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 2x23_1_B DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.721 174.700 0.035 0.000 1.109 2 T CA 0.000 62.117 62.100 0.028 0.000 1.349 2 T CB 0.000 68.879 68.868 0.018 0.000 0.612 3 G N 1.149 109.971 108.800 0.036 0.000 2.539 3 G HA2 0.491 4.480 3.960 0.049 0.000 0.258 3 G HA3 0.491 4.480 3.960 0.049 0.000 0.258 3 G C 0.946 175.885 174.900 0.066 0.000 1.202 3 G CA -0.427 44.697 45.100 0.039 0.000 0.851 3 G HN 0.248 nan 8.290 nan 0.000 0.556 4 L N 0.807 122.072 121.223 0.070 0.000 2.187 4 L HA 0.086 4.455 4.340 0.049 0.000 0.213 4 L C 1.784 178.730 176.870 0.127 0.000 1.100 4 L CA 1.570 56.480 54.840 0.117 0.000 0.765 4 L CB -0.061 42.053 42.059 0.091 0.000 0.904 4 L HN 0.480 nan 8.230 nan 0.000 0.437 5 L N -0.907 120.364 121.223 0.079 0.000 3.202 5 L HA 0.248 4.617 4.340 0.049 0.000 0.278 5 L C -0.135 176.760 176.870 0.042 0.000 1.268 5 L CA -0.531 54.345 54.840 0.061 0.000 1.034 5 L CB -0.075 42.013 42.059 0.047 0.000 1.407 5 L HN 0.037 nan 8.230 nan 0.000 0.581 6 D N 1.110 121.538 120.400 0.047 0.000 2.520 6 D HA 0.227 4.896 4.640 0.049 0.000 0.243 6 D C 1.423 177.738 176.300 0.024 0.000 1.160 6 D CA 1.938 55.958 54.000 0.033 0.000 0.877 6 D CB 0.678 41.501 40.800 0.038 0.000 1.150 6 D HN 0.403 nan 8.370 nan 0.000 0.494 7 G N 3.493 112.303 108.800 0.015 0.000 2.284 7 G HA2 -0.321 3.669 3.960 0.049 0.000 0.247 7 G HA3 -0.321 3.669 3.960 0.049 0.000 0.247 7 G C 0.367 175.271 174.900 0.007 0.000 1.012 7 G CA 0.248 45.353 45.100 0.010 0.000 0.618 7 G HN 0.595 nan 8.290 nan 0.000 0.521 8 K N 1.135 121.541 120.400 0.010 0.000 2.401 8 K HA 0.358 4.708 4.320 0.049 0.000 0.278 8 K C 0.496 177.098 176.600 0.004 0.000 1.018 8 K CA -0.007 56.285 56.287 0.008 0.000 0.981 8 K CB 0.476 32.984 32.500 0.014 0.000 0.933 8 K HN 0.300 nan 8.250 nan 0.000 0.477 9 R N 3.167 123.667 120.500 -0.000 0.000 2.229 9 R HA 0.409 4.778 4.340 0.049 0.000 0.328 9 R C -0.280 176.018 176.300 -0.004 0.000 1.009 9 R CA -0.306 55.791 56.100 -0.004 0.000 0.864 9 R CB 0.627 30.924 30.300 -0.006 0.000 1.085 9 R HN 0.468 nan 8.270 nan 0.000 0.453 10 I N 4.089 124.656 120.570 -0.005 0.000 2.499 10 I HA 0.242 4.441 4.170 0.049 0.000 0.288 10 I C -0.677 175.437 176.117 -0.005 0.000 1.048 10 I CA -0.872 60.427 61.300 -0.002 0.000 1.062 10 I CB 2.137 40.141 38.000 0.005 0.000 1.238 10 I HN 0.404 nan 8.210 nan 0.000 0.426 11 L N 7.656 128.876 121.223 -0.004 0.000 2.305 11 L HA 0.567 4.936 4.340 0.049 0.000 0.281 11 L C -0.989 175.886 176.870 0.008 0.000 1.085 11 L CA -0.325 54.513 54.840 -0.003 0.000 0.813 11 L CB 1.046 43.100 42.059 -0.008 0.000 1.157 11 L HN 0.359 nan 8.230 nan 0.000 0.436 12 V N 4.422 124.340 119.914 0.006 0.000 2.443 12 V HA 0.402 4.551 4.120 0.049 0.000 0.293 12 V C -0.003 176.101 176.094 0.016 0.000 1.021 12 V CA -0.490 61.820 62.300 0.016 0.000 0.848 12 V CB 1.609 33.435 31.823 0.006 0.000 0.998 12 V HN 0.895 nan 8.190 nan 0.000 0.424 13 S N 2.801 118.512 115.700 0.019 0.000 2.654 13 S HA 0.809 5.308 4.470 0.049 0.000 0.283 13 S C 0.919 175.527 174.600 0.012 0.000 1.180 13 S CA 0.254 58.457 58.200 0.005 0.000 1.021 13 S CB 1.655 64.834 63.200 -0.034 0.000 1.018 13 S HN 2.197 nan 8.310 nan 0.000 0.532 14 G N 0.496 109.308 108.800 0.021 0.000 2.163 14 G HA2 -0.185 3.805 3.960 0.049 0.000 0.213 14 G HA3 -0.185 3.805 3.960 0.049 0.000 0.213 14 G C -0.073 174.874 174.900 0.077 0.000 0.991 14 G CA -0.199 44.922 45.100 0.035 0.000 0.653 14 G HN 0.804 nan 8.290 nan 0.000 0.518 15 I N 0.686 121.308 120.570 0.087 0.000 2.533 15 I HA 0.326 4.525 4.170 0.049 0.000 0.284 15 I C 1.439 177.614 176.117 0.096 0.000 1.109 15 I CA -0.037 61.335 61.300 0.119 0.000 1.412 15 I CB 1.009 39.096 38.000 0.145 0.000 1.396 15 I HN 0.157 nan 8.210 nan 0.000 0.543 16 I N 4.515 125.135 120.570 0.084 0.000 4.033 16 I HA 0.080 4.280 4.170 0.049 0.000 0.296 16 I C 0.843 176.968 176.117 0.014 0.000 1.210 16 I CA 0.800 62.131 61.300 0.051 0.000 1.341 16 I CB 0.714 38.748 38.000 0.057 0.000 1.369 16 I HN 0.696 nan 8.210 nan 0.000 0.453 17 T N -2.195 112.354 114.554 -0.007 0.000 2.858 17 T HA 0.309 4.689 4.350 0.049 0.000 0.285 17 T C 0.280 174.827 174.700 -0.255 0.000 1.052 17 T CA 0.085 62.127 62.100 -0.098 0.000 1.009 17 T CB 1.085 69.904 68.868 -0.081 0.000 1.241 17 T HN 0.201 nan 8.240 nan 0.000 0.542 18 D N -0.093 120.006 120.400 -0.502 0.000 2.363 18 D HA 0.054 4.723 4.640 0.049 0.000 0.226 18 D C 1.354 177.350 176.300 -0.507 0.000 1.020 18 D CA 0.140 53.469 54.000 -1.118 0.000 0.892 18 D CB -0.348 39.709 40.800 -1.238 0.000 0.900 18 D HN 0.352 nan 8.370 nan 0.000 0.531 19 S N -0.588 115.024 115.700 -0.148 0.000 2.517 19 S HA 0.071 4.570 4.470 0.049 0.000 0.214 19 S C 0.665 175.362 174.600 0.163 0.000 0.991 19 S CA -0.432 57.814 58.200 0.076 0.000 0.906 19 S CB 0.141 63.351 63.200 0.016 0.000 0.789 19 S HN 0.147 nan 8.310 nan 0.000 0.513 20 S N 1.893 117.670 115.700 0.128 0.000 2.558 20 S HA 0.137 4.636 4.470 0.049 0.000 0.293 20 S C 1.454 176.231 174.600 0.294 0.000 1.292 20 S CA -0.140 58.166 58.200 0.177 0.000 1.063 20 S CB 0.198 63.494 63.200 0.160 0.000 0.831 20 S HN 0.291 nan 8.310 nan 0.000 0.499 21 I N 2.457 123.152 120.570 0.209 0.000 2.151 21 I HA -0.308 3.891 4.170 0.049 0.000 0.243 21 I C 2.535 178.789 176.117 0.229 0.000 1.080 21 I CA 1.668 63.095 61.300 0.212 0.000 1.339 21 I CB -0.554 37.530 38.000 0.139 0.000 1.039 21 I HN 0.807 nan 8.210 nan 0.000 0.409 22 A N 0.243 123.171 122.820 0.180 0.000 2.024 22 A HA -0.271 4.078 4.320 0.049 0.000 0.220 22 A C 2.217 179.883 177.584 0.136 0.000 1.164 22 A CA 1.504 53.624 52.037 0.138 0.000 0.643 22 A CB -0.978 18.085 19.000 0.106 0.000 0.806 22 A HN 0.506 nan 8.150 nan 0.000 0.451 23 F N -0.008 119.959 119.950 0.028 0.000 2.146 23 F HA -0.171 4.386 4.527 0.049 0.000 0.298 23 F C 2.456 178.169 175.800 -0.145 0.000 1.096 23 F CA 2.066 60.015 58.000 -0.085 0.000 1.275 23 F CB -0.170 38.730 39.000 -0.166 0.000 1.008 23 F HN 0.386 nan 8.300 nan 0.000 0.480 24 H N -0.232 118.944 119.070 0.176 0.000 2.436 24 H HA -0.002 4.583 4.556 0.047 0.000 0.294 24 H C 2.477 177.802 175.328 -0.006 0.000 1.048 24 H CA 1.627 57.723 56.048 0.080 0.000 1.353 24 H CB -0.195 29.645 29.762 0.130 0.000 1.414 24 H HN 0.333 nan 8.280 nan 0.000 0.536 25 I N 0.970 121.613 120.570 0.122 0.000 2.163 25 I HA -0.276 3.923 4.170 0.049 0.000 0.243 25 I C 2.862 178.967 176.117 -0.020 0.000 1.085 25 I CA 1.107 62.441 61.300 0.058 0.000 1.347 25 I CB -0.288 37.754 38.000 0.070 0.000 1.044 25 I HN 0.159 nan 8.210 nan 0.000 0.408 26 A N 0.748 123.514 122.820 -0.091 0.000 1.858 26 A HA -0.271 4.078 4.320 0.049 0.000 0.216 26 A C 2.440 179.899 177.584 -0.209 0.000 1.190 26 A CA 2.007 53.949 52.037 -0.158 0.000 0.617 26 A CB -0.760 18.107 19.000 -0.223 0.000 0.827 26 A HN 0.372 nan 8.150 nan 0.000 0.443 27 R N -0.354 119.943 120.500 -0.339 0.000 2.094 27 R HA -0.151 4.218 4.340 0.049 0.000 0.239 27 R C 1.952 178.183 176.300 -0.115 0.000 1.137 27 R CA 2.248 58.179 56.100 -0.281 0.000 0.943 27 R CB -0.593 29.504 30.300 -0.339 0.000 0.850 27 R HN 0.292 nan 8.270 nan 0.000 0.433 28 V N 1.097 120.979 119.914 -0.053 0.000 2.343 28 V HA -0.219 3.930 4.120 0.049 0.000 0.247 28 V C 2.540 178.627 176.094 -0.012 0.000 1.051 28 V CA 1.884 64.180 62.300 -0.007 0.000 1.036 28 V CB -0.798 31.043 31.823 0.029 0.000 0.654 28 V HN 0.592 nan 8.190 nan 0.000 0.451 29 A N -0.893 121.915 122.820 -0.020 0.000 1.933 29 A HA -0.273 4.076 4.320 0.049 0.000 0.218 29 A C 2.197 179.769 177.584 -0.020 0.000 1.175 29 A CA 1.859 53.890 52.037 -0.010 0.000 0.628 29 A CB -0.428 18.565 19.000 -0.011 0.000 0.814 29 A HN 0.620 nan 8.150 nan 0.000 0.444 30 Q N -0.690 119.083 119.800 -0.046 0.000 2.119 30 Q HA -0.166 4.203 4.340 0.049 0.000 0.201 30 Q C 1.864 177.847 176.000 -0.030 0.000 0.972 30 Q CA 1.464 57.240 55.803 -0.045 0.000 0.847 30 Q CB -0.152 28.542 28.738 -0.073 0.000 0.903 30 Q HN 0.769 nan 8.270 nan 0.000 0.433 31 E N 0.290 120.473 120.200 -0.029 0.000 2.265 31 E HA -0.154 4.225 4.350 0.049 0.000 0.196 31 E C 1.224 177.823 176.600 -0.003 0.000 0.996 31 E CA 0.614 57.006 56.400 -0.014 0.000 0.832 31 E CB 0.211 29.905 29.700 -0.010 0.000 0.756 31 E HN 0.204 nan 8.360 nan 0.000 0.491 32 Q N -0.705 119.096 119.800 0.002 0.000 2.222 32 Q HA 0.137 4.507 4.340 0.049 0.000 0.206 32 Q C 0.829 176.839 176.000 0.017 0.000 0.877 32 Q CA 0.496 56.308 55.803 0.014 0.000 0.958 32 Q CB 1.210 29.963 28.738 0.025 0.000 1.075 32 Q HN 0.394 nan 8.270 nan 0.000 0.483 33 G N 0.417 109.221 108.800 0.007 0.000 2.176 33 G HA2 -0.292 3.697 3.960 0.049 0.000 0.253 33 G HA3 -0.292 3.697 3.960 0.049 0.000 0.253 33 G C 0.399 175.302 174.900 0.006 0.000 0.979 33 G CA 0.120 45.224 45.100 0.008 0.000 0.641 33 G HN 0.583 nan 8.290 nan 0.000 0.530 34 A N 0.124 122.946 122.820 0.003 0.000 2.407 34 A HA 0.619 4.968 4.320 0.049 0.000 0.248 34 A C 0.483 178.062 177.584 -0.009 0.000 1.082 34 A CA 0.188 52.225 52.037 0.001 0.000 0.785 34 A CB 0.360 19.361 19.000 0.002 0.000 1.020 34 A HN 0.354 nan 8.150 nan 0.000 0.489 35 Q N 1.745 121.540 119.800 -0.007 0.000 2.314 35 Q HA 0.464 4.834 4.340 0.049 0.000 0.259 35 Q C -0.854 175.138 176.000 -0.014 0.000 0.951 35 Q CA 0.011 55.807 55.803 -0.012 0.000 0.909 