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 1p44_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 0.000 174.715 174.700 0.024 0.000 1.109 2 T CA 0.000 62.111 62.100 0.019 0.000 1.349 2 T CB 0.000 68.875 68.868 0.012 0.000 0.612 3 G N 0.367 109.183 108.800 0.025 0.000 2.697 3 G HA2 0.371 4.328 3.960 -0.005 0.000 0.684 3 G HA3 0.371 4.328 3.960 -0.005 0.000 0.684 3 G C 0.373 175.305 174.900 0.054 0.000 1.274 3 G CA 0.018 45.137 45.100 0.032 0.000 0.806 3 G HN 1.538 nan 8.290 nan 0.000 0.644 4 L N 0.756 122.013 121.223 0.057 0.000 2.209 4 L HA 0.238 4.575 4.340 -0.005 0.000 0.207 4 L C 1.188 178.133 176.870 0.124 0.000 1.094 4 L CA 0.936 55.834 54.840 0.096 0.000 0.790 4 L CB -0.136 41.965 42.059 0.071 0.000 0.932 4 L HN 0.478 nan 8.230 nan 0.000 0.447 5 L N 0.228 121.501 121.223 0.082 0.000 3.110 5 L HA 0.269 4.606 4.340 -0.005 0.000 0.266 5 L C -0.059 176.841 176.870 0.050 0.000 1.257 5 L CA -0.245 54.637 54.840 0.070 0.000 1.038 5 L CB -0.683 41.408 42.059 0.054 0.000 1.395 5 L HN 0.027 nan 8.230 nan 0.000 0.566 6 D N 1.505 121.937 120.400 0.053 0.000 2.451 6 D HA 0.240 4.877 4.640 -0.005 0.000 0.254 6 D C 1.428 177.748 176.300 0.033 0.000 1.204 6 D CA 1.492 55.516 54.000 0.039 0.000 0.896 6 D CB 0.717 41.542 40.800 0.042 0.000 1.136 6 D HN 0.531 nan 8.370 nan 0.000 0.499 7 G N 3.685 112.499 108.800 0.023 0.000 2.141 7 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.242 7 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.242 7 G C 0.120 175.029 174.900 0.015 0.000 0.982 7 G CA -0.057 45.054 45.100 0.017 0.000 0.662 7 G HN 0.512 nan 8.290 nan 0.000 0.527 8 K N 0.712 121.122 120.400 0.018 0.000 2.213 8 K HA 0.413 4.730 4.320 -0.005 0.000 0.270 8 K C 0.390 176.996 176.600 0.010 0.000 1.002 8 K CA -0.622 55.674 56.287 0.016 0.000 0.868 8 K CB 1.299 33.813 32.500 0.024 0.000 1.093 8 K HN 0.326 nan 8.250 nan 0.000 0.454 9 R N 3.452 123.955 120.500 0.006 0.000 2.196 9 R HA 0.441 4.778 4.340 -0.005 0.000 0.340 9 R C 0.030 176.331 176.300 0.001 0.000 1.043 9 R CA -0.311 55.789 56.100 0.001 0.000 0.883 9 R CB 0.390 30.689 30.300 -0.001 0.000 1.078 9 R HN 0.473 nan 8.270 nan 0.000 0.462 10 I N 3.294 123.865 120.570 0.000 0.000 2.646 10 I HA 0.349 4.517 4.170 -0.005 0.000 0.299 10 I C -0.406 175.709 176.117 -0.003 0.000 1.036 10 I CA -1.002 60.300 61.300 0.002 0.000 1.074 10 I CB 2.246 40.253 38.000 0.010 0.000 1.258 10 I HN 0.363 nan 8.210 nan 0.000 0.430 11 L N 6.174 127.396 121.223 -0.002 0.000 2.289 11 L HA 0.659 4.996 4.340 -0.005 0.000 0.285 11 L C -1.178 175.695 176.870 0.004 0.000 1.049 11 L CA -0.573 54.264 54.840 -0.005 0.000 0.804 11 L CB 1.446 43.499 42.059 -0.010 0.000 1.195 11 L HN 0.333 nan 8.230 nan 0.000 0.428 12 V N 3.677 123.591 119.914 0.001 0.000 2.531 12 V HA 0.541 4.659 4.120 -0.005 0.000 0.301 12 V C -0.253 175.846 176.094 0.008 0.000 1.034 12 V CA -0.434 61.873 62.300 0.012 0.000 0.865 12 V CB 1.916 33.741 31.823 0.004 0.000 0.995 12 V HN 0.893 nan 8.190 nan 0.000 0.424 13 S N 2.195 117.902 115.700 0.012 0.000 2.634 13 S HA 0.909 5.376 4.470 -0.005 0.000 0.296 13 S C 0.553 175.156 174.600 0.006 0.000 1.104 13 S CA 0.053 58.250 58.200 -0.005 0.000 0.920 13 S CB 2.052 65.223 63.200 -0.048 0.000 1.111 13 S HN 2.214 nan 8.310 nan 0.000 0.493 14 G N 0.189 108.994 108.800 0.007 0.000 2.184 14 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.206 14 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.206 14 G C -0.142 174.796 174.900 0.064 0.000 0.995 14 G CA -0.169 44.948 45.100 0.027 0.000 0.651 14 G HN 0.844 nan 8.290 nan 0.000 0.511 15 I N 0.513 121.126 120.570 0.073 0.000 2.428 15 I HA 0.561 4.729 4.170 -0.005 0.000 0.289 15 I C 1.204 177.376 176.117 0.093 0.000 1.019 15 I CA -0.430 60.931 61.300 0.102 0.000 1.351 15 I CB 1.311 39.383 38.000 0.120 0.000 1.412 15 I HN 0.097 nan 8.210 nan 0.000 0.513 16 I N 3.498 124.120 120.570 0.086 0.000 4.420 16 I HA 0.077 4.244 4.170 -0.005 0.000 0.292 16 I C 0.573 176.712 176.117 0.036 0.000 1.153 16 I CA 0.801 62.142 61.300 0.068 0.000 1.315 16 I CB 0.866 38.908 38.000 0.071 0.000 1.616 16 I HN 0.694 nan 8.210 nan 0.000 0.450 17 T N -1.759 112.799 114.554 0.007 0.000 2.907 17 T HA 0.388 4.735 4.350 -0.005 0.000 0.290 17 T C 0.293 174.865 174.700 -0.214 0.000 1.066 17 T CA 0.144 62.201 62.100 -0.072 0.000 1.012 17 T CB 1.398 70.228 68.868 -0.064 0.000 1.184 17 T HN 0.212 nan 8.240 nan 0.000 0.522 18 D N -0.150 119.988 120.400 -0.437 0.000 2.378 18 D HA 0.003 4.640 4.640 -0.005 0.000 0.227 18 D C 1.716 177.600 176.300 -0.694 0.000 1.012 18 D CA 0.711 54.054 54.000 -1.096 0.000 0.905 18 D CB -0.104 40.084 40.800 -1.019 0.000 0.895 18 D HN 0.400 nan 8.370 nan 0.000 0.532 19 S N -0.204 115.339 115.700 -0.262 0.000 2.441 19 S HA 0.008 4.475 4.470 -0.005 0.000 0.224 19 S C 0.788 175.433 174.600 0.075 0.000 1.043 19 S CA 0.135 58.310 58.200 -0.040 0.000 0.948 19 S CB -0.587 62.597 63.200 -0.027 0.000 0.810 19 S HN 0.400 nan 8.310 nan 0.000 0.504 20 S N 1.470 117.194 115.700 0.040 0.000 2.561 20 S HA 0.080 4.547 4.470 -0.005 0.000 0.294 20 S C 1.219 175.945 174.600 0.210 0.000 1.294 20 S CA -0.137 58.129 58.200 0.109 0.000 1.055 20 S CB -0.185 63.070 63.200 0.092 0.000 0.819 20 S HN 0.451 nan 8.310 nan 0.000 0.503 21 I N 2.049 122.737 120.570 0.197 0.000 2.264 21 I HA -0.256 3.911 4.170 -0.005 0.000 0.248 21 I C 2.773 179.024 176.117 0.224 0.000 1.111 21 I CA 1.640 63.080 61.300 0.232 0.000 1.382 21 I CB -0.933 37.165 38.000 0.163 0.000 1.060 21 I HN 0.884 nan 8.210 nan 0.000 0.418 22 A N 0.629 123.553 122.820 0.172 0.000 1.940 22 A HA -0.270 4.047 4.320 -0.005 0.000 0.219 22 A C 2.223 179.881 177.584 0.124 0.000 1.176 22 A CA 1.462 53.579 52.037 0.134 0.000 0.631 22 A CB -0.970 18.092 19.000 0.104 0.000 0.814 22 A HN 0.476 nan 8.150 nan 0.000 0.446 23 F N 0.269 120.205 119.950 -0.025 0.000 2.126 23 F HA -0.217 4.306 4.527 -0.006 0.000 0.299 23 F C 2.413 178.108 175.800 -0.176 0.000 1.096 23 F CA 2.171 60.096 58.000 -0.125 0.000 1.255 23 F CB -0.217 38.656 39.000 -0.210 0.000 0.997 23 F HN 0.388 nan 8.300 nan 0.000 0.479 24 H N -0.339 118.890 119.070 0.266 0.000 2.470 24 H HA 0.027 4.580 4.556 -0.005 0.000 0.289 24 H C 2.484 177.842 175.328 0.049 0.000 1.033 24 H CA 1.629 57.770 56.048 0.155 0.000 1.331 24 H CB -0.174 29.679 29.762 0.152 0.000 1.414 24 H HN 0.352 nan 8.280 nan 0.000 0.545 25 I N 0.424 121.080 120.570 0.143 0.000 2.353 25 I HA -0.156 4.011 4.170 -0.005 0.000 0.248 25 I C 2.700 178.826 176.117 0.014 0.000 1.119 25 I CA 0.776 62.127 61.300 0.085 0.000 1.417 25 I CB -0.145 37.908 38.000 0.089 0.000 1.078 25 I HN 0.118 nan 8.210 nan 0.000 0.421 26 A N 0.805 123.595 122.820 -0.051 0.000 1.898 26 A HA -0.218 4.099 4.320 -0.005 0.000 0.216 26 A C 2.413 179.900 177.584 -0.162 0.000 1.181 26 A CA 1.523 53.488 52.037 -0.121 0.000 0.620 26 A CB -0.559 18.322 19.000 -0.199 0.000 0.819 26 A HN 0.325 nan 8.150 nan 0.000 0.442 27 R N -0.259 120.108 120.500 -0.222 0.000 2.070 27 R HA -0.108 4.229 4.340 -0.005 0.000 0.232 27 R C 1.900 178.162 176.300 -0.062 0.000 1.138 27 R CA 2.046 58.033 56.100 -0.188 0.000 0.936 27 R CB -0.518 29.677 30.300 -0.174 0.000 0.839 27 R HN 0.257 nan 8.270 nan 0.000 0.429 28 V N 1.361 121.273 119.914 -0.003 0.000 2.490 28 V HA -0.209 3.908 4.120 -0.005 0.000 0.250 28 V C 2.510 178.609 176.094 0.008 0.000 1.061 28 V CA 1.778 64.090 62.300 0.019 0.000 1.064 28 V CB -0.811 31.040 31.823 0.046 0.000 0.670 28 V HN 0.574 nan 8.190 nan 0.000 0.461 29 A N -0.828 121.992 122.820 -0.001 