 61.024 62.100 -0.031 0.000 1.004 60 T CB 1.422 70.259 68.868 -0.053 0.000 1.159 60 T HN 0.332 nan 8.240 nan 0.000 0.499 61 A N 0.797 123.586 122.820 -0.051 0.000 2.269 61 A HA 0.664 4.985 4.320 0.001 0.000 0.302 61 A C 1.362 179.042 177.584 0.160 0.000 1.266 61 A CA -0.238 51.779 52.037 -0.034 0.000 0.894 61 A CB -0.104 18.722 19.000 -0.290 0.000 1.147 61 A HN 1.253 nan 8.150 nan 0.000 0.537 62 G N 1.714 110.624 108.800 0.183 0.000 2.511 62 G HA2 0.134 4.095 3.960 0.001 0.000 0.217 62 G HA3 0.134 4.095 3.960 0.001 0.000 0.217 62 G C 0.631 175.789 174.900 0.431 0.000 1.133 62 G CA 0.247 45.571 45.100 0.372 0.000 0.792 62 G HN 0.724 nan 8.290 nan 0.000 0.539 63 Q N -0.151 119.861 119.800 0.353 0.000 2.421 63 Q HA 0.310 4.650 4.340 0.001 0.000 0.255 63 Q C 1.148 177.267 176.000 0.197 0.000 1.013 63 Q CA -0.058 55.914 55.803 0.282 0.000 0.895 63 Q CB 1.225 30.141 28.738 0.297 0.000 1.271 63 Q HN 0.370 nan 8.270 nan 0.000 0.460 64 E N 0.862 121.106 120.200 0.073 0.000 2.153 64 E HA -0.247 4.104 4.350 0.001 0.000 0.194 64 E C 0.430 176.962 176.600 -0.113 0.000 0.988 64 E CA 1.045 57.440 56.400 -0.008 0.000 0.811 64 E CB 0.216 29.902 29.700 -0.023 0.000 0.746 64 E HN 0.617 nan 8.360 nan 0.000 0.466 65 D N -0.647 119.588 120.400 -0.274 0.000 2.311 65 D HA -0.168 4.472 4.640 0.001 0.000 0.212 65 D C 0.281 176.116 176.300 -0.775 0.000 0.972 65 D CA 0.997 54.648 54.000 -0.582 0.000 0.887 65 D CB 0.000 40.300 40.800 -0.834 0.000 0.915 65 D HN 0.399 nan 8.370 nan 0.000 0.497 66 Y N -0.198 120.125 120.300 0.037 0.000 2.681 66 Y HA 0.194 4.745 4.550 0.001 0.000 0.267 66 Y C 1.249 177.165 175.900 0.027 0.000 1.166 66 Y CA -0.643 57.476 58.100 0.031 0.000 1.209 66 Y CB 0.290 38.773 38.460 0.039 0.000 1.161 66 Y HN -0.209 nan 8.280 nan 0.000 0.534 67 D N 0.588 121.025 120.400 0.061 0.000 2.178 67 D HA -0.110 4.530 4.640 0.001 0.000 0.201 67 D C 1.790 178.119 176.300 0.048 0.000 0.980 67 D CA 1.233 55.266 54.000 0.055 0.000 0.842 67 D CB 0.184 40.993 40.800 0.014 0.000 0.948 67 D HN 0.317 nan 8.370 nan 0.000 0.472 68 R N -0.367 120.157 120.500 0.040 0.000 2.173 68 R HA 0.098 4.439 4.340 0.001 0.000 0.208 68 R C 1.978 178.294 176.300 0.026 0.000 1.035 68 R CA 0.134 56.257 56.100 0.038 0.000 1.004 68 R CB -0.158 30.166 30.300 0.039 0.000 0.917 68 R HN 0.098 nan 8.270 nan 0.000 0.462 69 L N 0.817 122.076 121.223 0.060 0.000 2.127 69 L HA 0.079 4.420 4.340 0.001 0.000 0.203 69 L C 2.241 179.096 176.870 -0.025 0.000 1.080 69 L CA 1.537 56.407 54.840 0.050 0.000 0.768 69 L CB -0.373 41.764 42.059 0.129 0.000 0.924 69 L HN -0.011 nan 8.230 nan 0.000 0.444 70 R N 0.035 120.526 120.500 -0.015 0.000 2.113 70 R HA -0.164 4.177 4.340 0.001 0.000 0.244 70 R C -0.694 175.360 176.300 -0.410 0.000 1.142 70 R CA 2.225 58.249 56.100 -0.126 0.000 0.953 70 R CB -1.446 28.856 30.300 0.003 0.000 0.860 70 R HN 0.330 nan 8.270 nan 0.000 0.438 71 P HA -0.046 nan 4.420 nan 0.000 0.234 71 P C 0.588 177.600 177.300 -0.479 0.000 1.167 71 P CA 0.902 63.548 63.100 -0.756 0.000 0.763 71 P CB 0.013 31.056 31.700 -1.096 0.000 0.835 72 L N -1.655 119.408 121.223 -0.266 0.000 2.465 72 L HA -0.048 4.293 4.340 0.001 0.000 0.224 72 L C 1.979 178.777 176.870 -0.119 0.000 1.145 72 L CA 0.868 55.637 54.840 -0.117 0.000 0.834 72 L CB -0.759 41.281 42.059 -0.032 0.000 0.944 72 L HN -0.039 nan 8.230 nan 0.000 0.451 73 S N -1.158 114.400 115.700 -0.237 0.000 2.453 73 S HA -0.085 4.385 4.470 0.001 0.000 0.231 73 S C 1.643 176.076 174.600 -0.279 0.000 1.005 73 S CA 0.656 58.730 58.200 -0.211 0.000 0.949 73 S CB -0.162 62.917 63.200 -0.201 0.000 0.774 73 S HN 0.373 nan 8.310 nan 0.000 0.510 74 Y N 1.197 121.403 120.300 -0.157 0.000 2.457 74 Y HA 0.174 4.724 4.550 0.001 0.000 0.292 74 Y C -1.793 174.026 175.900 -0.135 0.000 1.125 74 Y CA -1.503 56.518 58.100 -0.133 0.000 1.254 74 Y CB -1.902 36.522 38.460 -0.060 0.000 1.012 74 Y HN 0.139 nan 8.280 nan 0.000 0.555 75 P HA -0.045 nan 4.420 nan 0.000 0.262 75 P C 0.055 177.292 177.300 -0.105 0.000 1.182 75 P CA 1.049 64.138 63.100 -0.018 0.000 0.761 75 P CB 0.234 31.920 31.700 -0.024 0.000 0.795 76 D N -0.531 119.832 120.400 -0.062 0.000 2.945 76 D HA -0.125 