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 3gaa_1_C DATA FIRST_RESID 4 DATA SEQUENCE MIMVNKKASE SQVMELEKRN YNNPVVLCGF AGSTPTGVLA ASYIVETLGM DATA SEQUENCE HQVAHLISQH IPPVAVFVGG KLRHPFRIYA NNSNTVLVAM CEVPISSAHI DATA SEQUENCE YEISNTLMNW IDQVGASEIV IMEGSPANGI PEERPVFAVA EKPKLDKFKK DATA SEQUENCE AGIQPADSAI IAGMGGGILN ECLVRKITGL SFITPTSVDI PDPGAVLSII DATA SEQUENCE EAINKAYNLK IKTDLLEEQV KALDEQIKKI EEQYKELQEK QKE 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.301 176.300 0.001 0.000 1.140 4 M CA 0.000 55.301 55.300 0.001 0.000 0.988 4 M CB 0.000 32.601 32.600 0.001 0.000 1.302 5 I N 3.408 123.978 120.570 0.001 0.000 2.623 5 I HA 0.405 4.575 4.170 0.000 0.000 0.275 5 I C -0.178 175.939 176.117 0.001 0.000 1.108 5 I CA 0.000 61.301 61.300 0.001 0.000 1.120 5 I CB 1.154 39.155 38.000 0.000 0.000 1.249 5 I HN 0.312 nan 8.210 nan 0.000 0.500 6 M N 3.728 123.328 119.600 0.001 0.000 2.705 6 M HA 0.865 5.345 4.480 0.000 0.000 0.272 6 M C -0.554 175.747 176.300 0.001 0.000 1.172 6 M CA -0.872 54.429 55.300 0.001 0.000 0.901 6 M CB 0.955 33.556 32.600 0.002 0.000 1.516 6 M HN -0.032 nan 8.290 nan 0.000 0.530 7 V N -0.082 119.832 119.914 0.001 0.000 2.919 7 V HA 0.575 4.695 4.120 0.000 0.000 0.316 7 V C -0.752 175.343 176.094 0.001 0.000 1.077 7 V CA -0.752 61.549 62.300 0.001 0.000 0.977 7 V CB 1.764 33.587 31.823 0.001 0.000 1.039 7 V HN 0.880 nan 8.190 nan 0.000 0.441 8 N N 1.957 120.657 118.700 0.001 0.000 2.549 8 N HA 0.315 5.055 4.740 0.000 0.000 0.290 8 N C -1.189 174.322 175.510 0.002 0.000 1.122 8 N CA -0.489 52.562 53.050 0.002 0.000 0.885 8 N CB 2.057 40.544 38.487 0.001 0.000 1.455 8 N HN 0.611 nan 8.380 nan 0.000 0.521 9 K N 1.582 121.984 120.400 0.003 0.000 2.109 9 K HA 0.318 4.638 4.320 0.000 0.000 0.243 9 K C 0.913 177.515 176.600 0.003 0.000 1.006 9 K CA -0.614 55.674 56.287 0.003 0.000 0.917 9 K CB 1.351 33.853 32.500 0.004 0.000 1.081 9 K HN 0.263 nan 8.250 nan 0.000 0.468 10 K N 1.259 121.660 120.400 0.002 0.000 1.987 10 K HA -0.030 4.290 4.320 0.000 0.000 0.222 10 K C 1.281 177.881 176.600 0.001 0.000 1.029 10 K CA 1.467 57.754 56.287 0.000 0.000 1.011 10 K CB -0.974 31.526 32.500 -0.001 0.000 0.769 10 K HN 0.726 nan 8.250 nan 0.000 0.444 11 A N 1.095 123.916 122.820 0.002 0.000 2.190 11 A HA 0.001 4.321 4.320 0.000 0.000 0.226 11 A C 0.885 178.475 177.584 0.011 0.000 1.402 11 A CA 1.094 53.133 52.037 0.004 0.000 1.288 11 A CB -1.070 17.932 19.000 0.004 0.000 0.833 11 A HN 0.400 nan 8.150 nan 0.000 0.564 12 S N -1.325 114.381 115.700 0.010 0.000 2.666 12 S HA 0.028 4.498 4.470 0.000 0.000 0.239 12 S C 1.217 175.825 174.600 0.014 0.000 1.031 12 S CA 0.286 58.495 58.200 0.015 0.000 1.015 12 S CB -0.108 63.101 63.200 0.014 0.000 0.981 12 S HN 0.629 nan 8.310 nan 0.000 0.547 13 E N 3.164 123.368 120.200 0.008 0.000 2.108 13 E HA -0.260 4.090 4.350 0.000 0.000 0.203 13 E C 1.977 178.582 176.600 0.008 0.000 1.022 13 E CA 1.900 58.303 56.400 0.005 0.000 0.823 13 E CB -1.316 28.384 29.700 -0.000 0.000 0.744 13 E HN 0.718 nan 8.360 nan 0.000 0.456 14 S N 1.563 117.270 115.700 0.012 0.000 2.381 14 S HA -0.291 4.179 4.470 0.000 0.000 0.230 14 S C 2.038 176.651 174.600 0.022 0.000 1.052 14 S CA 1.577 59.788 58.200 0.018 0.000 1.068 14 S CB -0.403 62.819 63.200 0.036 0.000 0.918 14 S HN 0.147 nan 8.310 nan 0.000 0.448 15 Q N 0.787 120.606 119.800 0.031 0.000 1.965 15 Q HA 0.042 4.382 4.340 0.000 0.000 0.200 15 Q C 2.553 178.565 176.000 0.020 0.000 0.981 15 Q CA 1.443 57.266 55.803 0.033 0.000 0.834 15 Q CB -0.963 27.796 28.738 0.036 0.000 0.900 15 Q HN 0.474 nan 8.270 nan 0.000 0.426 16 V N 0.478 120.401 119.914 0.015 0.000 2.469 16 V HA -0.245 3.875 4.120 0.000 0.000 0.251 16 V C 2.003 178.101 176.094 0.007 0.000 1.064 16 V CA 1.675 63.980 62.300 0.010 0.000 1.066 16 V CB -0.201 31.626 31.823 0.007 0.000 0.667 16 V HN 0.315 nan 8.190 nan 0.000 0.461 17 M N -1.092 118.512 119.600 0.005 0.000 2.333 17 M HA 0.240 4.720 4.480 0.000 0.000 0.257 17 M C 0.044 176.342 176.300 -0.002 0.000 1.078 17 M CA 0.136 55.437 55.300 0.001 0.000 1.005 17 M CB 0.505 33.104 32.600 -0.001 0.000 1.444 17 M HN 0.192 nan 8.290 nan 0.000 0.496 18 E N 1.302 121.501 120.200 -0.001 0.000 2.369 18 E HA -0.225 4.125 4.350 0.000 0.000 0.165 18 E C -0.326 176.263 176.600 -0.019 0.000 1.622 18 E CA 0.690 57.084 56.400 -0.010 0.000 0.660 18 E CB -2.035 27.659 29.700 -0.011 0.000 1.085 18 E HN 0.651 nan 8.360 nan 0.000 0.346 19 L N -0.468 120.744 121.223 -0.018 0.000 2.980 19 L HA 0.305 4.645 4.340 0.000 0.000 0.314 19 L C 0.900 177.761 176.870 -0.015 0.000 1.303 19 L CA -0.402 54.428 54.840 -0.016 0.000 0.785 19 L CB 0.670 42.723 42.059 -0.009 0.000 1.190 19 L HN -0.018 nan 8.230 nan 0.000 0.567 20 E N 1.016 121.197 120.200 -0.032 0.000 2.076 20 E HA -0.017 4.333 4.350 0.000 0.000 0.190 20 E C 2.241 178.871 176.600 0.050 0.000 0.979 20 E CA 2.073 58.468 56.400 -0.008 0.000 0.807 20 E CB 0.259 29.887 29.700 -0.120 0.000 0.761 20 E HN 0.575 nan 8.360 nan 0.000 0.454 21 K N 0.956 121.357 120.400 0.002 0.000 2.218 21 K HA -0.186 4.134 4.320 0.000 0.000 0.205 21 K C 2.097 178.725 176.600 0.046 0.000 1.046 21 K CA 1.792 58.096 56.287 0.028 0.000 0.933 21 K CB -0.813 31.677 32.500 -0.016 0.000 0.728 21 K HN 0.131 nan 8.250 nan 0.000 0.454 22 R N 0.719 121.226 120.500 0.011 0.000 2.127 22 R HA -0.118 4.222 4.340 0.000 0.000 0.238 22 R C 0.569 176.843 176.300 -0.044 0.000 1.134 22 R CA 1.893 57.985 56.100 -0.013 0.000 0.975 22 R CB -0.198 30.090 30.300 -0.020 0.000 0.865 22 R HN 0.782 nan 8.270 nan 0.000 0.447 23 N N -1.350 117.295 118.700 -0.091 0.000 2.380 23 N HA 0.108 4.848 4.740 0.000 0.000 0.255 23 N C -1.416 173.785 175.510 -0.515 0.000 1.158 23 N CA -0.117 52.773 53.050 -0.266 0.000 0.878 23 N CB 0.606 38.897 38.487 -0.327 0.000 1.138 23 N HN 0.045 nan 8.380 nan 0.000 0.509 24 Y N -0.229 120.056 120.300 -0.025 0.000 2.442 24 Y HA 0.327 4.877 4.550 0.000 0.000 0.330 24 Y C -0.717 175.171 175.900 -0.019 0.000 1.100 24 Y CA -1.337 56.750 58.100 -0.022 0.000 1.034 24 Y CB 1.387 39.810 38.460 -0.062 0.000 1.285 24 Y HN 0.085 nan 8.280 nan 0.000 0.440 25 N N 3.306 122.090 118.700 0.140 0.000 3.324 25 N HA 0.070 4.810 4.740 0.000 0.000 0.302 25 N C -0.379 175.179 175.510 0.080 0.000 1.360 25 N CA -0.087 53.012 53.050 0.082 0.000 1.190 25 N CB 0.005 38.527 38.487 0.058 0.000 1.462 25 N HN 0.782 nan 8.380 nan 0.000 0.532 26 N N -0.012 118.733 118.700 0.075 0.000 2.780 26 N HA -0.105 4.635 4.740 0.000 0.000 0.248 26 N C -2.627 172.903 175.510 0.033 0.000 1.102 26 N CA 0.095 53.170 53.050 0.041 0.000 0.697 26 N CB -0.429 38.081 38.487 0.039 0.000 1.028 26 N HN 0.368 nan 8.380 nan 0.000 0.554 27 P HA 0.014 nan 4.420 nan 0.000 0.268 27 P C 0.006 177.302 177.300 -0.006 0.000 1.208 27 P CA 0.072 63.188 63.100 0.026 0.000 0.777 27 P CB 0.907 32.617 31.700 0.018 0.000 0.875 28 V N 3.053 122.953 119.914 -0.023 0.000 2.509 28 V HA 0.248 4.368 4.120 0.000 0.000 0.284 28 V C -0.429 175.604 176.094 -0.102 0.000 1.047 28 V CA -0.441 61.804 62.300 -0.091 0.000 0.952 28 V CB 1.330 33.031 31.823 -0.203 0.000 0.988 28 V HN 0.231 nan 8.190 nan 0.000 0.469 29 V N 7.728 127.580 119.914 -0.104 0.000 2.448 29 V HA 0.502 4.622 4.120 0.000 0.000 0.295 29 V C -0.203 175.829 176.094 -0.103 0.000 1.025 29 V CA -0.551 61.710 62.300 -0.066 0.000 0.859 29 V CB 1.576 33.393 31.823 -0.010 0.000 0.988 29 V HN 0.766 nan 8.190 nan 0.000 0.431 30 L N 4.176 125.338 121.223 -0.102 0.000 2.322 30 L HA 0.635 4.975 4.340 0.000 0.000 0.281 30 L C -0.790 175.985 176.870 -0.158 0.000 1.014 30 L CA -0.322 54.439 54.840 -0.132 0.000 0.815 30 L CB 1.836 43.819 42.059 -0.128 0.000 1.247 30 L HN 0.555 nan 8.230 nan 0.000 0.421 31 C N 2.150 121.318 119.300 -0.221 0.000 2.369 31 C HA 0.756 5.216 4.460 0.000 0.000 0.322 31 C C 0.653 175.277 174.990 -0.609 0.000 1.258 31 C CA -0.755 57.990 59.018 -0.455 0.000 1.487 31 C CB 0.890 28.369 27.740 -0.435 0.000 2.165 31 C HN 0.943 nan 8.230 nan 0.000 0.483 32 G N 2.548 110.911 108.800 -0.729 0.000 2.502 32 G HA2 0.700 4.660 3.960 0.000 0.000 0.311 32 G HA3 0.700 4.660 3.960 0.000 0.000 0.311 32 G C -1.126 173.360 174.900 -0.691 0.000 1.270 32 G CA -0.091 44.683 45.100 -0.543 0.000 0.948 32 G HN 0.504 nan 8.290 nan 0.000 0.487 33 F N 1.890 121.795 119.950 -0.075 0.000 2.467 33 F HA 0.596 5.123 4.527 0.000 0.000 0.336 33 F C 0.822 176.580 175.800 -0.070 0.000 1.123 33 F CA -1.372 56.569 58.000 -0.098 0.000 