0.000 1.908 29 A HA -0.315 4.003 4.320 -0.005 0.000 0.218 29 A C 2.228 179.807 177.584 -0.009 0.000 1.181 29 A CA 2.177 54.215 52.037 0.001 0.000 0.627 29 A CB -0.478 18.520 19.000 -0.004 0.000 0.818 29 A HN 0.572 nan 8.150 nan 0.000 0.445 30 Q N -0.728 119.052 119.800 -0.032 0.000 2.172 30 Q HA -0.121 4.216 4.340 -0.005 0.000 0.200 30 Q C 1.777 177.765 176.000 -0.020 0.000 0.964 30 Q CA 1.211 56.994 55.803 -0.033 0.000 0.855 30 Q CB -0.045 28.657 28.738 -0.060 0.000 0.918 30 Q HN 0.792 nan 8.270 nan 0.000 0.444 31 E N 0.047 120.237 120.200 -0.017 0.000 2.333 31 E HA -0.159 4.189 4.350 -0.005 0.000 0.198 31 E C 0.858 177.459 176.600 0.002 0.000 1.007 31 E CA 0.509 56.905 56.400 -0.006 0.000 0.845 31 E CB 0.170 29.870 29.700 -0.000 0.000 0.766 31 E HN 0.263 nan 8.360 nan 0.000 0.507 32 Q N -0.298 119.505 119.800 0.006 0.000 2.211 32 Q HA 0.142 4.479 4.340 -0.005 0.000 0.231 32 Q C 0.697 176.707 176.000 0.018 0.000 0.865 32 Q CA 0.298 56.110 55.803 0.015 0.000 0.997 32 Q CB 0.969 29.721 28.738 0.024 0.000 1.101 32 Q HN 0.378 nan 8.270 nan 0.000 0.468 33 G N 0.876 109.682 108.800 0.010 0.000 2.198 33 G HA2 -0.288 3.670 3.960 -0.005 0.000 0.260 33 G HA3 -0.288 3.670 3.960 -0.005 0.000 0.260 33 G C 0.250 175.156 174.900 0.011 0.000 1.025 33 G CA 0.360 45.465 45.100 0.010 0.000 0.769 33 G HN 0.568 nan 8.290 nan 0.000 0.507 34 A N -0.659 122.166 122.820 0.008 0.000 2.303 34 A HA 0.768 5.085 4.320 -0.005 0.000 0.317 34 A C 0.406 177.989 177.584 -0.002 0.000 1.149 34 A CA -0.150 51.892 52.037 0.008 0.000 0.822 34 A CB 0.889 19.897 19.000 0.012 0.000 1.131 34 A HN 0.507 nan 8.150 nan 0.000 0.493 35 Q N 1.622 121.421 119.800 -0.002 0.000 2.274 35 Q HA 0.554 4.891 4.340 -0.005 0.000 0.256 35 Q C -1.345 174.649 176.000 -0.011 0.000 0.927 35 Q CA -0.188 55.611 55.803 -0.008 0.000 0.939 35 Q CB 0.667 29.402 28.738 -0.005 0.000 1.201 35 Q HN 0.723 nan 8.270 nan 0.000 0.426 36 L N 2.544 123.756 121.223 -0.019 0.000 2.313 36 L HA 0.705 5.042 4.340 -0.005 0.000 0.268 36 L C -0.611 176.246 176.870 -0.022 0.000 1.010 36 L CA -1.164 53.663 54.840 -0.022 0.000 0.814 36 L CB 2.046 44.085 42.059 -0.034 0.000 1.304 36 L HN 0.343 nan 8.230 nan 0.000 0.441 37 V N 2.493 122.395 119.914 -0.020 0.000 2.569 37 V HA 0.440 4.558 4.120 -0.005 0.000 0.301 37 V C -0.450 175.633 176.094 -0.019 0.000 1.044 37 V CA -0.348 61.940 62.300 -0.020 0.000 0.874 37 V CB 2.210 34.022 31.823 -0.018 0.000 1.002 37 V HN 0.467 nan 8.190 nan 0.000 0.424 38 L N 4.232 125.443 121.223 -0.020 0.000 2.334 38 L HA 0.837 5.174 4.340 -0.005 0.000 0.276 38 L C 0.134 176.997 176.870 -0.011 0.000 1.014 38 L CA -0.523 54.308 54.840 -0.014 0.000 0.815 38 L CB 2.379 44.429 42.059 -0.016 0.000 1.268 38 L HN 0.738 nan 8.230 nan 0.000 0.428 39 T N -1.174 113.378 114.554 -0.003 0.000 2.824 39 T HA 0.761 5.108 4.350 -0.005 0.000 0.282 39 T C -0.133 174.582 174.700 0.025 0.000 0.993 39 T CA -0.680 61.420 62.100 0.000 0.000 0.967 39 T CB 1.865 70.731 68.868 -0.004 0.000 0.960 39 T HN 0.735 nan 8.240 nan 0.000 0.441 40 G N 1.229 110.049 108.800 0.034 0.000 2.473 40 G HA2 0.564 4.521 3.960 -0.005 0.000 0.321 40 G HA3 0.564 4.521 3.960 -0.005 0.000 0.321 40 G C -0.344 174.633 174.900 0.129 0.000 1.200 40 G CA -0.987 44.156 45.100 0.071 0.000 0.963 40 G HN 0.592 nan 8.290 nan 0.000 0.483 41 F N 0.897 120.842 119.950 -0.008 0.000 2.044 41 F HA 0.100 4.626 4.527 -0.003 0.000 0.287 41 F C 1.913 177.718 175.800 0.008 0.000 1.155 41 F CA 2.295 60.293 58.000 -0.003 0.000 1.152 41 F CB 0.212 39.196 39.000 -0.026 0.000 1.013 41 F HN 0.484 nan 8.300 nan 0.000 0.478 42 D N -1.251 118.806 120.400 -0.571 0.000 2.871 42 D HA 0.061 4.698 4.640 -0.005 0.000 0.291 42 D C 1.014 177.163 176.300 -0.253 0.000 1.150 42 D CA 0.114 53.747 54.000 -0.612 0.000 0.999 42 D CB -0.675 39.564 40.800 -0.934 0.000 1.452 42 D HN 0.215 nan 8.370 nan 0.000 0.465 43 R N 1.451 121.863 120.500 -0.147 0.000 4.902 43 R HA 0.267 4.604 4.340 -0.005 0.000 0.201 43 R C 1.204 177.476 176.300 -0.047 0.000 2.020 43 R CA -0.168 55.887 56.100 -0.075 0.000 1.674 43 R CB -0.467 29.812 30.300 -0.034 0.000 1.349 43 R HN 0.285 nan 8.270 nan 0.000 0.813 44 L N 0.207 121.392 121.223 -0.063 0.000 1.976 44 L HA -0.321 4.017 4.340 -0.005 0.000 0.223 44 L C 2.564 179.420 176.870 -0.024 0.000 1.081 44 L CA 1.494 56.310 54.840 -0.040 0.000 0.784 44 L CB -0.578 41.449 42.059 -0.053 0.000 0.896 44 L HN 0.363 nan 8.230 nan 0.000 0.438 45 R N 0.336 120.820 120.500 -0.028 0.000 2.303 45 R HA -0.166 4.172 4.340 -0.005 0.000 0.225 45 R C 1.933 178.227 176.300 -0.011 0.000 1.114 45 R CA 1.223 57.312 56.100 -0.019 0.000 1.007 45 R CB -0.357 29.930 30.300 -0.022 0.000 0.861 45 R HN 0.290 nan 8.270 nan 0.000 0.471 46 L N 0.572 121.789 121.223 -0.010 0.000 2.513 46 L HA 0.099 4.436 4.340 -0.005 0.000 0.222 46 L C 1.913 178.788 176.870 0.008 0.000 1.096 46 L CA 0.685 55.524 54.840 -0.003 0.000 0.857 46 L CB 0.129 42.185 42.059 -0.005 0.000 1.026 46 L HN 0.165 nan 8.230 nan 0.000 0.469 47 I N -4.700 115.878 120.570 0.014 0.000 3.603 47 I HA 0.029 4.196 4.170 -0.005 0.000 0.297 47 I C 1.680 177.820 176.117 0.038 0.000 1.269 47 I CA 0.356 61.675 61.300 0.032 0.000 1.361 47 I CB -0.266 37.760 38.000 0.043 0.000 1.063 47 I HN 0.135 nan 8.210 nan 0.000 0.448 48 Q N 1.525 121.338 119.800 0.022 0.000 2.224 48 Q HA -0.147 4.190 4.340 -0.005 0.000 0.203 48 Q C 2.183 178.201 176.000 0.029 0.000 0.970 48 Q CA 1.004 56.820 55.803 0.020 0.000 0.865 48 Q CB -0.306 28.436 28.738 0.007 0.000 0.922 48 Q HN 0.546 nan 8.270 nan 0.000 0.445 49 R N 1.005 121.520 120.500 0.025 0.000 2.148 49 R HA -0.061 4.276 4.340 -0.005 0.000 0.227 49 R C 1.750 178.076 176.300 0.044 0.000 1.103 49 R CA 0.854 56.969 56.100 0.025 0.000 0.983 49 R CB -0.080 30.227 30.300 0.011 0.000 0.874 49 R HN 0.288 nan 8.270 nan 0.000 0.451 50 I N 0.272 120.879 120.570 0.062 0.000 2.731 50 I HA -0.111 4.057 4.170 -0.005 0.000 0.260 50 I C 1.795 178.065 176.117 0.255 0.000 1.138 50 I CA 1.209 62.575 61.300 0.110 0.000 1.461 50 I CB -0.097 37.940 38.000 0.062 0.000 1.128 50 I HN 0.165 nan 8.210 nan 0.000 0.438 51 T N -3.387 111.264 114.554 0.161 0.000 3.148 51 T HA -0.004 4.343 4.350 -0.005 0.000 0.253 51 T C 1.222 175.954 174.700 0.054 0.000 1.134 51 T CA 0.358 62.520 62.100 0.103 0.000 1.051 51 T CB -0.218 68.671 68.868 0.035 0.000 0.959 51 T HN 0.130 nan 8.240 nan 0.000 0.525 52 D N 1.276 121.719 120.400 0.071 0.000 2.348 52 D HA 0.085 4.722 4.640 -0.005 0.000 0.211 52 D C 1.630 177.964 176.300 0.056 0.000 0.998 52 D CA 0.195 54.220 54.000 0.042 0.000 0.873 52 D CB 0.172 40.992 40.800 0.032 0.000 0.925 52 D HN 0.355 nan 8.370 nan 0.000 0.524 53 R N 0.282 120.851 120.500 0.116 0.000 2.391 53 R HA 0.227 4.564 4.340 -0.005 0.000 0.249 53 R C 0.357 176.729 176.300 0.121 0.000 0.957 53 R CA -0.100 56.086 56.100 0.143 0.000 1.093 53 R CB 0.597 31.023 30.300 0.210 0.000 1.156 53 R HN 0.142 nan 8.270 nan 0.000 0.526 54 L N 0.483 121.707 121.223 0.001 0.000 2.399 54 L HA 0.253 4.590 4.340 -0.005 0.000 0.265 54 L C -1.156 175.670 176.870 -0.072 0.000 1.089 54 L CA -2.022 52.739 54.840 -0.132 0.000 0.802 54 L CB 0.997 42.925 42.059 -0.218 0.000 1.180 54 L HN -0.185 nan 8.230 nan 0.000 0.454 55 P HA -0.162 nan 4.420 nan 0.000 0.215 55 P C -0.436 176.841 177.300 -0.038 0.000 1.163 55 P CA 1.152 64.224 63.100 -0.047 0.000 0.894 55 P CB 0.219 31.887 31.700 -0.053 0.000 0.791 56 A N -1.989 120.801 122.820 -0.050 0.000 2.413 56 A HA 0.563 4.880 4.320 -0.005 0.000 0.307 56 A C -0.688 176.872 