4.516 4.640 0.001 0.000 0.225 76 D C -0.491 175.743 176.300 -0.111 0.000 1.158 76 D CA 1.057 55.011 54.000 -0.077 0.000 0.805 76 D CB -1.717 39.040 40.800 -0.071 0.000 1.098 76 D HN 0.343 nan 8.370 nan 0.000 0.426 77 T N 0.774 115.266 114.554 -0.102 0.000 2.851 77 T HA 0.106 4.457 4.350 0.001 0.000 0.298 77 T C 1.182 175.847 174.700 -0.059 0.000 0.977 77 T CA -0.158 61.884 62.100 -0.097 0.000 1.126 77 T CB 1.312 70.155 68.868 -0.042 0.000 0.916 77 T HN -0.014 nan 8.240 nan 0.000 0.529 78 D N 1.270 121.639 120.400 -0.052 0.000 2.388 78 D HA 0.183 4.823 4.640 0.001 0.000 0.208 78 D C 0.325 176.591 176.300 -0.056 0.000 1.035 78 D CA 0.449 54.423 54.000 -0.043 0.000 0.875 78 D CB 0.831 41.613 40.800 -0.029 0.000 0.984 78 D HN 0.288 nan 8.370 nan 0.000 0.508 79 V N 1.119 121.003 119.914 -0.050 0.000 3.000 79 V HA 0.294 4.415 4.120 0.001 0.000 0.300 79 V C -1.949 174.120 176.094 -0.042 0.000 1.251 79 V CA -0.782 61.476 62.300 -0.070 0.000 0.972 79 V CB 2.754 34.512 31.823 -0.108 0.000 1.065 79 V HN -0.166 nan 8.190 nan 0.000 0.431 80 I N 6.364 126.907 120.570 -0.044 0.000 2.378 80 I HA 0.435 4.605 4.170 0.001 0.000 0.291 80 I C -0.416 175.667 176.117 -0.058 0.000 0.992 80 I CA -0.514 60.775 61.300 -0.018 0.000 1.154 80 I CB 1.807 39.812 38.000 0.010 0.000 1.315 80 I HN 0.482 nan 8.210 nan 0.000 0.448 81 L N 6.692 127.863 121.223 -0.087 0.000 2.260 81 L HA 0.450 4.790 4.340 0.001 0.000 0.289 81 L C 0.022 176.827 176.870 -0.107 0.000 1.057 81 L CA -0.064 54.690 54.840 -0.143 0.000 0.811 81 L CB 1.101 43.012 42.059 -0.246 0.000 1.184 81 L HN 0.508 nan 8.230 nan 0.000 0.429 82 M N 4.256 123.816 119.600 -0.068 0.000 2.072 82 M HA 0.399 4.879 4.480 0.001 0.000 0.331 82 M C -1.291 174.986 176.300 -0.037 0.000 1.004 82 M CA -0.230 55.037 55.300 -0.055 0.000 0.952 82 M CB 0.989 33.619 32.600 0.050 0.000 1.511 82 M HN 0.636 nan 8.290 nan 0.000 0.422 83 C N 5.334 124.556 119.300 -0.131 0.000 2.435 83 C HA 0.833 5.293 4.460 0.001 0.000 0.333 83 C C -0.380 174.625 174.990 0.026 0.000 1.202 83 C CA -0.652 58.298 59.018 -0.113 0.000 1.830 83 C CB 0.921 28.545 27.740 -0.193 0.000 2.326 83 C HN 0.898 nan 8.230 nan 0.000 0.507 84 F N -0.168 119.764 119.950 -0.030 0.000 2.706 84 F HA 0.815 5.343 4.527 0.001 0.000 0.328 84 F C -0.370 175.440 175.800 0.016 0.000 1.123 84 F CA -0.790 57.215 58.000 0.009 0.000 0.978 84 F CB 1.120 40.155 39.000 0.058 0.000 1.404 84 F HN 0.428 nan 8.300 nan 0.000 0.497 85 S N 0.587 116.362 115.700 0.125 0.000 2.472 85 S HA 0.495 4.966 4.470 0.001 0.000 0.303 85 S C 0.625 175.329 174.600 0.173 0.000 1.099 85 S CA -0.753 57.448 58.200 0.001 0.000 1.077 85 S CB 0.880 64.110 63.200 0.049 0.000 1.031 85 S HN 0.731 nan 8.310 nan 0.000 0.487 86 I N 2.599 123.200 120.570 0.051 0.000 2.454 86 I HA -0.112 4.058 4.170 0.001 0.000 0.254 86 I C 1.822 178.021 176.117 0.138 0.000 1.156 86 I CA 1.170 62.570 61.300 0.166 0.000 1.433 86 I CB -0.116 37.930 38.000 0.076 0.000 1.082 86 I HN 0.746 nan 8.210 nan 0.000 0.432 87 D N -0.384 120.071 120.400 0.091 0.000 2.336 87 D HA -0.065 4.576 4.640 0.001 0.000 0.229 87 D C 0.613 176.964 176.300 0.085 0.000 1.061 87 D CA 0.287 54.331 54.000 0.074 0.000 0.875 87 D CB 0.160 40.991 40.800 0.051 0.000 0.904 87 D HN 0.093 nan 8.370 nan 0.000 0.525 88 S N 0.295 116.071 115.700 0.127 0.000 2.383 88 S HA 0.378 4.848 4.470 0.001 0.000 0.196 88 S C -2.159 172.519 174.600 0.130 0.000 1.364 88 S CA -1.156 57.115 58.200 0.119 0.000 1.212 88 S CB 1.424 64.698 63.200 0.122 0.000 1.171 88 S HN -0.256 nan 8.310 nan 0.000 0.456 89 P HA -0.141 nan 4.420 nan 0.000 0.216 89 P C 0.866 178.183 177.300 0.028 0.000 1.154 89 P CA 1.324 64.446 63.100 0.036 0.000 0.865 89 P CB 0.132 31.843 31.700 0.019 0.000 0.789 90 D N -0.861 119.568 120.400 0.048 0.000 2.123 90 D HA -0.143 4.497 4.640 0.001 0.000 0.196 90 D C 2.112 178.465 176.300 0.088 0.000 0.992 90 D CA 1.907 55.940 54.000 0.054 0.000 0.833 90 D CB -0.822 40.013 40.800 0.058 0.000 0.954 90 D HN 0.258 nan 8.370 nan 0.000 0.455 91 S N 0.210 115.989 115.700 0.132 0.000 2.399 91 S HA -0.139 4.332 4.470 0.001 0.000 0.231 91 S C 1.982 176.695 174.600 0.189 0.000 1.022 91 S CA 0.600 