0.964 33 F CB 1.989 40.953 39.000 -0.062 0.000 1.136 33 F HN 0.666 nan 8.300 nan 0.000 0.447 34 A N 2.369 125.243 122.820 0.091 0.000 2.583 34 A HA 0.425 4.745 4.320 0.000 0.000 0.249 34 A C 0.712 178.340 177.584 0.073 0.000 1.035 34 A CA 1.239 53.304 52.037 0.046 0.000 0.777 34 A CB -0.791 18.203 19.000 -0.010 0.000 0.942 34 A HN 1.115 nan 8.150 nan 0.000 0.516 35 G N 0.407 109.246 108.800 0.065 0.000 2.791 35 G HA2 0.405 4.365 3.960 0.000 0.000 0.158 35 G HA3 0.405 4.365 3.960 0.000 0.000 0.158 35 G C 1.067 175.999 174.900 0.055 0.000 1.193 35 G CA 0.564 45.703 45.100 0.064 0.000 1.032 35 G HN 1.350 nan 8.290 nan 0.000 0.557 36 S N -0.853 114.879 115.700 0.053 0.000 2.419 36 S HA 0.119 4.589 4.470 0.000 0.000 0.233 36 S C 1.138 175.763 174.600 0.041 0.000 1.016 36 S CA 1.957 60.184 58.200 0.046 0.000 0.974 36 S CB -0.523 62.703 63.200 0.043 0.000 0.786 36 S HN 1.746 nan 8.310 nan 0.000 0.492 37 T N -1.338 113.241 114.554 0.041 0.000 2.933 37 T HA 0.582 4.932 4.350 0.000 0.000 0.305 37 T C -3.064 171.652 174.700 0.027 0.000 1.092 37 T CA -1.610 60.509 62.100 0.032 0.000 1.008 37 T CB 2.128 71.016 68.868 0.033 0.000 1.102 37 T HN -0.083 nan 8.240 nan 0.000 0.469 38 P HA 0.091 nan 4.420 nan 0.000 0.249 38 P C 1.546 178.843 177.300 -0.005 0.000 1.229 38 P CA 0.439 63.542 63.100 0.005 0.000 0.788 38 P CB -0.130 31.569 31.700 -0.001 0.000 1.072 39 T N -2.265 112.289 114.554 -0.001 0.000 2.788 39 T HA -0.105 4.245 4.350 0.000 0.000 0.268 39 T C 2.030 176.721 174.700 -0.016 0.000 1.044 39 T CA 1.736 63.830 62.100 -0.011 0.000 1.139 39 T CB -1.386 67.477 68.868 -0.008 0.000 0.867 39 T HN 0.092 nan 8.240 nan 0.000 0.454 40 G N 1.622 110.415 108.800 -0.012 0.000 2.480 40 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 40 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 40 G C 1.836 176.684 174.900 -0.087 0.000 1.200 40 G CA 1.993 47.067 45.100 -0.045 0.000 0.782 40 G HN 0.840 nan 8.290 nan 0.000 0.554 41 V N -0.453 119.414 119.914 -0.079 0.000 2.343 41 V HA -0.069 4.051 4.120 0.000 0.000 0.247 41 V C 2.791 178.843 176.094 -0.069 0.000 1.051 41 V CA 1.735 63.978 62.300 -0.095 0.000 1.036 41 V CB -0.739 31.038 31.823 -0.076 0.000 0.654 41 V HN 0.298 nan 8.190 nan 0.000 0.451 42 L N 1.006 122.203 121.223 -0.044 0.000 1.989 42 L HA -0.110 4.230 4.340 0.000 0.000 0.211 42 L C 3.111 179.977 176.870 -0.006 0.000 1.071 42 L CA 2.110 56.933 54.840 -0.028 0.000 0.749 42 L CB -1.126 40.913 42.059 -0.034 0.000 0.890 42 L HN 0.410 nan 8.230 nan 0.000 0.431 43 A N 0.117 122.929 122.820 -0.014 0.000 1.869 43 A HA -0.334 3.986 4.320 0.000 0.000 0.218 43 A C 2.521 180.108 177.584 0.005 0.000 1.203 43 A CA 2.567 54.612 52.037 0.013 0.000 0.638 43 A CB -1.130 17.866 19.000 -0.007 0.000 0.831 43 A HN 0.457 nan 8.150 nan 0.000 0.450 44 A N -0.747 122.036 122.820 -0.061 0.000 1.908 44 A HA -0.085 4.235 4.320 0.000 0.000 0.218 44 A C 2.462 179.971 177.584 -0.126 0.000 1.181 44 A CA 2.350 54.319 52.037 -0.112 0.000 0.627 44 A CB -0.910 17.991 19.000 -0.164 0.000 0.818 44 A HN 0.571 nan 8.150 nan 0.000 0.445 45 S N -1.672 113.972 115.700 -0.093 0.000 2.345 45 S HA -0.153 4.317 4.470 0.000 0.000 0.219 45 S C 1.815 176.380 174.600 -0.059 0.000 1.031 45 S CA 1.171 59.306 58.200 -0.109 0.000 0.984 45 S CB -0.807 62.355 63.200 -0.063 0.000 0.874 45 S HN 0.644 nan 8.310 nan 0.000 0.451 46 Y N 2.301 122.536 120.300 -0.108 0.000 2.096 46 Y HA -0.311 4.239 4.550 0.000 0.000 0.278 46 Y C 2.269 178.112 175.900 -0.095 0.000 1.192 46 Y CA 1.781 59.828 58.100 -0.089 0.000 1.143 46 Y CB -0.339 38.079 38.460 -0.070 0.000 0.963 46 Y HN 0.309 nan 8.280 nan 0.000 0.505 47 I N -0.829 119.656 120.570 -0.142 0.000 2.394 47 I HA -0.151 4.019 4.170 0.000 0.000 0.251 47 I C 1.805 177.774 176.117 -0.247 0.000 1.136 47 I CA 1.283 62.450 61.300 -0.222 0.000 1.425 47 I CB -0.853 37.085 38.000 -0.104 0.000 1.079 47 I HN 0.110 nan 8.210 nan 0.000 0.425 48 V N 0.896 120.653 119.914 -0.262 0.000 2.270 48 V HA -0.176 3.944 4.120 0.000 0.000 0.245 48 V C 2.720 178.653 176.094 -0.267 0.000 1.043 48 V CA 2.036 64.135 62.300 -0.334 0.000 1.014 48 V CB -0.882 30.578 31.823 -0.605 0.000 0.645 48 V HN 0.463 nan 8.190 nan 0.000 0.447 49 E N 0.421 120.475 120.200 -0.244 0.000 2.058 49 E HA -0.234 4.116 4.350 0.000 0.000 0.194 49 E C 2.486 178.961 176.600 -0.207 0.000 0.997 49 E CA 2.212 58.503 56.400 -0.182 0.000 0.801 49 E CB -0.364 29.258 29.700 -0.129 0.000 0.746 49 E HN 0.730 nan 8.360 nan 0.000 0.450 50 T N -1.245 113.102 114.554 -0.346 0.000 2.942 50 T HA -0.015 4.335 4.350 0.000 0.000 0.265 50 T C 1.956 176.529 174.700 -0.212 0.000 1.062 50 T CA 0.543 62.434 62.100 -0.349 0.000 1.139 50 T CB -0.204 68.285 68.868 -0.631 0.000 0.883 50 T HN 0.097 nan 8.240 nan 0.000 0.468 51 L N 1.100 122.213 121.223 -0.184 0.000 2.612 51 L HA 0.332 4.672 4.340 0.000 0.000 0.230 51 L C 1.661 178.499 176.870 -0.054 0.000 1.140 51 L CA 0.156 54.936 54.840 -0.099 0.000 0.896 51 L CB -0.873 41.138 42.059 -0.080 0.000 1.065 51 L HN 0.564 nan 8.230 nan 0.000 0.447 52 G N 1.478 110.237 108.800 -0.069 0.000 2.395 52 G HA2 -0.310 3.650 3.960 0.000 0.000 0.292 52 G HA3 -0.310 3.650 3.960 0.000 0.000 0.292 52 G C 0.251 175.174 174.900 0.038 0.000 0.953 52 G CA 0.183 45.270 45.100 -0.021 0.000 1.207 52 G HN 0.303 nan 8.290 nan 0.000 0.503 53 M N 1.243 120.855 119.600 0.021 0.000 2.228 53 M HA 0.362 4.842 4.480 0.000 0.000 0.326 53 M C 0.996 177.436 176.300 0.232 0.000 1.122 53 M CA -0.448 54.914 55.300 0.103 0.000 1.161 53 M CB 0.682 33.297 32.600 0.025 0.000 1.437 53 M HN 0.569 nan 8.290 nan 0.000 0.465 54 H N 0.334 119.521 119.070 0.194 0.000 2.573 54 H HA 0.368 4.924 4.556 0.000 0.000 0.351 54 H C -1.262 174.145 175.328 0.131 0.000 1.163 54 H CA -0.987 55.165 56.048 0.174 0.000 1.205 54 H CB 0.898 30.707 29.762 0.079 0.000 1.605 54 H HN 0.680 nan 8.280 nan 0.000 0.525 55 Q N 0.860 120.604 119.800 -0.094 0.000 2.392 55 Q HA 0.197 4.537 4.340 0.000 0.000 0.262 55 Q C -0.342 175.467 176.000 -0.318 0.000 1.003 55 Q CA -0.115 55.359 55.803 -0.548 0.000 0.888 55 Q CB 1.132 29.564 28.738 -0.509 0.000 1.260 55 Q HN 0.562 nan 8.270 nan 0.000 0.435 56 V N 1.596 121.288 119.914 -0.369 0.000 3.426 56 V HA 0.504 4.624 4.120 0.000 0.000 0.271 56 V C -0.636 175.390 176.094 -0.113 0.000 1.530 56 V CA 0.871 63.101 62.300 -0.116 0.000 1.021 56 V CB 1.107 32.935 31.823 0.007 0.000 0.824 56 V HN 0.823 nan 8.190 nan 0.000 0.432 57 A N -1.119 121.488 122.820 -0.355 0.000 2.540 57 A HA 0.765 5.085 4.320 0.000 0.000 0.291 57 A C -1.686 175.520 177.584 -0.629 0.000 1.083 57 A CA -0.508 51.288 52.037 -0.401 0.000 0.650 57 A CB 1.107 19.788 19.000 -0.532 0.000 1.292 57 A HN 0.263 nan 8.150 nan 0.000 0.435 58 H N -0.614 118.240 119.070 -0.360 0.000 2.768 58 H HA 0.565 5.121 4.556 0.000 0.000 0.371 58 H C -1.428 173.642 175.328 -0.431 0.000 1.151 58 H CA -0.491 55.341 56.048 -0.361 0.000 1.165 58 H CB 1.994 31.495 29.762 -0.436 0.000 1.722 58 H HN 0.635 nan 8.280 nan 0.000 0.543 59 L N 3.498 124.538 121.223 -0.306 0.000 2.272 59 L HA 0.421 4.761 4.340 0.000 0.000 0.289 59 L C -0.841 175.866 176.870 -0.270 0.000 1.032 59 L CA -0.479 54.071 54.840 -0.482 0.000 0.810 59 L CB 0.273 41.700 42.059 -1.053 0.000 1.205 59 L HN 0.440 nan 8.230 nan 0.000 0.422 60 I N 4.769 125.218 120.570 -0.203 0.000 2.339 60 I HA 0.467 4.637 4.170 0.000 0.000 0.290 60 I C -0.148 175.910 176.117 -0.098 0.000 0.994 60 I CA 0.190 61.425 61.300 -0.109 0.000 1.191 60 I CB 1.664 39.592 38.000 -0.120 0.000 1.343 60 I HN 0.626 nan 8.210 nan 0.000 0.458 61 S N 3.849 119.510 115.700 -0.065 0.000 2.565 61 S HA 0.169 4.639 4.470 0.000 0.000 0.269 61 S C 0.153 174.672 174.600 -0.136 0.000 1.153 61 S CA -0.577 57.562 58.200 -0.102 0.000 0.835 61 S CB 1.836 64.984 63.200 -0.086 0.000 1.122 61 S HN 0.708 nan 8.310 nan 0.000 0.462 62 Q N 0.635 120.274 119.800 -0.270 0.000 2.364 62 Q HA -0.069 4.271 4.340 0.000 0.000 0.207 62 Q C 0.496 176.227 176.000 -0.448 0.000 0.970 62 Q CA 1.618 57.186 55.803 -0.392 0.000 0.888 62 Q CB -0.107 28.268 28.738 -0.605 0.000 0.951 62 Q HN 0.861 nan 8.270 nan 0.000 0.469 63 H N -1.557 117.410 119.070 -0.172 0.000 2.827 63 H HA 0.263 4.819 4.556 0.000 0.000 0.269 63 H C -0.229 175.052 175.328 -0.079 0.000 1.031 63 H CA -0.587 55.302 56.048 -0.265 0.000 1.202 63 H CB 0.851 30.305 29.762 -0.513 0.000 1.511 63 H HN 0.087 nan 8.280 nan 0.000 0.517 64 I N 3.374 123.978 120.570 0.056 0.000 