177.584 -0.040 0.000 1.087 56 A CA -0.618 51.397 52.037 -0.037 0.000 0.750 56 A CB 0.996 19.977 19.000 -0.031 0.000 1.296 56 A HN -0.228 nan 8.150 nan 0.000 0.423 57 K N 0.767 121.151 120.400 -0.027 0.000 2.378 57 K HA 0.529 4.847 4.320 -0.005 0.000 0.288 57 K C -0.245 176.339 176.600 -0.026 0.000 1.057 57 K CA 0.781 57.054 56.287 -0.024 0.000 0.971 57 K CB 0.804 33.295 32.500 -0.016 0.000 0.975 57 K HN 0.841 nan 8.250 nan 0.000 0.475 58 A N 5.473 128.275 122.820 -0.030 0.000 2.356 58 A HA 0.553 4.871 4.320 -0.005 0.000 0.310 58 A C -2.417 175.153 177.584 -0.024 0.000 1.075 58 A CA -1.677 50.342 52.037 -0.029 0.000 0.746 58 A CB 0.514 19.490 19.000 -0.039 0.000 1.221 58 A HN 0.594 nan 8.150 nan 0.000 0.443 59 P HA 0.130 nan 4.420 nan 0.000 0.267 59 P C -0.924 176.364 177.300 -0.021 0.000 1.201 59 P CA -0.092 62.996 63.100 -0.020 0.000 0.775 59 P CB 0.797 32.485 31.700 -0.020 0.000 0.854 60 L N 3.632 124.842 121.223 -0.021 0.000 2.349 60 L HA 0.440 4.778 4.340 -0.005 0.000 0.278 60 L C -0.749 176.103 176.870 -0.030 0.000 0.996 60 L CA -0.888 53.939 54.840 -0.021 0.000 0.825 60 L CB 1.026 43.077 42.059 -0.014 0.000 1.243 60 L HN 0.343 nan 8.230 nan 0.000 0.412 61 L N 3.000 124.202 121.223 -0.035 0.000 2.322 61 L HA 0.538 4.875 4.340 -0.005 0.000 0.269 61 L C 0.179 177.010 176.870 -0.064 0.000 1.012 61 L CA -0.801 54.006 54.840 -0.055 0.000 0.815 61 L CB 2.259 44.284 42.059 -0.057 0.000 1.295 61 L HN 0.595 nan 8.230 nan 0.000 0.438 62 E N 1.665 121.798 120.200 -0.113 0.000 2.266 62 E HA 0.448 4.795 4.350 -0.005 0.000 0.277 62 E C -1.559 174.936 176.600 -0.175 0.000 1.018 62 E CA -0.640 55.679 56.400 -0.135 0.000 0.840 62 E CB 1.609 31.188 29.700 -0.201 0.000 1.082 62 E HN 0.318 nan 8.360 nan 0.000 0.395 63 L N 4.819 126.032 121.223 -0.016 0.000 2.680 63 L HA 0.261 4.598 4.340 -0.005 0.000 0.260 63 L C -1.835 175.223 176.870 0.313 0.000 0.975 63 L CA -0.474 54.426 54.840 0.101 0.000 0.920 63 L CB 1.579 43.663 42.059 0.042 0.000 1.234 63 L HN 0.420 nan 8.230 nan 0.000 0.429 64 D N 3.216 123.981 120.400 0.609 0.000 2.412 64 D HA 0.219 4.856 4.640 -0.005 0.000 0.224 64 D C 1.277 177.691 176.300 0.190 0.000 1.093 64 D CA -0.040 54.255 54.000 0.492 0.000 0.850 64 D CB 1.556 42.627 40.800 0.451 0.000 1.046 64 D HN 0.404 nan 8.370 nan 0.000 0.507 65 V N 1.927 121.867 119.914 0.043 0.000 2.982 65 V HA -0.182 3.935 4.120 -0.005 0.000 0.265 65 V C 1.461 177.524 176.094 -0.051 0.000 1.122 65 V CA 1.366 63.666 62.300 -0.000 0.000 1.143 65 V CB -0.716 31.081 31.823 -0.042 0.000 0.726 65 V HN 0.541 nan 8.190 nan 0.000 0.507 66 Q N 0.818 120.535 119.800 -0.139 0.000 2.398 66 Q HA 0.136 4.473 4.340 -0.005 0.000 0.204 66 Q C 0.935 176.919 176.000 -0.026 0.000 0.932 66 Q CA 0.236 55.929 55.803 -0.184 0.000 0.916 66 Q CB 0.117 28.696 28.738 -0.265 0.000 1.024 66 Q HN 0.858 nan 8.270 nan 0.000 0.504 67 N N 0.951 119.608 118.700 -0.072 0.000 2.406 67 N HA -0.033 4.704 4.740 -0.005 0.000 0.251 67 N C 0.554 176.046 175.510 -0.030 0.000 1.069 67 N CA -0.144 52.817 53.050 -0.149 0.000 0.947 67 N CB 0.831 38.984 38.487 -0.556 0.000 1.111 67 N HN -0.035 nan 8.380 nan 0.000 0.497 68 E N 3.051 123.260 120.200 0.014 0.000 2.110 68 E HA -0.220 4.128 4.350 -0.005 0.000 0.193 68 E C 0.912 177.552 176.600 0.067 0.000 0.988 68 E CA 1.601 58.037 56.400 0.059 0.000 0.804 68 E CB 0.204 29.935 29.700 0.052 0.000 0.745 68 E HN 0.707 nan 8.360 nan 0.000 0.458 69 E N -0.772 119.456 120.200 0.047 0.000 2.049 69 E HA -0.258 4.089 4.350 -0.005 0.000 0.198 69 E C 2.074 178.783 176.600 0.181 0.000 1.007 69 E CA 1.568 58.022 56.400 0.091 0.000 0.809 69 E CB -0.326 29.426 29.700 0.086 0.000 0.749 69 E HN 0.377 nan 8.360 nan 0.000 0.450 70 H N 0.416 119.502 119.070 0.027 0.000 2.252 70 H HA -0.165 4.388 4.556 -0.005 0.000 0.292 70 H C 2.087 177.430 175.328 0.025 0.000 1.082 70 H CA 1.195 57.258 56.048 0.025 0.000 1.229 70 H CB -0.702 29.081 29.762 0.035 0.000 1.353 70 H HN 0.048 nan 8.280 nan 0.000 0.488 71 L N 0.433 121.766 121.223 0.183 0.000 2.010 71 L HA -0.244 4.093 4.340 -0.005 0.000 0.219 71 L C 2.665 179.578 176.870 0.071 0.000 1.077 71 L CA 2.068 56.971 54.840 0.106 0.000 0.773 71 L CB -1.756 40.364 42.059 0.101 0.000 0.892 71 L HN 0.366 nan 8.230 nan 0.000 0.436 72 A N -0.706 122.158 122.820 0.074 0.000 1.940 72 A HA -0.200 4.117 4.320 -0.005 0.000 0.219 72 A C 2.417 180.025 177.584 0.040 0.000 1.176 72 A CA 2.136 54.204 52.037 0.052 0.000 0.631 72 A CB -0.678 18.353 19.000 0.051 0.000 0.814 72 A HN 0.590 nan 8.150 nan 0.000 0.446 73 S N -0.905 114.821 115.700 0.044 0.000 2.558 73 S HA 0.130 4.597 4.470 -0.005 0.000 0.217 73 S C 1.741 176.343 174.600 0.003 0.000 0.975 73 S CA 0.516 58.728 58.200 0.021 0.000 0.912 73 S CB -0.482 62.728 63.200 0.017 0.000 0.776 73 S HN 0.451 nan 8.310 nan 0.000 0.526 74 L N 1.361 122.590 121.223 0.009 0.000 1.951 74 L HA -0.212 4.125 4.340 -0.005 0.000 0.222 74 L C 3.100 179.963 176.870 -0.011 0.000 1.078 74 L CA 2.040 56.877 54.840 -0.005 0.000 0.778 74 L CB -1.119 40.943 42.059 0.005 0.000 0.893 74 L HN 0.513 nan 8.230 nan 0.000 0.436 75 A N -0.296 122.520 122.820 -0.006 0.000 1.892 75 A HA -0.238 4.079 4.320 -0.005 0.000 0.218 75 A C 2.255 179.835 177.584 -0.006 0.000 1.188 75 A CA 2.091 54.123 52.037 -0.008 0.000 0.631 75 A CB -1.489 17.508 19.000 -0.004 0.000 0.822 75 A HN 0.613 nan 8.150 nan 0.000 0.447 76 G N -1.200 107.598 108.800 -0.003 0.000 2.422 76 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.218 76 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.218 76 G C 1.752 176.646 174.900 -0.010 0.000 1.146 76 G CA 0.885 45.983 45.100 -0.004 0.000 0.769 76 G HN 0.557 nan 8.290 nan 0.000 0.547 77 R N -0.509 119.981 120.500 -0.016 0.000 2.148 77 R HA 0.065 4.403 4.340 -0.005 0.000 0.223 77 R C 2.549 178.835 176.300 -0.023 0.000 1.088 77 R CA 0.598 56.683 56.100 -0.024 0.000 0.985 77 R CB -0.137 30.140 30.300 -0.038 0.000 0.880 77 R HN 0.323 nan 8.270 nan 0.000 0.451 78 V N 0.058 119.960 119.914 -0.019 0.000 2.488 78 V HA -0.173 3.944 4.120 -0.005 0.000 0.246 78 V C 1.985 178.071 176.094 -0.014 0.000 1.046 78 V CA 1.866 64.156 62.300 -0.018 0.000 1.053 78 V CB -0.177 31.635 31.823 -0.018 0.000 0.679 78 V HN 0.369 nan 8.190 nan 0.000 0.458 79 T N -0.024 114.524 114.554 -0.011 0.000 2.674 79 T HA -0.223 4.124 4.350 -0.005 0.000 0.265 79 T C 1.721 176.416 174.700 -0.008 0.000 1.039 79 T CA 1.686 63.782 62.100 -0.007 0.000 1.150 79 T CB -0.327 68.538 68.868 -0.004 0.000 0.864 79 T HN 0.571 nan 8.240 nan 0.000 0.427 80 E N 0.966 121.160 120.200 -0.010 0.000 2.284 80 E HA -0.135 4.213 4.350 -0.005 0.000 0.200 80 E C 2.132 178.725 176.600 -0.012 0.000 1.008 80 E CA 0.961 57.354 56.400 -0.011 0.000 0.829 80 E CB -0.150 29.541 29.700 -0.014 0.000 0.744 80 E HN 0.542 nan 8.360 nan 0.000 0.491 81 A N 0.952 123.764 122.820 -0.013 0.000 1.938 81 A HA 0.059 4.376 4.320 -0.005 0.000 0.207 81 A C 2.156 179.734 177.584 -0.011 0.000 1.292 81 A CA 0.314 52.343 52.037 -0.014 0.000 0.700 81 A CB -0.330 18.660 19.000 -0.017 0.000 0.947 81 A HN 0.281 nan 8.150 nan 0.000 0.476 82 I N -3.063 117.501 120.570 -0.010 0.000 2.439 82 I HA 0.401 4.568 4.170 -0.005 0.000 0.251 82 I C 0.936 177.050 176.117 -0.005 0.000 1.139 82 I CA 0.951 62.246 61.300 -0.008 0.000 1.438 82 I CB -0.287 37.709 38.000 -0.007 0.000 1.085 82 I HN 0.488 nan 8.210 nan 0.000 0.427 83 G N 1.237 110.035 108.800 -0.005 0.000 2.801 83 G HA2 0.305 4.262 3.960 -0.005 0.000 0.648 83 G HA3 0.305 4.262 3.960 -0.005 0.000 0.648 83 G C -0.371 