35 Q CB 1.428 30.161 28.738 -0.008 0.000 1.236 35 Q HN 0.644 nan 8.270 nan 0.000 0.444 36 L N 1.712 122.922 121.223 -0.021 0.000 2.334 36 L HA 0.638 5.007 4.340 0.049 0.000 0.275 36 L C -0.138 176.720 176.870 -0.020 0.000 1.036 36 L CA -1.183 53.643 54.840 -0.023 0.000 0.807 36 L CB 1.617 43.654 42.059 -0.036 0.000 1.231 36 L HN 0.201 nan 8.230 nan 0.000 0.438 37 V N 3.521 123.425 119.914 -0.017 0.000 2.495 37 V HA 0.452 4.601 4.120 0.049 0.000 0.298 37 V C -0.022 176.064 176.094 -0.014 0.000 1.031 37 V CA -0.508 61.783 62.300 -0.016 0.000 0.871 37 V CB 1.971 33.785 31.823 -0.015 0.000 0.988 37 V HN 0.497 nan 8.190 nan 0.000 0.432 38 L N 4.183 125.399 121.223 -0.013 0.000 2.322 38 L HA 0.767 5.136 4.340 0.049 0.000 0.279 38 L C 0.375 177.244 176.870 -0.001 0.000 1.036 38 L CA -0.359 54.478 54.840 -0.006 0.000 0.807 38 L CB 2.134 44.190 42.059 -0.005 0.000 1.226 38 L HN 0.803 nan 8.230 nan 0.000 0.433 39 T N -1.023 113.536 114.554 0.007 0.000 2.856 39 T HA 0.810 5.189 4.350 0.049 0.000 0.283 39 T C -0.221 174.500 174.700 0.035 0.000 1.008 39 T CA -0.697 61.410 62.100 0.013 0.000 0.997 39 T CB 2.057 70.931 68.868 0.011 0.000 0.992 39 T HN 0.756 nan 8.240 nan 0.000 0.454 40 G N 1.105 109.934 108.800 0.048 0.000 2.612 40 G HA2 0.629 4.618 3.960 0.049 0.000 0.298 40 G HA3 0.629 4.618 3.960 0.049 0.000 0.298 40 G C -2.019 172.969 174.900 0.146 0.000 1.336 40 G CA -0.856 44.291 45.100 0.079 0.000 0.953 40 G HN 0.749 nan 8.290 nan 0.000 0.482 41 F N 1.815 121.757 119.950 -0.013 0.000 2.467 41 F HA 0.534 5.084 4.527 0.038 0.000 0.336 41 F C 0.693 176.479 175.800 -0.022 0.000 1.123 41 F CA -0.478 57.514 58.000 -0.013 0.000 0.964 41 F CB 1.934 40.917 39.000 -0.029 0.000 1.136 41 F HN 0.757 nan 8.300 nan 0.000 0.447 42 D N 3.066 123.034 120.400 -0.719 0.000 4.059 42 D HA -0.289 4.381 4.640 0.049 0.000 0.203 42 D C 0.285 176.354 176.300 -0.385 0.000 1.123 42 D CA 1.955 55.459 54.000 -0.827 0.000 2.357 42 D CB -0.772 39.133 40.800 -1.492 0.000 1.180 42 D HN 0.748 nan 8.370 nan 0.000 0.422 43 R N 0.774 121.093 120.500 -0.301 0.000 4.518 43 R HA 0.258 4.627 4.340 0.049 0.000 0.243 43 R C 1.026 177.265 176.300 -0.102 0.000 1.720 43 R CA -0.481 55.519 56.100 -0.167 0.000 1.526 43 R CB 0.096 30.317 30.300 -0.132 0.000 1.425 43 R HN 0.262 nan 8.270 nan 0.000 0.787 44 L N 0.522 121.687 121.223 -0.096 0.000 2.131 44 L HA -0.131 4.238 4.340 0.049 0.000 0.210 44 L C 2.166 179.012 176.870 -0.041 0.000 1.092 44 L CA 1.721 56.527 54.840 -0.057 0.000 0.759 44 L CB -0.635 41.392 42.059 -0.053 0.000 0.903 44 L HN 0.393 nan 8.230 nan 0.000 0.435 45 R N -0.596 119.877 120.500 -0.045 0.000 2.066 45 R HA -0.165 4.204 4.340 0.049 0.000 0.232 45 R C 2.187 178.470 176.300 -0.028 0.000 1.131 45 R CA 0.977 57.057 56.100 -0.034 0.000 0.955 45 R CB -0.542 29.737 30.300 -0.035 0.000 0.851 45 R HN 0.173 nan 8.270 nan 0.000 0.432 46 L N 1.478 122.680 121.223 -0.034 0.000 1.989 46 L HA -0.168 4.201 4.340 0.049 0.000 0.211 46 L C 2.042 178.903 176.870 -0.016 0.000 1.071 46 L CA 1.714 56.536 54.840 -0.029 0.000 0.749 46 L CB -0.399 41.638 42.059 -0.036 0.000 0.890 46 L HN 0.120 nan 8.230 nan 0.000 0.431 47 I N -0.711 119.852 120.570 -0.012 0.000 2.194 47 I HA -0.330 3.870 4.170 0.049 0.000 0.246 47 I C 2.591 178.720 176.117 0.020 0.000 1.093 47 I CA 1.250 62.556 61.300 0.011 0.000 1.355 47 I CB -0.546 37.462 38.000 0.014 0.000 1.046 47 I HN 0.438 nan 8.210 nan 0.000 0.413 48 Q N 0.574 120.378 119.800 0.005 0.000 2.084 48 Q HA -0.188 4.182 4.340 0.049 0.000 0.202 48 Q C 2.403 178.412 176.000 0.014 0.000 0.978 48 Q CA 1.548 57.355 55.803 0.008 0.000 0.844 48 Q CB -0.240 28.495 28.738 -0.004 0.000 0.898 48 Q HN 0.538 nan 8.270 nan 0.000 0.426 49 R N -0.022 120.482 120.500 0.006 0.000 2.096 49 R HA -0.088 4.281 4.340 0.049 0.000 0.235 49 R C 2.329 178.641 176.300 0.019 0.000 1.127 49 R CA 0.877 56.980 56.100 0.006 0.000 0.968 49 R CB -0.188 30.107 30.300 -0.008 0.000 0.861 49 R HN 0.215 nan 8.270 nan 0.000 0.440 50 I N 0.939 121.522 120.570 0.022 0.000 2.179 50 I HA -0.227 3.972 4.170 0.049 0.000 0.242 50 I C 2.515 178.731 176.117 0.166 0.000 1.088 50 I CA 1.950 63.274 61.300 0.039 0.000 1.357 50 I CB -1.548 36.456 38.000 0.007 0.000 1.051 50 I HN 0.304 nan 8.210 nan 0.000 0.409 51 T N -2.286 112.353 114.554 0.141 0.000 3.035 51 T HA -0.107 4.272 4.350 0.049 0.000 0.268 51 T C 1.378 176.130 174.700 0.087 0.000 1.109 51 T CA 0.825 63.007 62.100 0.136 0.000 1.119 51 T CB -0.362 68.545 68.868 0.064 0.000 0.900 51 T HN 0.129 nan 8.240 nan 0.000 0.503 52 D N 1.701 122.143 120.400 0.070 0.000 2.309 52 D HA -0.010 4.660 4.640 0.049 0.000 0.212 52 D C 2.153 178.494 176.300 0.068 0.000 0.968 52 D CA 0.690 54.718 54.000 0.048 0.000 0.882 52 D CB -0.154 40.665 40.800 0.031 0.000 0.918 52 D HN 0.502 nan 8.370 nan 0.000 0.503 53 R N -0.555 120.025 120.500 0.133 0.000 2.276 53 R HA 0.193 4.562 4.340 0.049 0.000 0.196 53 R C 0.606 177.017 176.300 0.185 0.000 0.961 53 R CA -0.155 56.049 56.100 0.172 0.000 1.024 53 R CB 0.308 30.728 30.300 0.200 0.000 0.940 53 R HN 0.135 nan 8.270 nan 0.000 0.480 54 L N 1.485 122.756 121.223 0.079 0.000 2.467 54 L HA 0.066 4.435 4.340 0.049 0.000 0.270 54 L C -1.261 175.572 176.870 -0.062 0.000 1.205 54 L CA -1.425 53.343 54.840 -0.120 0.000 0.828 54 L CB 0.366 42.288 42.059 -0.228 0.000 1.101 54 L HN -0.150 nan 8.230 nan 0.000 0.479 55 P HA -0.087 nan 4.420 nan 0.000 0.218 55 P C -0.412 176.866 177.300 -0.037 0.000 1.148 55 P CA 0.946 64.018 63.100 -0.046 0.000 0.822 55 P CB 0.276 31.944 31.700 -0.053 0.000 0.784 56 A N -1.589 121.202 122.820 -0.049 0.000 2.475 56 A HA 0.598 4.947 4.320 0.049 0.000 0.301 56 A C -0.688 176.875 177.584 -0.036 0.000 1.059 56 A CA -0.687 51.329 52.037 -0.035 0.000 0.710 56 A CB 1.277 20.257 19.000 -0.033 0.000 1.288 56 A HN -0.215 nan 8.150 nan 0.000 0.408 57 K N 0.694 121.081 120.400 -0.023 0.000 2.185 57 K HA 0.697 5.046 4.320 0.049 0.000 0.271 57 K C -0.234 176.352 176.600 -0.023 0.000 1.013 57 K CA 0.606 56.882 56.287 -0.020 0.000 0.943 57 K CB 1.076 33.570 32.500 -0.011 0.000 0.998 57 K HN 1.128 nan 8.250 nan 0.000 0.468 58 A N 4.487 127.294 122.820 -0.023 0.000 2.454 58 A HA 0.629 4.978 4.320 0.049 0.000 0.302 58 A C -2.619 174.954 177.584 -0.017 0.000 1.079 58 A CA -1.673 50.350 52.037 -0.023 0.000 0.731 58 A CB 0.934 19.915 19.000 -0.031 0.000 1.299 58 A HN 0.692 nan 8.150 nan 0.000 0.413 59 P HA 0.301 nan 4.420 nan 0.000 0.268 59 P C -0.925 176.366 177.300 -0.014 0.000 1.205 59 P CA -0.065 63.026 63.100 -0.015 0.000 0.771 59 P CB 0.736 32.426 31.700 -0.016 0.000 0.858 60 L N 4.096 125.310 121.223 -0.014 0.000 2.296 60 L HA 0.381 4.750 4.340 0.049 0.000 0.286 60 L C -0.750 176.107 176.870 -0.022 0.000 1.023 60 L CA -0.444 54.389 54.840 -0.013 0.000 0.812 60 L CB 0.542 42.597 42.059 -0.007 0.000 1.223 60 L HN 0.216 nan 8.230 nan 0.000 0.421 61 L N 3.931 125.140 121.223 -0.025 0.000 2.325 61 L HA 0.523 4.892 4.340 0.049 0.000 0.278 61 L C 0.141 176.982 176.870 -0.050 0.000 1.023 61 L CA -0.732 54.082 54.840 -0.043 0.000 0.811 61 L CB 1.614 43.647 42.059 -0.044 0.000 1.249 61 L HN 0.610 nan 8.230 nan 0.000 0.431 62 E N 2.730 122.874 120.200 -0.093 0.000 2.324 62 E HA 0.281 4.660 4.350 0.049 0.000 0.271 62 E C -1.366 175.151 176.600 -0.139 0.000 1.028 62 E CA -0.451 55.883 56.400 -0.110 0.000 0.890 62 E CB 1.015 30.610 29.700 -0.176 0.000 1.004 62 E HN 0.354 nan 8.360 nan 0.000 0.431 63 L N 5.656 126.900 121.223 0.035 0.000 2.504 63 L HA 0.281 4.650 4.340 0.049 0.000 0.265 63 L C -1.528 175.514 176.870 0.287 0.000 0.975 63 L CA -0.571 54.351 54.840 0.136 0.000 0.864 63 L CB 1.681 43.779 42.059 0.065 0.000 1.212 63 L HN 0.399 nan 8.230 nan 0.000 0.416 64 D N 3.302 124.018 120.400 0.527 0.000 2.347 64 D HA 0.141 4.810 4.640 0.049 0.000 0.235 64 D C 1.333 177.625 176.300 -0.014 0.000 1.149 64 D CA 0.004 54.123 54.000 0.199 0.000 0.850 64 D CB 1.589 42.516 40.800 0.212 0.000 1.061 64 D HN 0.450 nan 8.370 nan 0.000 0.487 65 V N 2.081 121.906 119.914 -0.150 0.000 3.026 65 V HA -0.178 3.971 4.120 0.049 0.000 0.265 65 V C 1.419 177.413 176.094 -0.167 0.000 1.121 65 V CA 1.283 63.526 62.300 -0.095 0.000 1.142 65 V CB -0.719 31.071 31.823 -0.055 0.000 0.730 65 V HN 0.520 nan 8.190 nan 0.000 0.503 66 Q N 0.802 120.405 119.800 -0.328 0.000 2.403 66 Q HA 0.139 4.508 4.340 0.049 0.000 0.203 66 Q C 0.605 176.507 176.000 -0.163 0.000 0.932 66 Q CA 0.053 55.616 55.803 -0.399 0.000 0.945 66 Q CB -0.016 28.444 28.738 -0.464 0.000 1.045 66 Q HN 0.688 nan 8.270 nan 0.000 0.511 67 N N 1.421 120.024 118.700 -0.160 0.000 2.462 67 N HA -0.005 4.764 4.740 0.049 0.000 0.242 67 N C 0.435 175.901 175.510 -0.073 0.000 1.010 67 N CA 0.138 53.064 53.050 -0.206 0.000 0.939 67 N CB 1.003 39.139 38.487 -0.585 0.000 1.127 67 N HN 0.004 nan 8.380 nan 0.000 0.509 68 E N 2.776 122.968 120.200 -0.013 0.000 2.110 68 E HA -0.174 4.205 4.350 0.049 0.000 0.193 68 E C 0.813 177.445 176.600 0.053 0.000 0.988 68 E CA 1.203 57.629 56.400 0.044 0.000 0.804 68 E CB 0.291 30.018 29.700 0.045 0.000 0.745 68 E HN 0.722 nan 8.360 nan 0.000 0.458 69 E N -0.045 120.177 120.200 0.037 0.000 2.077 69 E HA -0.166 4.213 4.350 0.049 0.000 0.193 69 E C 2.065 178.774 176.600 0.181 0.000 0.989 69 E CA 0.796 57.249 