2.533 64 I HA 0.064 4.234 4.170 0.000 0.000 0.284 64 I C -2.080 174.061 176.117 0.041 0.000 1.109 64 I CA -2.021 59.331 61.300 0.085 0.000 1.412 64 I CB 0.719 38.789 38.000 0.118 0.000 1.396 64 I HN -0.108 nan 8.210 nan 0.000 0.543 65 P HA -0.013 nan 4.420 nan 0.000 0.261 65 P C -2.114 175.189 177.300 0.006 0.000 1.183 65 P CA -0.752 62.383 63.100 0.058 0.000 0.761 65 P CB -0.147 31.581 31.700 0.047 0.000 0.785 66 P HA 0.035 nan 4.420 nan 0.000 0.246 66 P C -0.459 176.831 177.300 -0.017 0.000 1.686 66 P CA 0.330 63.421 63.100 -0.016 0.000 0.867 66 P CB 0.212 31.910 31.700 -0.002 0.000 1.733 67 V N 0.885 120.783 119.914 -0.026 0.000 2.483 67 V HA 0.559 4.679 4.120 0.000 0.000 0.295 67 V C 0.440 176.500 176.094 -0.056 0.000 1.035 67 V CA -0.909 61.389 62.300 -0.004 0.000 0.896 67 V CB 1.698 33.553 31.823 0.053 0.000 0.986 67 V HN 0.248 nan 8.190 nan 0.000 0.447 68 A N 4.714 127.517 122.820 -0.029 0.000 2.327 68 A HA 0.680 5.000 4.320 0.000 0.000 0.283 68 A C -0.268 177.336 177.584 0.033 0.000 1.127 68 A CA -0.253 51.772 52.037 -0.021 0.000 0.810 68 A CB 1.220 20.209 19.000 -0.018 0.000 1.066 68 A HN 1.206 nan 8.150 nan 0.000 0.492 69 V N 2.185 122.134 119.914 0.059 0.000 2.532 69 V HA 0.772 4.892 4.120 0.000 0.000 0.295 69 V C -0.437 175.793 176.094 0.226 0.000 1.041 69 V CA -0.251 62.115 62.300 0.111 0.000 0.926 69 V CB 1.324 33.184 31.823 0.063 0.000 0.992 69 V HN 1.002 nan 8.190 nan 0.000 0.457 70 F N 4.776 124.737 119.950 0.019 0.000 2.936 70 F HA 0.448 4.975 4.527 0.000 0.000 0.334 70 F C 0.168 175.981 175.800 0.020 0.000 1.170 70 F CA -0.358 57.656 58.000 0.022 0.000 1.104 70 F CB 0.166 39.178 39.000 0.021 0.000 1.216 70 F HN 0.481 nan 8.300 nan 0.000 0.518 71 V N 1.716 121.627 119.914 -0.004 0.000 2.720 71 V HA 0.288 4.408 4.120 0.000 0.000 0.307 71 V C 1.255 177.239 176.094 -0.183 0.000 1.071 71 V CA 1.888 64.134 62.300 -0.090 0.000 1.199 71 V CB 0.397 32.204 31.823 -0.026 0.000 0.900 71 V HN 0.860 nan 8.190 nan 0.000 0.494 72 G N 4.293 112.967 108.800 -0.210 0.000 2.221 72 G HA2 -0.092 3.868 3.960 0.000 0.000 0.265 72 G HA3 -0.092 3.868 3.960 0.000 0.000 0.265 72 G C 1.026 175.733 174.900 -0.322 0.000 1.041 72 G CA 0.431 45.411 45.100 -0.200 0.000 0.807 72 G HN 2.492 nan 8.290 nan 0.000 0.502 73 G N -0.136 108.283 108.800 -0.636 0.000 2.467 73 G HA2 -0.173 3.787 3.960 0.000 0.000 0.302 73 G HA3 -0.173 3.787 3.960 0.000 0.000 0.302 73 G C 0.462 175.045 174.900 -0.528 0.000 0.930 73 G CA 1.469 45.913 45.100 -1.095 0.000 1.008 73 G HN 1.825 nan 8.290 nan 0.000 0.512 74 K N -0.524 119.703 120.400 -0.288 0.000 2.450 74 K HA 0.646 4.966 4.320 0.000 0.000 0.257 74 K C -0.690 176.068 176.600 0.264 0.000 0.953 74 K CA -1.423 54.903 56.287 0.065 0.000 0.844 74 K CB 2.364 34.886 32.500 0.036 0.000 1.103 74 K HN 0.109 nan 8.250 nan 0.000 0.429 75 L N 4.269 125.733 121.223 0.402 0.000 2.281 75 L HA 0.345 4.685 4.340 0.000 0.000 0.285 75 L C -0.979 176.017 176.870 0.210 0.000 1.074 75 L CA 0.451 55.509 54.840 0.363 0.000 0.817 75 L CB 0.161 42.333 42.059 0.188 0.000 1.168 75 L HN 0.793 nan 8.230 nan 0.000 0.434 76 R N 2.681 123.294 120.500 0.188 0.000 2.764 76 R HA 0.460 4.800 4.340 0.000 0.000 0.270 76 R C -0.795 175.612 176.300 0.177 0.000 1.014 76 R CA -0.835 55.376 56.100 0.185 0.000 0.904 76 R CB 0.246 30.666 30.300 0.200 0.000 1.236 76 R HN 0.539 nan 8.270 nan 0.000 0.466 77 H N 2.479 121.619 119.070 0.117 0.000 2.790 77 H HA 0.091 4.647 4.556 0.000 0.000 0.358 77 H C -1.372 174.039 175.328 0.138 0.000 1.103 77 H CA -1.234 54.874 56.048 0.100 0.000 1.426 77 H CB 1.399 31.201 29.762 0.067 0.000 1.424 77 H HN 0.406 nan 8.280 nan 0.000 0.599 78 P HA -0.062 nan 4.420 nan 0.000 0.229 78 P C -0.135 177.256 177.300 0.152 0.000 1.160 78 P CA 0.730 63.826 63.100 -0.007 0.000 0.777 78 P CB 0.298 31.928 31.700 -0.116 0.000 0.814 79 F N 1.406 121.523 119.950 0.278 0.000 2.445 79 F HA 0.491 5.018 4.527 0.000 0.000 0.348 79 F C 0.068 176.007 175.800 0.232 0.000 1.125 79 F CA -1.294 56.858 58.000 0.254 0.000 0.983 79 F CB 1.198 40.330 39.000 0.221 0.000 1.198 79 F HN -0.340 nan 8.300 nan 0.000 0.436 80 R N 5.650 126.398 120.500 0.413 0.000 2.771 80 R HA 0.718 5.058 4.340 0.000 0.000 0.274 80 R C -1.506 174.790 176.300 -0.006 0.000 0.987 80 R CA -1.002 55.143 56.100 0.075 0.000 0.908 80 R CB 2.941 33.258 30.300 0.028 0.000 1.213 80 R HN 0.550 nan 8.270 nan 0.000 0.468 81 I N 2.092 122.466 120.570 -0.326 0.000 2.498 81 I HA 0.402 4.572 4.170 0.000 0.000 0.290 81 I C -1.175 174.674 176.117 -0.446 0.000 1.032 81 I CA -0.782 60.364 61.300 -0.258 0.000 1.073 81 I CB 1.670 39.431 38.000 -0.399 0.000 1.251 81 I HN 0.465 nan 8.210 nan 0.000 0.426 82 Y N 3.531 123.752 120.300 -0.131 0.000 2.562 82 Y HA 0.800 5.350 4.550 0.000 0.000 0.343 82 Y C 0.199 176.015 175.900 -0.141 0.000 1.025 82 Y CA -0.761 57.243 58.100 -0.161 0.000 1.082 82 Y CB 2.191 40.572 38.460 -0.131 0.000 1.264 82 Y HN 0.579 nan 8.280 nan 0.000 0.478 83 A N 1.638 124.391 122.820 -0.113 0.000 2.454 83 A HA 0.506 4.826 4.320 0.000 0.000 0.302 83 A C -0.797 176.772 177.584 -0.024 0.000 1.079 83 A CA -1.049 50.952 52.037 -0.061 0.000 0.731 83 A CB 0.905 19.897 19.000 -0.013 0.000 1.299 83 A HN 0.910 nan 8.150 nan 0.000 0.413 84 N N 0.301 119.056 118.700 0.092 0.000 2.285 84 N HA 0.054 4.794 4.740 0.000 0.000 0.262 84 N C 0.254 175.912 175.510 0.247 0.000 1.299 84 N CA -0.129 53.009 53.050 0.146 0.000 0.930 84 N CB 0.378 38.917 38.487 0.087 0.000 1.157 84 N HN 0.653 nan 8.380 nan 0.000 0.532 85 N N -0.759 118.047 118.700 0.177 0.000 2.250 85 N HA -0.115 4.625 4.740 0.000 0.000 0.181 85 N C 1.053 176.619 175.510 0.093 0.000 1.017 85 N CA 1.063 54.191 53.050 0.130 0.000 0.866 85 N CB 0.052 38.566 38.487 0.045 0.000 0.985 85 N HN 0.587 nan 8.380 nan 0.000 0.429 86 S N 0.308 116.056 115.700 0.080 0.000 2.701 86 S HA 0.072 4.542 4.470 0.000 0.000 0.220 86 S C 0.158 174.808 174.600 0.082 0.000 0.954 86 S CA -0.309 57.928 58.200 0.060 0.000 0.936 86 S CB -0.295 62.935 63.200 0.050 0.000 0.777 86 S HN 0.166 nan 8.310 nan 0.000 0.518 87 N N 1.781 120.558 118.700 0.128 0.000 2.702 87 N HA -0.149 4.591 4.740 0.000 0.000 0.255 87 N C 0.646 176.270 175.510 0.191 0.000 0.983 87 N CA 1.436 54.608 53.050 0.202 0.000 0.768 87 N CB -1.706 36.872 38.487 0.152 0.000 0.918 87 N HN 0.900 nan 8.380 nan 0.000 0.540 88 T N -5.286 109.344 114.554 0.126 0.000 2.971 88 T HA 0.308 4.658 4.350 0.000 0.000 0.252 88 T C 0.537 175.276 174.700 0.064 0.000 1.022 88 T CA 0.036 62.191 62.100 0.091 0.000 0.980 88 T CB 0.829 69.740 68.868 0.072 0.000 1.044 88 T HN -0.034 nan 8.240 nan 0.000 0.501 89 V N 2.514 122.467 119.914 0.064 0.000 2.525 89 V HA 0.514 4.634 4.120 0.000 0.000 0.299 89 V C -0.708 175.410 176.094 0.041 0.000 1.034 89 V CA -1.017 61.299 62.300 0.025 0.000 0.863 89 V CB 1.984 33.809 31.823 0.005 0.000 0.999 89 V HN 0.379 nan 8.190 nan 0.000 0.423 90 L N 4.677 125.914 121.223 0.023 0.000 2.331 90 L HA 0.742 5.082 4.340 0.000 0.000 0.275 90 L C -0.734 176.144 176.870 0.014 0.000 1.022 90 L CA -0.969 53.897 54.840 0.044 0.000 0.812 90 L CB 2.154 44.252 42.059 0.065 0.000 1.257 90 L HN 0.333 nan 8.230 nan 0.000 0.435 91 V N 1.624 121.565 119.914 0.046 0.000 2.444 91 V HA 0.619 4.739 4.120 0.000 0.000 0.294 91 V C 0.046 176.177 176.094 0.061 0.000 1.022 91 V CA -0.545 61.760 62.300 0.009 0.000 0.850 91 V CB 1.601 33.392 31.823 -0.052 0.000 0.992 91 V HN 0.863 nan 8.190 nan 0.000 0.426 92 A N 7.304 130.117 122.820 -0.012 0.000 2.304 92 A HA 1.008 5.328 4.320 0.000 0.000 0.323 92 A C -0.420 177.063 177.584 -0.168 0.000 1.195 92 A CA -0.535 51.510 52.037 0.014 0.000 0.826 92 A CB 1.078 20.141 19.000 0.105 0.000 1.184 92 A HN 1.050 nan 8.150 nan 0.000 0.496 93 M N 1.032 120.516 119.600 -0.194 0.000 2.622 93 M HA 0.738 5.218 4.480 0.000 0.000 0.276 93 M C -1.193 174.773 176.300 -0.556 0.000 1.265 93 M CA -0.642 54.433 55.300 -0.375 0.000 0.850 93 M CB 1.966 34.435 32.600 -0.217 0.000 1.720 93 M HN 0.690 nan 8.290 nan 0.000 0.465 94 C N 1.403 120.422 119.300 -0.467 0.000 2.516 94 C HA 0.454 4.914 4.460 0.000 0.000 0.338 94 C C 0.272 175.154 174.990 -0.180 0.000 1.132 94 C CA -0.095 58.645 59.018 -0.462 0.000 1.310 94 C CB 1.626 28.992 27.740 -0.623 0.000 1.898 94 C HN 1.102 nan 8.230 nan 0.000 0.452 95 E N 2.896 123.023 120.200 -0.122 0.000 2.465 95 E HA 0.143 4.493 4.350 0.000 0.000 0.191 95 E C 0.471 177.009 176.600 -0.104 0.000 1.053 95 E CA 0.273 