174.528 174.900 -0.001 0.000 1.415 83 G CA -0.562 44.536 45.100 -0.003 0.000 0.887 83 G HN 0.709 nan 8.290 nan 0.000 0.627 84 A N 0.693 123.512 122.820 -0.001 0.000 2.584 84 A HA 0.594 4.911 4.320 -0.005 0.000 0.239 84 A C 2.117 179.702 177.584 0.002 0.000 1.043 84 A CA 2.490 54.527 52.037 0.001 0.000 0.756 84 A CB -0.043 18.957 19.000 0.001 0.000 0.963 84 A HN 2.978 nan 8.150 nan 0.000 0.511 85 G N 2.196 110.998 108.800 0.004 0.000 2.302 85 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.263 85 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.263 85 G C 0.390 175.293 174.900 0.006 0.000 0.995 85 G CA 0.509 45.612 45.100 0.006 0.000 0.622 85 G HN 0.878 nan 8.290 nan 0.000 0.538 86 N N 0.883 119.586 118.700 0.004 0.000 2.513 86 N HA 0.575 5.313 4.740 -0.005 0.000 0.274 86 N C 0.448 175.960 175.510 0.004 0.000 1.189 86 N CA 0.315 53.367 53.050 0.003 0.000 0.975 86 N CB 0.955 39.443 38.487 0.001 0.000 1.157 86 N HN 0.536 nan 8.380 nan 0.000 0.465 87 K N 0.362 120.764 120.400 0.004 0.000 2.349 87 K HA 0.563 4.881 4.320 -0.005 0.000 0.243 87 K C -0.515 176.084 176.600 -0.001 0.000 1.058 87 K CA -0.745 55.544 56.287 0.003 0.000 0.871 87 K CB 1.466 33.971 32.500 0.009 0.000 1.337 87 K HN 0.210 nan 8.250 nan 0.000 0.469 88 L N 1.157 122.377 121.223 -0.005 0.000 2.334 88 L HA 0.241 4.578 4.340 -0.005 0.000 0.275 88 L C 0.166 177.032 176.870 -0.006 0.000 1.036 88 L CA -0.244 54.591 54.840 -0.008 0.000 0.807 88 L CB 1.253 43.302 42.059 -0.017 0.000 1.231 88 L HN 0.678 nan 8.230 nan 0.000 0.438 89 D N 1.023 121.422 120.400 -0.002 0.000 2.423 89 D HA 0.216 4.853 4.640 -0.005 0.000 0.208 89 D C 0.471 176.772 176.300 0.003 0.000 1.068 89 D CA 0.413 54.414 54.000 0.001 0.000 0.860 89 D CB 1.452 42.256 40.800 0.006 0.000 0.992 89 D HN 0.652 nan 8.370 nan 0.000 0.504 90 G N -0.292 108.510 108.800 0.002 0.000 2.673 90 G HA2 0.489 4.446 3.960 -0.005 0.000 0.292 90 G HA3 0.489 4.446 3.960 -0.005 0.000 0.292 90 G C -1.755 173.148 174.900 0.005 0.000 1.450 90 G CA -0.378 44.726 45.100 0.008 0.000 0.837 90 G HN -0.090 nan 8.290 nan 0.000 0.505 91 V N 0.398 120.318 119.914 0.010 0.000 2.623 91 V HA 0.552 4.670 4.120 -0.005 0.000 0.304 91 V C -0.489 175.636 176.094 0.052 0.000 1.054 91 V CA -0.717 61.590 62.300 0.011 0.000 0.882 91 V CB 1.815 33.623 31.823 -0.025 0.000 1.002 91 V HN 0.686 nan 8.190 nan 0.000 0.424 92 V N 4.264 124.219 119.914 0.069 0.000 2.370 92 V HA 0.399 4.517 4.120 -0.005 0.000 0.283 92 V C -0.264 175.927 176.094 0.162 0.000 1.023 92 V CA -0.589 61.783 62.300 0.120 0.000 0.857 92 V CB 1.415 33.295 31.823 0.094 0.000 0.985 92 V HN 0.888 nan 8.190 nan 0.000 0.443 93 H N 4.044 123.195 119.070 0.135 0.000 2.685 93 H HA 0.378 4.933 4.556 -0.002 0.000 0.286 93 H C -0.213 175.204 175.328 0.147 0.000 1.102 93 H CA -0.050 56.094 56.048 0.161 0.000 1.254 93 H CB 1.425 31.372 29.762 0.308 0.000 1.397 93 H HN 0.580 nan 8.280 nan 0.000 0.473 94 S N 7.080 122.897 115.700 0.194 0.000 2.143 94 S HA 0.392 4.859 4.470 -0.005 0.000 0.188 94 S C -0.405 174.257 174.600 0.104 0.000 1.431 94 S CA -0.593 57.721 58.200 0.190 0.000 1.253 94 S CB -0.863 62.414 63.200 0.129 0.000 1.137 94 S HN 0.584 nan 8.310 nan 0.000 0.457 95 I N 2.019 122.661 120.570 0.121 0.000 2.418 95 I HA 0.600 4.767 4.170 -0.005 0.000 0.287 95 I C 0.300 176.540 176.117 0.204 0.000 1.008 95 I CA -0.673 60.645 61.300 0.030 0.000 1.104 95 I CB 2.007 39.834 38.000 -0.287 0.000 1.264 95 I HN 0.481 nan 8.210 nan 0.000 0.438 96 G N 5.842 114.726 108.800 0.140 0.000 2.719 96 G HA2 0.695 4.652 3.960 -0.005 0.000 0.298 96 G HA3 0.695 4.652 3.960 -0.005 0.000 0.298 96 G C -1.946 173.050 174.900 0.161 0.000 1.433 96 G CA -0.391 44.797 45.100 0.147 0.000 1.034 96 G HN 0.361 nan 8.290 nan 0.000 0.517 97 F N 2.409 122.347 119.950 -0.020 0.000 2.615 97 F HA 0.822 5.346 4.527 -0.004 0.000 0.312 97 F C -1.293 174.478 175.800 -0.049 0.000 1.119 97 F CA -1.197 56.772 58.000 -0.052 0.000 0.979 97 F CB 2.632 41.570 39.000 -0.103 0.000 1.266 97 F HN 0.569 nan 8.300 nan 0.000 0.444 98 M N 8.002 126.801 119.600 -1.335 0.000 2.274 98 M HA 0.498 4.975 4.480 -0.005 0.000 0.272 98 M C -2.977 172.725 176.300 -0.998 0.000 1.053 98 M CA -1.990 52.766 55.300 -0.907 0.000 0.978 98 M CB 1.888 34.247 32.600 -0.402 0.000 1.836 98 M HN 0.232 nan 8.290 nan 0.000 0.484 99 P HA 0.172 nan 4.420 nan 0.000 0.265 99 P C -0.183 176.998 177.300 -0.197 0.000 1.193 99 P CA 0.084 63.011 63.100 -0.287 0.000 0.765 99 P CB 0.601 32.259 31.700 -0.070 0.000 0.823 100 Q N 0.876 120.604 119.800 -0.121 0.000 2.449 100 Q HA -0.164 4.173 4.340 -0.005 0.000 0.214 100 Q C 1.799 177.777 176.000 -0.037 0.000 0.986 100 Q CA 1.648 57.410 55.803 -0.068 0.000 0.893 100 Q CB -0.818 27.902 28.738 -0.029 0.000 0.940 100 Q HN 0.480 nan 8.270 nan 0.000 0.477 101 T N -2.682 111.844 114.554 -0.047 0.000 3.113 101 T HA 0.098 4.445 4.350 -0.005 0.000 0.256 101 T C 1.179 175.863 174.700 -0.026 0.000 1.131 101 T CA 0.989 63.069 62.100 -0.033 0.000 1.074 101 T CB 0.037 68.874 68.868 -0.052 0.000 0.944 101 T HN 0.362 nan 8.240 nan 0.000 0.516 102 G N -0.176 108.608 108.800 -0.026 0.000 3.342 102 G HA2 0.449 4.406 3.960 -0.005 0.000 0.252 102 G HA3 0.449 4.406 3.960 -0.005 0.000 0.252 102 G C 0.254 175.239 174.900 0.142 0.000 1.011 102 G CA -0.258 44.891 45.100 0.082 0.000 0.869 102 G HN 0.455 nan 8.290 nan 0.000 0.514 103 M N -0.842 118.776 119.600 0.031 0.000 2.325 103 M HA 0.583 5.060 4.480 -0.005 0.000 0.224 103 M C 1.775 178.100 176.300 0.042 0.000 0.894 103 M CA 0.409 55.715 55.300 0.009 0.000 1.778 103 M CB 0.272 32.827 32.600 -0.076 0.000 1.198 103 M HN 0.206 nan 8.290 nan 0.000 0.885 104 G N 1.534 110.353 108.800 0.032 0.000 2.774 104 G HA2 -0.359 3.599 3.960 -0.005 0.000 0.760 104 G HA3 -0.359 3.599 3.960 -0.005 0.000 0.760 104 G C 0.754 175.684 174.900 0.049 0.000 1.114 104 G CA 1.595 46.719 45.100 0.040 0.000 0.849 104 G HN 0.970 nan 8.290 nan 0.000 0.796 105 I N -0.837 119.756 120.570 0.038 0.000 2.928 105 I HA 0.143 4.310 4.170 -0.005 0.000 0.266 105 I C 1.008 177.153 176.117 0.047 0.000 1.234 105 I CA 0.886 62.209 61.300 0.039 0.000 1.483 105 I CB -0.362 37.656 38.000 0.030 0.000 1.097 105 I HN 0.254 nan 8.210 nan 0.000 0.455 106 N N 2.901 121.633 118.700 0.052 0.000 2.492 106 N HA 0.234 4.972 4.740 -0.005 0.000 0.260 106 N C -2.387 173.177 175.510 0.090 0.000 1.215 106 N CA -1.411 51.675 53.050 0.061 0.000 0.923 106 N CB 0.341 38.859 38.487 0.052 0.000 1.092 106 N HN 0.058 nan 8.380 nan 0.000 0.448 107 P HA 0.024 nan 4.420 nan 0.000 0.270 107 P C 0.347 177.753 177.300 0.177 0.000 1.223 107 P CA -0.095 63.070 63.100 0.109 0.000 0.785 107 P CB 0.362 32.121 31.700 0.100 0.000 0.923 108 F N 1.184 121.132 119.950 -0.003 0.000 2.113 108 F HA -0.142 4.384 4.527 -0.003 0.000 0.297 108 F C 1.683 177.707 175.800 0.374 0.000 1.103 108 F CA 1.524 59.565 58.000 0.070 0.000 1.248 108 F CB -0.270 38.580 39.000 -0.250 0.000 0.999 108 F HN 0.133 nan 8.300 nan 0.000 0.475 109 F N 0.507 120.620 119.950 0.271 0.000 2.604 109 F HA -0.076 4.447 4.527 -0.006 0.000 0.298 109 F C 1.777 177.625 175.800 0.080 0.000 1.131 109 F CA 0.678 58.781 58.000 0.173 0.000 1.457 109 F CB -1.075 38.037 39.000 0.188 0.000 1.095 109 F HN 0.004 nan 8.300 nan 0.000 0.574 110 D N 0.071 120.617 120.400 0.243 0.000 2.328 110 D HA 0.161 4.798 4.640 -0.005 0.000 0.226 110 D C 0.712 177.030 176.300 0.031 0.000 1.066 110 D CA 0.206 54.280 54.000 0.123 0.000 0.861 110 D CB -0.088 40.778 40.800 0.109 0.000 0.912 110 D HN 0.057 nan 8.370 