58.923 58.200 0.204 0.000 0.983 91 S CB -0.468 62.878 63.200 0.244 0.000 0.803 91 S HN 0.226 nan 8.310 nan 0.000 0.480 92 L N 1.890 123.143 121.223 0.049 0.000 2.109 92 L HA 0.151 4.492 4.340 0.001 0.000 0.207 92 L C 2.460 179.257 176.870 -0.122 0.000 1.086 92 L CA 2.067 56.758 54.840 -0.247 0.000 0.760 92 L CB -0.962 40.752 42.059 -0.574 0.000 0.910 92 L HN 0.260 nan 8.230 nan 0.000 0.437 93 E N 0.044 120.214 120.200 -0.049 0.000 2.153 93 E HA -0.216 4.135 4.350 0.001 0.000 0.194 93 E C 1.863 178.471 176.600 0.013 0.000 0.988 93 E CA 1.141 57.523 56.400 -0.029 0.000 0.811 93 E CB -0.370 29.319 29.700 -0.018 0.000 0.746 93 E HN 0.503 nan 8.360 nan 0.000 0.466 94 N N 0.193 118.939 118.700 0.076 0.000 2.520 94 N HA -0.092 4.648 4.740 0.001 0.000 0.185 94 N C 1.389 177.020 175.510 0.202 0.000 1.068 94 N CA 0.458 53.574 53.050 0.110 0.000 0.911 94 N CB -0.051 38.553 38.487 0.195 0.000 0.961 94 N HN 0.246 nan 8.380 nan 0.000 0.446 95 I N 1.896 122.601 120.570 0.225 0.000 2.099 95 I HA -0.184 3.986 4.170 0.001 0.000 0.239 95 I C -0.600 175.604 176.117 0.144 0.000 1.066 95 I CA 1.587 63.039 61.300 0.253 0.000 1.324 95 I CB -2.268 35.806 38.000 0.123 0.000 1.037 95 I HN 0.078 nan 8.210 nan 0.000 0.401 96 P HA -0.082 nan 4.420 nan 0.000 0.227 96 P C 1.284 178.585 177.300 0.002 0.000 1.161 96 P CA 1.208 64.322 63.100 0.024 0.000 0.788 96 P CB 0.124 31.819 31.700 -0.008 0.000 0.822 97 E N 0.129 120.319 120.200 -0.016 0.000 2.122 97 E HA -0.054 4.296 4.350 0.001 0.000 0.190 97 E C 1.912 178.448 176.600 -0.108 0.000 0.977 97 E CA 1.038 57.405 56.400 -0.054 0.000 0.820 97 E CB 0.093 29.761 29.700 -0.054 0.000 0.770 97 E HN 0.344 nan 8.360 nan 0.000 0.462 98 K N -1.389 118.902 120.400 -0.183 0.000 2.494 98 K HA 0.035 4.355 4.320 0.001 0.000 0.201 98 K C 1.876 178.254 176.600 -0.371 0.000 1.338 98 K CA -0.012 56.046 56.287 -0.382 0.000 0.935 98 K CB -0.278 31.814 32.500 -0.679 0.000 1.514 98 K HN -0.045 nan 8.250 nan 0.000 0.490 99 W N 1.702 123.047 121.300 0.074 0.000 2.381 99 W HA -0.071 4.590 4.660 0.001 0.000 0.301 99 W C 2.134 178.699 176.519 0.078 0.000 1.205 99 W CA 1.376 58.778 57.345 0.094 0.000 1.285 99 W CB -0.365 29.154 29.460 0.099 0.000 1.133 99 W HN 0.110 nan 8.180 nan 0.000 0.521 100 T N 0.300 114.993 114.554 0.231 0.000 2.737 100 T HA -0.118 4.232 4.350 0.001 0.000 0.265 100 T C -0.739 174.020 174.700 0.098 0.000 1.038 100 T CA 1.488 63.678 62.100 0.151 0.000 1.144 100 T CB -1.609 67.322 68.868 0.105 0.000 0.866 100 T HN -0.056 nan 8.240 nan 0.000 0.434 101 P HA -0.044 nan 4.420 nan 0.000 0.217 101 P C 1.437 178.781 177.300 0.073 0.000 1.150 101 P CA 1.003 64.125 63.100 0.037 0.000 0.832 101 P CB 0.023 31.719 31.700 -0.007 0.000 0.787 102 E N -0.286 119.981 120.200 0.111 0.000 2.031 102 E HA -0.145 4.205 4.350 0.001 0.000 0.193 102 E C 1.836 178.591 176.600 0.259 0.000 0.994 102 E CA 1.261 57.806 56.400 0.240 0.000 0.800 102 E CB -0.427 29.448 29.700 0.291 0.000 0.752 102 E HN -0.091 nan 8.360 nan 0.000 0.447 103 V N 1.322 121.329 119.914 0.155 0.000 2.407 103 V HA -0.233 3.887 4.120 0.001 0.000 0.248 103 V C 2.268 178.339 176.094 -0.037 0.000 1.055 103 V CA 1.901 64.178 62.300 -0.039 0.000 1.049 103 V CB -0.388 31.450 31.823 0.026 0.000 0.662 103 V HN 0.239 nan 8.190 nan 0.000 0.455 104 K N -0.842 119.572 120.400 0.023 0.000 2.211 104 K HA -0.198 4.122 4.320 0.001 0.000 0.203 104 K C 2.107 178.690 176.600 -0.029 0.000 1.050 104 K CA 1.580 57.866 56.287 -0.003 0.000 0.945 104 K CB -0.218 32.290 32.500 0.014 0.000 0.732 104 K HN 0.651 nan 8.250 nan 0.000 0.451 105 H N -0.404 118.597 119.070 -0.114 0.000 2.307 105 H HA -0.053 4.504 4.556 0.001 0.000 0.303 105 H C 1.498 176.641 175.328 -0.309 0.000 1.073 105 H CA 1.719 57.618 56.048 -0.248 0.000 1.338 105 H CB 0.033 29.571 29.762 -0.374 0.000 1.389 105 H HN 0.044 nan 8.280 nan 0.000 0.503 106 F N -0.612 119.315 119.950 -0.039 0.000 2.512 106 F HA 0.115 4.643 4.527 0.001 0.000 0.296 106 F C 0.987 176.665 175.800 -0.203 0.000 1.110 106 F CA 0.333 58.267 58.000 -0.109 0.000 1.446 106 F CB 0.352 39.318 39.000 -0.058 0.000 1.092 106 F HN 0.176 nan 8.300 nan 0.000 0.554 107 C N 1.395 120.639 119.300 -0.093 0.000 3.401 107 C HA 0.265 4.725 4.460 0.001 0.000 0.204 107 C C -1.053 173.889 174.990 -0.079 0.000 1.522 107 C CA -1.516 57.442 59.018 -0.099 0.000 1.409 107 C CB -0.362 27.286 27.740 -0.153 0.000 1.967 107 C HN 0.099 nan 8.230 nan 0.000 0.496 108 P HA -0.161 nan 4.420 nan 0.000 0.214 108 P C 0.675 177.950 177.300 -0.043 0.000 1.169 108 P CA 1.792 64.848 63.100 -0.073 0.000 0.908 108 P CB 0.156 31.804 31.700 -0.088 0.000 0.791 109 N N -0.830 117.848 118.700 -0.035 0.000 2.328 109 N HA 0.130 4.871 4.740 0.001 0.000 0.247 109 N C -0.524 174.977 175.510 -0.015 0.000 1.165 109 N CA -0.068 52.971 53.050 -0.018 0.000 0.873 109 N CB 0.817 39.296 38.487 -0.015 0.000 1.125 109 N HN 0.003 nan 8.380 nan 0.000 0.513 110 V N 3.392 123.292 119.914 -0.024 0.000 2.498 110 V HA 0.243 4.363 4.120 0.001 0.000 0.279 110 V C -1.757 174.327 176.094 -0.017 0.000 1.048 110 V CA -1.316 60.966 62.300 -0.030 0.000 0.967 110 V CB 1.291 33.089 31.823 -0.043 0.000 0.988 110 V HN 0.096 nan 8.190 nan 0.000 0.473 111 P HA 0.352 nan 4.420 nan 0.000 0.271 111 P C -0.833 176.461 177.300 -0.009 0.000 1.218 111 P CA -0.067 63.030 63.100 -0.005 0.000 0.780 111 P CB 1.029 32.661 31.700 -0.112 0.000 0.901 112 I N 2.758 123.363 120.570 0.059 0.000 2.433 112 I HA 0.325 4.495 4.170 0.001 0.000 0.292 112 I C 0.070 176.242 176.117 0.092 0.000 1.001 112 I CA -0.993 60.339 61.300 0.053 0.000 1.119 112 I CB 1.709 39.752 38.000 0.072 0.000 1.289 112 I HN 0.067 nan 8.210 nan 0.000 0.438 113 I N 6.568 127.158 120.570 0.034 0.000 2.312 113 I HA 0.255 4.426 4.170 0.001 0.000 0.290 113 I C -0.263 175.883 176.117 0.049 0.000 1.008 113 I CA -0.699 60.629 61.300 0.048 0.000 1.226 113 I CB 1.236 39.199 38.000 -0.063 0.000 1.371 113 I HN 0.367 nan 8.210 nan 0.000 0.468 114 L N 8.642 129.950 121.223 0.142 0.000 2.313 114 L HA 0.372 4.713 4.340 0.001 0.000 0.282 114 L C -0.377 176.601 176.870 0.181 0.000 1.092 114 L CA 0.158 55.134 54.840 0.227 0.000 0.831 114 L CB 0.950 43.228 42.059 0.364 0.000 1.159 114 L HN 0.316 nan 8.230 nan 0.000 0.442 115 V N 4.828 124.763 119.914 0.035 0.000 2.409 115 V HA 0.590 4.711 4.120 0.001 0.000 0.291 115 V C 0.594 176.414 176.094 -0.457 0.000 1.020 115 V CA -0.526 61.647 62.300 -0.212 0.000 0.848 115 V CB 1.388 33.051 31.823 -0.266 0.000 0.990 115 V HN 0.880 nan 8.190 nan 0.000 0.430 116 G N 3.569 112.002 108.800 -0.611 0.000 2.350 116 G HA2 0.382 4.342 3.960 0.001 0.000 0.306 116 G HA3 0.382 4.342 3.960 0.001 0.000 0.306 116 G C -0.227 174.339 174.900 -0.557 0.000 1.094 116 G CA -0.385 44.098 45.100 -1.028 0.000 0.953 116 G HN 0.568 nan 8.290 nan 0.000 0.420 117 N N 1.067 119.468 118.700 -0.497 0.000 2.434 117 N HA 0.260 5.000 4.740 0.001 0.000 0.266 117 N C 0.518 175.928 175.510 -0.167 0.000 1.223 117 N CA -0.339 52.557 53.050 -0.256 0.000 0.972 117 N CB 0.703 39.078 38.487 -0.187 0.000 1.207 117 N HN 0.568 nan 8.380 nan 0.000 0.525 118 K N -0.640 119.700 120.400 -0.100 0.000 3.096 118 K HA -0.240 4.081 4.320 0.001 0.000 0.266 118 K C 0.653 177.219 176.600 -0.057 0.000 1.043 118 K CA 0.444 56.692 56.287 -0.064 0.000 0.758 118 K CB -0.920 31.561 32.500 -0.032 0.000 1.260 118 K HN 0.569 nan 8.250 nan 0.000 0.481 119 K N 1.927 122.284 120.400 -0.071 0.000 2.211 119 K HA -0.189 4.132 4.320 0.001 0.000 0.204 119 K C 1.565 178.144 176.600 -0.035 0.000 1.047 119 K CA 2.070 58.328 56.287 -0.049 0.000 0.935 119 K CB 0.014 32.477 32.500 -0.061 0.000 0.728 119 K HN 0.466 nan 8.250 nan 0.000 0.452 120 D N 0.608 120.977 120.400 -0.051 0.000 2.311 120 D HA -0.204 4.436 4.640 0.001 0.000 0.212 120 D C 1.546 177.829 176.300 -0.028 0.000 0.972 120 D CA 0.821 54.792 54.000 -0.049 0.000 0.887 120 D CB -0.136 40.615 40.800 -0.082 0.000 0.915 120 D HN 0.350 nan 8.370 nan 0.000 0.497 121 L N -0.161 121.053 121.223 -0.016 0.000 2.592 121 L HA 0.176 4.517 4.340 0.001 0.000 0.227 121 L C 2.684 179.563 176.870 0.016 0.000 1.127 121 L CA -0.247 54.597 54.840 0.005 0.000 0.884 121 L CB -0.189 41.879 42.059 0.016 0.000 1.065 121 L HN -0.065 nan 8.230 nan 0.000 0.457 122 R N 1.430 121.939 120.500 0.014 0.000 2.091 122 R HA -0.164 4.176 4.340 0.001 0.000 0.238 122 R C 0.929 177.242 