56.400 0.089 0.000 0.800 69 E CB -0.255 29.495 29.700 0.084 0.000 0.746 69 E HN 0.552 nan 8.360 nan 0.000 0.452 70 H N 0.323 119.408 119.070 0.026 0.000 2.353 70 H HA -0.100 4.485 4.556 0.048 0.000 0.300 70 H C 2.337 177.677 175.328 0.021 0.000 1.090 70 H CA 0.741 56.803 56.048 0.024 0.000 1.327 70 H CB 0.060 29.839 29.762 0.029 0.000 1.383 70 H HN 0.099 nan 8.280 nan 0.000 0.508 71 L N 0.208 121.528 121.223 0.162 0.000 2.093 71 L HA -0.119 4.250 4.340 0.049 0.000 0.208 71 L C 2.859 179.768 176.870 0.065 0.000 1.085 71 L CA 0.727 55.624 54.840 0.094 0.000 0.755 71 L CB -0.273 41.839 42.059 0.089 0.000 0.904 71 L HN 0.280 nan 8.230 nan 0.000 0.435 72 A N -0.399 122.462 122.820 0.068 0.000 2.015 72 A HA -0.162 4.187 4.320 0.049 0.000 0.219 72 A C 2.401 180.008 177.584 0.039 0.000 1.163 72 A CA 1.757 53.823 52.037 0.049 0.000 0.646 72 A CB -0.446 18.584 19.000 0.049 0.000 0.806 72 A HN 0.502 nan 8.150 nan 0.000 0.448 73 S N -1.199 114.528 115.700 0.045 0.000 2.535 73 S HA 0.097 4.596 4.470 0.049 0.000 0.214 73 S C 1.594 176.200 174.600 0.010 0.000 0.980 73 S CA 0.556 58.771 58.200 0.026 0.000 0.907 73 S CB -0.267 62.948 63.200 0.025 0.000 0.790 73 S HN 0.317 nan 8.310 nan 0.000 0.510 74 L N 2.536 123.767 121.223 0.014 0.000 2.012 74 L HA 0.102 4.472 4.340 0.049 0.000 0.210 74 L C 2.640 179.504 176.870 -0.010 0.000 1.073 74 L CA 2.053 56.893 54.840 -0.001 0.000 0.748 74 L CB -1.259 40.803 42.059 0.006 0.000 0.891 74 L HN 0.361 nan 8.230 nan 0.000 0.431 75 A N -0.686 122.128 122.820 -0.010 0.000 1.902 75 A HA -0.053 4.296 4.320 0.049 0.000 0.217 75 A C 2.339 179.917 177.584 -0.011 0.000 1.181 75 A CA 1.497 53.524 52.037 -0.016 0.000 0.623 75 A CB -1.583 17.406 19.000 -0.018 0.000 0.818 75 A HN 0.548 nan 8.150 nan 0.000 0.443 76 G N -0.626 108.170 108.800 -0.006 0.000 2.418 76 G HA2 -0.223 3.766 3.960 0.049 0.000 0.217 76 G HA3 -0.223 3.766 3.960 0.049 0.000 0.217 76 G C 1.782 176.677 174.900 -0.009 0.000 1.158 76 G CA 0.885 45.982 45.100 -0.004 0.000 0.771 76 G HN 0.560 nan 8.290 nan 0.000 0.545 77 R N -0.387 120.106 120.500 -0.013 0.000 2.115 77 R HA 0.065 4.434 4.340 0.049 0.000 0.226 77 R C 2.639 178.928 176.300 -0.019 0.000 1.100 77 R CA 0.731 56.820 56.100 -0.019 0.000 0.980 77 R CB -0.294 29.989 30.300 -0.029 0.000 0.875 77 R HN 0.300 nan 8.270 nan 0.000 0.445 78 V N 0.442 120.345 119.914 -0.018 0.000 2.358 78 V HA -0.221 3.928 4.120 0.049 0.000 0.246 78 V C 2.052 178.138 176.094 -0.015 0.000 1.047 78 V CA 2.089 64.379 62.300 -0.018 0.000 1.035 78 V CB -0.484 31.327 31.823 -0.020 0.000 0.658 78 V HN 0.362 nan 8.190 nan 0.000 0.452 79 T N -0.614 113.932 114.554 -0.012 0.000 2.833 79 T HA -0.186 4.194 4.350 0.049 0.000 0.269 79 T C 1.806 176.501 174.700 -0.008 0.000 1.054 79 T CA 1.406 63.501 62.100 -0.009 0.000 1.135 79 T CB -0.213 68.651 68.868 -0.006 0.000 0.869 79 T HN 0.570 nan 8.240 nan 0.000 0.466 80 E N 0.830 121.024 120.200 -0.009 0.000 2.085 80 E HA -0.122 4.257 4.350 0.049 0.000 0.194 80 E C 2.496 179.090 176.600 -0.010 0.000 0.994 80 E CA 1.153 57.547 56.400 -0.009 0.000 0.801 80 E CB -0.158 29.535 29.700 -0.011 0.000 0.743 80 E HN 0.498 nan 8.360 nan 0.000 0.453 81 A N 1.251 124.063 122.820 -0.012 0.000 1.930 81 A HA -0.082 4.267 4.320 0.049 0.000 0.215 81 A C 2.145 179.723 177.584 -0.011 0.000 1.176 81 A CA 0.997 53.026 52.037 -0.013 0.000 0.632 81 A CB -0.454 18.537 19.000 -0.015 0.000 0.819 81 A HN 0.386 nan 8.150 nan 0.000 0.445 82 I N -4.672 115.892 120.570 -0.010 0.000 3.783 82 I HA 0.503 4.703 4.170 0.049 0.000 0.310 82 I C 0.830 176.943 176.117 -0.007 0.000 1.274 82 I CA 0.383 61.678 61.300 -0.009 0.000 1.294 82 I CB -0.137 37.858 38.000 -0.009 0.000 1.051 82 I HN 0.382 nan 8.210 nan 0.000 0.435 83 G N 1.927 110.723 108.800 -0.006 0.000 2.784 83 G HA2 0.154 4.143 3.960 0.049 0.000 0.686 83 G HA3 0.154 4.143 3.960 0.049 0.000 0.686 83 G C -0.218 174.680 174.900 -0.003 0.000 1.156 83 G CA -0.544 44.554 45.100 -0.004 0.000 0.757 83 G HN 0.759 nan 8.290 nan 0.000 0.642 84 A N 0.576 123.395 122.820 -0.002 0.000 2.520 84 A HA 0.708 5.057 4.320 0.049 0.000 0.235 84 A C 2.095 179.680 177.584 0.001 0.000 1.065 84 A CA 2.270 54.306 52.037 -0.000 0.000 0.764 84 A CB 0.153 19.153 19.000 0.000 0.000 1.002 84 A HN 3.007 nan 8.150 nan 0.000 0.502 85 G N 1.472 110.273 108.800 0.002 0.000 2.199 85 G HA2 -0.227 3.762 3.960 0.049 0.000 0.254 85 G HA3 -0.227 3.762 3.960 0.049 0.000 0.254 85 G C 0.161 175.062 174.900 0.002 0.000 0.982 85 G CA 0.343 45.445 45.100 0.003 0.000 0.632 85 G HN 0.863 nan 8.290 nan 0.000 0.529 86 N N 0.514 119.214 118.700 0.001 0.000 2.466 86 N HA 0.661 5.430 4.740 0.049 0.000 0.294 86 N C -0.093 175.416 175.510 -0.002 0.000 1.129 86 N CA -0.096 52.953 53.050 -0.001 0.000 0.931 86 N CB 1.525 40.010 38.487 -0.003 0.000 1.193 86 N HN 0.389 nan 8.380 nan 0.000 0.500 87 K N 0.562 120.961 120.400 -0.002 0.000 2.433 87 K HA 0.529 4.878 4.320 0.049 0.000 0.252 87 K C -0.538 176.056 176.600 -0.010 0.000 1.015 87 K CA -0.736 55.547 56.287 -0.006 0.000 0.860 87 K CB 1.943 34.443 32.500 -0.001 0.000 1.359 87 K HN 0.245 nan 8.250 nan 0.000 0.452 88 L N 1.313 122.525 121.223 -0.018 0.000 2.395 88 L HA 0.154 4.523 4.340 0.049 0.000 0.269 88 L C 0.687 177.548 176.870 -0.016 0.000 1.133 88 L CA -0.044 54.785 54.840 -0.019 0.000 0.812 88 L CB 0.508 42.551 42.059 -0.027 0.000 1.125 88 L HN 0.656 nan 8.230 nan 0.000 0.452 89 D N 0.963 121.357 120.400 -0.010 0.000 2.392 89 D HA 0.170 4.839 4.640 0.049 0.000 0.206 89 D C 0.575 176.873 176.300 -0.004 0.000 1.046 89 D CA 0.405 54.401 54.000 -0.006 0.000 0.865 89 D CB 1.273 42.072 40.800 -0.001 0.000 0.969 89 D HN 0.668 nan 8.370 nan 0.000 0.509 90 G N 0.182 108.980 108.800 -0.004 0.000 2.696 90 G HA2 0.503 4.492 3.960 0.049 0.000 0.295 90 G HA3 0.503 4.492 3.960 0.049 0.000 0.295 90 G C -1.505 173.395 174.900 0.000 0.000 1.398 90 G CA -0.325 44.777 45.100 0.004 0.000 0.920 90 G HN -0.071 nan 8.290 nan 0.000 0.492 91 V N 0.699 120.617 119.914 0.007 0.000 2.638 91 V HA 0.603 4.752 4.120 0.049 0.000 0.306 91 V C -0.534 175.593 176.094 0.055 0.000 1.052 91 V CA -0.694 61.612 62.300 0.011 0.000 0.885 91 V CB 1.975 33.781 31.823 -0.028 0.000 0.999 91 V HN 0.646 nan 8.190 nan 0.000 0.424 92 V N 4.093 124.051 119.914 0.073 0.000 2.409 92 V HA 0.412 4.562 4.120 0.049 0.000 0.291 92 V C -0.343 175.850 176.094 0.164 0.000 1.020 92 V CA -0.645 61.729 62.300 0.124 0.000 0.848 92 V CB 1.515 33.393 31.823 0.092 0.000 0.990 92 V HN 0.890 nan 8.190 nan 0.000 0.430 93 H N 3.814 122.968 119.070 0.140 0.000 2.640 93 H HA 0.428 5.013 4.556 0.048 0.000 0.297 93 H C -0.409 175.007 175.328 0.146 0.000 1.073 93 H CA 0.038 56.185 56.048 0.165 0.000 1.305 93 H CB 1.630 31.581 29.762 0.314 0.000 1.404 93 H HN 0.613 nan 8.280 nan 0.000 0.459 94 S N 7.108 122.809 115.700 0.002 0.000 2.204 94 S HA 0.390 4.889 4.470 0.049 0.000 0.178 94 S C -0.674 173.901 174.600 -0.042 0.000 1.493 94 S CA -0.531 57.704 58.200 0.058 0.000 1.266 94 S CB -0.692 62.558 63.200 0.083 0.000 1.232 94 S HN 0.593 nan 8.310 nan 0.000 0.406 95 I N 1.316 121.783 120.570 -0.173 0.000 2.608 95 I HA 0.769 4.969 4.170 0.049 0.000 0.295 95 I C 0.222 176.360 176.117 0.035 0.000 1.049 95 I CA -0.750 60.447 61.300 -0.171 0.000 1.063 95 I CB 2.428 40.156 38.000 -0.453 0.000 1.248 95 I HN 0.497 nan 8.210 nan 0.000 0.424 96 G N 4.400 113.248 108.800 0.080 0.000 2.702 96 G HA2 0.639 4.628 3.960 0.049 0.000 0.296 96 G HA3 0.639 4.628 3.960 0.049 0.000 0.296 96 G C -2.219 172.803 174.900 0.203 0.000 1.463 96 G CA -0.372 44.813 45.100 0.142 0.000 0.890 96 G HN 0.366 nan 8.290 nan 0.000 0.534 97 F N 1.093 121.044 119.950 0.002 0.000 2.665 97 F HA 0.840 5.369 4.527 0.003 0.000 0.308 97 F C -1.428 174.363 175.800 -0.015 0.000 1.112 97 F CA -1.195 56.799 58.000 -0.011 0.000 0.972 97 F CB 2.558 41.536 39.000 -0.037 0.000 1.295 97 F HN 0.657 nan 8.300 nan 0.000 0.440 98 M N 7.273 126.219 119.600 -1.090 0.000 2.277 98 M HA 0.572 5.081 4.480 0.049 0.000 0.282 98 M C -2.905 172.696 176.300 -1.166 0.000 1.074 98 M CA -2.015 52.772 55.300 -0.856 0.000 0.954 98 M CB 2.169 34.533 32.600 -0.393 0.000 1.672 98 M HN 0.241 nan 8.290 nan 0.000 0.471 99 P HA 0.077 nan 4.420 nan 0.000 0.269 99 P C 0.079 177.231 177.300 -0.247 0.000 1.217 99 P CA -0.076 62.786 63.100 -0.396 0.000 0.783 99 P CB 0.542 32.154 31.700 -0.146 0.000 0.898 100 Q N 0.899 120.632 119.800 -0.113 0.000 2.135 100 Q HA -0.153 4.216 4.340 0.049 0.000 0.204 100 Q C 1.929 177.906 176.000 -0.039 0.000 0.981 100 Q CA 2.479 58.248 55.803 -0.057 0.000 0.856 100 Q CB -1.413 27.322 28.738 -0.006 0.000 0.902 100 Q HN 0.681 nan 8.270 nan 0.000 0.425 101 T N -2.479 112.047 114.554 -0.045 0.000 2.869 101 T HA -0.114 4.265 4.350 0.049 0.000 0.270 101 T C 1.648 176.340 174.700 -0.013 0.000 1.082 101 T CA 1.374 63.455 62.100 -0.032 0.000 1.123 101 T CB -0.454 68.375 68.868 -0.065 0.000 0.856 101 T HN 0.340 nan 8.240 nan 0.000 0.499 102 G N 0.417 109.192 108.800 -0.042 0.000 3.141 102 G HA2 0.454 4.443 3.960 0.049 0.000 0.218 102 G HA3 0.454 4.443 3.960 0.049 0.000 0.218 102 G C 0.210 175.192 174.900 0.137 0.000 1.170 102 G CA -0.356 44.780 45.100 0.060 0.000 0.769 102 G HN 0.354 nan 8.290 nan 0.000 0.546 103 M N -0.832 118.809 119.600 0.067 0.000 