56.623 56.400 -0.084 0.000 0.869 95 E CB 0.637 30.309 29.700 -0.047 0.000 0.977 95 E HN 0.690 nan 8.360 nan 0.000 0.483 96 V N -1.927 117.900 119.914 -0.144 0.000 2.962 96 V HA 0.624 4.744 4.120 0.000 0.000 0.313 96 V C -2.947 173.030 176.094 -0.195 0.000 1.099 96 V CA -2.776 59.366 62.300 -0.263 0.000 0.971 96 V CB 2.455 34.030 31.823 -0.415 0.000 1.028 96 V HN -0.182 nan 8.190 nan 0.000 0.430 97 P HA 0.593 nan 4.420 nan 0.000 0.290 97 P C -0.892 176.400 177.300 -0.013 0.000 1.275 97 P CA -0.536 62.529 63.100 -0.058 0.000 0.841 97 P CB 1.826 33.533 31.700 0.011 0.000 1.042 98 I N 1.400 121.984 120.570 0.022 0.000 2.353 98 I HA 0.178 4.348 4.170 0.000 0.000 0.293 98 I C 1.214 177.380 176.117 0.082 0.000 0.992 98 I CA -0.525 60.814 61.300 0.065 0.000 1.268 98 I CB 1.290 39.311 38.000 0.034 0.000 1.387 98 I HN 0.341 nan 8.210 nan 0.000 0.478 99 S N 3.123 118.906 115.700 0.139 0.000 2.576 99 S HA 0.051 4.521 4.470 0.000 0.000 0.276 99 S C 1.280 175.884 174.600 0.007 0.000 1.339 99 S CA -0.168 58.084 58.200 0.086 0.000 1.039 99 S CB 1.383 64.645 63.200 0.104 0.000 0.902 99 S HN 0.801 nan 8.310 nan 0.000 0.516 100 S N 2.433 118.115 115.700 -0.031 0.000 2.440 100 S HA -0.109 4.361 4.470 0.000 0.000 0.238 100 S C 1.798 176.320 174.600 -0.131 0.000 1.010 100 S CA 0.649 58.816 58.200 -0.056 0.000 0.972 100 S CB -1.038 62.139 63.200 -0.038 0.000 0.774 100 S HN 1.213 nan 8.310 nan 0.000 0.501 101 A N 0.567 123.225 122.820 -0.270 0.000 2.248 101 A HA 0.052 4.372 4.320 0.000 0.000 0.210 101 A C 1.316 178.529 177.584 -0.619 0.000 1.174 101 A CA 1.144 52.901 52.037 -0.466 0.000 0.750 101 A CB -0.645 17.976 19.000 -0.632 0.000 0.780 101 A HN 0.849 nan 8.150 nan 0.000 0.478 102 H N -2.462 116.552 119.070 -0.093 0.000 3.230 102 H HA 0.330 4.886 4.556 0.000 0.000 0.259 102 H C 1.334 176.638 175.328 -0.041 0.000 1.195 102 H CA -0.416 55.551 56.048 -0.135 0.000 1.112 102 H CB 0.300 29.932 29.762 -0.217 0.000 1.638 102 H HN 0.342 nan 8.280 nan 0.000 0.624 103 I N 0.404 121.007 120.570 0.054 0.000 2.151 103 I HA -0.396 3.774 4.170 0.000 0.000 0.243 103 I C 2.156 178.304 176.117 0.053 0.000 1.080 103 I CA 1.833 63.149 61.300 0.026 0.000 1.339 103 I CB -0.270 37.733 38.000 0.005 0.000 1.039 103 I HN 0.346 nan 8.210 nan 0.000 0.409 104 Y N 1.687 121.978 120.300 -0.015 0.000 2.097 104 Y HA -0.385 4.165 4.550 0.000 0.000 0.282 104 Y C 2.693 178.601 175.900 0.013 0.000 1.152 104 Y CA 2.462 60.560 58.100 -0.003 0.000 1.136 104 Y CB -0.273 38.184 38.460 -0.006 0.000 0.975 104 Y HN 0.295 nan 8.280 nan 0.000 0.498 105 E N -0.078 120.256 120.200 0.223 0.000 2.051 105 E HA -0.195 4.155 4.350 0.000 0.000 0.192 105 E C 1.920 178.549 176.600 0.049 0.000 0.991 105 E CA 1.983 58.476 56.400 0.156 0.000 0.799 105 E CB -0.469 29.353 29.700 0.203 0.000 0.748 105 E HN 0.427 nan 8.360 nan 0.000 0.449 106 I N 1.205 121.802 120.570 0.044 0.000 2.252 106 I HA -0.185 3.985 4.170 0.000 0.000 0.245 106 I C 2.368 178.457 176.117 -0.046 0.000 1.102 106 I CA 1.203 62.501 61.300 -0.003 0.000 1.385 106 I CB -1.325 36.689 38.000 0.024 0.000 1.064 106 I HN 0.176 nan 8.210 nan 0.000 0.414 107 S N 1.032 116.686 115.700 -0.076 0.000 2.383 107 S HA -0.230 4.240 4.470 0.000 0.000 0.229 107 S C 1.803 176.341 174.600 -0.104 0.000 1.030 107 S CA 1.952 60.096 58.200 -0.093 0.000 1.002 107 S CB -0.443 62.674 63.200 -0.138 0.000 0.829 107 S HN 0.503 nan 8.310 nan 0.000 0.467 108 N N 0.723 119.325 118.700 -0.165 0.000 2.207 108 N HA -0.069 4.671 4.740 0.000 0.000 0.182 108 N C 1.618 177.094 175.510 -0.057 0.000 1.020 108 N CA 1.788 54.742 53.050 -0.161 0.000 0.858 108 N CB -0.429 37.920 38.487 -0.230 0.000 0.991 108 N HN 0.237 nan 8.380 nan 0.000 0.427 109 T N 0.964 115.495 114.554 -0.038 0.000 2.635 109 T HA -0.175 4.175 4.350 0.000 0.000 0.267 109 T C 1.764 176.468 174.700 0.006 0.000 1.040 109 T CA 1.335 63.423 62.100 -0.020 0.000 1.156 109 T CB -0.530 68.302 68.868 -0.060 0.000 0.863 109 T HN 0.174 nan 8.240 nan 0.000 0.430 110 L N 0.534 121.749 121.223 -0.013 0.000 2.017 110 L HA 0.022 4.362 4.340 0.000 0.000 0.208 110 L C 2.231 179.178 176.870 0.128 0.000 1.073 110 L CA 1.739 56.609 54.840 0.050 0.000 0.745 110 L CB -0.617 41.498 42.059 0.094 0.000 0.894 110 L HN 0.154 nan 8.230 nan 0.000 0.432 111 M N -0.994 118.647 119.600 0.068 0.000 2.394 111 M HA -0.136 4.344 4.480 0.000 0.000 0.264 111 M C 1.992 178.323 176.300 0.051 0.000 1.073 111 M CA 1.130 56.465 55.300 0.058 0.000 1.111 111 M CB -1.508 31.097 32.600 0.009 0.000 1.401 111 M HN 0.378 nan 8.290 nan 0.000 0.448 112 N N -0.544 118.188 118.700 0.054 0.000 2.084 112 N HA -0.224 4.516 4.740 0.000 0.000 0.190 112 N C 1.387 176.937 175.510 0.068 0.000 1.030 112 N CA 1.674 54.754 53.050 0.049 0.000 0.849 112 N CB -0.231 38.287 38.487 0.051 0.000 1.012 112 N HN 0.385 nan 8.380 nan 0.000 0.423 113 W N 1.301 122.569 121.300 -0.054 0.000 2.338 113 W HA -0.020 4.640 4.660 0.000 0.000 0.304 113 W C 1.698 178.170 176.519 -0.079 0.000 1.212 113 W CA 1.168 58.475 57.345 -0.063 0.000 1.264 113 W CB -0.263 29.154 29.460 -0.073 0.000 1.142 113 W HN 0.041 nan 8.180 nan 0.000 0.512 114 I N -0.054 120.602 120.570 0.142 0.000 2.439 114 I HA -0.231 3.939 4.170 0.000 0.000 0.251 114 I C 2.143 178.174 176.117 -0.144 0.000 1.139 114 I CA 1.496 62.800 61.300 0.007 0.000 1.438 114 I CB -0.477 37.608 38.000 0.141 0.000 1.085 114 I HN -0.079 nan 8.210 nan 0.000 0.427 115 D N 0.599 120.944 120.400 -0.092 0.000 2.103 115 D HA -0.204 4.436 4.640 0.000 0.000 0.199 115 D C 2.119 178.331 176.300 -0.148 0.000 0.978 115 D CA 1.348 55.292 54.000 -0.093 0.000 0.829 115 D CB 0.101 40.871 40.800 -0.049 0.000 0.981 115 D HN 0.120 nan 8.370 nan 0.000 0.464 116 Q N -0.420 119.262 119.800 -0.196 0.000 2.364 116 Q HA 0.008 4.348 4.340 0.000 0.000 0.207 116 Q C 1.903 177.727 176.000 -0.294 0.000 0.970 116 Q CA 0.246 55.920 55.803 -0.215 0.000 0.888 116 Q CB 0.079 28.687 28.738 -0.218 0.000 0.951 116 Q HN 0.135 nan 8.270 nan 0.000 0.469 117 V N -1.258 118.379 119.914 -0.461 0.000 3.129 117 V HA 0.059 4.179 4.120 0.000 0.000 0.259 117 V C 1.146 177.082 176.094 -0.263 0.000 1.116 117 V CA 1.107 63.093 62.300 -0.523 0.000 1.127 117 V CB -0.235 30.974 31.823 -1.024 0.000 0.742 117 V HN 0.544 nan 8.190 nan 0.000 0.474 118 G N 0.426 109.114 108.800 -0.187 0.000 2.171 118 G HA2 -0.143 3.817 3.960 0.000 0.000 0.238 118 G HA3 -0.143 3.817 3.960 0.000 0.000 0.238 118 G C 0.226 175.079 174.900 -0.078 0.000 1.039 118 G CA 0.147 45.190 45.100 -0.095 0.000 0.759 118 G HN 1.021 nan 8.290 nan 0.000 0.501 119 A N 0.003 122.758 122.820 -0.107 0.000 2.531 119 A HA 0.629 4.949 4.320 0.000 0.000 0.236 119 A C 1.685 179.253 177.584 -0.027 0.000 1.062 119 A CA 1.281 53.276 52.037 -0.069 0.000 0.760 119 A CB 0.308 19.269 19.000 -0.066 0.000 0.995 119 A HN 1.773 nan 8.150 nan 0.000 0.501 120 S N 0.971 116.668 115.700 -0.004 0.000 2.441 120 S HA 0.174 4.644 4.470 0.000 0.000 0.224 120 S C 0.407 175.027 174.600 0.033 0.000 1.043 120 S CA 0.561 58.773 58.200 0.021 0.000 0.948 120 S CB 0.022 63.248 63.200 0.043 0.000 0.810 120 S HN 0.765 nan 8.310 nan 0.000 0.504 121 E N 0.583 120.797 120.200 0.023 0.000 2.343 121 E HA 0.451 4.801 4.350 0.000 0.000 0.278 121 E C -1.610 174.977 176.600 -0.022 0.000 0.910 121 E CA -0.727 55.691 56.400 0.029 0.000 0.757 121 E CB 1.953 31.712 29.700 0.098 0.000 1.218 121 E HN 0.145 nan 8.360 nan 0.000 0.435 122 I N 2.089 122.652 120.570 -0.012 0.000 2.378 122 I HA 0.353 4.523 4.170 0.000 0.000 0.291 122 I C -0.212 175.868 176.117 -0.061 0.000 0.992 122 I CA -0.982 60.301 61.300 -0.029 0.000 1.154 122 I CB 1.190 39.198 38.000 0.014 0.000 1.315 122 I HN 0.230 nan 8.210 nan 0.000 0.448 123 V N 7.226 127.068 119.914 -0.120 0.000 2.378 123 V HA 0.438 4.558 4.120 0.000 0.000 0.288 123 V C 0.132 176.152 176.094 -0.123 0.000 1.016 123 V CA -0.530 61.665 62.300 -0.175 0.000 0.840 123 V CB 1.817 33.478 31.823 -0.270 0.000 0.994 123 V HN 0.454 nan 8.190 nan 0.000 0.431 124 I N 5.971 126.492 120.570 -0.081 0.000 2.312 124 I HA 0.384 4.554 4.170 0.000 0.000 0.291 124 I C 0.113 176.228 176.117 -0.003 0.000 1.031 124 I CA 0.053 61.340 61.300 -0.023 0.000 1.293 124 I CB 1.047 39.094 38.000 0.079 0.000 1.403 124 I HN 0.483 nan 8.210 nan 0.000 0.484 125 M N 7.511 127.103 119.600 -0.012 0.000 2.080 125 M HA 0.411 4.891 4.480 0.000 0.000 0.350 125 M C -0.229 176.100 176.300 0.048 0.000 1.173 125 M CA -0.178 55.159 55.300 0.061 0.000 