176.300 0.022 0.000 1.136 122 R CA 2.059 58.174 56.100 0.025 0.000 0.959 122 R CB -0.023 30.294 30.300 0.029 0.000 0.856 122 R HN 0.402 nan 8.270 nan 0.000 0.437 123 N N 0.055 118.764 118.700 0.015 0.000 2.238 123 N HA 0.029 4.770 4.740 0.001 0.000 0.222 123 N C -1.172 174.348 175.510 0.016 0.000 1.133 123 N CA -0.220 52.839 53.050 0.014 0.000 0.854 123 N CB 0.637 39.131 38.487 0.011 0.000 1.041 123 N HN 0.230 nan 8.380 nan 0.000 0.510 124 D N 0.520 120.932 120.400 0.021 0.000 2.348 124 D HA -0.004 4.636 4.640 0.001 0.000 0.253 124 D C 1.173 177.498 176.300 0.042 0.000 1.161 124 D CA -0.098 53.922 54.000 0.032 0.000 0.876 124 D CB 1.028 41.853 40.800 0.041 0.000 1.160 124 D HN 0.016 nan 8.370 nan 0.000 0.459 125 E N 2.684 122.914 120.200 0.050 0.000 2.047 125 E HA -0.256 4.094 4.350 0.001 0.000 0.191 125 E C 1.435 178.074 176.600 0.064 0.000 0.987 125 E CA 1.550 57.978 56.400 0.047 0.000 0.799 125 E CB -0.258 29.467 29.700 0.042 0.000 0.752 125 E HN 0.740 nan 8.360 nan 0.000 0.449 126 H N -0.517 118.557 119.070 0.006 0.000 2.321 126 H HA -0.125 4.432 4.556 0.001 0.000 0.295 126 H C 1.854 177.189 175.328 0.012 0.000 1.102 126 H CA 2.630 58.684 56.048 0.009 0.000 1.266 126 H CB -0.525 29.242 29.762 0.008 0.000 1.363 126 H HN 0.185 nan 8.280 nan 0.000 0.492 127 T N 0.551 115.093 114.554 -0.021 0.000 2.708 127 T HA -0.165 4.185 4.350 0.001 0.000 0.266 127 T C 2.089 176.744 174.700 -0.075 0.000 1.037 127 T CA 1.421 63.483 62.100 -0.064 0.000 1.146 127 T CB -0.235 68.643 68.868 0.017 0.000 0.865 127 T HN 0.341 nan 8.240 nan 0.000 0.435 128 R N 0.786 121.264 120.500 -0.036 0.000 2.091 128 R HA -0.063 4.278 4.340 0.001 0.000 0.238 128 R C 2.580 178.850 176.300 -0.050 0.000 1.136 128 R CA 1.342 57.425 56.100 -0.027 0.000 0.959 128 R CB -0.083 30.213 30.300 -0.007 0.000 0.856 128 R HN 0.326 nan 8.270 nan 0.000 0.437 129 R N -0.084 120.371 120.500 -0.075 0.000 2.075 129 R HA -0.079 4.262 4.340 0.001 0.000 0.232 129 R C 2.201 178.435 176.300 -0.110 0.000 1.126 129 R CA 1.195 57.248 56.100 -0.078 0.000 0.963 129 R CB -0.125 30.137 30.300 -0.063 0.000 0.858 129 R HN 0.250 nan 8.270 nan 0.000 0.435 130 E N 0.898 120.977 120.200 -0.202 0.000 2.077 130 E HA -0.154 4.197 4.350 0.001 0.000 0.193 130 E C 2.125 178.672 176.600 -0.088 0.000 0.989 130 E CA 1.000 57.294 56.400 -0.177 0.000 0.800 130 E CB -0.133 29.402 29.700 -0.275 0.000 0.746 130 E HN 0.337 nan 8.360 nan 0.000 0.452 131 L N 0.378 121.558 121.223 -0.072 0.000 2.156 131 L HA -0.074 4.266 4.340 0.001 0.000 0.208 131 L C 2.474 179.330 176.870 -0.024 0.000 1.095 131 L CA 0.792 55.612 54.840 -0.033 0.000 0.770 131 L CB -0.432 41.616 42.059 -0.018 0.000 0.914 131 L HN 0.043 nan 8.230 nan 0.000 0.439 132 A N 0.334 123.136 122.820 -0.030 0.000 1.978 132 A HA -0.227 4.094 4.320 0.001 0.000 0.220 132 A C 2.274 179.848 177.584 -0.017 0.000 1.170 132 A CA 1.575 53.600 52.037 -0.020 0.000 0.636 132 A CB -0.327 18.661 19.000 -0.019 0.000 0.810 132 A HN 0.334 nan 8.150 nan 0.000 0.448 133 K N -1.022 119.365 120.400 -0.022 0.000 2.152 133 K HA -0.054 4.266 4.320 0.001 0.000 0.206 133 K C 1.404 177.999 176.600 -0.009 0.000 1.048 133 K CA 1.582 57.861 56.287 -0.014 0.000 0.933 133 K CB -0.215 32.275 32.500 -0.017 0.000 0.721 133 K HN 0.502 nan 8.250 nan 0.000 0.447 134 M N 0.317 119.912 119.600 -0.009 0.000 2.453 134 M HA 0.068 4.549 4.480 0.001 0.000 0.239 134 M C -0.450 175.848 176.300 -0.003 0.000 1.151 134 M CA 0.083 55.381 55.300 -0.004 0.000 0.989 134 M CB 0.450 33.049 32.600 -0.001 0.000 1.548 134 M HN -0.137 nan 8.290 nan 0.000 0.479 135 K N 1.556 121.953 120.400 -0.005 0.000 3.077 135 K HA -0.184 4.136 4.320 0.001 0.000 0.264 135 K C -0.718 175.880 176.600 -0.003 0.000 1.008 135 K CA 0.787 57.072 56.287 -0.004 0.000 0.740 135 K CB -1.150 31.348 32.500 -0.003 0.000 1.273 135 K HN 0.516 nan 8.250 nan 0.000 0.477 136 Q N -0.261 119.537 119.800 -0.003 0.000 2.552 136 Q HA 0.569 4.909 4.340 0.001 0.000 0.289 136 Q C -0.491 175.510 176.000 0.000 0.000 1.097 136 Q CA -1.108 54.695 55.803 -0.000 0.000 0.812 136 Q CB 2.339 31.079 28.738 0.004 0.000 1.460 136 Q HN 0.375 nan 8.270 nan 0.000 0.452 137 E N -0.853 