2.631 103 M HA 0.604 5.113 4.480 0.049 0.000 0.288 103 M C 0.812 177.153 176.300 0.069 0.000 1.260 103 M CA -0.178 55.153 55.300 0.052 0.000 0.842 103 M CB 0.980 33.572 32.600 -0.013 0.000 1.743 103 M HN 0.406 nan 8.290 nan 0.000 0.461 104 G N 1.806 110.651 108.800 0.074 0.000 2.527 104 G HA2 -0.256 3.733 3.960 0.049 0.000 0.268 104 G HA3 -0.256 3.733 3.960 0.049 0.000 0.268 104 G C 0.430 175.369 174.900 0.066 0.000 1.175 104 G CA 0.308 45.446 45.100 0.064 0.000 0.962 104 G HN 1.050 nan 8.290 nan 0.000 0.560 105 I N -0.479 120.123 120.570 0.053 0.000 3.684 105 I HA 0.301 4.501 4.170 0.049 0.000 0.304 105 I C 0.369 176.520 176.117 0.057 0.000 1.278 105 I CA -0.057 61.273 61.300 0.049 0.000 1.272 105 I CB -0.344 37.679 38.000 0.038 0.000 1.029 105 I HN 0.194 nan 8.210 nan 0.000 0.458 106 N N 3.968 122.708 118.700 0.067 0.000 2.475 106 N HA 0.240 5.009 4.740 0.049 0.000 0.267 106 N C -2.333 173.241 175.510 0.107 0.000 1.169 106 N CA -1.095 52.000 53.050 0.075 0.000 0.947 106 N CB 0.372 38.898 38.487 0.065 0.000 1.061 106 N HN 0.082 nan 8.380 nan 0.000 0.466 107 P HA -0.020 nan 4.420 nan 0.000 0.263 107 P C 0.714 178.133 177.300 0.198 0.000 1.195 107 P CA -0.140 63.036 63.100 0.127 0.000 0.762 107 P CB 0.268 32.041 31.700 0.123 0.000 0.799 108 F N 3.738 123.692 119.950 0.007 0.000 2.120 108 F HA -0.232 4.325 4.527 0.051 0.000 0.300 108 F C 1.543 177.564 175.800 0.369 0.000 1.095 108 F CA 1.723 59.776 58.000 0.088 0.000 1.249 108 F CB -0.357 38.494 39.000 -0.249 0.000 0.995 108 F HN 0.201 nan 8.300 nan 0.000 0.480 109 F N 0.308 120.438 119.950 0.300 0.000 2.604 109 F HA -0.063 4.492 4.527 0.046 0.000 0.298 109 F C 1.899 177.754 175.800 0.092 0.000 1.131 109 F CA 0.817 58.935 58.000 0.196 0.000 1.457 109 F CB -0.952 38.161 39.000 0.188 0.000 1.095 109 F HN -0.011 nan 8.300 nan 0.000 0.574 110 D N -0.315 120.231 120.400 0.243 0.000 2.339 110 D HA 0.166 4.835 4.640 0.049 0.000 0.217 110 D C 0.857 177.173 176.300 0.026 0.000 1.050 110 D CA 0.197 54.270 54.000 0.123 0.000 0.856 110 D CB -0.043 40.824 40.800 0.112 0.000 0.922 110 D HN 0.023 nan 8.370 nan 0.000 0.518 111 A N 2.451 125.255 122.820 -0.028 0.000 2.396 111 A HA 0.382 4.731 4.320 0.049 0.000 0.279 111 A C -2.068 175.353 177.584 -0.272 0.000 1.165 111 A CA -0.975 50.934 52.037 -0.213 0.000 0.824 111 A CB 0.046 18.768 19.000 -0.464 0.000 1.100 111 A HN -0.057 nan 8.150 nan 0.000 0.516 112 P HA -0.013 nan 4.420 nan 0.000 0.272 112 P C 0.236 177.406 177.300 -0.218 0.000 1.223 112 P CA -0.064 62.944 63.100 -0.153 0.000 0.784 112 P CB 0.452 32.092 31.700 -0.100 0.000 0.923 113 Y N 2.290 122.441 120.300 -0.249 0.000 2.274 113 Y HA -0.152 4.431 4.550 0.054 0.000 0.290 113 Y C 2.437 178.211 175.900 -0.210 0.000 1.145 113 Y CA 1.924 59.861 58.100 -0.271 0.000 1.203 113 Y CB -0.980 37.365 38.460 -0.193 0.000 0.984 113 Y HN 0.455 nan 8.280 nan 0.000 0.533 114 A N -0.012 122.662 122.820 -0.244 0.000 1.940 114 A HA -0.219 4.130 4.320 0.049 0.000 0.219 114 A C 1.951 179.361 177.584 -0.290 0.000 1.176 114 A CA 2.168 54.056 52.037 -0.249 0.000 0.631 114 A CB -0.736 18.196 19.000 -0.114 0.000 0.814 114 A HN 0.489 nan 8.150 nan 0.000 0.446 115 D N -0.545 119.689 120.400 -0.277 0.000 2.103 115 D HA -0.059 4.610 4.640 0.049 0.000 0.199 115 D C 2.125 178.224 176.300 -0.336 0.000 0.978 115 D CA 1.359 55.214 54.000 -0.243 0.000 0.829 115 D CB -0.480 40.188 40.800 -0.220 0.000 0.981 115 D HN 0.194 nan 8.370 nan 0.000 0.464 116 V N 0.650 120.257 119.914 -0.512 0.000 2.343 116 V HA -0.223 3.926 4.120 0.049 0.000 0.247 116 V C 2.563 178.381 176.094 -0.461 0.000 1.051 116 V CA 1.853 63.828 62.300 -0.543 0.000 1.036 116 V CB -0.629 30.719 31.823 -0.792 0.000 0.654 116 V HN 0.183 nan 8.190 nan 0.000 0.451 117 S N -0.545 114.700 115.700 -0.759 0.000 2.370 117 S HA -0.300 4.199 4.470 0.049 0.000 0.226 117 S C 2.144 176.610 174.600 -0.224 0.000 1.033 117 S CA 2.278 60.113 58.200 -0.607 0.000 1.011 117 S CB -0.298 62.410 63.200 -0.819 0.000 0.852 117 S HN 0.641 nan 8.310 nan 0.000 0.457 118 K N 0.065 120.367 120.400 -0.164 0.000 2.057 118 K HA -0.055 4.294 4.320 0.049 0.000 0.207 118 K C 2.152 178.796 176.600 0.073 0.000 1.049 118 K CA 1.465 57.755 56.287 0.004 0.000 0.931 118 K CB -0.848 31.674 32.500 0.037 0.000 0.714 118 K HN 0.423 nan 8.250 nan 0.000 0.440 119 G N 1.292 110.092 108.800 -0.000 0.000 2.418 119 G HA2 -0.207 3.782 3.960 0.049 0.000 0.217 119 G HA3 -0.207 3.782 3.960 0.049 0.000 0.217 119 G C 1.506 176.443 174.900 0.063 0.000 1.158 119 G CA 0.892 45.998 45.100 0.010 0.000 0.771 119 G HN 0.280 nan 8.290 nan 0.000 0.545 120 I N -0.361 120.236 120.570 0.044 0.000 2.394 120 I HA -0.126 4.073 4.170 0.049 0.000 0.251 120 I C 2.396 178.621 176.117 0.180 0.000 1.136 120 I CA 1.089 62.450 61.300 0.103 0.000 1.425 120 I CB -0.389 37.660 38.000 0.082 0.000 1.079 120 I HN 0.312 nan 8.210 nan 0.000 0.425 121 H N 1.295 120.383 119.070 0.030 0.000 2.267 121 H HA -0.191 4.394 4.556 0.048 0.000 0.297 121 H C 2.432 177.841 175.328 0.134 0.000 1.080 121 H CA 1.954 58.035 56.048 0.055 0.000 1.278 121 H CB 0.144 29.886 29.762 -0.034 0.000 1.365 121 H HN 0.182 nan 8.280 nan 0.000 0.489 122 I N -0.181 120.509 120.570 0.200 0.000 2.315 122 I HA -0.213 3.987 4.170 0.049 0.000 0.248 122 I C 2.111 178.349 176.117 0.202 0.000 1.117 122 I CA 1.248 62.606 61.300 0.097 0.000 1.404 122 I CB -0.052 37.970 38.000 0.036 0.000 1.071 122 I HN 0.233 nan 8.210 nan 0.000 0.419 123 S N -0.362 115.465 115.700 0.213 0.000 2.492 123 S HA 0.296 4.795 4.470 0.049 0.000 0.218 123 S C 1.568 176.304 174.600 0.225 0.000 1.016 123 S CA 0.587 58.922 58.200 0.226 0.000 0.916 123 S CB 0.654 63.944 63.200 0.150 0.000 0.791 123 S HN 0.490 nan 8.310 nan 0.000 0.513 124 A N -0.033 122.917 122.820 0.217 0.000 2.008 124 A HA 0.353 4.702 4.320 0.049 0.000 0.201 124 A C 1.565 179.276 177.584 0.211 0.000 1.794 124 A CA -0.019 52.121 52.037 0.171 0.000 0.952 124 A CB -1.016 18.076 19.000 0.154 0.000 1.147 124 A HN 0.342 nan 8.150 nan 0.000 0.589 125 Y N 2.534 122.913 120.300 0.133 0.000 2.207 125 Y HA -0.245 4.334 4.550 0.048 0.000 0.287 125 Y C 2.710 178.705 175.900 0.158 0.000 1.156 125 Y CA 2.376 60.546 58.100 0.116 0.000 1.182 125 Y CB -0.093 38.404 38.460 0.061 0.000 0.979 125 Y HN 0.405 nan 8.280 nan 0.000 0.521 126 S N -1.070 114.836 115.700 0.343 0.000 2.465 126 S HA -0.295 4.205 4.470 0.049 0.000 0.241 126 S C 1.847 176.538 174.600 0.153 0.000 1.000 126 S CA 1.162 59.521 58.200 0.265 0.000 0.964 126 S CB -1.238 62.170 63.200 0.346 0.000 0.763 126 S HN 0.670 nan 8.310 nan 0.000 0.512 127 Y N 2.454 122.678 120.300 -0.127 0.000 2.200 127 Y HA 0.061 4.639 4.550 0.047 0.000 0.290 127 Y C 2.632 178.429 175.900 -0.171 0.000 1.137 127 Y CA 0.892 58.798 58.100 -0.323 0.000 1.163 127 Y CB -0.919 37.274 38.460 -0.446 0.000 0.988 127 Y HN 0.345 nan 8.280 nan 0.000 0.518 128 A N -0.999 121.724 122.820 -0.162 0.000 1.898 128 A HA -0.140 4.209 4.320 0.049 0.000 0.216 128 A C 2.400 179.813 177.584 -0.286 0.000 1.181 128 A CA 1.775 53.660 52.037 -0.253 0.000 0.620 128 A CB -1.097 17.728 19.000 -0.291 0.000 0.819 128 A HN 0.465 nan 8.150 nan 0.000 0.442 129 S N -0.121 115.395 115.700 -0.306 0.000 2.365 129 S HA -0.229 4.271 4.470 0.049 0.000 0.225 129 S C 2.038 176.579 174.600 -0.099 0.000 1.039 129 S CA 1.982 60.088 58.200 -0.156 0.000 1.033 129 S CB -0.444 62.753 63.200 -0.005 0.000 0.887 129 S HN 0.584 nan 8.310 nan 0.000 0.447 130 M N 0.849 120.394 119.600 -0.092 0.000 2.175 130 M HA -0.070 4.439 4.480 0.049 0.000 0.264 130 M C 2.506 178.710 176.300 -0.160 0.000 1.063 130 M CA 1.326 56.576 55.300 -0.083 0.000 1.119 130 M CB -0.558 32.028 32.600 -0.023 0.000 1.377 130 M HN 0.411 nan 8.290 nan 0.000 0.415 131 A N 0.557 123.224 122.820 -0.256 0.000 1.898 131 A HA -0.201 4.148 4.320 0.049 0.000 0.216 131 A C 2.133 179.601 177.584 -0.194 0.000 1.181 131 A CA 1.922 53.801 52.037 -0.264 0.000 0.620 131 A CB -0.639 18.167 19.000 -0.323 0.000 0.819 131 A HN 0.460 nan 8.150 nan 0.000 0.442 132 K N -0.168 120.142 120.400 -0.151 0.000 2.032 132 K HA -0.144 4.206 4.320 0.049 0.000 0.209 132 K C 2.097 178.643 176.600 -0.090 0.000 1.048 132 K CA 1.501 57.728 56.287 -0.100 0.000 0.927 132 K CB -0.365 32.091 32.500 -0.073 0.000 0.712 132 K HN 0.347 nan 8.250 nan 0.000 0.441 133 A N 0.644 123.416 122.820 -0.080 0.000 1.930 133 A HA -0.042 4.307 4.320 0.049 0.000 0.217 133 A C 1.986 179.522 177.584 -0.080 0.000 1.175 133 A CA 1.219 53.222 52.037 -0.056 0.000 0.627 133 A CB -0.247 18.734 19.000 -0.031 0.000 0.815 133 A HN 0.353 nan 8.150 nan 0.000 0.443 134 L N -1.391 119.760 121.223 -0.119 0.000 2.515 134 L HA 0.179 4.548 4.340 0.049 0.000 0.223 134 L C 2.157 178.907 176.870 -0.200 0.000 1.079 134 L CA -0.014 54.749 54.840 -0.128 0.000 0.857 134 L CB -0.195 41.799 42.059 -0.109 0.000 1.050 134 L HN 0.266 nan 8.230 nan 0.000 0.476 135 L N 0.792 121.829 121.223 -0.310 0.000 2.043 135 L HA -0.181 4.188 4.340 0.049 0.000 0.212 135 L C -0.340 176.178 176.870 -0.586 0.000 1.075 135 L CA 1.688 56.175 54.840 -0.589 0.000 0.752 135 L CB -1.452 40.043 42.059 -0.940 0.000 0.891 135 L HN 0.216 nan 8.230 nan 0.000 0.432 136 P HA -0.151 nan 4.420 nan 0.000 0.223 136 P C 0.934 178.215 177.300 -0.031 0.000 1.144 136 P CA 1.334 