1.052 125 M CB 0.748 33.375 32.600 0.046 0.000 1.577 125 M HN 0.540 nan 8.290 nan 0.000 0.455 126 E N 1.725 121.981 120.200 0.093 0.000 2.433 126 E HA 0.841 5.191 4.350 0.000 0.000 0.273 126 E C -0.923 175.727 176.600 0.082 0.000 0.950 126 E CA -1.396 55.054 56.400 0.083 0.000 0.796 126 E CB 2.127 31.890 29.700 0.104 0.000 1.330 126 E HN 0.678 nan 8.360 nan 0.000 0.455 127 G N 0.425 109.265 108.800 0.067 0.000 2.544 127 G HA2 0.416 4.376 3.960 0.000 0.000 0.313 127 G HA3 0.416 4.376 3.960 0.000 0.000 0.313 127 G C -0.429 174.514 174.900 0.071 0.000 1.316 127 G CA -0.678 44.460 45.100 0.064 0.000 0.944 127 G HN 0.502 nan 8.290 nan 0.000 0.489 128 S N 3.345 119.098 115.700 0.088 0.000 2.565 128 S HA 0.629 5.099 4.470 0.000 0.000 0.274 128 S C -2.283 172.355 174.600 0.064 0.000 1.309 128 S CA -1.053 57.195 58.200 0.079 0.000 1.043 128 S CB 1.902 65.159 63.200 0.096 0.000 0.939 128 S HN 0.357 nan 8.310 nan 0.000 0.504 129 P HA 0.736 nan 4.420 nan 0.000 0.289 129 P C -0.446 176.876 177.300 0.038 0.000 1.299 129 P CA -0.310 62.814 63.100 0.039 0.000 0.766 129 P CB 0.465 32.184 31.700 0.033 0.000 1.226 130 A N -0.192 122.645 122.820 0.029 0.000 2.415 130 A HA 0.239 4.559 4.320 0.000 0.000 0.300 130 A C -1.217 176.378 177.584 0.019 0.000 0.932 130 A CA -0.519 51.533 52.037 0.026 0.000 0.550 130 A CB -0.654 18.365 19.000 0.032 0.000 1.480 130 A HN 0.675 nan 8.150 nan 0.000 0.524 131 N N 0.238 118.947 118.700 0.015 0.000 2.517 131 N HA 0.270 5.010 4.740 0.000 0.000 0.285 131 N C 1.067 176.583 175.510 0.010 0.000 1.528 131 N CA 0.284 53.340 53.050 0.010 0.000 0.892 131 N CB 1.078 39.570 38.487 0.008 0.000 1.356 131 N HN 1.110 nan 8.380 nan 0.000 0.495 132 G N 2.000 110.809 108.800 0.014 0.000 2.838 132 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 132 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 132 G C 0.356 175.261 174.900 0.008 0.000 1.327 132 G CA 0.926 46.034 45.100 0.015 0.000 0.802 132 G HN 0.314 nan 8.290 nan 0.000 0.658 133 I N 2.952 123.524 120.570 0.004 0.000 2.388 133 I HA 0.323 4.493 4.170 0.000 0.000 0.281 133 I C -2.002 174.113 176.117 -0.002 0.000 1.046 133 I CA -1.982 59.320 61.300 0.003 0.000 1.187 133 I CB 1.455 39.453 38.000 -0.003 0.000 1.351 133 I HN 0.036 nan 8.210 nan 0.000 0.472 134 P HA -0.009 nan 4.420 nan 0.000 0.267 134 P C 0.772 178.061 177.300 -0.018 0.000 1.201 134 P CA -0.036 63.062 63.100 -0.003 0.000 0.775 134 P CB 1.167 32.872 31.700 0.007 0.000 0.854 135 E N 1.315 121.501 120.200 -0.023 0.000 2.076 135 E HA -0.129 4.221 4.350 0.000 0.000 0.190 135 E C 0.101 176.672 176.600 -0.049 0.000 0.979 135 E CA 0.402 56.780 56.400 -0.036 0.000 0.807 135 E CB -0.012 29.668 29.700 -0.032 0.000 0.761 135 E HN 0.493 nan 8.360 nan 0.000 0.454 136 E N 1.979 122.155 120.200 -0.040 0.000 3.299 136 E HA -0.117 4.233 4.350 0.000 0.000 0.294 136 E C -0.204 176.363 176.600 -0.055 0.000 1.160 136 E CA -0.066 56.305 56.400 -0.049 0.000 1.241 136 E CB -0.487 29.199 29.700 -0.025 0.000 1.046 136 E HN 0.103 nan 8.360 nan 0.000 0.460 137 R N 2.903 123.358 120.500 -0.076 0.000 2.308 137 R HA 0.135 4.475 4.340 0.000 0.000 0.325 137 R C -2.272 173.923 176.300 -0.175 0.000 1.161 137 R CA -1.681 54.361 56.100 -0.097 0.000 1.022 137 R CB 0.458 30.710 30.300 -0.080 0.000 1.091 137 R HN 0.154 nan 8.270 nan 0.000 0.497 138 P HA 0.213 nan 4.420 nan 0.000 0.284 138 P C -0.861 176.094 177.300 -0.574 0.000 1.292 138 P CA -0.529 62.319 63.100 -0.420 0.000 0.800 138 P CB 1.021 32.409 31.700 -0.520 0.000 1.188 139 V N 0.126 119.682 119.914 -0.596 0.000 2.555 139 V HA 0.425 4.546 4.120 0.000 0.000 0.302 139 V C -0.487 175.281 176.094 -0.543 0.000 1.038 139 V CA -0.261 61.733 62.300 -0.509 0.000 0.887 139 V CB 0.860 32.433 31.823 -0.416 0.000 0.991 139 V HN 0.317 nan 8.190 nan 0.000 0.434 140 F N 2.160 122.131 119.950 0.035 0.000 2.508 140 F HA 0.800 5.327 4.527 0.000 0.000 0.325 140 F C 0.471 176.399 175.800 0.214 0.000 1.090 140 F CA -0.924 57.136 58.000 0.101 0.000 0.945 140 F CB 1.840 40.892 39.000 0.085 0.000 1.156 140 F HN 0.532 nan 8.300 nan 0.000 0.463 141 A N 2.077 125.177 122.820 0.467 0.000 2.305 141 A HA 0.709 5.029 4.320 0.000 0.000 0.322 141 A C -0.960 176.811 177.584 0.312 0.000 1.187 141 A CA -0.715 51.605 52.037 0.471 0.000 0.825 141 A CB 1.190 20.558 19.000 0.613 0.000 1.164 141 A HN 0.830 nan 8.150 nan 0.000 0.498 142 V N 1.179 121.234 119.914 0.234 0.000 2.459 142 V HA 0.932 5.052 4.120 0.000 0.000 0.295 142 V C -0.162 176.008 176.094 0.127 0.000 1.029 142 V CA 0.444 62.834 62.300 0.150 0.000 0.874 142 V CB 0.788 32.675 31.823 0.107 0.000 0.985 142 V HN 2.289 nan 8.190 nan 0.000 0.438 143 A N 3.906 126.784 122.820 0.097 0.000 0.000 143 A HA 0.587 4.907 4.320 0.000 0.000 0.000 143 A C -0.768 176.831 177.584 0.025 0.000 0.000 143 A CA -0.725 51.354 52.037 0.070 0.000 0.000 143 A CB 0.751 19.816 19.000 0.107 0.000 0.000 143 A HN 0.904 nan 8.150 nan 0.000 0.000 144 E N 0.658 120.857 120.200 -0.003 0.000 2.369 144 E HA 0.183 4.533 4.350 0.000 0.000 0.255 144 E C 0.800 177.374 176.600 -0.044 0.000 1.172 144 E CA -0.612 55.779 56.400 -0.016 0.000 0.932 144 E CB 0.695 30.385 29.700 -0.016 0.000 1.040 144 E HN 0.581 nan 8.360 nan 0.000 0.454 145 K N 1.596 121.975 120.400 -0.034 0.000 2.001 145 K HA -0.151 4.170 4.320 0.000 0.000 0.214 145 K C -0.992 175.567 176.600 -0.070 0.000 1.050 145 K CA 1.957 58.221 56.287 -0.040 0.000 0.934 145 K CB -1.219 31.266 32.500 -0.024 0.000 0.718 145 K HN 0.292 nan 8.250 nan 0.000 0.443 146 P HA -0.188 nan 4.420 nan 0.000 0.214 146 P C 1.187 178.384 177.300 -0.172 0.000 1.169 146 P CA 1.508 64.550 63.100 -0.095 0.000 0.908 146 P CB -0.057 31.597 31.700 -0.076 0.000 0.791 147 K N -0.499 119.759 120.400 -0.237 0.000 2.074 147 K HA -0.114 4.206 4.320 0.000 0.000 0.209 147 K C 2.185 178.387 176.600 -0.663 0.000 1.048 147 K CA 1.183 57.170 56.287 -0.501 0.000 0.926 147 K CB -1.225 31.005 32.500 -0.451 0.000 0.713 147 K HN 0.237 nan 8.250 nan 0.000 0.444 148 L N 1.093 122.126 121.223 -0.317 0.000 2.012 148 L HA -0.259 4.081 4.340 0.000 0.000 0.210 148 L C 2.014 178.815 176.870 -0.115 0.000 1.073 148 L CA 1.382 56.131 54.840 -0.152 0.000 0.748 148 L CB -0.607 41.437 42.059 -0.024 0.000 0.891 148 L HN 0.199 nan 8.230 nan 0.000 0.431 149 D N 0.376 120.710 120.400 -0.110 0.000 2.177 149 D HA -0.237 4.403 4.640 0.000 0.000 0.189 149 D C 2.061 178.325 176.300 -0.059 0.000 1.002 149 D CA 1.470 55.432 54.000 -0.063 0.000 0.845 149 D CB -0.258 40.505 40.800 -0.061 0.000 0.960 149 D HN 0.282 nan 8.370 nan 0.000 0.447 150 K N -0.081 120.238 120.400 -0.134 0.000 2.015 150 K HA -0.191 4.129 4.320 0.000 0.000 0.220 150 K C 2.210 178.868 176.600 0.096 0.000 1.055 150 K CA 1.440 57.683 56.287 -0.074 0.000 0.951 150 K CB -0.485 31.908 32.500 -0.177 0.000 0.725 150 K HN 0.141 nan 8.250 nan 0.000 0.449 151 F N 1.381 121.357 119.950 0.044 0.000 2.333 151 F HA -0.087 4.440 4.527 0.000 0.000 0.300 151 F C 2.290 178.121 175.800 0.050 0.000 1.083 151 F CA 0.737 58.776 58.000 0.064 0.000 1.395 151 F CB -0.771 38.312 39.000 0.138 0.000 1.056 151 F HN 0.059 nan 8.300 nan 0.000 0.529 152 K N 0.975 121.495 120.400 0.200 0.000 1.980 152 K HA -0.118 4.202 4.320 0.000 0.000 0.208 152 K C 2.092 178.748 176.600 0.092 0.000 1.043 152 K CA 1.198 57.563 56.287 0.129 0.000 0.938 152 K CB -0.101 32.451 32.500 0.087 0.000 0.724 152 K HN -0.050 nan 8.250 nan 0.000 0.438 153 K N -0.025 120.416 120.400 0.069 0.000 2.107 153 K HA -0.202 4.118 4.320 0.000 0.000 0.211 153 K C 1.718 178.353 176.600 0.058 0.000 1.049 153 K CA 1.556 57.873 56.287 0.050 0.000 0.927 153 K CB -0.288 32.233 32.500 0.035 0.000 0.714 153 K HN 0.268 nan 8.250 nan 0.000 0.452 154 A N 0.118 122.993 122.820 0.093 0.000 2.258 154 A HA 0.166 4.486 4.320 0.000 0.000 0.206 154 A C 1.373 178.982 177.584 0.042 0.000 1.222 154 A CA 0.978 53.062 52.037 0.080 0.000 0.822 154 A CB -0.610 18.471 19.000 0.136 0.000 0.804 154 A HN 0.512 nan 8.150 nan 0.000 0.483 155 G N -1.139 107.686 108.800 0.042 0.000 2.225 155 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 155 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 155 G C 0.153 175.055 174.900 0.004 0.000 0.988 155 G CA 0.333 45.439 45.100 0.010 0.000 0.625 155 G HN 0.579 nan 8.290 nan 0.000 0.527 156 I N 1.380 121.977 120.570 0.045 0.000 2.460 156 I HA 0.585 4.755 4.170 0.000 0.000 0.298 156 I C 0.363 176.592 176.117 0.186 0.000 0.989 156 I CA -0.836 