nan 0.000 0.521 111 A N 1.675 124.477 122.820 -0.031 0.000 2.276 111 A HA 0.494 4.811 4.320 -0.005 0.000 0.300 111 A C -2.205 175.219 177.584 -0.268 0.000 1.235 111 A CA -1.161 50.756 52.037 -0.200 0.000 0.867 111 A CB 0.421 19.167 19.000 -0.423 0.000 1.137 111 A HN -0.091 nan 8.150 nan 0.000 0.527 112 P HA 0.011 nan 4.420 nan 0.000 0.270 112 P C 0.300 177.474 177.300 -0.210 0.000 1.223 112 P CA -0.031 62.983 63.100 -0.143 0.000 0.785 112 P CB 0.338 31.978 31.700 -0.100 0.000 0.923 113 Y N 2.010 122.162 120.300 -0.247 0.000 2.314 113 Y HA -0.087 4.459 4.550 -0.006 0.000 0.293 113 Y C 2.241 178.020 175.900 -0.202 0.000 1.129 113 Y CA 1.690 59.627 58.100 -0.272 0.000 1.201 113 Y CB -0.961 37.382 38.460 -0.196 0.000 0.999 113 Y HN 0.395 nan 8.280 nan 0.000 0.541 114 A N -0.106 122.554 122.820 -0.267 0.000 1.978 114 A HA -0.184 4.133 4.320 -0.005 0.000 0.220 114 A C 1.891 179.306 177.584 -0.282 0.000 1.170 114 A CA 2.019 53.893 52.037 -0.273 0.000 0.636 114 A CB -0.601 18.325 19.000 -0.124 0.000 0.810 114 A HN 0.506 nan 8.150 nan 0.000 0.448 115 D N -0.543 119.700 120.400 -0.262 0.000 2.194 115 D HA -0.033 4.604 4.640 -0.005 0.000 0.204 115 D C 2.033 178.177 176.300 -0.260 0.000 0.964 115 D CA 1.155 55.036 54.000 -0.198 0.000 0.846 115 D CB -0.189 40.509 40.800 -0.171 0.000 0.962 115 D HN 0.258 nan 8.370 nan 0.000 0.490 116 V N 0.749 120.400 119.914 -0.439 0.000 2.379 116 V HA -0.167 3.950 4.120 -0.005 0.000 0.245 116 V C 2.596 178.460 176.094 -0.384 0.000 1.044 116 V CA 1.520 63.558 62.300 -0.437 0.000 1.036 116 V CB -0.397 31.031 31.823 -0.659 0.000 0.664 116 V HN 0.166 nan 8.190 nan 0.000 0.453 117 S N -0.368 114.928 115.700 -0.675 0.000 2.383 117 S HA -0.281 4.187 4.470 -0.005 0.000 0.229 117 S C 2.124 176.626 174.600 -0.162 0.000 1.030 117 S CA 2.131 60.023 58.200 -0.514 0.000 1.002 117 S CB -0.258 62.527 63.200 -0.691 0.000 0.829 117 S HN 0.605 nan 8.310 nan 0.000 0.467 118 K N -0.159 120.173 120.400 -0.113 0.000 2.228 118 K HA 0.026 4.344 4.320 -0.005 0.000 0.202 118 K C 2.053 178.722 176.600 0.116 0.000 1.051 118 K CA 1.009 57.315 56.287 0.031 0.000 0.960 118 K CB -0.599 31.918 32.500 0.028 0.000 0.743 118 K HN 0.441 nan 8.250 nan 0.000 0.458 119 G N 0.992 109.839 108.800 0.079 0.000 2.421 119 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.217 119 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.217 119 G C 1.410 176.376 174.900 0.109 0.000 1.143 119 G CA 0.412 45.573 45.100 0.102 0.000 0.784 119 G HN 0.208 nan 8.290 nan 0.000 0.541 120 I N -0.427 120.201 120.570 0.097 0.000 2.400 120 I HA -0.046 4.122 4.170 -0.005 0.000 0.248 120 I C 2.507 178.757 176.117 0.222 0.000 1.109 120 I CA 0.767 62.152 61.300 0.142 0.000 1.425 120 I CB -0.293 37.781 38.000 0.124 0.000 1.094 120 I HN 0.106 nan 8.210 nan 0.000 0.425 121 H N 1.903 121.007 119.070 0.057 0.000 2.319 121 H HA -0.154 4.398 4.556 -0.006 0.000 0.297 121 H C 2.032 177.444 175.328 0.140 0.000 1.097 121 H CA 1.963 58.048 56.048 0.062 0.000 1.285 121 H CB -0.217 29.516 29.762 -0.049 0.000 1.368 121 H HN 0.280 nan 8.280 nan 0.000 0.495 122 I N -0.848 119.774 120.570 0.086 0.000 2.584 122 I HA -0.119 4.048 4.170 -0.005 0.000 0.255 122 I C 2.276 178.497 176.117 0.172 0.000 1.145 122 I CA 0.893 62.207 61.300 0.024 0.000 1.462 122 I CB -0.075 37.903 38.000 -0.036 0.000 1.102 122 I HN 0.111 nan 8.210 nan 0.000 0.433 123 S N 0.425 116.240 115.700 0.193 0.000 2.421 123 S HA 0.156 4.623 4.470 -0.005 0.000 0.224 123 S C 1.969 176.678 174.600 0.182 0.000 1.035 123 S CA 0.978 59.294 58.200 0.194 0.000 0.953 123 S CB 0.227 63.504 63.200 0.129 0.000 0.810 123 S HN 0.486 nan 8.310 nan 0.000 0.497 124 A N -0.239 122.700 122.820 0.199 0.000 1.969 124 A HA 0.305 4.622 4.320 -0.005 0.000 0.205 124 A C 1.767 179.499 177.584 0.247 0.000 1.364 124 A CA 0.145 52.286 52.037 0.172 0.000 0.756 124 A CB -0.950 18.143 19.000 0.155 0.000 0.988 124 A HN 0.421 nan 8.150 nan 0.000 0.490 125 Y N 2.290 122.702 120.300 0.186 0.000 2.224 125 Y HA -0.213 4.334 4.550 -0.005 0.000 0.289 125 Y C 2.788 178.826 175.900 0.230 0.000 1.146 125 Y CA 2.048 60.264 58.100 0.194 0.000 1.182 125 Y CB -0.049 38.529 38.460 0.197 0.000 0.983 125 Y HN 0.426 nan 8.280 nan 0.000 0.524 126 S N -1.178 114.767 115.700 0.410 0.000 2.442 126 S HA -0.284 4.183 4.470 -0.005 0.000 0.236 126 S C 1.833 176.592 174.600 0.266 0.000 1.007 126 S CA 1.168 59.556 58.200 0.313 0.000 0.965 126 S CB -1.165 62.194 63.200 0.265 0.000 0.773 126 S HN 0.632 nan 8.310 nan 0.000 0.504 127 Y N 2.486 122.872 120.300 0.142 0.000 2.200 127 Y HA 0.091 4.641 4.550 0.001 0.000 0.290 127 Y C 2.661 178.543 175.900 -0.029 0.000 1.137 127 Y CA 0.858 58.972 58.100 0.022 0.000 1.163 127 Y CB -0.889 37.449 38.460 -0.204 0.000 0.988 127 Y HN 0.340 nan 8.280 nan 0.000 0.518 128 A N -1.314 121.452 122.820 -0.090 0.000 1.968 128 A HA -0.100 4.217 4.320 -0.005 0.000 0.217 128 A C 2.358 179.800 177.584 -0.236 0.000 1.169 128 A CA 1.644 53.557 52.037 -0.208 0.000 0.638 128 A CB -0.872 17.945 19.000 -0.307 0.000 0.812 128 A HN 0.459 nan 8.150 nan 0.000 0.446 129 S N -0.165 115.406 115.700 -0.215 0.000 2.338 129 S HA -0.155 4.312 4.470 -0.005 0.000 0.218 129 S C 2.077 176.640 174.600 -0.062 0.000 1.032 129 S CA 1.705 59.852 58.200 -0.088 0.000 0.999 129 S CB -0.446 62.791 63.200 0.063 0.000 0.905 129 S HN 0.571 nan 8.310 nan 0.000 0.439 130 M N 1.425 120.991 119.600 -0.055 0.000 2.115 130 M HA -0.213 4.264 4.480 -0.005 0.000 0.258 130 M C 2.579 178.802 176.300 -0.129 0.000 1.071 130 M CA 1.831 57.089 55.300 -0.071 0.000 1.100 130 M CB -0.848 31.715 32.600 -0.060 0.000 1.292 130 M HN 0.421 nan 8.290 nan 0.000 0.415 131 A N 0.205 122.893 122.820 -0.220 0.000 1.997 131 A HA -0.259 4.058 4.320 -0.005 0.000 0.221 131 A C 2.144 179.620 177.584 -0.180 0.000 1.172 131 A CA 2.303 54.198 52.037 -0.237 0.000 0.645 131 A CB -0.861 17.948 19.000 -0.317 0.000 0.813 131 A HN 0.556 nan 8.150 nan 0.000 0.454 132 K N -0.577 119.741 120.400 -0.137 0.000 2.097 132 K HA 0.001 4.318 4.320 -0.005 0.000 0.205 132 K C 2.111 178.669 176.600 -0.071 0.000 1.050 132 K CA 1.139 57.370 56.287 -0.093 0.000 0.938 132 K CB -0.300 32.164 32.500 -0.060 0.000 0.718 132 K HN 0.365 nan 8.250 nan 0.000 0.442 133 A N 1.211 123.995 122.820 -0.059 0.000 1.874 133 A HA -0.007 4.310 4.320 -0.005 0.000 0.214 133 A C 2.031 179.582 177.584 -0.055 0.000 1.189 133 A CA 0.925 52.941 52.037 -0.036 0.000 0.615 133 A CB -0.440 18.551 19.000 -0.014 0.000 0.830 133 A HN 0.295 nan 8.150 nan 0.000 0.443 134 L N -0.567 120.607 121.223 -0.081 0.000 2.395 134 L HA -0.031 4.306 4.340 -0.005 0.000 0.218 134 L C 2.235 179.024 176.870 -0.134 0.000 1.130 134 L CA -0.100 54.687 54.840 -0.089 0.000 0.826 134 L CB -0.427 41.582 42.059 -0.084 0.000 0.941 134 L HN 0.237 nan 8.230 nan 0.000 0.451 135 L N 1.148 122.243 121.223 -0.212 0.000 2.013 135 L HA -0.144 4.193 4.340 -0.005 0.000 0.212 135 L C -0.209 176.454 176.870 -0.344 0.000 1.073 135 L CA 2.286 56.886 54.840 -0.400 0.000 0.753 135 L CB -1.893 39.797 42.059 -0.615 0.000 0.890 135 L HN 0.157 nan 8.230 nan 0.000 0.432 136 P HA -0.062 nan 4.420 nan 0.000 0.231 136 P C 0.775 178.106 177.300 0.051 0.000 1.158 136 P CA 1.108 64.247 63.100 0.065 0.000 0.763 136 P CB -0.118 31.631 31.700 0.083 0.000 0.805 137 I N -6.842 113.724 120.570 -0.006 0.000 3.326 137 I HA 0.401 4.569 4.170 -0.005 0.000 0.336 137 I C -0.166 175.947 176.117 -0.007 0.000 1.543 137 I CA -0.336 60.967 61.300 0.005 0.000 1.013 137 I CB -0.056 37.944 38.000 -0.001 0.000 