64.394 63.100 -0.066 0.000 0.783 136 P CB -0.116 31.580 31.700 -0.006 0.000 0.771 137 I N -6.735 113.789 120.570 -0.077 0.000 3.654 137 I HA 0.375 4.574 4.170 0.049 0.000 0.337 137 I C -0.035 176.052 176.117 -0.051 0.000 1.568 137 I CA -0.269 61.006 61.300 -0.041 0.000 1.115 137 I CB -0.263 37.717 38.000 -0.033 0.000 1.300 137 I HN -0.275 nan 8.210 nan 0.000 0.471 138 M N 1.302 120.859 119.600 -0.072 0.000 2.456 138 M HA 0.413 4.922 4.480 0.049 0.000 0.324 138 M C -0.551 175.750 176.300 0.002 0.000 1.124 138 M CA -0.299 54.968 55.300 -0.055 0.000 0.959 138 M CB 2.078 34.614 32.600 -0.107 0.000 1.692 138 M HN 0.206 nan 8.290 nan 0.000 0.444 139 N N 2.427 121.131 118.700 0.007 0.000 2.525 139 N HA 0.306 5.075 4.740 0.049 0.000 0.271 139 N C -2.519 173.012 175.510 0.034 0.000 1.194 139 N CA -1.235 51.828 53.050 0.023 0.000 0.964 139 N CB 0.582 39.075 38.487 0.009 0.000 1.126 139 N HN 0.287 nan 8.380 nan 0.000 0.452 140 P HA 0.001 nan 4.420 nan 0.000 0.266 140 P C 0.729 178.037 177.300 0.013 0.000 1.193 140 P CA 0.650 63.772 63.100 0.036 0.000 0.770 140 P CB 0.429 32.144 31.700 0.025 0.000 0.836 141 G N 0.858 109.662 108.800 0.008 0.000 2.179 141 G HA2 -0.185 3.805 3.960 0.049 0.000 0.260 141 G HA3 -0.185 3.805 3.960 0.049 0.000 0.260 141 G C 0.689 175.586 174.900 -0.005 0.000 0.977 141 G CA -0.033 45.062 45.100 -0.009 0.000 0.641 141 G HN 0.906 nan 8.290 nan 0.000 0.533 142 G N -0.598 108.205 108.800 0.005 0.000 2.684 142 G HA2 0.538 4.527 3.960 0.049 0.000 0.255 142 G HA3 0.538 4.527 3.960 0.049 0.000 0.255 142 G C 0.110 175.014 174.900 0.007 0.000 1.219 142 G CA 0.992 46.094 45.100 0.002 0.000 0.901 142 G HN 1.452 nan 8.290 nan 0.000 0.548 143 S N -1.036 114.669 115.700 0.008 0.000 2.603 143 S HA 0.524 5.024 4.470 0.049 0.000 0.274 143 S C -0.841 173.775 174.600 0.027 0.000 1.168 143 S CA -0.738 57.477 58.200 0.024 0.000 0.963 143 S CB 0.690 63.910 63.200 0.034 0.000 1.078 143 S HN 0.468 nan 8.310 nan 0.000 0.477 144 I N 4.278 124.871 120.570 0.040 0.000 2.404 144 I HA 0.594 4.793 4.170 0.049 0.000 0.293 144 I C -0.814 175.394 176.117 0.152 0.000 0.992 144 I CA -0.886 60.446 61.300 0.053 0.000 1.149 144 I CB 1.985 39.965 38.000 -0.033 0.000 1.315 144 I HN 0.332 nan 8.210 nan 0.000 0.446 145 V N 4.667 124.693 119.914 0.186 0.000 2.588 145 V HA 0.753 4.903 4.120 0.049 0.000 0.304 145 V C 0.283 176.553 176.094 0.293 0.000 1.042 145 V CA -0.490 61.930 62.300 0.200 0.000 0.877 145 V CB 1.759 33.654 31.823 0.121 0.000 0.996 145 V HN 0.899 nan 8.190 nan 0.000 0.425 146 G N 3.748 112.665 108.800 0.196 0.000 2.511 146 G HA2 0.726 4.715 3.960 0.049 0.000 0.318 146 G HA3 0.726 4.715 3.960 0.049 0.000 0.318 146 G C -0.944 173.980 174.900 0.040 0.000 1.210 146 G CA -0.876 44.301 45.100 0.128 0.000 0.969 146 G HN 0.383 nan 8.290 nan 0.000 0.484 147 M N 1.338 121.004 119.600 0.111 0.000 2.238 147 M HA 0.431 4.940 4.480 0.049 0.000 0.350 147 M C -1.052 175.289 176.300 0.067 0.000 1.138 147 M CA -0.928 54.425 55.300 0.088 0.000 1.040 147 M CB 1.344 34.023 32.600 0.132 0.000 1.639 147 M HN 0.554 nan 8.290 nan 0.000 0.451 148 D N 1.496 121.920 120.400 0.040 0.000 2.477 148 D HA 0.622 5.291 4.640 0.049 0.000 0.234 148 D C -1.955 174.440 176.300 0.159 0.000 1.048 148 D CA -0.299 53.732 54.000 0.053 0.000 0.959 148 D CB 2.011 42.763 40.800 -0.079 0.000 1.408 148 D HN 0.457 nan 8.370 nan 0.000 0.496 149 F N 1.447 121.408 119.950 0.018 0.000 2.536 149 F HA 0.221 4.780 4.527 0.054 0.000 0.322 149 F C -0.562 175.246 175.800 0.013 0.000 1.144 149 F CA -1.033 56.943 58.000 -0.040 0.000 0.924 149 F CB 1.377 40.286 39.000 -0.150 0.000 1.181 149 F HN 0.146 nan 8.300 nan 0.000 0.438 150 D N 8.279 128.413 120.400 -0.443 0.000 2.536 150 D HA 0.009 4.678 4.640 0.049 0.000 0.260 150 D C -1.930 174.272 176.300 -0.163 0.000 1.270 150 D CA -0.929 52.941 54.000 -0.217 0.000 0.934 150 D CB 0.948 41.663 40.800 -0.142 0.000 1.129 150 D HN 0.258 nan 8.370 nan 0.000 0.533 151 P HA 0.072 nan 4.420 nan 0.000 0.269 151 P C 0.630 177.956 177.300 0.043 0.000 1.478 151 P CA -0.124 63.024 63.100 0.081 0.000 1.045 151 P CB 0.062 31.856 31.700 0.156 0.000 1.512 152 S N -0.652 115.056 115.700 0.014 0.000 2.474 152 S HA 0.005 4.504 4.470 0.049 0.000 0.235 152 S C 0.977 175.571 174.600 -0.010 0.000 0.997 152 S CA 0.277 58.483 58.200 0.010 0.000 0.949 152 S CB -0.426 62.780 63.200 0.010 0.000 0.766 152 S HN 0.136 nan 8.310 nan 0.000 0.517 153 R N 0.091 120.579 120.500 -0.020 0.000 2.744 153 R HA 0.735 5.104 4.340 0.049 0.000 0.279 153 R C -0.676 175.611 176.300 -0.023 0.000 0.977 153 R CA -0.391 55.689 56.100 -0.033 0.000 0.906 153 R CB 1.926 32.196 30.300 -0.050 0.000 1.197 153 R HN 0.241 nan 8.270 nan 0.000 0.463 154 A N 3.004 125.795 122.820 -0.048 0.000 2.287 154 A HA 0.719 5.068 4.320 0.049 0.000 0.273 154 A C -0.011 177.553 177.584 -0.032 0.000 1.091 154 A CA -0.333 51.667 52.037 -0.062 0.000 0.817 154 A CB 0.525 19.436 19.000 -0.149 0.000 1.069 154 A HN 0.803 nan 8.150 nan 0.000 0.492 155 M N -0.849 118.747 119.600 -0.007 0.000 2.682 155 M HA 0.593 5.102 4.480 0.049 0.000 0.272 155 M C -3.053 173.265 176.300 0.029 0.000 1.232 155 M CA -1.751 53.566 55.300 0.028 0.000 0.849 155 M CB 0.870 33.526 32.600 0.095 0.000 1.695 155 M HN 0.282 nan 8.290 nan 0.000 0.481 156 P HA 0.371 nan 4.420 nan 0.000 0.268 156 P C 0.409 177.764 177.300 0.091 0.000 1.208 156 P CA 1.263 64.387 63.100 0.039 0.000 0.777 156 P CB 0.754 32.477 31.700 0.038 0.000 0.875 157 A N 0.926 123.798 122.820 0.087 0.000 2.624 157 A HA -0.352 3.997 4.320 0.049 0.000 0.235 157 A C 1.637 179.331 177.584 0.183 0.000 0.588 157 A CA 1.720 53.827 52.037 0.117 0.000 1.172 157 A CB -2.810 16.251 19.000 0.101 0.000 1.370 157 A HN 0.549 nan 8.150 nan 0.000 0.695 158 Y N 1.187 121.517 120.300 0.051 0.000 2.395 158 Y HA 0.083 4.664 4.550 0.051 0.000 0.293 158 Y C 1.437 177.391 175.900 0.090 0.000 1.123 158 Y CA 1.480 59.618 58.100 0.065 0.000 1.227 158 Y CB -0.092 38.439 38.460 0.119 0.000 1.012 158 Y HN 0.713 nan 8.280 nan 0.000 0.552 159 N N -1.517 117.261 118.700 0.130 0.000 1.194 159 N HA -0.381 4.388 4.740 0.049 0.000 0.131 159 N C 0.758 176.317 175.510 0.081 0.000 0.688 159 N CA 2.176 55.295 53.050 0.115 0.000 0.927 159 N CB -1.716 36.903 38.487 0.220 0.000 1.224 159 N HN 0.451 nan 8.380 nan 0.000 0.529 160 W N 0.123 121.504 121.300 0.135 0.000 2.595 160 W HA 0.166 4.854 4.660 0.046 0.000 0.257 160 W C 2.471 178.929 176.519 -0.101 0.000 1.267 160 W CA 0.562 57.933 57.345 0.043 0.000 1.300 160 W CB -0.266 29.136 29.460 -0.096 0.000 1.120 160 W HN 0.394 nan 8.180 nan 0.000 0.618 161 M N 0.263 119.784 119.600 -0.133 0.000 2.229 161 M HA -0.142 4.367 4.480 0.049 0.000 0.264 161 M C 1.921 177.995 176.300 -0.378 0.000 1.063 161 M CA 1.905 56.947 55.300 -0.431 0.000 1.114 161 M CB -0.921 31.104 32.600 -0.958 0.000 1.387 161 M HN -0.176 nan 8.290 nan 0.000 0.420 162 T N -0.723 113.683 114.554 -0.247 0.000 2.720 162 T HA -0.129 4.250 4.350 0.049 0.000 0.268 162 T C 1.850 176.627 174.700 0.128 0.000 1.037 162 T CA 1.763 63.966 62.100 0.171 0.000 1.144 162 T CB -0.746 68.259 68.868 0.228 0.000 0.864 162 T HN 0.254 nan 8.240 nan 0.000 0.444 163 V N 1.708 121.685 119.914 0.104 0.000 2.358 163 V HA -0.124 4.025 4.120 0.049 0.000 0.246 163 V C 2.953 179.148 176.094 0.170 0.000 1.047 163 V CA 1.542 63.934 62.300 0.154 0.000 1.035 163 V CB -1.258 30.711 31.823 0.243 0.000 0.658 163 V HN 0.557 nan 8.190 nan 0.000 0.452 164 A N -0.268 122.644 122.820 0.153 0.000 1.902 164 A HA -0.181 4.168 4.320 0.049 0.000 0.217 164 A C 2.288 179.944 177.584 0.119 0.000 1.181 164 A CA 1.529 53.643 52.037 0.129 0.000 0.623 164 A CB -0.375 18.678 19.000 0.090 0.000 0.818 164 A HN 0.401 nan 8.150 nan 0.000 0.443 165 K N 0.348 120.827 120.400 0.133 0.000 2.057 165 K HA -0.051 4.298 4.320 0.049 0.000 0.207 165 K C 2.276 178.941 176.600 0.109 0.000 1.049 165 K CA 1.444 57.820 56.287 0.148 0.000 0.931 165 K CB -0.834 31.822 32.500 0.259 0.000 0.714 165 K HN 0.445 nan 8.250 nan 0.000 0.440 166 S N 1.314 117.083 115.700 0.116 0.000 2.374 166 S HA -0.185 4.314 4.470 0.049 0.000 0.227 166 S C 2.122 176.775 174.600 0.089 0.000 1.037 166 S CA 1.435 59.691 58.200 0.093 0.000 1.024 166 S CB -0.290 62.967 63.200 0.094 0.000 0.861 166 S HN 0.472 nan 8.310 nan 0.000 0.456 167 A N 1.351 124.234 122.820 0.105 0.000 1.877 167 A HA -0.070 4.279 4.320 0.049 0.000 0.216 167 A C 2.130 179.764 177.584 0.082 0.000 1.186 167 A CA 1.551 53.651 52.037 0.105 0.000 0.620 167 A CB -0.791 18.284 19.000 0.126 0.000 0.822 167 A HN 0.428 nan 8.150 nan 0.000 0.443 168 L N 0.298 121.556 121.223 0.059 0.000 2.042 168 L HA -0.192 4.177 4.340 0.049 0.000 0.210 168 L C 2.147 178.984 176.870 -0.056 0.000 1.076 168 L CA 2.534 57.367 54.840 -0.012 0.000 0.749 168 L CB -0.725 41.310 42.059 -0.040 0.000 0.893 168 L HN 0.542 nan 8.230 nan 0.000 0.432 169 E N -1.231 118.957 120.200 -0.020 0.000 2.110 169 E HA -0.212 4.167 4.350 0.049 0.000 0.193 169 E C 2.248 178.863 176.600 0.026 0.000 0.988 169 E CA 1.286 57.670 56.400 -0.027 0.000 0.804 169 E CB -0.199 29.500 29.700 -0.001 0.000 0.745 169 E HN 0.555 nan 8.360 nan 0.000 0.458 170 S N 0.170 115.916 115.700 0.077 0.000 2.371 170 S HA -0.107 4.392 4.470 0.049 0.000 0.224 170 S C 2.154 