60.500 61.300 0.060 0.000 1.173 156 I CB 1.665 39.681 38.000 0.027 0.000 1.338 156 I HN 0.462 nan 8.210 nan 0.000 0.456 157 Q N 4.957 124.903 119.800 0.243 0.000 2.544 157 Q HA 0.586 4.926 4.340 0.000 0.000 0.291 157 Q C -2.919 173.291 176.000 0.351 0.000 1.068 157 Q CA -2.359 53.612 55.803 0.280 0.000 0.785 157 Q CB 1.625 30.501 28.738 0.230 0.000 1.481 157 Q HN 0.209 nan 8.270 nan 0.000 0.430 158 P HA -0.051 nan 4.420 nan 0.000 0.258 158 P C -0.585 176.738 177.300 0.037 0.000 1.172 158 P CA 0.747 63.930 63.100 0.137 0.000 0.762 158 P CB 0.152 31.891 31.700 0.065 0.000 0.764 159 A N 3.742 126.603 122.820 0.068 0.000 2.613 159 A HA -0.070 4.250 4.320 0.000 0.000 0.230 159 A C 0.745 178.223 177.584 -0.177 0.000 1.051 159 A CA 0.508 52.484 52.037 -0.102 0.000 0.754 159 A CB -0.142 18.883 19.000 0.041 0.000 0.979 159 A HN 0.508 nan 8.150 nan 0.000 0.510 160 D N 1.283 121.513 120.400 -0.284 0.000 2.557 160 D HA 0.426 5.066 4.640 0.000 0.000 0.236 160 D C -0.906 175.327 176.300 -0.110 0.000 1.154 160 D CA 0.298 54.181 54.000 -0.194 0.000 0.985 160 D CB -0.044 40.611 40.800 -0.242 0.000 1.010 160 D HN 0.317 nan 8.370 nan 0.000 0.516 161 S N 0.269 115.931 115.700 -0.063 0.000 2.546 161 S HA 0.544 5.014 4.470 0.000 0.000 0.272 161 S C 0.634 175.225 174.600 -0.015 0.000 1.140 161 S CA -0.589 57.593 58.200 -0.030 0.000 0.920 161 S CB 2.063 65.257 63.200 -0.011 0.000 1.083 161 S HN 0.317 nan 8.310 nan 0.000 0.476 162 A N 2.282 125.096 122.820 -0.009 0.000 1.911 162 A HA 0.470 4.790 4.320 0.000 0.000 0.212 162 A C 0.672 178.259 177.584 0.005 0.000 1.189 162 A CA 0.584 52.619 52.037 -0.003 0.000 0.639 162 A CB -0.358 18.640 19.000 -0.004 0.000 0.839 162 A HN 0.849 nan 8.150 nan 0.000 0.449 163 I N -3.037 117.538 120.570 0.008 0.000 2.785 163 I HA 0.622 4.792 4.170 0.000 0.000 0.302 163 I C -1.434 174.695 176.117 0.021 0.000 1.069 163 I CA -1.233 60.076 61.300 0.015 0.000 1.045 163 I CB 1.990 39.998 38.000 0.014 0.000 1.236 163 I HN -0.142 nan 8.210 nan 0.000 0.429 164 I N 3.844 124.431 120.570 0.028 0.000 2.339 164 I HA 0.697 4.867 4.170 0.000 0.000 0.290 164 I C 0.582 176.720 176.117 0.034 0.000 0.994 164 I CA -0.363 60.959 61.300 0.036 0.000 1.191 164 I CB 0.846 38.874 38.000 0.045 0.000 1.343 164 I HN 0.930 nan 8.210 nan 0.000 0.458 165 A N 4.051 126.892 122.820 0.034 0.000 2.637 165 A HA 0.989 5.309 4.320 0.000 0.000 0.258 165 A C 0.516 178.118 177.584 0.030 0.000 1.250 165 A CA -0.096 51.958 52.037 0.028 0.000 0.931 165 A CB 0.402 19.416 19.000 0.022 0.000 1.488 165 A HN 1.238 nan 8.150 nan 0.000 0.464 166 G N -2.123 106.688 108.800 0.018 0.000 2.698 166 G HA2 -0.107 3.853 3.960 0.000 0.000 0.233 166 G HA3 -0.107 3.853 3.960 0.000 0.000 0.233 166 G C 0.665 175.553 174.900 -0.020 0.000 1.352 166 G CA 0.170 45.275 45.100 0.008 0.000 0.879 166 G HN 0.764 nan 8.290 nan 0.000 0.567 167 M N 0.860 120.413 119.600 -0.078 0.000 2.202 167 M HA -0.079 4.401 4.480 0.000 0.000 0.262 167 M C 2.781 179.050 176.300 -0.051 0.000 1.063 167 M CA 2.568 57.746 55.300 -0.203 0.000 1.097 167 M CB -1.767 30.416 32.600 -0.694 0.000 1.382 167 M HN 0.923 nan 8.290 nan 0.000 0.413 168 G N -0.576 108.264 108.800 0.065 0.000 2.402 168 G HA2 -0.090 3.870 3.960 0.000 0.000 0.216 168 G HA3 -0.090 3.870 3.960 0.000 0.000 0.216 168 G C 1.562 176.501 174.900 0.065 0.000 1.162 168 G CA 0.912 46.080 45.100 0.112 0.000 0.777 168 G HN 0.541 nan 8.290 nan 0.000 0.539 169 G N 0.885 109.712 108.800 0.046 0.000 2.442 169 G HA2 0.028 3.988 3.960 0.000 0.000 0.219 169 G HA3 0.028 3.988 3.960 0.000 0.000 0.219 169 G C 1.726 176.643 174.900 0.027 0.000 1.141 169 G CA 1.439 46.562 45.100 0.037 0.000 0.763 169 G HN 0.581 nan 8.290 nan 0.000 0.554 170 G N 1.170 109.975 108.800 0.009 0.000 2.484 170 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 170 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 170 G C 1.760 176.644 174.900 -0.027 0.000 1.219 170 G CA 0.947 46.036 45.100 -0.019 0.000 0.791 170 G HN 0.384 nan 8.290 nan 0.000 0.550 171 I N 0.221 120.792 120.570 0.002 0.000 2.194 171 I HA -0.158 4.012 4.170 0.000 0.000 0.246 171 I C 2.601 178.735 176.117 0.028 0.000 1.093 171 I CA 0.578 61.897 61.300 0.032 0.000 1.355 171 I CB -0.203 37.861 38.000 0.107 0.000 1.046 171 I HN 0.057 nan 8.210 nan 0.000 0.413 172 L N 0.333 121.578 121.223 0.037 0.000 2.046 172 L HA -0.222 4.118 4.340 0.000 0.000 0.208 172 L C 2.240 179.123 176.870 0.022 0.000 1.077 172 L CA 1.719 56.579 54.840 0.033 0.000 0.747 172 L CB -1.456 40.627 42.059 0.040 0.000 0.896 172 L HN 0.291 nan 8.230 nan 0.000 0.432 173 N N -0.374 118.337 118.700 0.018 0.000 2.069 173 N HA -0.181 4.559 4.740 0.000 0.000 0.191 173 N C 1.726 177.237 175.510 0.003 0.000 1.031 173 N CA 1.125 54.186 53.050 0.018 0.000 0.852 173 N CB -0.124 38.383 38.487 0.033 0.000 1.018 173 N HN 0.360 nan 8.380 nan 0.000 0.423 174 E N 0.560 120.744 120.200 -0.026 0.000 2.058 174 E HA -0.145 4.205 4.350 0.000 0.000 0.194 174 E C 2.268 178.862 176.600 -0.010 0.000 0.997 174 E CA 0.712 57.089 56.400 -0.038 0.000 0.801 174 E CB -0.566 29.093 29.700 -0.068 0.000 0.746 174 E HN 0.363 nan 8.360 nan 0.000 0.450 175 C N 0.826 120.128 119.300 0.003 0.000 2.413 175 C HA -0.137 4.324 4.460 0.000 0.000 0.277 175 C C 2.709 177.704 174.990 0.010 0.000 1.228 175 C CA 0.285 59.309 59.018 0.010 0.000 1.731 175 C CB -1.004 26.747 27.740 0.018 0.000 2.042 175 C HN 0.353 nan 8.230 nan 0.000 0.468 176 L N 0.586 121.817 121.223 0.013 0.000 2.012 176 L HA -0.117 4.223 4.340 0.000 0.000 0.210 176 L C 2.566 179.443 176.870 0.012 0.000 1.073 176 L CA 1.746 56.594 54.840 0.013 0.000 0.748 176 L CB -1.659 40.410 42.059 0.017 0.000 0.891 176 L HN 0.194 nan 8.230 nan 0.000 0.431 177 V N -0.265 119.656 119.914 0.013 0.000 2.427 177 V HA -0.217 3.903 4.120 0.000 0.000 0.248 177 V C 2.336 178.436 176.094 0.009 0.000 1.051 177 V CA 1.360 63.669 62.300 0.014 0.000 1.048 177 V CB -0.485 31.350 31.823 0.021 0.000 0.666 177 V HN 0.444 nan 8.190 nan 0.000 0.456 178 R N 0.034 120.537 120.500 0.004 0.000 2.319 178 R HA 0.096 4.436 4.340 0.000 0.000 0.204 178 R C 0.314 176.615 176.300 0.001 0.000 0.954 178 R CA -0.131 55.969 56.100 0.001 0.000 1.066 178 R CB -0.042 30.256 30.300 -0.004 0.000 0.991 178 R HN 0.261 nan 8.270 nan 0.000 0.486 179 K N 1.002 121.404 120.400 0.004 0.000 3.257 179 K HA -0.185 4.135 4.320 0.000 0.000 0.270 179 K C -0.670 175.933 176.600 0.004 0.000 0.984 179 K CA 0.935 57.225 56.287 0.004 0.000 0.739 179 K CB -1.435 31.067 32.500 0.003 0.000 1.351 179 K HN 0.353 nan 8.250 nan 0.000 0.463 180 I N 0.251 120.824 120.570 0.006 0.000 2.569 180 I HA 0.123 4.293 4.170 0.000 0.000 0.296 180 I C 0.751 176.877 176.117 0.014 0.000 1.028 180 I CA -0.898 60.407 61.300 0.008 0.000 1.082 180 I CB 2.074 40.076 38.000 0.004 0.000 1.264 180 I HN -0.114 nan 8.210 nan 0.000 0.429 181 T N 3.927 118.494 114.554 0.022 0.000 2.817 181 T HA 0.343 4.693 4.350 0.000 0.000 0.295 181 T C 0.237 174.957 174.700 0.034 0.000 0.958 181 T CA -0.126 61.992 62.100 0.031 0.000 1.157 181 T CB 0.376 69.274 68.868 0.050 0.000 0.898 181 T HN 0.825 nan 8.240 nan 0.000 0.536 182 G N 3.552 112.371 108.800 0.031 0.000 2.617 182 G HA2 0.695 4.655 3.960 0.000 0.000 0.306 182 G HA3 0.695 4.655 3.960 0.000 0.000 0.306 182 G C -1.203 173.715 174.900 0.030 0.000 1.360 182 G CA -0.785 44.331 45.100 0.028 0.000 0.983 182 G HN 0.671 nan 8.290 nan 0.000 0.496 183 L N -1.041 120.186 121.223 0.007 0.000 2.630 183 L HA 0.956 5.296 4.340 0.000 0.000 0.258 183 L C -0.981 175.837 176.870 -0.088 0.000 1.072 183 L CA -1.161 53.676 54.840 -0.005 0.000 0.885 183 L CB 1.082 43.177 42.059 0.061 0.000 1.502 183 L HN 0.657 nan 8.230 nan 0.000 0.406 184 S N -0.121 115.530 115.700 -0.083 0.000 2.546 184 S HA 0.859 5.329 4.470 0.000 0.000 0.274 184 S C -1.893 172.714 174.600 0.012 0.000 1.121 184 S CA -0.249 57.915 58.200 -0.060 0.000 0.887 184 S CB 1.347 64.582 63.200 0.058 0.000 1.094 184 S HN 0.411 nan 8.310 nan 0.000 0.474 185 F N 3.378 123.371 119.950 0.073 0.000 2.467 185 F HA 0.671 5.198 4.527 0.000 0.000 0.336 185 F C -0.303 175.533 175.800 0.060 0.000 1.123 185 F CA -1.267 56.762 58.000 0.049 0.000 0.964 185 F CB 1.417 40.412 39.000 -0.009 0.000 1.136 185 F HN 0.399 nan 8.300 nan 0.000 0.447 186 I N 1.571 122.319 120.570 0.296 0.000 2.689 186 I HA 0.651 4.821 4.170 0.000 0.000 0.299 186 I C -0.148 176.058 176.117 0.149 0.000 1.059 186 I CA -0.496 60.933 61.300 