1.468 137 I HN -0.292 nan 8.210 nan 0.000 0.515 138 M N 0.981 120.574 119.600 -0.011 0.000 2.664 138 M HA 0.483 4.960 4.480 -0.005 0.000 0.314 138 M C -0.476 175.835 176.300 0.019 0.000 1.200 138 M CA -0.623 54.668 55.300 -0.015 0.000 0.916 138 M CB 1.831 34.398 32.600 -0.055 0.000 1.717 138 M HN 0.147 nan 8.290 nan 0.000 0.470 139 N N 2.395 121.104 118.700 0.015 0.000 2.515 139 N HA 0.444 5.181 4.740 -0.005 0.000 0.279 139 N C -2.492 173.036 175.510 0.031 0.000 1.164 139 N CA -1.103 51.961 53.050 0.024 0.000 0.982 139 N CB 0.591 39.085 38.487 0.012 0.000 1.170 139 N HN 0.335 nan 8.380 nan 0.000 0.474 140 P HA 0.076 nan 4.420 nan 0.000 0.271 140 P C 0.594 177.902 177.300 0.014 0.000 1.216 140 P CA 0.323 63.446 63.100 0.038 0.000 0.776 140 P CB 0.615 32.334 31.700 0.030 0.000 0.881 141 G N 1.574 110.381 108.800 0.011 0.000 2.199 141 G HA2 -0.179 3.779 3.960 -0.005 0.000 0.254 141 G HA3 -0.179 3.779 3.960 -0.005 0.000 0.254 141 G C 0.559 175.455 174.900 -0.007 0.000 0.982 141 G CA -0.014 45.081 45.100 -0.009 0.000 0.632 141 G HN 0.895 nan 8.290 nan 0.000 0.529 142 G N -0.223 108.579 108.800 0.003 0.000 2.653 142 G HA2 0.675 4.632 3.960 -0.005 0.000 0.265 142 G HA3 0.675 4.632 3.960 -0.005 0.000 0.265 142 G C 0.305 175.208 174.900 0.005 0.000 1.237 142 G CA 1.088 46.189 45.100 0.002 0.000 0.946 142 G HN 1.849 nan 8.290 nan 0.000 0.522 143 S N -1.590 114.115 115.700 0.008 0.000 2.550 143 S HA 0.682 5.149 4.470 -0.005 0.000 0.270 143 S C -0.979 173.634 174.600 0.022 0.000 1.145 143 S CA -0.883 57.328 58.200 0.018 0.000 0.852 143 S CB 1.605 64.824 63.200 0.031 0.000 1.119 143 S HN 0.548 nan 8.310 nan 0.000 0.465 144 I N 1.758 122.350 120.570 0.036 0.000 2.603 144 I HA 0.796 4.963 4.170 -0.005 0.000 0.300 144 I C -0.829 175.368 176.117 0.134 0.000 1.017 144 I CA -1.213 60.120 61.300 0.054 0.000 1.098 144 I CB 2.056 40.053 38.000 -0.005 0.000 1.279 144 I HN 0.683 nan 8.210 nan 0.000 0.437 145 V N 3.626 123.650 119.914 0.183 0.000 2.817 145 V HA 0.899 5.017 4.120 -0.005 0.000 0.303 145 V C -0.690 175.558 176.094 0.256 0.000 1.151 145 V CA -0.015 62.400 62.300 0.192 0.000 0.929 145 V CB 1.705 33.595 31.823 0.112 0.000 1.030 145 V HN 0.838 nan 8.190 nan 0.000 0.427 146 G N 5.519 114.405 108.800 0.144 0.000 2.597 146 G HA2 0.689 4.646 3.960 -0.005 0.000 0.317 146 G HA3 0.689 4.646 3.960 -0.005 0.000 0.317 146 G C -0.825 174.071 174.900 -0.007 0.000 1.230 146 G CA -1.088 44.041 45.100 0.050 0.000 0.996 146 G HN 0.686 nan 8.290 nan 0.000 0.490 147 M N 1.179 120.796 119.600 0.030 0.000 2.300 147 M HA 0.433 4.911 4.480 -0.005 0.000 0.348 147 M C -1.042 175.262 176.300 0.006 0.000 1.151 147 M CA -0.784 54.544 55.300 0.047 0.000 1.046 147 M CB 1.370 34.042 32.600 0.119 0.000 1.647 147 M HN 0.567 nan 8.290 nan 0.000 0.451 148 D N 1.445 121.846 120.400 0.002 0.000 2.531 148 D HA 0.610 5.247 4.640 -0.005 0.000 0.244 148 D C -1.992 174.384 176.300 0.127 0.000 1.090 148 D CA -0.340 53.668 54.000 0.014 0.000 0.989 148 D CB 2.089 42.821 40.800 -0.114 0.000 1.433 148 D HN 0.452 nan 8.370 nan 0.000 0.492 149 F N 1.502 121.447 119.950 -0.008 0.000 2.745 149 F HA 0.183 4.714 4.527 0.006 0.000 0.343 149 F C -0.666 175.161 175.800 0.046 0.000 1.196 149 F CA -0.952 57.047 58.000 -0.002 0.000 1.021 149 F CB 1.126 40.124 39.000 -0.004 0.000 1.297 149 F HN 0.152 nan 8.300 nan 0.000 0.486 150 D N 8.216 128.472 120.400 -0.241 0.000 2.899 150 D HA -0.059 4.578 4.640 -0.005 0.000 0.254 150 D C -1.747 174.532 176.300 -0.034 0.000 1.320 150 D CA -0.583 53.349 54.000 -0.114 0.000 0.929 150 D CB 0.801 41.550 40.800 -0.085 0.000 1.148 150 D HN 0.273 nan 8.370 nan 0.000 0.571 151 P HA 0.086 nan 4.420 nan 0.000 0.258 151 P C 0.483 177.816 177.300 0.055 0.000 1.416 151 P CA -0.224 62.945 63.100 0.115 0.000 0.927 151 P CB 0.309 32.103 31.700 0.156 0.000 1.444 152 S N 0.060 115.776 115.700 0.028 0.000 2.528 152 S HA -0.037 4.430 4.470 -0.005 0.000 0.244 152 S C 0.824 175.419 174.600 -0.009 0.000 0.982 152 S CA 0.736 58.942 58.200 0.011 0.000 0.953 152 S CB -0.307 62.896 63.200 0.004 0.000 0.754 152 S HN 0.346 nan 8.310 nan 0.000 0.529 153 R N -0.412 120.083 120.500 -0.009 0.000 2.626 153 R HA 0.577 4.915 4.340 -0.005 0.000 0.274 153 R C -0.878 175.413 176.300 -0.015 0.000 1.031 153 R CA -0.548 55.536 56.100 -0.027 0.000 0.898 153 R CB 1.562 31.834 30.300 -0.047 0.000 1.222 153 R HN 0.137 nan 8.270 nan 0.000 0.455 154 A N 3.688 126.478 122.820 -0.051 0.000 2.406 154 A HA 0.603 4.921 4.320 -0.005 0.000 0.243 154 A C 0.158 177.723 177.584 -0.031 0.000 1.082 154 A CA -0.006 51.987 52.037 -0.073 0.000 0.786 154 A CB 0.311 19.216 19.000 -0.157 0.000 1.029 154 A HN 0.779 nan 8.150 nan 0.000 0.495 155 M N 0.458 120.054 119.600 -0.005 0.000 2.603 155 M HA 0.585 5.063 4.480 -0.005 0.000 0.275 155 M C -3.066 173.256 176.300 0.035 0.000 1.226 155 M CA -1.760 53.560 55.300 0.034 0.000 0.870 155 M CB 1.780 34.443 32.600 0.104 0.000 1.716 155 M HN 0.403 nan 8.290 nan 0.000 0.482 156 P HA 0.390 nan 4.420 nan 0.000 0.274 156 P C 0.416 177.768 177.300 0.086 0.000 1.231 156 P CA 0.856 63.977 63.100 0.036 0.000 0.790 156 P CB 1.411 33.126 31.700 0.025 0.000 0.951 157 A N 1.689 124.559 122.820 0.083 0.000 2.617 157 A HA -0.359 3.958 4.320 -0.005 0.000 0.236 157 A C 1.709 179.391 177.584 0.163 0.000 0.551 157 A CA 1.699 53.802 52.037 0.110 0.000 1.144 157 A CB -3.126 15.931 19.000 0.095 0.000 1.384 157 A HN 0.622 nan 8.150 nan 0.000 0.694 158 Y N 1.226 121.544 120.300 0.031 0.000 2.333 158 Y HA -0.236 4.309 4.550 -0.009 0.000 0.290 158 Y C 1.803 177.740 175.900 0.062 0.000 1.144 158 Y CA 1.558 59.678 58.100 0.033 0.000 1.228 158 Y CB -0.070 38.431 38.460 0.068 0.000 0.985 158 Y HN 0.699 nan 8.280 nan 0.000 0.542 159 N N -0.592 118.161 118.700 0.089 0.000 1.109 159 N HA -0.391 4.347 4.740 -0.005 0.000 0.142 159 N C 0.715 176.206 175.510 -0.031 0.000 0.434 159 N CA 2.379 55.471 53.050 0.069 0.000 0.976 159 N CB -1.626 36.991 38.487 0.216 0.000 1.494 159 N HN 0.517 nan 8.380 nan 0.000 0.474 160 W N 0.607 121.960 121.300 0.090 0.000 2.611 160 W HA 0.090 4.750 4.660 0.000 0.000 0.251 160 W C 2.532 178.982 176.519 -0.114 0.000 1.265 160 W CA 0.448 57.799 57.345 0.011 0.000 1.295 160 W CB -0.299 29.113 29.460 -0.080 0.000 1.129 160 W HN 0.386 nan 8.180 nan 0.000 0.630 161 M N 0.170 119.675 119.600 -0.158 0.000 2.254 161 M HA -0.080 4.398 4.480 -0.005 0.000 0.265 161 M C 1.811 177.890 176.300 -0.369 0.000 1.066 161 M CA 1.883 56.944 55.300 -0.398 0.000 1.123 161 M CB -1.002 31.076 32.600 -0.870 0.000 1.388 161 M HN -0.193 nan 8.290 nan 0.000 0.425 162 T N -0.445 113.918 114.554 -0.319 0.000 2.777 162 T HA -0.075 4.272 4.350 -0.005 0.000 0.266 162 T C 1.828 176.570 174.700 0.069 0.000 1.040 162 T CA 1.726 63.854 62.100 0.047 0.000 1.141 162 T CB -0.651 68.313 68.868 0.160 0.000 0.868 162 T HN 0.252 nan 8.240 nan 0.000 0.444 163 V N 1.734 121.677 119.914 0.049 0.000 2.626 163 V HA -0.073 4.044 4.120 -0.005 0.000 0.252 163 V C 2.887 179.064 176.094 0.138 0.000 1.067 163 V CA 1.356 63.718 62.300 0.104 0.000 1.081 163 V CB -1.224 30.691 31.823 0.154 0.000 0.686 163 V HN 0.535 nan 8.190 nan 0.000 0.468 164 A N -0.409 122.483 122.820 0.121 0.000 1.969 164 A HA -0.123 4.195 4.320 -0.005 0.000 0.218 164 A C 2.282 179.919 177.584 0.089 0.000 1.169 164 A CA 1.223 53.326 52.037 0.110 0.000 0.635 164 A CB -0.276 18.769 19.000 0.075 0.000 0.810 164 A HN 0.380 nan 8.150 nan 0.000 0.445 165 K N 0.191 120.644 120.400 0.088 0.000 2.228 165 K HA 0.036 4.353 4.320 -0.005 