176.893 174.600 0.231 0.000 1.029 170 S CA 0.686 58.980 58.200 0.155 0.000 0.978 170 S CB -0.063 63.234 63.200 0.161 0.000 0.833 170 S HN 0.054 nan 8.310 nan 0.000 0.466 171 V N 2.766 122.777 119.914 0.161 0.000 2.287 171 V HA -0.208 3.941 4.120 0.049 0.000 0.248 171 V C 2.439 178.665 176.094 0.221 0.000 1.053 171 V CA 2.266 64.677 62.300 0.185 0.000 1.027 171 V CB -1.196 30.703 31.823 0.127 0.000 0.646 171 V HN 0.635 nan 8.190 nan 0.000 0.447 172 N N 0.396 119.154 118.700 0.097 0.000 2.137 172 N HA -0.221 4.548 4.740 0.049 0.000 0.190 172 N C 1.928 177.508 175.510 0.116 0.000 1.017 172 N CA 1.739 54.842 53.050 0.088 0.000 0.859 172 N CB -0.229 38.168 38.487 -0.150 0.000 1.002 172 N HN 0.429 nan 8.380 nan 0.000 0.428 173 R N -1.324 119.224 120.500 0.080 0.000 2.096 173 R HA -0.072 4.297 4.340 0.049 0.000 0.235 173 R C 1.769 178.009 176.300 -0.099 0.000 1.127 173 R CA 1.374 57.461 56.100 -0.022 0.000 0.968 173 R CB -0.392 29.863 30.300 -0.075 0.000 0.861 173 R HN 0.315 nan 8.270 nan 0.000 0.440 174 F N -0.160 119.818 119.950 0.047 0.000 2.234 174 F HA -0.103 4.453 4.527 0.049 0.000 0.296 174 F C 2.329 178.158 175.800 0.048 0.000 1.089 174 F CA 0.681 58.707 58.000 0.044 0.000 1.343 174 F CB -0.302 38.721 39.000 0.039 0.000 1.040 174 F HN -0.245 nan 8.300 nan 0.000 0.498 175 V N 0.082 120.135 119.914 0.233 0.000 2.392 175 V HA -0.336 3.813 4.120 0.049 0.000 0.249 175 V C 2.596 178.752 176.094 0.104 0.000 1.059 175 V CA 1.768 64.156 62.300 0.146 0.000 1.051 175 V CB -1.357 30.569 31.823 0.171 0.000 0.658 175 V HN 0.360 nan 8.190 nan 0.000 0.455 176 A N 0.078 122.953 122.820 0.092 0.000 1.940 176 A HA -0.264 4.085 4.320 0.049 0.000 0.219 176 A C 2.372 179.978 177.584 0.037 0.000 1.176 176 A CA 2.046 54.114 52.037 0.051 0.000 0.631 176 A CB -0.495 18.517 19.000 0.021 0.000 0.814 176 A HN 0.544 nan 8.150 nan 0.000 0.446 177 R N -0.586 119.925 120.500 0.018 0.000 2.081 177 R HA -0.100 4.269 4.340 0.049 0.000 0.235 177 R C 2.089 178.430 176.300 0.069 0.000 1.131 177 R CA 1.374 57.485 56.100 0.019 0.000 0.960 177 R CB -0.248 30.048 30.300 -0.008 0.000 0.856 177 R HN 0.491 nan 8.270 nan 0.000 0.436 178 E N 0.700 120.962 120.200 0.103 0.000 2.047 178 E HA -0.109 4.270 4.350 0.049 0.000 0.191 178 E C 2.061 178.784 176.600 0.204 0.000 0.987 178 E CA 1.354 57.839 56.400 0.142 0.000 0.799 178 E CB -0.344 29.434 29.700 0.130 0.000 0.752 178 E HN 0.327 nan 8.360 nan 0.000 0.449 179 A N 1.244 124.149 122.820 0.143 0.000 1.933 179 A HA -0.085 4.264 4.320 0.049 0.000 0.218 179 A C 2.474 180.168 177.584 0.183 0.000 1.175 179 A CA 1.859 53.985 52.037 0.148 0.000 0.628 179 A CB -1.091 17.940 19.000 0.052 0.000 0.814 179 A HN 0.332 nan 8.150 nan 0.000 0.444 180 G N -0.120 108.747 108.800 0.111 0.000 2.462 180 G HA2 -0.235 3.754 3.960 0.049 0.000 0.220 180 G HA3 -0.235 3.754 3.960 0.049 0.000 0.220 180 G C 1.554 176.490 174.900 0.060 0.000 1.121 180 G CA 1.074 46.217 45.100 0.071 0.000 0.758 180 G HN 0.626 nan 8.290 nan 0.000 0.559 181 K N -0.752 119.683 120.400 0.058 0.000 2.280 181 K HA -0.040 4.309 4.320 0.049 0.000 0.202 181 K C 1.397 177.885 176.600 -0.185 0.000 1.047 181 K CA 0.830 57.065 56.287 -0.086 0.000 0.942 181 K CB -0.132 32.266 32.500 -0.170 0.000 0.739 181 K HN 0.509 nan 8.250 nan 0.000 0.457 182 Y N -0.509 119.788 120.300 -0.006 0.000 2.458 182 Y HA 0.210 4.790 4.550 0.049 0.000 0.256 182 Y C 1.246 177.140 175.900 -0.010 0.000 1.159 182 Y CA 0.042 58.137 58.100 -0.008 0.000 1.261 182 Y CB 0.975 39.429 38.460 -0.010 0.000 1.119 182 Y HN 0.148 nan 8.280 nan 0.000 0.524 183 G N 0.746 109.615 108.800 0.115 0.000 2.160 183 G HA2 -0.237 3.752 3.960 0.049 0.000 0.244 183 G HA3 -0.237 3.752 3.960 0.049 0.000 0.244 183 G C -0.403 174.535 174.900 0.064 0.000 1.022 183 G CA 0.240 45.378 45.100 0.064 0.000 0.741 183 G HN 0.135 nan 8.290 nan 0.000 0.508 184 V N 0.031 119.997 119.914 0.086 0.000 2.581 184 V HA 0.641 4.790 4.120 0.049 0.000 0.303 184 V C 0.825 176.945 176.094 0.043 0.000 1.041 184 V CA -0.927 61.405 62.300 0.052 0.000 0.907 184 V CB 1.730 33.573 31.823 0.033 0.000 0.994 184 V HN 0.412 nan 8.190 nan 0.000 0.442 185 R N 1.583 122.103 120.500 0.033 0.000 2.500 185 R HA 0.674 5.043 4.340 0.049 0.000 0.277 185 R C -0.384 175.947 176.300 0.051 0.000 1.026 185 R CA -0.261 55.862 56.100 0.039 0.000 1.058 185 R CB 1.551 31.872 30.300 0.035 0.000 1.078 185 R HN 0.683 nan 8.270 nan 0.000 0.509 186 S N 1.491 117.232 115.700 0.069 0.000 2.672 186 S HA 0.470 4.969 4.470 0.049 0.000 0.291 186 S C -1.313 173.352 174.600 0.108 0.000 1.145 186 S CA -0.781 57.493 58.200 0.123 0.000 1.013 186 S CB 0.468 63.761 63.200 0.156 0.000 1.017 186 S HN 0.617 nan 8.310 nan 0.000 0.487 187 N N 2.976 121.741 118.700 0.109 0.000 2.732 187 N HA 0.538 5.307 4.740 0.049 0.000 0.259 187 N C -1.643 173.854 175.510 -0.022 0.000 1.402 187 N CA -0.628 52.438 53.050 0.027 0.000 0.829 187 N CB 1.626 40.125 38.487 0.020 0.000 1.495 187 N HN 0.472 nan 8.380 nan 0.000 0.511 188 L N 0.853 122.016 121.223 -0.099 0.000 2.334 188 L HA 0.614 4.983 4.340 0.049 0.000 0.273 188 L C -0.418 176.372 176.870 -0.133 0.000 1.013 188 L CA -1.075 53.679 54.840 -0.144 0.000 0.816 188 L CB 2.139 44.067 42.059 -0.218 0.000 1.278 188 L HN 0.108 nan 8.230 nan 0.000 0.431 189 V N 1.913 121.772 119.914 -0.092 0.000 2.347 189 V HA 0.466 4.615 4.120 0.049 0.000 0.280 189 V C 0.300 176.321 176.094 -0.121 0.000 1.021 189 V CA -0.549 61.694 62.300 -0.096 0.000 0.847 189 V CB 1.505 33.327 31.823 -0.001 0.000 0.990 189 V HN 0.832 nan 8.190 nan 0.000 0.444 190 A N 4.849 127.512 122.820 -0.261 0.000 2.316 190 A HA 0.789 5.138 4.320 0.049 0.000 0.311 190 A C 0.479 178.022 177.584 -0.068 0.000 1.339 190 A CA -0.075 51.825 52.037 -0.228 0.000 0.960 190 A CB 0.197 18.872 19.000 -0.543 0.000 1.152 190 A HN 1.138 nan 8.150 nan 0.000 0.547 191 A N 2.551 125.399 122.820 0.046 0.000 2.293 191 A HA 0.744 5.093 4.320 0.049 0.000 0.302 191 A C 0.866 178.449 177.584 -0.002 0.000 1.119 191 A CA 0.111 52.205 52.037 0.094 0.000 0.823 191 A CB 0.412 19.509 19.000 0.162 0.000 1.097 191 A HN 1.360 nan 8.150 nan 0.000 0.491 192 G N 0.199 108.788 108.800 -0.351 0.000 2.621 192 G HA2 0.524 4.513 3.960 0.049 0.000 0.271 192 G HA3 0.524 4.513 3.960 0.049 0.000 0.271 192 G C -2.540 172.073 174.900 -0.479 0.000 1.236 192 G CA -1.280 43.182 45.100 -1.064 0.000 0.958 192 G HN 0.587 nan 8.290 nan 0.000 0.512 193 P HA 0.246 nan 4.420 nan 0.000 0.271 193 P C -0.722 176.653 177.300 0.125 0.000 1.220 193 P CA 0.153 63.077 63.100 -0.293 0.000 0.768 193 P CB 1.176 32.633 31.700 -0.406 0.000 0.848 194 I N 3.329 123.912 120.570 0.022 0.000 2.582 194 I HA 0.287 4.487 4.170 0.049 0.000 0.292 194 I C 0.923 177.028 176.117 -0.020 0.000 1.066 194 I CA -1.029 60.286 61.300 0.025 0.000 1.053 194 I CB 2.186 40.206 38.000 0.034 0.000 1.241 194 I HN 0.234 nan 8.210 nan 0.000 0.421 195 R N 3.497 123.981 120.500 -0.027 0.000 2.853 195 R HA 0.204 4.573 4.340 0.049 0.000 0.238 195 R C 0.263 176.557 176.300 -0.012 0.000 1.538 195 R CA -0.051 56.036 56.100 -0.022 0.000 1.166 195 R CB -0.156 30.129 30.300 -0.025 0.000 1.201 195 R HN 0.728 nan 8.270 nan 0.000 0.606 196 T N -1.978 112.574 114.554 -0.003 0.000 2.919 196 T HA 0.186 4.565 4.350 0.049 0.000 0.282 196 T C 1.039 175.748 174.700 0.016 0.000 1.020 196 T CA -1.016 61.093 62.100 0.016 0.000 0.994 196 T CB 1.049 69.936 68.868 0.032 0.000 1.180 196 T HN 0.238 nan 8.240 nan 0.000 0.566 197 L N 1.207 122.445 121.223 0.025 0.000 2.042 197 L HA 0.108 4.477 4.340 0.049 0.000 0.210 197 L C 2.781 179.676 176.870 0.043 0.000 1.076 197 L CA 2.511 57.368 54.840 0.030 0.000 0.749 197 L CB -1.470 40.609 42.059 0.034 0.000 0.893 197 L HN 0.922 nan 8.230 nan 0.000 0.432 198 A N -0.869 121.983 122.820 0.054 0.000 1.902 198 A HA -0.274 4.075 4.320 0.049 0.000 0.217 198 A C 2.333 179.936 177.584 0.031 0.000 1.181 198 A CA 2.198 54.272 52.037 0.061 0.000 0.623 198 A CB -0.720 18.323 19.000 0.072 0.000 0.818 198 A HN 0.583 nan 8.150 nan 0.000 0.443 199 M N 1.101 120.705 119.600 0.008 0.000 2.065 199 M HA -0.167 4.342 4.480 0.049 0.000 0.259 199 M C 2.266 178.565 176.300 -0.002 0.000 1.069 199 M CA 2.885 58.175 55.300 -0.017 0.000 1.110 199 M CB -0.509 32.068 32.600 -0.038 0.000 1.328 199 M HN 0.494 nan 8.290 nan 0.000 0.405 200 S N -0.494 115.210 115.700 0.006 0.000 2.425 200 S HA 0.202 4.702 4.470 0.049 0.000 0.225 200 S C 2.007 176.618 174.600 0.019 0.000 1.024 200 S CA 0.601 58.807 58.200 0.010 0.000 0.951 200 S CB -0.790 62.414 63.200 0.007 0.000 0.796 200 S HN 0.561 nan 8.310 nan 0.000 0.498 201 A N 1.298 124.135 122.820 0.029 0.000 1.924 201 A HA 0.433 4.782 4.320 0.049 0.000 0.211 201 A C 2.103 179.715 177.584 0.047 0.000 1.198 201 A CA 0.574 52.636 52.037 0.040 0.000 0.657 201 A CB -0.417 18.614 19.000 0.052 0.000 0.852 201 A HN 0.515 nan 8.150 nan 0.000 0.454 202 I N -0.911 119.686 120.570 0.046 0.000 2.364 202 I HA -0.077 4.122 4.170 0.049 0.000 0.241 202 I C 2.278 178.402 176.117 0.012 0.000 1.082 202 I CA 0.711 62.027 61.300 0.027 0.000 1.401 202 I CB -0.347 37.663 38.000 0.017 0.000 1.126 202 I HN 0.098 nan 8.210 nan 0.000 0.429 203 V N 1.184 121.108 119.914 0.017 0.000 2.244 203 V HA -0.145 4.004 4.120 0.049 0.000 0.244 203 V C 2.624 178.732 