0.215 0.000 1.055 186 I CB 2.429 40.577 38.000 0.246 0.000 1.243 186 I HN 0.436 nan 8.210 nan 0.000 0.425 187 T N 4.613 119.224 114.554 0.094 0.000 2.933 187 T HA 0.569 4.919 4.350 0.000 0.000 0.305 187 T C -2.883 171.852 174.700 0.059 0.000 1.092 187 T CA -1.714 60.397 62.100 0.018 0.000 1.008 187 T CB 1.850 70.680 68.868 -0.064 0.000 1.102 187 T HN 0.223 nan 8.240 nan 0.000 0.469 188 P HA 0.383 nan 4.420 nan 0.000 0.271 188 P C -0.934 176.383 177.300 0.030 0.000 1.218 188 P CA -0.036 63.105 63.100 0.069 0.000 0.780 188 P CB 0.658 32.404 31.700 0.077 0.000 0.901 189 T N -0.154 114.418 114.554 0.029 0.000 3.097 189 T HA 0.249 4.599 4.350 0.000 0.000 0.332 189 T C -0.640 174.067 174.700 0.013 0.000 1.269 189 T CA -0.553 61.555 62.100 0.013 0.000 1.076 189 T CB 0.425 69.300 68.868 0.011 0.000 1.209 189 T HN 0.092 nan 8.240 nan 0.000 0.474 190 S N 4.054 119.757 115.700 0.004 0.000 3.829 190 S HA 0.165 4.635 4.470 0.000 0.000 0.250 190 S C 1.959 176.563 174.600 0.006 0.000 1.263 190 S CA -0.206 57.996 58.200 0.004 0.000 0.955 190 S CB -1.254 61.944 63.200 -0.003 0.000 1.611 190 S HN 0.649 nan 8.310 nan 0.000 0.483 191 V N 3.110 123.031 119.914 0.012 0.000 2.352 191 V HA -0.280 3.840 4.120 0.000 0.000 0.263 191 V C 1.944 178.045 176.094 0.011 0.000 1.103 191 V CA 2.318 64.627 62.300 0.014 0.000 1.099 191 V CB -0.573 31.260 31.823 0.017 0.000 0.685 191 V HN 0.608 nan 8.190 nan 0.000 0.455 192 D N -1.342 119.062 120.400 0.008 0.000 2.394 192 D HA 0.232 4.872 4.640 0.000 0.000 0.226 192 D C 0.934 177.235 176.300 0.002 0.000 0.990 192 D CA 0.164 54.168 54.000 0.006 0.000 0.902 192 D CB 0.202 41.006 40.800 0.006 0.000 1.038 192 D HN 0.579 nan 8.370 nan 0.000 0.499 193 I N 1.189 121.759 120.570 -0.001 0.000 2.441 193 I HA 0.280 4.450 4.170 0.000 0.000 0.287 193 I C -2.419 173.693 176.117 -0.009 0.000 1.049 193 I CA -1.740 59.557 61.300 -0.006 0.000 1.381 193 I CB 1.053 39.049 38.000 -0.007 0.000 1.409 193 I HN -0.259 nan 8.210 nan 0.000 0.523 194 P HA -0.007 nan 4.420 nan 0.000 0.266 194 P C -0.836 176.448 177.300 -0.026 0.000 1.186 194 P CA 0.374 63.462 63.100 -0.020 0.000 0.767 194 P CB 0.376 32.062 31.700 -0.023 0.000 0.820 195 D N 2.517 122.898 120.400 -0.033 0.000 3.118 195 D HA 0.145 4.785 4.640 0.000 0.000 0.286 195 D C -1.859 174.410 176.300 -0.052 0.000 1.255 195 D CA -1.517 52.461 54.000 -0.036 0.000 0.748 195 D CB 0.178 40.963 40.800 -0.025 0.000 1.332 195 D HN 0.051 nan 8.370 nan 0.000 0.575 196 P HA 0.024 nan 4.420 nan 0.000 0.228 196 P C 1.505 178.745 177.300 -0.100 0.000 1.151 196 P CA 0.532 63.575 63.100 -0.095 0.000 0.770 196 P CB 0.228 31.864 31.700 -0.106 0.000 0.786 197 G N 0.883 109.636 108.800 -0.078 0.000 2.418 197 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 197 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 197 G C 1.736 176.588 174.900 -0.079 0.000 1.158 197 G CA 0.952 46.006 45.100 -0.077 0.000 0.771 197 G HN 0.354 nan 8.290 nan 0.000 0.545 198 A N 0.296 123.076 122.820 -0.067 0.000 1.873 198 A HA -0.053 4.267 4.320 0.000 0.000 0.218 198 A C 2.643 180.185 177.584 -0.069 0.000 1.193 198 A CA 2.271 54.272 52.037 -0.059 0.000 0.629 198 A CB -0.907 18.070 19.000 -0.039 0.000 0.826 198 A HN 0.310 nan 8.150 nan 0.000 0.447 199 V N -0.308 119.559 119.914 -0.077 0.000 2.255 199 V HA -0.257 3.863 4.120 0.000 0.000 0.247 199 V C 2.504 178.543 176.094 -0.092 0.000 1.051 199 V CA 2.046 64.296 62.300 -0.082 0.000 1.018 199 V CB -0.969 30.785 31.823 -0.116 0.000 0.641 199 V HN 0.589 nan 8.190 nan 0.000 0.445 200 L N 0.202 121.356 121.223 -0.115 0.000 2.013 200 L HA -0.189 4.151 4.340 0.000 0.000 0.212 200 L C 2.559 179.371 176.870 -0.096 0.000 1.073 200 L CA 2.342 57.119 54.840 -0.106 0.000 0.753 200 L CB -0.826 41.168 42.059 -0.108 0.000 0.890 200 L HN 0.287 nan 8.230 nan 0.000 0.432 201 S N -0.457 115.179 115.700 -0.107 0.000 2.359 201 S HA -0.231 4.239 4.470 0.000 0.000 0.223 201 S C 1.899 176.401 174.600 -0.164 0.000 1.039 201 S CA 1.975 60.093 58.200 -0.137 0.000 1.042 201 S CB -0.505 62.608 63.200 -0.145 0.000 0.915 201 S HN 0.420 nan 8.310 nan 0.000 0.439 202 I N 1.569 122.059 120.570 -0.132 0.000 2.163 202 I HA -0.175 3.995 4.170 0.000 0.000 0.243 202 I C 1.962 178.019 176.117 -0.100 0.000 1.085 202 I CA 1.060 62.284 61.300 -0.128 0.000 1.347 202 I CB -0.390 37.589 38.000 -0.035 0.000 1.044 202 I HN 0.266 nan 8.210 nan 0.000 0.408 203 I N 0.202 120.743 120.570 -0.047 0.000 2.226 203 I HA -0.264 3.906 4.170 0.000 0.000 0.245 203 I C 2.450 178.551 176.117 -0.027 0.000 1.100 203 I CA 1.510 62.812 61.300 0.004 0.000 1.374 203 I CB -1.396 36.644 38.000 0.068 0.000 1.057 203 I HN 0.380 nan 8.210 nan 0.000 0.413 204 E N 1.016 121.176 120.200 -0.067 0.000 2.070 204 E HA -0.236 4.114 4.350 0.000 0.000 0.197 204 E C 2.324 178.838 176.600 -0.144 0.000 1.004 204 E CA 1.658 58.005 56.400 -0.090 0.000 0.805 204 E CB -0.169 29.469 29.700 -0.105 0.000 0.744 204 E HN 0.512 nan 8.360 nan 0.000 0.451 205 A N 0.950 123.615 122.820 -0.259 0.000 1.902 205 A HA -0.177 4.143 4.320 0.000 0.000 0.217 205 A C 2.176 179.598 177.584 -0.270 0.000 1.181 205 A CA 1.158 52.929 52.037 -0.443 0.000 0.623 205 A CB -0.570 17.880 19.000 -0.917 0.000 0.818 205 A HN 0.145 nan 8.150 nan 0.000 0.443 206 I N 0.171 120.704 120.570 -0.061 0.000 2.226 206 I HA -0.272 3.898 4.170 0.000 0.000 0.245 206 I C 2.242 178.462 176.117 0.171 0.000 1.100 206 I CA 1.165 62.593 61.300 0.213 0.000 1.374 206 I CB -0.340 37.767 38.000 0.179 0.000 1.057 206 I HN 0.292 nan 8.210 nan 0.000 0.413 207 N N 0.819 119.557 118.700 0.063 0.000 2.084 207 N HA -0.218 4.522 4.740 0.000 0.000 0.190 207 N C 1.801 177.332 175.510 0.036 0.000 1.030 207 N CA 1.272 54.354 53.050 0.053 0.000 0.849 207 N CB -0.305 38.195 38.487 0.021 0.000 1.012 207 N HN 0.255 nan 8.380 nan 0.000 0.423 208 K N 1.102 121.495 120.400 -0.011 0.000 2.001 208 K HA -0.068 4.252 4.320 0.000 0.000 0.214 208 K C 1.805 178.387 176.600 -0.031 0.000 1.050 208 K CA 1.870 58.138 56.287 -0.031 0.000 0.934 208 K CB -0.585 31.870 32.500 -0.076 0.000 0.718 208 K HN 0.108 nan 8.250 nan 0.000 0.443 209 A N -1.039 121.749 122.820 -0.052 0.000 1.929 209 A HA -0.030 4.290 4.320 0.000 0.000 0.216 209 A C 1.470 178.848 177.584 -0.343 0.000 1.176 209 A CA 1.358 53.287 52.037 -0.180 0.000 0.628 209 A CB -0.470 18.392 19.000 -0.230 0.000 0.816 209 A HN 0.513 nan 8.150 nan 0.000 0.444 210 Y N -1.416 118.925 120.300 0.068 0.000 2.500 210 Y HA 0.250 4.800 4.550 0.000 0.000 0.246 210 Y C 0.779 176.706 175.900 0.045 0.000 1.146 210 Y CA -0.108 58.032 58.100 0.066 0.000 1.230 210 Y CB 0.074 38.573 38.460 0.065 0.000 1.214 210 Y HN 0.502 nan 8.280 nan 0.000 0.526 211 N N 1.438 120.218 118.700 0.134 0.000 2.727 211 N HA -0.208 4.532 4.740 0.000 0.000 0.249 211 N C -0.706 174.860 175.510 0.093 0.000 1.048 211 N CA -0.076 53.025 53.050 0.085 0.000 0.714 211 N CB -0.921 37.601 38.487 0.058 0.000 0.959 211 N HN 0.323 nan 8.380 nan 0.000 0.544 212 L N -0.087 121.202 121.223 0.109 0.000 2.490 212 L HA 0.414 4.754 4.340 0.000 0.000 0.245 212 L C 0.500 177.398 176.870 0.047 0.000 1.185 212 L CA -0.186 54.696 54.840 0.069 0.000 0.813 212 L CB 0.406 42.500 42.059 0.058 0.000 1.233 212 L HN 0.051 nan 8.230 nan 0.000 0.489 213 K N 1.116 121.531 120.400 0.025 0.000 2.740 213 K HA 0.489 4.809 4.320 0.000 0.000 0.246 213 K C -1.472 175.128 176.600 0.000 0.000 1.021 213 K CA 0.054 56.351 56.287 0.016 0.000 1.021 213 K CB 1.148 33.657 32.500 0.015 0.000 1.233 213 K HN 0.339 nan 8.250 nan 0.000 0.497 214 I N 3.394 123.967 120.570 0.005 0.000 2.328 214 I HA 0.147 4.317 4.170 0.000 0.000 0.287 214 I C 1.045 177.170 176.117 0.013 0.000 1.012 214 I CA -0.626 60.663 61.300 -0.019 0.000 1.195 214 I CB 1.302 39.296 38.000 -0.010 0.000 1.350 214 I HN 0.405 nan 8.210 nan 0.000 0.464 215 K N 2.757 123.148 120.400 -0.015 0.000 2.081 215 K HA -0.315 4.005 4.320 0.000 0.000 0.222 215 K C 1.484 178.138 176.600 0.090 0.000 1.055 215 K CA 2.526 58.828 56.287 0.025 0.000 0.954 215 K CB -0.480 32.025 32.500 0.008 0.000 0.732 215 K HN 0.929 nan 8.250 nan 0.000 0.458 216 T N -1.005 113.676 114.554 0.211 0.000 4.881 216 T HA -0.211 4.139 4.350 0.000 0.000 0.318 216 T C -0.831 173.933 174.700 0.107 0.000 1.054 216 T CA 1.137 63.364 62.100 0.211 0.000 2.138 216 T CB -2.004 66.925 68.868 0.101 0.000 2.039 216 T HN 0.326 nan 8.240 nan 0.000 0.926 217 D N 1.358 121.825 120.400 0.112 0.000 2.256 217 D HA 