0.000 0.202 165 K C 2.189 178.832 176.600 0.072 0.000 1.051 165 K CA 1.132 57.476 56.287 0.094 0.000 0.960 165 K CB -0.391 32.218 32.500 0.182 0.000 0.743 165 K HN 0.432 nan 8.250 nan 0.000 0.458 166 S N 1.314 117.065 115.700 0.085 0.000 2.356 166 S HA -0.125 4.342 4.470 -0.005 0.000 0.223 166 S C 2.112 176.753 174.600 0.068 0.000 1.032 166 S CA 1.297 59.540 58.200 0.073 0.000 1.005 166 S CB -0.168 63.079 63.200 0.078 0.000 0.867 166 S HN 0.433 nan 8.310 nan 0.000 0.449 167 A N 1.255 124.125 122.820 0.083 0.000 1.972 167 A HA 0.016 4.333 4.320 -0.005 0.000 0.219 167 A C 2.082 179.701 177.584 0.058 0.000 1.169 167 A CA 0.965 53.053 52.037 0.085 0.000 0.635 167 A CB -0.653 18.413 19.000 0.111 0.000 0.810 167 A HN 0.465 nan 8.150 nan 0.000 0.446 168 L N -0.440 120.798 121.223 0.025 0.000 2.017 168 L HA -0.211 4.126 4.340 -0.005 0.000 0.208 168 L C 2.553 179.366 176.870 -0.094 0.000 1.073 168 L CA 2.058 56.861 54.840 -0.062 0.000 0.745 168 L CB -0.461 41.534 42.059 -0.107 0.000 0.894 168 L HN 0.531 nan 8.230 nan 0.000 0.432 169 E N -1.048 119.122 120.200 -0.051 0.000 2.110 169 E HA -0.237 4.110 4.350 -0.005 0.000 0.193 169 E C 2.215 178.827 176.600 0.018 0.000 0.988 169 E CA 1.430 57.804 56.400 -0.042 0.000 0.804 169 E CB -0.077 29.615 29.700 -0.013 0.000 0.745 169 E HN 0.362 nan 8.360 nan 0.000 0.458 170 S N 0.124 115.862 115.700 0.064 0.000 2.371 170 S HA -0.098 4.370 4.470 -0.005 0.000 0.224 170 S C 2.116 176.847 174.600 0.219 0.000 1.029 170 S CA 0.639 58.924 58.200 0.142 0.000 0.978 170 S CB 0.001 63.281 63.200 0.133 0.000 0.833 170 S HN 0.057 nan 8.310 nan 0.000 0.466 171 V N 2.624 122.620 119.914 0.137 0.000 2.343 171 V HA -0.144 3.973 4.120 -0.005 0.000 0.247 171 V C 2.394 178.613 176.094 0.208 0.000 1.051 171 V CA 2.073 64.468 62.300 0.159 0.000 1.036 171 V CB -1.136 30.747 31.823 0.100 0.000 0.654 171 V HN 0.613 nan 8.190 nan 0.000 0.451 172 N N 0.594 119.347 118.700 0.087 0.000 2.104 172 N HA -0.224 4.513 4.740 -0.005 0.000 0.190 172 N C 1.916 177.495 175.510 0.115 0.000 1.024 172 N CA 1.684 54.776 53.050 0.070 0.000 0.853 172 N CB -0.220 38.195 38.487 -0.120 0.000 1.008 172 N HN 0.396 nan 8.380 nan 0.000 0.424 173 R N -1.429 119.130 120.500 0.098 0.000 2.120 173 R HA -0.052 4.286 4.340 -0.005 0.000 0.234 173 R C 1.596 177.852 176.300 -0.074 0.000 1.123 173 R CA 1.393 57.491 56.100 -0.004 0.000 0.975 173 R CB -0.301 29.964 30.300 -0.059 0.000 0.866 173 R HN 0.297 nan 8.270 nan 0.000 0.446 174 F N -0.683 119.293 119.950 0.043 0.000 2.335 174 F HA -0.074 4.448 4.527 -0.007 0.000 0.296 174 F C 2.199 178.026 175.800 0.045 0.000 1.091 174 F CA 0.597 58.622 58.000 0.042 0.000 1.399 174 F CB -0.292 38.730 39.000 0.038 0.000 1.067 174 F HN -0.238 nan 8.300 nan 0.000 0.520 175 V N 0.073 120.123 119.914 0.227 0.000 2.343 175 V HA -0.318 3.799 4.120 -0.005 0.000 0.247 175 V C 2.596 178.745 176.094 0.091 0.000 1.051 175 V CA 1.786 64.172 62.300 0.144 0.000 1.036 175 V CB -1.397 30.536 31.823 0.184 0.000 0.654 175 V HN 0.347 nan 8.190 nan 0.000 0.451 176 A N 0.098 122.967 122.820 0.082 0.000 1.933 176 A HA -0.261 4.057 4.320 -0.005 0.000 0.218 176 A C 2.428 180.032 177.584 0.034 0.000 1.175 176 A CA 2.041 54.106 52.037 0.047 0.000 0.628 176 A CB -0.574 18.442 19.000 0.027 0.000 0.814 176 A HN 0.518 nan 8.150 nan 0.000 0.444 177 R N -0.535 119.975 120.500 0.016 0.000 2.081 177 R HA -0.139 4.198 4.340 -0.005 0.000 0.235 177 R C 1.690 178.030 176.300 0.067 0.000 1.131 177 R CA 1.621 57.728 56.100 0.012 0.000 0.960 177 R CB -0.166 30.111 30.300 -0.039 0.000 0.856 177 R HN 0.406 nan 8.270 nan 0.000 0.436 178 E N 0.281 120.538 120.200 0.094 0.000 2.152 178 E HA -0.070 4.277 4.350 -0.005 0.000 0.192 178 E C 1.712 178.413 176.600 0.168 0.000 0.983 178 E CA 1.122 57.601 56.400 0.131 0.000 0.818 178 E CB -0.105 29.661 29.700 0.109 0.000 0.758 178 E HN 0.461 nan 8.360 nan 0.000 0.467 179 A N 0.768 123.642 122.820 0.090 0.000 2.119 179 A HA 0.044 4.362 4.320 -0.005 0.000 0.217 179 A C 2.301 179.974 177.584 0.148 0.000 1.153 179 A CA 1.312 53.388 52.037 0.064 0.000 0.692 179 A CB -0.605 18.397 19.000 0.004 0.000 0.799 179 A HN 0.288 nan 8.150 nan 0.000 0.458 180 G N 0.100 108.976 108.800 0.127 0.000 2.448 180 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.218 180 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.218 180 G C 1.364 176.333 174.900 0.115 0.000 1.135 180 G CA 0.634 45.793 45.100 0.098 0.000 0.784 180 G HN 0.591 nan 8.290 nan 0.000 0.543 181 K N -0.435 120.059 120.400 0.156 0.000 2.616 181 K HA 0.051 4.368 4.320 -0.005 0.000 0.192 181 K C 0.371 176.910 176.600 -0.102 0.000 1.031 181 K CA 0.492 56.791 56.287 0.020 0.000 1.004 181 K CB -0.032 32.455 32.500 -0.022 0.000 0.810 181 K HN 0.520 nan 8.250 nan 0.000 0.497 182 Y N -1.292 119.007 120.300 -0.002 0.000 2.590 182 Y HA 0.209 4.755 4.550 -0.005 0.000 0.263 182 Y C 1.096 176.993 175.900 -0.006 0.000 1.069 182 Y CA -0.241 57.857 58.100 -0.004 0.000 1.242 182 Y CB 1.275 39.733 38.460 -0.004 0.000 1.357 182 Y HN 0.101 nan 8.280 nan 0.000 0.556 183 G N 1.264 110.151 108.800 0.146 0.000 2.182 183 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.248 183 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.248 183 G C -0.454 174.486 174.900 0.067 0.000 1.042 183 G CA 0.294 45.440 45.100 0.077 0.000 0.775 183 G HN 0.137 nan 8.290 nan 0.000 0.501 184 V N 0.115 120.075 119.914 0.077 0.000 2.667 184 V HA 0.671 4.788 4.120 -0.005 0.000 0.308 184 V C 0.782 176.892 176.094 0.028 0.000 1.048 184 V CA -0.992 61.328 62.300 0.033 0.000 0.928 184 V CB 1.782 33.600 31.823 -0.007 0.000 1.004 184 V HN 0.413 nan 8.190 nan 0.000 0.444 185 R N 1.390 121.903 120.500 0.021 0.000 2.598 185 R HA 0.690 5.027 4.340 -0.005 0.000 0.279 185 R C -0.580 175.745 176.300 0.041 0.000 0.984 185 R CA -0.421 55.697 56.100 0.030 0.000 0.999 185 R CB 1.722 32.039 30.300 0.028 0.000 1.114 185 R HN 0.642 nan 8.270 nan 0.000 0.493 186 S N 1.772 117.507 115.700 0.058 0.000 2.779 186 S HA 0.425 4.892 4.470 -0.005 0.000 0.293 186 S C -1.268 173.387 174.600 0.091 0.000 1.150 186 S CA -0.769 57.493 58.200 0.104 0.000 1.057 186 S CB 0.418 63.694 63.200 0.127 0.000 1.021 186 S HN 0.585 nan 8.310 nan 0.000 0.485 187 N N 2.733 121.489 118.700 0.093 0.000 2.525 187 N HA 0.568 5.306 4.740 -0.005 0.000 0.270 187 N C -1.873 173.636 175.510 -0.002 0.000 1.321 187 N CA -0.613 52.457 53.050 0.034 0.000 0.797 187 N CB 1.518 40.023 38.487 0.029 0.000 1.529 187 N HN 0.379 nan 8.380 nan 0.000 0.491 188 L N 0.776 121.954 121.223 -0.075 0.000 2.342 188 L HA 0.555 4.893 4.340 -0.005 0.000 0.271 188 L C -0.508 176.284 176.870 -0.130 0.000 1.008 188 L CA -0.890 53.870 54.840 -0.133 0.000 0.818 188 L CB 1.930 43.861 42.059 -0.213 0.000 1.296 188 L HN 0.262 nan 8.230 nan 0.000 0.427 189 V N 2.516 122.365 119.914 -0.107 0.000 2.334 189 V HA 0.580 4.698 4.120 -0.005 0.000 0.281 189 V C 0.158 176.160 176.094 -0.154 0.000 1.016 189 V CA -0.894 61.341 62.300 -0.108 0.000 0.832 189 V CB 1.407 33.225 31.823 -0.009 0.000 0.999 189 V HN 0.846 nan 8.190 nan 0.000 0.439 190 A N 4.981 127.601 122.820 -0.332 0.000 2.539 190 A HA 0.721 5.038 4.320 -0.005 0.000 0.306 190 A C 0.774 178.264 177.584 -0.157 0.000 1.392 190 A CA 0.154 51.984 52.037 -0.344 0.000 1.060 190 A CB -0.136 18.385 19.000 -0.799 0.000 1.134 190 A HN 1.143 nan 8.150 nan 0.000 0.542 191 A N 2.475 125.288 122.820 -0.013 0.000 2.313 191 A HA 0.661 4.978 4.320 -0.005 0.000 0.261 191 A C 0.972 178.536 177.584 -0.034 0.000 1.090 191 A CA 