119.351 120.200 0.006 0.000 2.449 137 E HA 0.534 4.885 4.350 0.001 0.000 0.278 137 E C -2.836 173.779 176.600 0.024 0.000 0.992 137 E CA -2.327 54.079 56.400 0.010 0.000 0.807 137 E CB 1.335 31.040 29.700 0.009 0.000 1.350 137 E HN 0.162 nan 8.360 nan 0.000 0.462 138 P HA -0.011 nan 4.420 nan 0.000 0.266 138 P C -0.356 176.983 177.300 0.066 0.000 1.195 138 P CA -0.253 62.879 63.100 0.053 0.000 0.768 138 P CB 0.430 32.158 31.700 0.047 0.000 0.838 139 V N 4.052 124.029 119.914 0.105 0.000 2.599 139 V HA -0.054 4.066 4.120 0.001 0.000 0.300 139 V C 0.945 177.111 176.094 0.119 0.000 1.034 139 V CA 0.573 62.944 62.300 0.120 0.000 1.115 139 V CB -0.369 31.593 31.823 0.233 0.000 0.934 139 V HN 0.481 nan 8.190 nan 0.000 0.485 140 K N 6.298 126.744 120.400 0.077 0.000 2.098 140 K HA 0.319 4.639 4.320 0.001 0.000 0.261 140 K C -1.676 174.983 176.600 0.098 0.000 0.987 140 K CA -1.530 54.801 56.287 0.073 0.000 0.916 140 K CB 0.880 33.402 32.500 0.036 0.000 1.039 140 K HN 0.289 nan 8.250 nan 0.000 0.455 141 P HA -0.259 nan 4.420 nan 0.000 0.216 141 P C 0.869 178.218 177.300 0.081 0.000 1.150 141 P CA 1.311 64.523 63.100 0.186 0.000 0.837 141 P CB 0.165 31.961 31.700 0.160 0.000 0.786 142 E N 0.485 120.699 120.200 0.025 0.000 2.150 142 E HA -0.210 4.140 4.350 0.001 0.000 0.193 142 E C 1.724 178.266 176.600 -0.096 0.000 0.985 142 E CA 1.199 57.581 56.400 -0.029 0.000 0.814 142 E CB -0.945 28.746 29.700 -0.015 0.000 0.752 142 E HN 0.342 nan 8.360 nan 0.000 0.466 143 E N 0.761 120.909 120.200 -0.086 0.000 2.110 143 E HA -0.103 4.248 4.350 0.001 0.000 0.193 143 E C 2.127 178.577 176.600 -0.250 0.000 0.988 143 E CA 1.056 57.377 56.400 -0.131 0.000 0.804 143 E CB -0.227 29.419 29.700 -0.089 0.000 0.745 143 E HN 0.495 nan 8.360 nan 0.000 0.458 144 G N 1.000 109.614 108.800 -0.310 0.000 2.402 144 G HA2 -0.240 3.720 3.960 0.001 0.000 0.216 144 G HA3 -0.240 3.720 3.960 0.001 0.000 0.216 144 G C 1.568 175.789 174.900 -1.132 0.000 1.162 144 G CA 0.189 44.854 45.100 -0.726 0.000 0.777 144 G HN 0.071 nan 8.290 nan 0.000 0.539 145 R N 0.368 120.356 120.500 -0.854 0.000 2.096 145 R HA -0.066 4.275 4.340 0.001 0.000 0.235 145 R C 2.110 178.260 176.300 -0.250 0.000 1.127 145 R CA 1.483 57.317 56.100 -0.444 0.000 0.968 145 R CB -0.293 29.926 30.300 -0.136 0.000 0.861 145 R HN 0.263 nan 8.270 nan 0.000 0.440 146 D N 0.347 120.616 120.400 -0.218 0.000 2.144 146 D HA -0.137 4.503 4.640 0.001 0.000 0.200 146 D C 1.727 177.942 176.300 -0.142 0.000 0.978 146 D CA 0.911 54.827 54.000 -0.141 0.000 0.833 146 D CB -0.110 40.620 40.800 -0.116 0.000 0.961 146 D HN 0.013 nan 8.370 nan 0.000 0.470 147 M N 1.016 120.497 119.600 -0.199 0.000 2.086 147 M HA -0.047 4.434 4.480 0.001 0.000 0.261 147 M C 1.917 178.160 176.300 -0.095 0.000 1.067 147 M CA 1.337 56.542 55.300 -0.159 0.000 1.116 147 M CB -0.454 32.015 32.600 -0.218 0.000 1.348 147 M HN -0.016 nan 8.290 nan 0.000 0.407 148 A N 0.191 122.948 122.820 -0.105 0.000 1.908 148 A HA -0.216 4.105 4.320 0.001 0.000 0.218 148 A C 1.989 179.571 177.584 -0.004 0.000 1.181 148 A CA 2.220 54.256 52.037 -0.001 0.000 0.627 148 A CB -1.091 17.942 19.000 0.054 0.000 0.818 148 A HN 0.632 nan 8.150 nan 0.000 0.445 149 N N -0.518 118.160 118.700 -0.036 0.000 2.058 149 N HA -0.161 4.579 4.740 0.001 0.000 0.191 149 N C 1.824 177.319 175.510 -0.025 0.000 1.037 149 N CA 1.512 54.544 53.050 -0.030 0.000 0.848 149 N CB -0.537 37.925 38.487 -0.042 0.000 1.021 149 N HN 0.602 nan 8.380 nan 0.000 0.422 150 R N 1.050 121.528 120.500 -0.036 0.000 2.119 150 R HA -0.117 4.224 4.340 0.001 0.000 0.246 150 R C 1.943 178.236 176.300 -0.011 0.000 1.146 150 R CA 1.608 57.690 56.100 -0.029 0.000 0.962 150 R CB -0.288 29.987 30.300 -0.042 0.000 0.863 150 R HN 0.438 nan 8.270 nan 0.000 0.442 151 I N -3.303 117.267 120.570 0.000 0.000 3.793 151 I HA 0.328 4.498 4.170 0.001 0.000 0.315 151 I C 0.700 176.834 176.117 0.029 0.000 1.275 151 I CA 0.542 61.855 61.300 0.021 0.000 1.214 151 I CB 0.356 38.381 38.000 0.042 0.000 1.018 151 I HN 0.274 nan 8.210 nan 0.000 0.439 152 G N 2.070 110.883 108.800 0.021 0.000 2.256 152 G HA2 -0.172 3.789 3.960 0.001 0.000 0.272 152 G HA3 -0.172 