176.094 0.023 0.000 1.042 203 V CA 2.208 64.523 62.300 0.025 0.000 1.006 203 V CB -1.532 30.304 31.823 0.023 0.000 0.641 203 V HN 0.559 nan 8.190 nan 0.000 0.446 204 G N 0.240 109.050 108.800 0.017 0.000 2.469 204 G HA2 -0.205 3.785 3.960 0.049 0.000 0.219 204 G HA3 -0.205 3.785 3.960 0.049 0.000 0.219 204 G C 1.631 176.543 174.900 0.021 0.000 1.150 204 G CA 1.067 46.177 45.100 0.017 0.000 0.763 204 G HN 0.613 nan 8.290 nan 0.000 0.561 205 G N 0.723 109.537 108.800 0.022 0.000 2.450 205 G HA2 0.084 4.074 3.960 0.049 0.000 0.220 205 G HA3 0.084 4.074 3.960 0.049 0.000 0.220 205 G C 1.789 176.703 174.900 0.023 0.000 1.130 205 G CA 1.395 46.509 45.100 0.024 0.000 0.760 205 G HN 0.712 nan 8.290 nan 0.000 0.557 206 A N -0.237 122.597 122.820 0.023 0.000 2.195 206 A HA 0.425 4.774 4.320 0.049 0.000 0.210 206 A C 1.925 179.528 177.584 0.031 0.000 1.165 206 A CA 0.207 52.259 52.037 0.025 0.000 0.806 206 A CB 0.003 19.015 19.000 0.020 0.000 0.847 206 A HN 0.267 nan 8.150 nan 0.000 0.482 207 L N -1.029 120.212 121.223 0.030 0.000 2.554 207 L HA 0.144 4.513 4.340 0.049 0.000 0.226 207 L C 1.773 178.660 176.870 0.028 0.000 1.137 207 L CA 1.469 56.328 54.840 0.032 0.000 0.863 207 L CB -1.699 40.378 42.059 0.031 0.000 0.985 207 L HN 0.577 nan 8.230 nan 0.000 0.451 208 G N 0.514 109.330 108.800 0.025 0.000 2.591 208 G HA2 -0.395 3.594 3.960 0.049 0.000 0.298 208 G HA3 -0.395 3.594 3.960 0.049 0.000 0.298 208 G C 1.014 175.926 174.900 0.021 0.000 1.195 208 G CA 0.537 45.650 45.100 0.023 0.000 0.989 208 G HN 0.315 nan 8.290 nan 0.000 0.551 209 E N 0.274 120.486 120.200 0.020 0.000 2.016 209 E HA 0.001 4.380 4.350 0.049 0.000 0.190 209 E C 1.925 178.536 176.600 0.018 0.000 0.985 209 E CA 0.978 57.389 56.400 0.018 0.000 0.802 209 E CB -0.081 29.629 29.700 0.017 0.000 0.762 209 E HN 0.493 nan 8.360 nan 0.000 0.448 210 E N 0.475 120.687 120.200 0.019 0.000 2.416 210 E HA 0.057 4.436 4.350 0.049 0.000 0.189 210 E C 1.356 177.969 176.600 0.021 0.000 1.091 210 E CA 0.027 56.439 56.400 0.019 0.000 0.889 210 E CB 0.404 30.116 29.700 0.019 0.000 1.015 210 E HN 0.205 nan 8.360 nan 0.000 0.479 211 A N 1.047 123.879 122.820 0.021 0.000 1.927 211 A HA -0.208 4.141 4.320 0.049 0.000 0.220 211 A C 2.344 179.940 177.584 0.020 0.000 1.185 211 A CA 2.058 54.108 52.037 0.022 0.000 0.639 211 A CB -0.980 18.032 19.000 0.020 0.000 0.820 211 A HN 0.398 nan 8.150 nan 0.000 0.451 212 G N -0.920 107.891 108.800 0.018 0.000 2.433 212 G HA2 0.012 4.001 3.960 0.049 0.000 0.216 212 G HA3 0.012 4.001 3.960 0.049 0.000 0.216 212 G C 1.780 176.692 174.900 0.020 0.000 1.186 212 G CA 1.560 46.670 45.100 0.017 0.000 0.779 212 G HN 0.898 nan 8.290 nan 0.000 0.543 213 A N -0.394 122.439 122.820 0.021 0.000 1.930 213 A HA 0.004 4.353 4.320 0.049 0.000 0.217 213 A C 2.348 179.950 177.584 0.030 0.000 1.175 213 A CA 1.686 53.738 52.037 0.024 0.000 0.627 213 A CB -0.268 18.745 19.000 0.022 0.000 0.815 213 A HN 0.315 nan 8.150 nan 0.000 0.443 214 Q N -0.584 119.234 119.800 0.030 0.000 2.297 214 Q HA 0.052 4.421 4.340 0.049 0.000 0.204 214 Q C 1.916 177.941 176.000 0.042 0.000 0.962 214 Q CA 0.796 56.621 55.803 0.036 0.000 0.879 214 Q CB -0.166 28.592 28.738 0.034 0.000 0.947 214 Q HN 0.780 nan 8.270 nan 0.000 0.462 215 I N 0.243 120.834 120.570 0.035 0.000 2.500 215 I HA -0.230 3.970 4.170 0.049 0.000 0.252 215 I C 2.315 178.461 176.117 0.048 0.000 1.142 215 I CA 0.624 61.944 61.300 0.034 0.000 1.451 215 I CB 0.049 38.059 38.000 0.018 0.000 1.093 215 I HN 0.103 nan 8.210 nan 0.000 0.430 216 Q N 1.007 120.834 119.800 0.044 0.000 2.119 216 Q HA -0.181 4.188 4.340 0.049 0.000 0.201 216 Q C 2.080 178.121 176.000 0.067 0.000 0.972 216 Q CA 1.590 57.424 55.803 0.051 0.000 0.847 216 Q CB -0.393 28.369 28.738 0.039 0.000 0.903 216 Q HN 0.431 nan 8.270 nan 0.000 0.433 217 L N -0.393 120.868 121.223 0.063 0.000 2.012 217 L HA -0.186 4.183 4.340 0.049 0.000 0.210 217 L C 2.146 179.078 176.870 0.104 0.000 1.073 217 L CA 1.538 56.421 54.840 0.071 0.000 0.748 217 L CB -0.582 41.512 42.059 0.058 0.000 0.891 217 L HN 0.408 nan 8.230 nan 0.000 0.431 218 L N -0.259 121.031 121.223 0.112 0.000 2.012 218 L HA -0.265 4.104 4.340 0.049 0.000 0.210 218 L C 2.453 179.457 176.870 0.225 0.000 1.073 218 L CA 2.350 57.290 54.840 0.166 0.000 0.748 218 L CB -0.686 41.444 42.059 0.119 0.000 0.891 218 L HN 0.515 nan 8.230 nan 0.000 0.431 219 E N -0.463 119.841 120.200 0.174 0.000 2.038 219 E HA -0.282 4.097 4.350 0.049 0.000 0.195 219 E C 2.015 178.760 176.600 0.242 0.000 1.000 219 E CA 1.821 58.352 56.400 0.219 0.000 0.803 219 E CB -0.242 29.545 29.700 0.145 0.000 0.750 219 E HN 0.675 nan 8.360 nan 0.000 0.448 220 E N -0.340 119.959 120.200 0.165 0.000 2.051 220 E HA -0.154 4.225 4.350 0.049 0.000 0.192 220 E C 2.108 178.796 176.600 0.147 0.000 0.991 220 E CA 1.025 57.507 56.400 0.136 0.000 0.799 220 E CB -0.339 29.414 29.700 0.089 0.000 0.748 220 E HN 0.478 nan 8.360 nan 0.000 0.449 221 G N 0.703 109.590 108.800 0.146 0.000 2.422 221 G HA2 -0.248 3.741 3.960 0.049 0.000 0.218 221 G HA3 -0.248 3.741 3.960 0.049 0.000 0.218 221 G C 1.170 176.141 174.900 0.119 0.000 1.146 221 G CA 0.327 45.491 45.100 0.107 0.000 0.769 221 G HN 0.285 nan 8.290 nan 0.000 0.547 222 W N 1.394 122.718 121.300 0.040 0.000 2.379 222 W HA -0.068 4.622 4.660 0.050 0.000 0.307 222 W C 2.029 178.594 176.519 0.076 0.000 1.200 222 W CA 1.662 59.014 57.345 0.011 0.000 1.297 222 W CB -0.292 29.154 29.460 -0.024 0.000 1.140 222 W HN 0.379 nan 8.180 nan 0.000 0.507 223 D N -0.161 120.491 120.400 0.420 0.000 2.178 223 D HA -0.221 4.448 4.640 0.049 0.000 0.201 223 D C 2.065 178.464 176.300 0.164 0.000 0.980 223 D CA 1.601 55.803 54.000 0.337 0.000 0.842 223 D CB -0.142 40.831 40.800 0.288 0.000 0.948 223 D HN 0.204 nan 8.370 nan 0.000 0.472 224 Q N -0.531 119.329 119.800 0.099 0.000 2.083 224 Q HA -0.050 4.319 4.340 0.049 0.000 0.198 224 Q C 2.317 178.303 176.000 -0.023 0.000 0.969 224 Q CA 0.867 56.690 55.803 0.033 0.000 0.838 224 Q CB 0.010 28.759 28.738 0.019 0.000 0.900 224 Q HN 0.183 nan 8.270 nan 0.000 0.436 225 R N 0.361 120.807 120.500 -0.089 0.000 2.090 225 R HA 0.059 4.429 4.340 0.049 0.000 0.228 225 R C 0.193 176.395 176.300 -0.163 0.000 1.110 225 R CA 0.565 56.559 56.100 -0.177 0.000 0.973 225 R CB -0.003 30.096 30.300 -0.334 0.000 0.869 225 R HN 0.096 nan 8.270 nan 0.000 0.440 226 A N 1.550 124.300 122.820 -0.116 0.000 2.484 226 A HA 0.153 4.502 4.320 0.049 0.000 0.268 226 A C -1.862 175.740 177.584 0.031 0.000 1.114 226 A CA -1.125 50.904 52.037 -0.013 0.000 0.780 226 A CB 0.283 19.386 19.000 0.171 0.000 1.061 226 A HN 0.136 nan 8.150 nan 0.000 0.505 227 P HA -0.168 nan 4.420 nan 0.000 0.218 227 P C 0.894 178.222 177.300 0.046 0.000 1.148 227 P CA 1.317 64.424 63.100 0.011 0.000 0.822 227 P CB -0.034 31.660 31.700 -0.009 0.000 0.784 228 I N -6.084 114.536 120.570 0.083 0.000 3.914 228 I HA 0.489 4.688 4.170 0.049 0.000 0.333 228 I C 0.707 176.905 176.117 0.136 0.000 1.449 228 I CA -0.357 61.002 61.300 0.097 0.000 1.135 228 I CB -0.499 37.562 38.000 0.103 0.000 1.073 228 I HN -0.075 nan 8.210 nan 0.000 0.401 229 G N 1.279 110.178 108.800 0.166 0.000 2.829 229 G HA2 -0.259 3.730 3.960 0.049 0.000 0.628 229 G HA3 -0.259 3.730 3.960 0.049 0.000 0.628 229 G C -1.283 173.852 174.900 0.391 0.000 1.412 229 G CA -0.139 45.092 45.100 0.218 0.000 0.864 229 G HN 0.538 nan 8.290 nan 0.000 0.544 230 W N 1.261 122.643 121.300 0.137 0.000 3.439 230 W HA 0.549 5.236 4.660 0.046 0.000 0.323 230 W C -1.448 175.125 176.519 0.089 0.000 1.174 230 W CA -0.786 56.655 57.345 0.159 0.000 1.224 230 W CB 2.072 31.736 29.460 0.340 0.000 1.348 230 W HN 0.713 nan 8.180 nan 0.000 0.498 231 N N 5.261 123.514 118.700 -0.746 0.000 2.518 231 N HA 0.245 5.014 4.740 0.049 0.000 0.254 231 N C 0.682 175.786 175.510 -0.675 0.000 0.979 231 N CA -0.173 52.575 53.050 -0.504 0.000 0.930 231 N CB 1.130 39.401 38.487 -0.360 0.000 1.152 231 N HN 0.520 nan 8.380 nan 0.000 0.505 232 M N 1.848 121.264 119.600 -0.308 0.000 2.446 232 M HA -0.062 4.447 4.480 0.049 0.000 0.263 232 M C 0.943 177.148 176.300 -0.157 0.000 1.066 232 M CA 1.199 56.415 55.300 -0.140 0.000 1.087 232 M CB 0.126 32.744 32.600 0.030 0.000 1.406 232 M HN 0.374 nan 8.290 nan 0.000 0.459 233 K N -0.352 119.943 120.400 -0.174 0.000 2.444 233 K HA -0.012 4.337 4.320 0.049 0.000 0.193 233 K C -0.172 176.317 176.600 -0.184 0.000 1.024 233 K CA 0.225 56.430 56.287 -0.137 0.000 1.077 233 K CB 0.121 32.562 32.500 -0.097 0.000 0.833 233 K HN 0.052 nan 8.250 nan 0.000 0.517 234 D N -0.016 120.220 120.400 -0.275 0.000 2.420 234 D HA 0.229 4.898 4.640 0.049 0.000 0.255 234 D C 0.090 176.181 176.300 -0.349 0.000 1.185 234 D CA -0.383 53.438 54.000 -0.298 0.000 0.904 234 D CB 1.352 41.980 40.800 -0.286 0.000 1.102 234 D HN 0.034 nan 8.370 nan 0.000 0.534 235 A N 2.606 125.188 122.820 -0.396 0.000 2.208 235 A HA 0.013 4.362 4.320 0.049 0.000 0.209 235 A C 1.889 179.340 177.584 -0.221 0.000 1.161 235 A CA 0.754 52.592 52.037 -0.331 0.000 0.782 235 A CB -0.212 18.538 19.000 -0.418 0.000 0.816 235 A HN 0.551 nan 8.150 nan 0.000 0.477 236 T N 1.389 115.816 114.554 -0.212 0.000 2.684 236 T HA -0.095 4.284 4.350 0.049 0.000 0.267 236 T C -0.257 174.427 174.700 -0.026 0.000 