0.471 5.111 4.640 0.000 0.000 0.250 217 D C 1.118 177.460 176.300 0.070 0.000 1.093 217 D CA -0.576 53.460 54.000 0.060 0.000 0.882 217 D CB 1.054 41.880 40.800 0.042 0.000 1.185 217 D HN 0.312 nan 8.370 nan 0.000 0.437 218 L N 1.177 122.413 121.223 0.022 0.000 3.762 218 L HA -0.228 4.112 4.340 0.000 0.000 0.460 218 L C 1.058 177.916 176.870 -0.020 0.000 1.255 218 L CA 0.369 55.211 54.840 0.003 0.000 0.783 218 L CB -1.572 40.498 42.059 0.018 0.000 1.600 218 L HN 0.622 nan 8.230 nan 0.000 0.862 219 L N -1.264 119.895 121.223 -0.107 0.000 2.168 219 L HA -0.021 4.319 4.340 0.000 0.000 0.203 219 L C 2.119 178.791 176.870 -0.331 0.000 1.078 219 L CA 1.055 55.668 54.840 -0.379 0.000 0.780 219 L CB 0.193 41.998 42.059 -0.423 0.000 0.939 219 L HN 0.463 nan 8.230 nan 0.000 0.451 220 E N -0.176 119.910 120.200 -0.191 0.000 2.150 220 E HA -0.194 4.156 4.350 0.000 0.000 0.193 220 E C 1.899 178.434 176.600 -0.110 0.000 0.985 220 E CA 1.104 57.418 56.400 -0.145 0.000 0.814 220 E CB 0.129 29.768 29.700 -0.101 0.000 0.752 220 E HN 0.539 nan 8.360 nan 0.000 0.466 221 E N 0.895 121.044 120.200 -0.085 0.000 2.008 221 E HA -0.214 4.136 4.350 0.000 0.000 0.191 221 E C 2.050 178.616 176.600 -0.057 0.000 0.986 221 E CA 0.891 57.258 56.400 -0.055 0.000 0.807 221 E CB -0.614 29.067 29.700 -0.031 0.000 0.766 221 E HN 0.236 nan 8.360 nan 0.000 0.450 222 Q N 0.641 120.409 119.800 -0.053 0.000 2.133 222 Q HA -0.155 4.185 4.340 0.000 0.000 0.208 222 Q C 2.256 178.223 176.000 -0.056 0.000 0.991 222 Q CA 1.811 57.601 55.803 -0.022 0.000 0.867 222 Q CB -0.052 28.718 28.738 0.054 0.000 0.911 222 Q HN 0.081 nan 8.270 nan 0.000 0.417 223 V N 0.461 120.289 119.914 -0.143 0.000 2.515 223 V HA -0.249 3.871 4.120 0.000 0.000 0.250 223 V C 1.950 177.996 176.094 -0.079 0.000 1.058 223 V CA 1.798 64.017 62.300 -0.135 0.000 1.064 223 V CB -0.350 31.348 31.823 -0.208 0.000 0.675 223 V HN 0.316 nan 8.190 nan 0.000 0.461 224 K N 0.247 120.604 120.400 -0.071 0.000 2.057 224 K HA -0.067 4.253 4.320 0.000 0.000 0.206 224 K C 2.368 178.947 176.600 -0.035 0.000 1.050 224 K CA 1.338 57.596 56.287 -0.049 0.000 0.935 224 K CB -0.423 32.050 32.500 -0.045 0.000 0.715 224 K HN 0.448 nan 8.250 nan 0.000 0.439 225 A N 1.764 124.566 122.820 -0.031 0.000 1.873 225 A HA -0.196 4.124 4.320 0.000 0.000 0.218 225 A C 2.157 179.729 177.584 -0.021 0.000 1.193 225 A CA 1.487 53.511 52.037 -0.022 0.000 0.629 225 A CB -0.914 18.077 19.000 -0.016 0.000 0.826 225 A HN 0.190 nan 8.150 nan 0.000 0.447 226 L N -0.469 120.742 121.223 -0.020 0.000 2.081 226 L HA -0.248 4.092 4.340 0.000 0.000 0.212 226 L C 2.467 179.324 176.870 -0.022 0.000 1.080 226 L CA 1.849 56.678 54.840 -0.018 0.000 0.754 226 L CB -0.494 41.558 42.059 -0.012 0.000 0.893 226 L HN 0.543 nan 8.230 nan 0.000 0.433 227 D N -0.177 120.206 120.400 -0.027 0.000 2.149 227 D HA -0.206 4.434 4.640 0.000 0.000 0.201 227 D C 1.973 178.263 176.300 -0.016 0.000 0.972 227 D CA 0.965 54.951 54.000 -0.023 0.000 0.835 227 D CB 0.307 41.090 40.800 -0.028 0.000 0.966 227 D HN 0.323 nan 8.370 nan 0.000 0.476 228 E N 0.080 120.270 120.200 -0.018 0.000 2.160 228 E HA -0.181 4.169 4.350 0.000 0.000 0.195 228 E C 2.238 178.831 176.600 -0.012 0.000 0.991 228 E CA 1.180 57.571 56.400 -0.014 0.000 0.810 228 E CB 0.198 29.888 29.700 -0.017 0.000 0.742 228 E HN 0.388 nan 8.360 nan 0.000 0.466 229 Q N -0.543 119.248 119.800 -0.015 0.000 2.089 229 Q HA -0.094 4.246 4.340 0.000 0.000 0.195 229 Q C 2.148 178.144 176.000 -0.007 0.000 0.963 229 Q CA 0.725 56.520 55.803 -0.014 0.000 0.834 229 Q CB -0.022 28.704 28.738 -0.020 0.000 0.906 229 Q HN 0.289 nan 8.270 nan 0.000 0.452 230 I N 1.671 122.236 120.570 -0.009 0.000 2.208 230 I HA -0.260 3.910 4.170 0.000 0.000 0.245 230 I C 2.292 178.412 176.117 0.005 0.000 1.097 230 I CA 1.530 62.827 61.300 -0.005 0.000 1.363 230 I CB -0.468 37.525 38.000 -0.011 0.000 1.051 230 I HN 0.100 nan 8.210 nan 0.000 0.413 231 K N 0.276 120.679 120.400 0.006 0.000 2.148 231 K HA -0.145 4.175 4.320 0.000 0.000 0.204 231 K C 2.122 178.735 176.600 0.023 0.000 1.050 231 K CA 1.019 57.315 56.287 0.014 0.000 0.942 231 K CB 0.052 32.557 32.500 0.009 0.000 0.724 231 K HN 0.165 nan 8.250 nan 0.000 0.446 232 K N 0.332 120.742 120.400 0.017 0.000 2.063 232 K HA -0.120 4.200 4.320 0.000 0.000 0.208 232 K C 1.952 178.577 176.600 0.040 0.000 1.048 232 K CA 1.500 57.801 56.287 0.023 0.000 0.928 232 K CB -0.045 32.462 32.500 0.012 0.000 0.713 232 K HN 0.182 nan 8.250 nan 0.000 0.442 233 I N 0.578 121.172 120.570 0.040 0.000 2.333 233 I HA -0.191 3.979 4.170 0.000 0.000 0.246 233 I C 1.928 178.104 176.117 0.097 0.000 1.106 233 I CA 0.973 62.311 61.300 0.063 0.000 1.411 233 I CB -0.151 37.870 38.000 0.035 0.000 1.082 233 I HN 0.159 nan 8.210 nan 0.000 0.420 234 E N 0.924 121.169 120.200 0.076 0.000 2.130 234 E HA -0.275 4.075 4.350 0.000 0.000 0.196 234 E C 2.014 178.686 176.600 0.119 0.000 0.998 234 E CA 1.459 57.925 56.400 0.111 0.000 0.806 234 E CB -0.060 29.683 29.700 0.072 0.000 0.738 234 E HN 0.511 nan 8.360 nan 0.000 0.459 235 E N 0.370 120.617 120.200 0.078 0.000 2.072 235 E HA -0.172 4.178 4.350 0.000 0.000 0.191 235 E C 2.147 178.784 176.600 0.062 0.000 0.985 235 E CA 0.769 57.204 56.400 0.059 0.000 0.801 235 E CB 0.035 29.759 29.700 0.039 0.000 0.750 235 E HN 0.311 nan 8.360 nan 0.000 0.452 236 Q N -0.503 119.345 119.800 0.081 0.000 2.230 236 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 236 Q C 1.741 177.804 176.000 0.104 0.000 0.963 236 Q CA 0.791 56.642 55.803 0.079 0.000 0.866 236 Q CB -0.034 28.756 28.738 0.086 0.000 0.931 236 Q HN 0.331 nan 8.270 nan 0.000 0.452 237 Y N 1.643 121.955 120.300 0.019 0.000 2.314 237 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 237 Y C 1.886 177.797 175.900 0.019 0.000 1.129 237 Y CA 1.179 59.291 58.100 0.020 0.000 1.201 237 Y CB 0.239 38.712 38.460 0.022 0.000 0.999 237 Y HN -0.126 nan 8.280 nan 0.000 0.541 238 K N 0.027 120.423 120.400 -0.007 0.000 2.062 238 K HA -0.155 4.165 4.320 0.000 0.000 0.205 238 K C 1.967 178.513 176.600 -0.090 0.000 1.051 238 K CA 1.557 57.801 56.287 -0.072 0.000 0.941 238 K CB -0.121 32.381 32.500 0.004 0.000 0.719 238 K HN 0.402 nan 8.250 nan 0.000 0.440 239 E N 0.949 121.122 120.200 -0.045 0.000 2.048 239 E HA -0.268 4.082 4.350 0.000 0.000 0.202 239 E C 2.027 178.584 176.600 -0.072 0.000 1.021 239 E CA 1.456 57.832 56.400 -0.039 0.000 0.825 239 E CB -0.262 29.431 29.700 -0.012 0.000 0.756 239 E HN 0.092 nan 8.360 nan 0.000 0.454 240 L N 1.363 122.530 121.223 -0.094 0.000 1.997 240 L HA -0.303 4.037 4.340 0.000 0.000 0.216 240 L C 2.339 179.114 176.870 -0.158 0.000 1.074 240 L CA 1.985 56.756 54.840 -0.114 0.000 0.763 240 L CB -0.425 41.555 42.059 -0.133 0.000 0.890 240 L HN 0.123 nan 8.230 nan 0.000 0.434 241 Q N -1.482 118.163 119.800 -0.258 0.000 2.172 241 Q HA -0.225 4.115 4.340 0.000 0.000 0.200 241 Q C 2.076 178.000 176.000 -0.127 0.000 0.964 241 Q CA 1.330 56.989 55.803 -0.241 0.000 0.855 241 Q CB 0.078 28.609 28.738 -0.345 0.000 0.918 241 Q HN 0.571 nan 8.270 nan 0.000 0.444 242 E N 0.865 121.007 120.200 -0.097 0.000 2.072 242 E HA -0.149 4.201 4.350 0.000 0.000 0.190 242 E C 1.461 178.033 176.600 -0.046 0.000 0.982 242 E CA 1.304 57.670 56.400 -0.058 0.000 0.803 242 E CB 0.092 29.767 29.700 -0.042 0.000 0.755 242 E HN 0.116 nan 8.360 nan 0.000 0.453 243 K N -0.048 120.324 120.400 -0.047 0.000 2.127 243 K HA -0.195 4.125 4.320 0.000 0.000 0.208 243 K C 1.049 177.630 176.600 -0.032 0.000 1.047 243 K CA 1.584 57.850 56.287 -0.034 0.000 0.927 243 K CB -0.147 32.334 32.500 -0.031 0.000 0.716 243 K HN 0.312 nan 8.250 nan 0.000 0.450 244 Q N 0.787 120.562 119.800 -0.042 0.000 2.639 244 Q HA 0.042 4.382 4.340 0.000 0.000 0.301 244 Q C -0.350 175.635 176.000 -0.025 0.000 1.029 244 Q CA 0.259 56.043 55.803 -0.032 0.000 0.936 244 Q CB 0.240 28.955 28.738 -0.037 0.000 1.354 244 Q HN 0.082 nan 8.270 nan 0.000 0.417 245 K N 0.404 120.791 120.400 -0.022 0.000 2.861 245 K HA 0.199 4.519 4.320 0.000 0.000 0.210 245 K C -0.442 176.152 176.600 -0.010 0.000 1.112 245 K CA -0.079 56.199 56.287 -0.015 0.000 1.076 245 K CB 0.768 33.258 32.500 -0.017 0.000 0.853 245 K HN 0.101 nan 8.250 nan 0.000 0.463 246 E N 0.000 120.195 120.200 -0.009 0.000 2.725 246 E HA 0.000 4.350 4.350 0.000 0.000 0.291 246 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 246 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440