3.789 3.960 0.001 0.000 0.272 152 G C 0.306 175.238 174.900 0.053 0.000 1.076 152 G CA 0.090 45.206 45.100 0.026 0.000 0.882 152 G HN 0.940 nan 8.290 nan 0.000 0.497 153 A N -0.696 122.163 122.820 0.065 0.000 2.386 153 A HA 0.687 5.008 4.320 0.001 0.000 0.248 153 A C 1.037 178.699 177.584 0.130 0.000 1.082 153 A CA 0.598 52.702 52.037 0.111 0.000 0.789 153 A CB 0.415 19.492 19.000 0.128 0.000 1.025 153 A HN 1.243 nan 8.150 nan 0.000 0.490 154 F N 1.471 121.435 119.950 0.022 0.000 2.186 154 F HA 0.267 4.795 4.527 0.001 0.000 0.299 154 F C 1.103 176.917 175.800 0.023 0.000 1.090 154 F CA 1.748 59.757 58.000 0.014 0.000 1.307 154 F CB 0.043 39.044 39.000 0.002 0.000 1.019 154 F HN 0.726 nan 8.300 nan 0.000 0.489 155 G N -1.974 106.950 108.800 0.206 0.000 2.623 155 G HA2 0.358 4.319 3.960 0.001 0.000 0.290 155 G HA3 0.358 4.319 3.960 0.001 0.000 0.290 155 G C -2.522 172.497 174.900 0.198 0.000 1.437 155 G CA -0.585 44.590 45.100 0.125 0.000 0.798 155 G HN 0.036 nan 8.290 nan 0.000 0.488 156 Y N 1.070 121.391 120.300 0.034 0.000 2.364 156 Y HA 0.824 5.374 4.550 0.001 0.000 0.340 156 Y C -0.678 175.233 175.900 0.019 0.000 0.975 156 Y CA -1.470 56.655 58.100 0.042 0.000 1.089 156 Y CB 1.724 40.216 38.460 0.053 0.000 1.192 156 Y HN 0.429 nan 8.280 nan 0.000 0.454 157 M N 4.915 124.135 119.600 -0.634 0.000 2.446 157 M HA 0.377 4.857 4.480 0.001 0.000 0.294 157 M C -1.210 174.660 176.300 -0.716 0.000 1.158 157 M CA -0.664 54.304 55.300 -0.553 0.000 0.899 157 M CB 2.378 34.801 32.600 -0.295 0.000 1.687 157 M HN 0.694 nan 8.290 nan 0.000 0.455 158 E N 1.387 121.280 120.200 -0.511 0.000 2.207 158 E HA 0.711 5.062 4.350 0.001 0.000 0.270 158 E C -0.967 175.498 176.600 -0.225 0.000 0.927 158 E CA -0.621 55.561 56.400 -0.363 0.000 0.799 158 E CB 2.447 32.008 29.700 -0.231 0.000 1.172 158 E HN 0.880 nan 8.360 nan 0.000 0.404 159 C N -0.318 118.867 119.300 -0.192 0.000 3.318 159 C HA 0.779 5.239 4.460 0.001 0.000 0.322 159 C C -0.597 174.334 174.990 -0.098 0.000 1.398 159 C CA -0.928 58.017 59.018 -0.121 0.000 1.339 159 C CB 1.346 29.024 27.740 -0.104 0.000 1.668 159 C HN 0.589 nan 8.230 nan 0.000 0.462 160 S N 0.192 115.853 115.700 -0.065 0.000 2.707 160 S HA 0.625 5.095 4.470 0.001 0.000 0.312 160 S C 0.794 175.371 174.600 -0.037 0.000 1.116 160 S CA 0.298 58.457 58.200 -0.068 0.000 1.078 160 S CB 1.180 64.327 63.200 -0.088 0.000 0.997 160 S HN 1.858 nan 8.310 nan 0.000 0.477 161 A N 5.212 128.037 122.820 0.008 0.000 1.940 161 A HA -0.078 4.243 4.320 0.001 0.000 0.219 161 A C 2.009 179.608 177.584 0.024 0.000 1.176 161 A CA 1.815 53.925 52.037 0.122 0.000 0.631 161 A CB -0.541 18.624 19.000 0.275 0.000 0.814 161 A HN 0.832 nan 8.150 nan 0.000 0.446 162 K N -0.528 119.662 120.400 -0.350 0.000 2.057 162 K HA -0.139 4.181 4.320 0.001 0.000 0.207 162 K C 1.623 177.970 176.600 -0.422 0.000 1.049 162 K CA 1.867 57.582 56.287 -0.953 0.000 0.931 162 K CB -0.180 31.752 32.500 -0.948 0.000 0.714 162 K HN 0.619 nan 8.250 nan 0.000 0.440 163 T N -2.143 112.278 114.554 -0.221 0.000 3.105 163 T HA 0.225 4.575 4.350 0.001 0.000 0.253 163 T C -0.236 174.431 174.700 -0.055 0.000 1.047 163 T CA -0.434 61.593 62.100 -0.122 0.000 0.944 163 T CB -0.064 68.743 68.868 -0.101 0.000 1.016 163 T HN 0.181 nan 8.240 nan 0.000 0.544 164 K N 1.597 121.980 120.400 -0.028 0.000 3.278 164 K HA -0.160 4.160 4.320 0.001 0.000 0.270 164 K C -0.808 175.797 176.600 0.009 0.000 0.955 164 K CA 0.678 56.976 56.287 0.017 0.000 0.723 164 K CB -1.302 31.216 32.500 0.030 0.000 1.382 164 K HN 0.498 nan 8.250 nan 0.000 0.461 165 D N 0.362 120.758 120.400 -0.008 0.000 2.392 165 D HA 0.351 4.992 4.640 0.001 0.000 0.228 165 D C 1.077 177.370 176.300 -0.012 0.000 1.074 165 D CA 0.859 54.851 54.000 -0.013 0.000 0.838 165 D CB 0.904 41.685 40.800 -0.032 0.000 1.067 165 D HN 0.404 nan 8.370 nan 0.000 0.511 166 G N 2.670 111.471 108.800 0.002 0.000 2.148 166 G HA2 -0.297 3.663 3.960 0.001 0.000 0.254 166 G HA3 -0.297 3.663 3.960 0.001 0.000 0.254 166 G C 1.155 176.065 174.900 0.016 0.000 0.981 166 G CA 0.358 45.454 45.100 -0.006 0.000 0.670 166 G HN 0.491 nan 8.290 nan 0.000 0.528 167 V N 0.549 120.505 119.914 