1.036 236 T CA 1.941 64.003 62.100 -0.063 0.000 1.148 236 T CB -1.084 67.766 68.868 -0.029 0.000 0.863 236 T HN 0.404 nan 8.240 nan 0.000 0.436 237 P HA -0.020 nan 4.420 nan 0.000 0.218 237 P C 1.531 178.872 177.300 0.069 0.000 1.148 237 P CA 0.593 63.694 63.100 0.001 0.000 0.822 237 P CB -0.165 31.513 31.700 -0.037 0.000 0.784 238 V N -0.136 119.823 119.914 0.075 0.000 2.407 238 V HA -0.154 3.995 4.120 0.049 0.000 0.245 238 V C 2.451 178.604 176.094 0.098 0.000 1.041 238 V CA 2.007 64.385 62.300 0.129 0.000 1.040 238 V CB -1.666 30.251 31.823 0.156 0.000 0.671 238 V HN 0.085 nan 8.190 nan 0.000 0.455 239 A N -0.068 122.801 122.820 0.082 0.000 1.933 239 A HA -0.223 4.126 4.320 0.049 0.000 0.218 239 A C 2.280 179.909 177.584 0.076 0.000 1.175 239 A CA 1.885 53.978 52.037 0.093 0.000 0.628 239 A CB -0.402 18.670 19.000 0.119 0.000 0.814 239 A HN 0.530 nan 8.150 nan 0.000 0.444 240 K N -0.813 119.625 120.400 0.064 0.000 2.057 240 K HA -0.103 4.246 4.320 0.049 0.000 0.207 240 K C 2.107 178.747 176.600 0.066 0.000 1.049 240 K CA 1.806 58.127 56.287 0.056 0.000 0.931 240 K CB -0.436 32.091 32.500 0.044 0.000 0.714 240 K HN 0.476 nan 8.250 nan 0.000 0.440 241 T N 1.025 115.625 114.554 0.078 0.000 2.720 241 T HA -0.125 4.254 4.350 0.049 0.000 0.268 241 T C 2.000 176.747 174.700 0.078 0.000 1.037 241 T CA 1.315 63.465 62.100 0.083 0.000 1.144 241 T CB -0.231 68.696 68.868 0.099 0.000 0.864 241 T HN -0.048 nan 8.240 nan 0.000 0.444 242 V N 0.875 120.836 119.914 0.079 0.000 2.343 242 V HA -0.198 3.951 4.120 0.049 0.000 0.247 242 V C 2.814 178.952 176.094 0.075 0.000 1.051 242 V CA 1.330 63.676 62.300 0.076 0.000 1.036 242 V CB -0.784 31.088 31.823 0.081 0.000 0.654 242 V HN 0.609 nan 8.190 nan 0.000 0.451 243 C N 0.186 119.529 119.300 0.072 0.000 2.422 243 C HA -0.044 4.445 4.460 0.049 0.000 0.279 243 C C 3.075 178.119 174.990 0.090 0.000 1.305 243 C CA 0.553 59.614 59.018 0.071 0.000 1.757 243 C CB -1.373 26.403 27.740 0.061 0.000 1.962 243 C HN 0.633 nan 8.230 nan 0.000 0.499 244 A N 0.466 123.341 122.820 0.092 0.000 1.908 244 A HA -0.158 4.191 4.320 0.049 0.000 0.218 244 A C 2.104 179.764 177.584 0.126 0.000 1.181 244 A CA 1.595 53.702 52.037 0.118 0.000 0.627 244 A CB -0.610 18.450 19.000 0.099 0.000 0.818 244 A HN 0.618 nan 8.150 nan 0.000 0.445 245 L N -0.853 120.428 121.223 0.097 0.000 2.156 245 L HA -0.089 4.280 4.340 0.049 0.000 0.208 245 L C 2.285 179.201 176.870 0.076 0.000 1.095 245 L CA 0.699 55.589 54.840 0.084 0.000 0.770 245 L CB -0.323 41.778 42.059 0.069 0.000 0.914 245 L HN 0.364 nan 8.230 nan 0.000 0.439 246 L N -0.829 120.440 121.223 0.076 0.000 2.376 246 L HA -0.041 4.328 4.340 0.049 0.000 0.219 246 L C 1.716 178.626 176.870 0.066 0.000 1.133 246 L CA -0.019 54.859 54.840 0.063 0.000 0.816 246 L CB -0.419 41.675 42.059 0.058 0.000 0.933 246 L HN 0.306 nan 8.230 nan 0.000 0.449 247 S N -1.308 114.452 115.700 0.100 0.000 2.661 247 S HA 0.060 4.559 4.470 0.049 0.000 0.265 247 S C 0.680 175.308 174.600 0.046 0.000 1.225 247 S CA -0.605 57.672 58.200 0.127 0.000 0.986 247 S CB 0.790 64.159 63.200 0.282 0.000 1.008 247 S HN 0.088 nan 8.310 nan 0.000 0.565 248 D N -0.520 119.838 120.400 -0.070 0.000 2.349 248 D HA 0.084 4.753 4.640 0.049 0.000 0.224 248 D C 0.297 176.328 176.300 -0.449 0.000 1.029 248 D CA 0.421 54.243 54.000 -0.297 0.000 0.879 248 D CB -0.226 40.314 40.800 -0.432 0.000 0.906 248 D HN 0.681 nan 8.370 nan 0.000 0.528 249 W N 0.180 121.492 121.300 0.020 0.000 3.290 249 W HA 0.282 4.970 4.660 0.048 0.000 0.287 249 W C 0.672 177.205 176.519 0.023 0.000 1.288 249 W CA -0.155 57.203 57.345 0.021 0.000 1.725 249 W CB 0.438 29.910 29.460 0.022 0.000 1.103 249 W HN -0.169 nan 8.180 nan 0.000 0.670 250 L N 2.453 123.764 121.223 0.147 0.000 2.839 250 L HA 0.235 4.604 4.340 0.049 0.000 0.259 250 L C -1.409 175.488 176.870 0.045 0.000 1.369 250 L CA -0.963 53.940 54.840 0.105 0.000 0.845 250 L CB 0.815 42.939 42.059 0.108 0.000 1.181 250 L HN -0.243 nan 8.230 nan 0.000 0.529 251 P HA 0.011 nan 4.420 nan 0.000 0.245 251 P C 0.813 178.111 177.300 -0.003 0.000 1.212 251 P CA 0.485 63.572 63.100 -0.021 0.000 0.774 251 P CB 0.598 32.257 31.700 -0.069 0.000 0.999 252 A N -0.950 121.878 122.820 0.014 0.000 2.589 252 A HA 0.344 4.693 4.320 0.049 0.000 0.283 252 A C 0.374 177.971 177.584 0.022 0.000 1.187 252 A CA 0.051 52.096 52.037 0.015 0.000 0.957 252 A CB -0.058 18.951 19.000 0.016 0.000 1.175 252 A HN 0.018 nan 8.150 nan 0.000 0.532 253 T N 0.528 115.099 114.554 0.028 0.000 2.791 253 T HA 0.599 4.978 4.350 0.049 0.000 0.288 253 T C -0.587 174.130 174.700 0.028 0.000 0.999 253 T CA -0.125 61.994 62.100 0.031 0.000 0.952 253 T CB 1.394 70.287 68.868 0.042 0.000 0.938 253 T HN 0.199 nan 8.240 nan 0.000 0.444 254 T N 1.083 115.650 114.554 0.022 0.000 2.840 254 T HA 0.548 4.927 4.350 0.049 0.000 0.317 254 T C 0.698 175.405 174.700 0.012 0.000 1.401 254 T CA 0.581 62.695 62.100 0.022 0.000 1.028 254 T CB 1.031 69.913 68.868 0.024 0.000 1.317 254 T HN 1.020 nan 8.240 nan 0.000 0.495 255 G N 2.443 111.253 108.800 0.016 0.000 2.203 255 G HA2 -0.157 3.832 3.960 0.049 0.000 0.263 255 G HA3 -0.157 3.832 3.960 0.049 0.000 0.263 255 G C -0.153 174.742 174.900 -0.008 0.000 1.012 255 G CA 0.741 45.842 45.100 0.002 0.000 0.749 255 G HN 0.812 nan 8.290 nan 0.000 0.512 256 D N -0.941 119.455 120.400 -0.008 0.000 2.654 256 D HA 0.780 5.449 4.640 0.049 0.000 0.255 256 D C 0.067 176.334 176.300 -0.054 0.000 1.101 256 D CA -0.573 53.420 54.000 -0.013 0.000 1.116 256 D CB 1.496 42.302 40.800 0.010 0.000 1.348 256 D HN 0.132 nan 8.370 nan 0.000 0.609 257 I N 1.462 121.988 120.570 -0.073 0.000 2.534 257 I HA 0.276 4.475 4.170 0.049 0.000 0.288 257 I C -0.762 175.221 176.117 -0.224 0.000 1.077 257 I CA -0.692 60.472 61.300 -0.227 0.000 1.051 257 I CB 2.167 39.944 38.000 -0.372 0.000 1.234 257 I HN 0.146 nan 8.210 nan 0.000 0.425 258 I N 5.887 126.318 120.570 -0.232 0.000 2.354 258 I HA 0.278 4.477 4.170 0.049 0.000 0.292 258 I C -0.749 175.236 176.117 -0.220 0.000 0.989 258 I CA -0.706 60.536 61.300 -0.096 0.000 1.188 258 I CB 1.118 39.118 38.000 -0.000 0.000 1.342 258 I HN 0.407 nan 8.210 nan 0.000 0.457 259 Y N 4.246 124.532 120.300 -0.023 0.000 2.404 259 Y HA 0.460 5.039 4.550 0.048 0.000 0.344 259 Y C 0.761 176.687 175.900 0.044 0.000 0.970 259 Y CA -0.618 57.440 58.100 -0.071 0.000 1.180 259 Y CB 1.210 39.518 38.460 -0.253 0.000 1.138 259 Y HN 0.642 nan 8.280 nan 0.000 0.510 260 A N 3.051 125.964 122.820 0.154 0.000 3.173 260 A HA 0.299 4.648 4.320 0.049 0.000 0.304 260 A C 0.102 177.829 177.584 0.238 0.000 1.318 260 A CA -0.437 51.737 52.037 0.229 0.000 1.069 260 A CB -0.527 18.602 19.000 0.215 0.000 1.147 260 A HN 0.752 nan 8.150 nan 0.000 0.547 261 D N -0.372 120.131 120.400 0.172 0.000 2.582 261 D HA 0.207 4.877 4.640 0.049 0.000 0.246 261 D C 0.915 177.272 176.300 0.095 0.000 1.334 261 D CA 0.457 54.395 54.000 -0.103 0.000 0.805 261 D CB -0.426 40.463 40.800 0.149 0.000 1.087 261 D HN 0.920 nan 8.370 nan 0.000 0.499 262 G N 0.372 109.382 108.800 0.350 0.000 2.168 262 G HA2 -0.149 3.840 3.960 0.049 0.000 0.263 262 G HA3 -0.149 3.840 3.960 0.049 0.000 0.263 262 G C 1.242 176.252 174.900 0.184 0.000 0.977 262 G CA 0.646 45.977 45.100 0.386 0.000 0.659 262 G HN 1.469 nan 8.290 nan 0.000 0.533 263 G N -1.292 107.592 108.800 0.139 0.000 2.141 263 G HA2 0.116 4.106 3.960 0.049 0.000 0.242 263 G HA3 0.116 4.106 3.960 0.049 0.000 0.242 263 G C 1.569 176.405 174.900 -0.107 0.000 0.982 263 G CA 1.215 46.333 45.100 0.031 0.000 0.662 263 G HN 2.047 nan 8.290 nan 0.000 0.527 264 A N 0.496 123.226 122.820 -0.150 0.000 1.940 264 A HA 0.024 4.373 4.320 0.049 0.000 0.219 264 A C 1.803 179.140 177.584 -0.410 0.000 1.176 264 A CA 2.349 54.122 52.037 -0.440 0.000 0.631 264 A CB -0.766 17.582 19.000 -1.088 0.000 0.814 264 A HN 1.696 nan 8.150 nan 0.000 0.446 265 H N -1.115 117.718 119.070 -0.395 0.000 2.561 265 H HA 0.028 4.614 4.556 0.049 0.000 0.278 265 H C 1.524 176.656 175.328 -0.327 0.000 1.014 265 H CA 1.574 57.394 56.048 -0.380 0.000 1.211 265 H CB -0.477 29.052 29.762 -0.388 0.000 1.365 265 H HN 0.427 nan 8.280 nan 0.000 0.594 266 T N -2.766 111.344 114.554 -0.740 0.000 3.107 266 T HA 0.090 4.469 4.350 0.049 0.000 0.249 266 T C 0.460 174.957 174.700 -0.339 0.000 1.096 266 T CA -0.444 61.299 62.100 -0.595 0.000 1.012 266 T CB 0.165 68.717 68.868 -0.527 0.000 0.977 266 T HN 0.241 nan 8.240 nan 0.000 0.527 267 Q N 0.474 120.094 119.800 -0.300 0.000 2.353 267 Q HA 0.476 4.845 4.340 0.049 0.000 0.268 267 Q C 0.173 176.046 176.000 -0.212 0.000 1.045 267 Q CA -0.658 55.012 55.803 -0.222 0.000 0.811 267 Q CB 2.426 31.045 28.738 -0.199 0.000 1.305 267 Q HN 0.153 nan 8.270 nan 0.000 0.447 268 L N 2.115 123.239 121.223 -0.164 0.000 2.127 268 L HA 0.212 4.582 4.340 0.049 0.000 0.203 268 L C 0.031 176.820 176.870 -0.134 0.000 1.080 268 L CA 1.483 56.236 54.840 -0.145 0.000 0.768 268 L CB 0.250 42.241 42.059 -0.114 0.000 0.924 268 L HN 0.590 nan 8.230 nan 0.000 0.444 269 L N 0.000 121.153 121.223 -0.117 0.000 2.949 269 L HA 0.000 4.369 4.340 0.049 0.000 0.249 269 L CA 0.000 54.781 54.840 -0.099 0.000 0.813 269 L CB 0.000 42.015 42.059 -0.074 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502