0.069 0.000 2.270 167 V HA -0.111 4.009 4.120 0.001 0.000 0.245 167 V C 2.795 179.032 176.094 0.240 0.000 1.043 167 V CA 2.699 65.093 62.300 0.156 0.000 1.014 167 V CB -0.481 31.459 31.823 0.197 0.000 0.645 167 V HN 0.543 nan 8.190 nan 0.000 0.447 168 R N 0.034 120.667 120.500 0.221 0.000 2.105 168 R HA -0.231 4.110 4.340 0.001 0.000 0.239 168 R C 2.205 178.604 176.300 0.165 0.000 1.135 168 R CA 1.942 58.198 56.100 0.260 0.000 0.967 168 R CB -0.089 30.329 30.300 0.197 0.000 0.861 168 R HN 0.540 nan 8.270 nan 0.000 0.442 169 E N -0.412 119.838 120.200 0.083 0.000 2.150 169 E HA -0.105 4.245 4.350 0.001 0.000 0.193 169 E C 1.890 178.468 176.600 -0.037 0.000 0.985 169 E CA 0.994 57.410 56.400 0.027 0.000 0.814 169 E CB 0.009 29.711 29.700 0.004 0.000 0.752 169 E HN 0.094 nan 8.360 nan 0.000 0.466 170 V N 0.292 120.148 119.914 -0.097 0.000 2.255 170 V HA -0.259 3.861 4.120 0.001 0.000 0.247 170 V C 1.746 177.598 176.094 -0.404 0.000 1.051 170 V CA 1.799 63.924 62.300 -0.291 0.000 1.018 170 V CB -0.485 31.062 31.823 -0.459 0.000 0.641 170 V HN 0.237 nan 8.190 nan 0.000 0.445 171 F N 0.134 119.896 119.950 -0.314 0.000 2.367 171 F HA -0.032 4.495 4.527 0.001 0.000 0.298 171 F C 2.374 178.049 175.800 -0.208 0.000 1.094 171 F CA 1.131 58.872 58.000 -0.431 0.000 1.409 171 F CB -0.427 37.905 39.000 -1.114 0.000 1.064 171 F HN 0.173 nan 8.300 nan 0.000 0.528 172 E N 0.106 120.331 120.200 0.042 0.000 2.051 172 E HA -0.276 4.075 4.350 0.001 0.000 0.192 172 E C 2.224 178.830 176.600 0.010 0.000 0.991 172 E CA 1.529 57.961 56.400 0.054 0.000 0.799 172 E CB -0.269 29.475 29.700 0.073 0.000 0.748 172 E HN 0.403 nan 8.360 nan 0.000 0.449 173 M N 0.522 120.111 119.600 -0.018 0.000 2.132 173 M HA -0.136 4.345 4.480 0.001 0.000 0.263 173 M C 2.285 178.522 176.300 -0.104 0.000 1.065 173 M CA 1.645 56.947 55.300 0.003 0.000 1.122 173 M CB -0.044 32.580 32.600 0.040 0.000 1.365 173 M HN 0.129 nan 8.290 nan 0.000 0.411 174 A N -0.239 122.481 122.820 -0.167 0.000 1.940 174 A HA -0.163 4.157 4.320 0.001 0.000 0.219 174 A C 2.047 179.527 177.584 -0.173 0.000 1.176 174 A CA 2.348 54.256 52.037 -0.215 0.000 0.631 174 A CB -1.262 17.593 19.000 -0.241 0.000 0.814 174 A HN 0.597 nan 8.150 nan 0.000 0.446 175 T N -0.655 113.848 114.554 -0.086 0.000 2.777 175 T HA -0.093 4.258 4.350 0.001 0.000 0.266 175 T C 2.069 176.724 174.700 -0.074 0.000 1.040 175 T CA 1.332 63.410 62.100 -0.037 0.000 1.141 175 T CB -0.198 68.692 68.868 0.037 0.000 0.868 175 T HN 0.502 nan 8.240 nan 0.000 0.444 176 R N 0.950 121.403 120.500 -0.078 0.000 2.073 176 R HA -0.006 4.334 4.340 0.001 0.000 0.234 176 R C 2.838 179.008 176.300 -0.217 0.000 1.134 176 R CA 1.341 57.402 56.100 -0.064 0.000 0.952 176 R CB -0.523 29.803 30.300 0.044 0.000 0.850 176 R HN 0.357 nan 8.270 nan 0.000 0.433 177 A N 1.328 123.796 122.820 -0.585 0.000 1.883 177 A HA -0.173 4.147 4.320 0.001 0.000 0.217 177 A C 2.395 179.717 177.584 -0.436 0.000 1.186 177 A CA 1.859 53.270 52.037 -1.045 0.000 0.624 177 A CB -0.749 17.367 19.000 -1.474 0.000 0.822 177 A HN 0.423 nan 8.150 nan 0.000 0.444 178 A N -0.524 122.129 122.820 -0.278 0.000 1.940 178 A HA -0.058 4.262 4.320 0.001 0.000 0.219 178 A C 2.069 179.601 177.584 -0.087 0.000 1.176 178 A CA 1.555 53.508 52.037 -0.140 0.000 0.631 178 A CB -0.575 18.374 19.000 -0.084 0.000 0.814 178 A HN 0.485 nan 8.150 nan 0.000 0.446 179 L N -0.678 120.499 121.223 -0.076 0.000 2.465 179 L HA -0.134 4.206 4.340 0.001 0.000 0.224 179 L C 2.573 179.435 176.870 -0.014 0.000 1.145 179 L CA 0.571 55.394 54.840 -0.029 0.000 0.834 179 L CB -0.301 41.753 42.059 -0.009 0.000 0.944 179 L HN 0.492 nan 8.230 nan 0.000 0.451 180 Q N 0.214 120.000 119.800 -0.023 0.000 2.230 180 Q HA 0.010 4.351 4.340 0.001 0.000 0.202 180 Q C 1.438 177.446 176.000 0.013 0.000 0.963 180 Q CA 0.473 56.286 55.803 0.017 0.000 0.866 180 Q CB -0.081 28.692 28.738 0.059 0.000 0.931 180 Q HN 0.531 nan 8.270 nan 0.000 0.452 181 A N 0.000 122.817 122.820 -0.006 0.000 2.254 181 A HA 0.000 4.320 4.320 0.001 0.000 0.244 181 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 181 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486