0.242 52.320 52.037 0.069 0.000 0.807 191 A CB 0.117 19.214 19.000 0.162 0.000 1.055 191 A HN 1.281 nan 8.150 nan 0.000 0.492 192 G N -0.537 108.129 108.800 -0.223 0.000 2.543 192 G HA2 0.574 4.531 3.960 -0.005 0.000 0.290 192 G HA3 0.574 4.531 3.960 -0.005 0.000 0.290 192 G C -2.630 172.090 174.900 -0.302 0.000 1.310 192 G CA -1.365 43.220 45.100 -0.858 0.000 1.025 192 G HN 0.598 nan 8.290 nan 0.000 0.502 193 P HA 0.243 nan 4.420 nan 0.000 0.280 193 P C -0.705 176.715 177.300 0.200 0.000 1.300 193 P CA -0.063 62.946 63.100 -0.152 0.000 0.785 193 P CB 1.045 32.508 31.700 -0.395 0.000 0.874 194 I N 3.985 124.624 120.570 0.116 0.000 2.330 194 I HA 0.294 4.461 4.170 -0.005 0.000 0.289 194 I C 1.218 177.333 176.117 -0.002 0.000 1.001 194 I CA -0.869 60.473 61.300 0.071 0.000 1.193 194 I CB 0.963 39.005 38.000 0.071 0.000 1.345 194 I HN 0.316 nan 8.210 nan 0.000 0.461 195 R N 5.586 126.073 120.500 -0.022 0.000 2.435 195 R HA 0.135 4.473 4.340 -0.005 0.000 0.325 195 R C 0.191 176.479 176.300 -0.021 0.000 1.149 195 R CA 0.050 56.134 56.100 -0.027 0.000 0.995 195 R CB 0.079 30.361 30.300 -0.030 0.000 1.008 195 R HN 0.826 nan 8.270 nan 0.000 0.470 196 T N 0.699 115.246 114.554 -0.013 0.000 2.849 196 T HA 0.068 4.416 4.350 -0.005 0.000 0.276 196 T C 1.463 176.161 174.700 -0.004 0.000 0.971 196 T CA -1.115 60.987 62.100 0.003 0.000 0.949 196 T CB 0.825 69.701 68.868 0.014 0.000 1.093 196 T HN 0.351 nan 8.240 nan 0.000 0.545 197 L N 0.696 121.918 121.223 -0.001 0.000 1.943 197 L HA 0.089 4.426 4.340 -0.005 0.000 0.215 197 L C 2.102 178.971 176.870 -0.002 0.000 1.074 197 L CA 2.410 57.246 54.840 -0.006 0.000 0.759 197 L CB -1.729 40.324 42.059 -0.010 0.000 0.888 197 L HN 0.933 nan 8.230 nan 0.000 0.433 198 A N -0.446 122.378 122.820 0.005 0.000 2.863 198 A HA 0.093 4.410 4.320 -0.005 0.000 0.246 198 A C 1.112 178.693 177.584 -0.003 0.000 1.772 198 A CA 0.915 52.956 52.037 0.008 0.000 1.456 198 A CB -0.654 18.359 19.000 0.021 0.000 0.930 198 A HN 0.718 nan 8.150 nan 0.000 0.630 199 M N -1.369 118.225 119.600 -0.010 0.000 1.680 199 M HA -0.005 4.472 4.480 -0.005 0.000 0.338 199 M C 1.573 177.863 176.300 -0.018 0.000 0.832 199 M CA 1.417 56.705 55.300 -0.021 0.000 1.132 199 M CB -0.545 32.033 32.600 -0.036 0.000 2.249 199 M HN 0.374 nan 8.290 nan 0.000 0.827 200 S N 0.507 116.199 115.700 -0.013 0.000 2.402 200 S HA 0.142 4.609 4.470 -0.005 0.000 0.229 200 S C 1.905 176.501 174.600 -0.007 0.000 1.021 200 S CA 1.022 59.215 58.200 -0.011 0.000 0.974 200 S CB -0.858 62.335 63.200 -0.012 0.000 0.800 200 S HN 0.543 nan 8.310 nan 0.000 0.484 201 A N 2.048 124.865 122.820 -0.005 0.000 1.902 201 A HA 0.023 4.340 4.320 -0.005 0.000 0.217 201 A C 2.054 179.639 177.584 0.001 0.000 1.181 201 A CA 1.491 53.528 52.037 -0.001 0.000 0.623 201 A CB -0.879 18.121 19.000 0.001 0.000 0.818 201 A HN 0.446 nan 8.150 nan 0.000 0.443 202 I N -0.590 119.979 120.570 -0.001 0.000 2.091 202 I HA -0.265 3.902 4.170 -0.005 0.000 0.240 202 I C 2.455 178.575 176.117 0.005 0.000 1.046 202 I CA 1.777 63.079 61.300 0.002 0.000 1.306 202 I CB -0.747 37.252 38.000 -0.002 0.000 1.018 202 I HN 0.196 nan 8.210 nan 0.000 0.404 203 V N 0.709 120.625 119.914 0.004 0.000 2.594 203 V HA -0.154 3.963 4.120 -0.005 0.000 0.253 203 V C 2.313 178.411 176.094 0.007 0.000 1.069 203 V CA 1.984 64.288 62.300 0.007 0.000 1.082 203 V CB -0.988 30.839 31.823 0.007 0.000 0.680 203 V HN 0.552 nan 8.190 nan 0.000 0.469 204 G N -0.871 107.931 108.800 0.004 0.000 2.527 204 G HA2 0.152 4.109 3.960 -0.005 0.000 0.219 204 G HA3 0.152 4.109 3.960 -0.005 0.000 0.219 204 G C 1.288 176.192 174.900 0.006 0.000 1.117 204 G CA 0.705 45.807 45.100 0.004 0.000 0.759 204 G HN 1.383 nan 8.290 nan 0.000 0.556 205 G N -1.199 107.605 108.800 0.007 0.000 2.284 205 G HA2 0.051 4.009 3.960 -0.005 0.000 0.201 205 G HA3 0.051 4.009 3.960 -0.005 0.000 0.201 205 G C 1.297 176.202 174.900 0.009 0.000 0.998 205 G CA 0.813 45.919 45.100 0.008 0.000 0.651 205 G HN 1.164 nan 8.290 nan 0.000 0.489 206 A N -0.296 122.528 122.820 0.008 0.000 2.234 206 A HA 0.397 4.714 4.320 -0.005 0.000 0.216 206 A C 2.089 179.679 177.584 0.010 0.000 1.167 206 A CA 1.926 53.968 52.037 0.008 0.000 0.698 206 A CB -0.152 18.853 19.000 0.008 0.000 0.779 206 A HN 1.081 nan 8.150 nan 0.000 0.475 207 L N -2.139 119.090 121.223 0.011 0.000 2.554 207 L HA 0.416 4.753 4.340 -0.005 0.000 0.225 207 L C 1.036 177.915 176.870 0.015 0.000 1.104 207 L CA 1.387 56.235 54.840 0.013 0.000 0.866 207 L CB -0.100 41.968 42.059 0.015 0.000 1.047 207 L HN 0.655 nan 8.230 nan 0.000 0.468 208 G N -0.827 107.981 108.800 0.013 0.000 2.603 208 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.686 208 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.686 208 G C 0.315 175.223 174.900 0.014 0.000 1.286 208 G CA 0.023 45.131 45.100 0.013 0.000 0.871 208 G HN 0.087 nan 8.290 nan 0.000 0.568 209 E N 0.067 120.275 120.200 0.013 0.000 2.015 209 E HA -0.133 4.214 4.350 -0.005 0.000 0.191 209 E C 2.250 178.859 176.600 0.015 0.000 0.991 209 E CA 2.069 58.477 56.400 0.013 0.000 0.802 209 E CB -0.069 29.638 29.700 0.012 0.000 0.759 209 E HN 0.612 nan 8.360 nan 0.000 0.447 210 E N 1.220 121.429 120.200 0.015 0.000 1.969 210 E HA -0.251 4.097 4.350 -0.005 0.000 0.222 210 E C 1.984 178.596 176.600 0.019 0.000 0.996 210 E CA 1.513 57.923 56.400 0.016 0.000 0.886 210 E CB -0.881 28.829 29.700 0.017 0.000 0.810 210 E HN 0.356 nan 8.360 nan 0.000 0.545 211 A N 0.728 123.561 122.820 0.021 0.000 2.009 211 A HA -0.191 4.126 4.320 -0.005 0.000 0.222 211 A C 2.416 180.014 177.584 0.023 0.000 1.175 211 A CA 2.211 54.262 52.037 0.024 0.000 0.651 211 A CB -1.605 17.410 19.000 0.026 0.000 0.815 211 A HN 0.402 nan 8.150 nan 0.000 0.459 212 G N -1.584 107.228 108.800 0.020 0.000 2.509 212 G HA2 0.141 4.099 3.960 -0.005 0.000 0.218 212 G HA3 0.141 4.099 3.960 -0.005 0.000 0.218 212 G C 1.386 176.298 174.900 0.021 0.000 1.124 212 G CA 1.186 46.297 45.100 0.018 0.000 0.776 212 G HN 0.824 nan 8.290 nan 0.000 0.547 213 A N -0.339 122.494 122.820 0.022 0.000 1.973 213 A HA 0.221 4.539 4.320 -0.005 0.000 0.210 213 A C 2.080 179.681 177.584 0.029 0.000 1.200 213 A CA 1.311 53.362 52.037 0.024 0.000 0.707 213 A CB -0.213 18.799 19.000 0.020 0.000 0.862 213 A HN 0.353 nan 8.150 nan 0.000 0.461 214 Q N -0.371 119.446 119.800 0.029 0.000 2.002 214 Q HA -0.205 4.132 4.340 -0.005 0.000 0.204 214 Q C 1.776 177.802 176.000 0.044 0.000 0.988 214 Q CA 2.043 57.866 55.803 0.034 0.000 0.843 214 Q CB -0.275 28.482 28.738 0.032 0.000 0.908 214 Q HN 0.510 nan 8.270 nan 0.000 0.420 215 I N 1.001 121.595 120.570 0.040 0.000 2.194 215 I HA -0.331 3.836 4.170 -0.005 0.000 0.246 215 I C 2.363 178.510 176.117 0.049 0.000 1.093 215 I CA 1.588 62.913 61.300 0.041 0.000 1.355 215 I CB -0.460 37.554 38.000 0.023 0.000 1.046 215 I HN 0.309 nan 8.210 nan 0.000 0.413 216 Q N -0.699 119.127 119.800 0.043 0.000 2.181 216 Q HA -0.194 4.143 4.340 -0.005 0.000 0.205 216 Q C 2.233 178.273 176.000 0.066 0.000 0.980 216 Q CA 1.024 56.856 55.803 0.049 0.000 0.862 216 Q CB -0.189 28.572 28.738 0.038 0.000 0.905 216 Q HN 0.412 nan 8.270 nan 0.000 0.429 217 L N 0.453 121.714 121.223 0.063 0.000 2.093 217 L HA -0.146 4.191 4.340 -0.005 0.000 0.208 217 L C 2.046 178.977 176.870 0.101 0.000 1.085 217 L CA 1.174 56.055 54.840 0.068 0.000 0.755 217 L CB -0.665 41.424 42.059 0.050 0.000 0.904 217 L HN 0.305 nan 8.230 nan 0.000 0.435 218 L N -0.286 121.010 121.223 0.122 0.000 2.093 218 L HA -0.170 4.167 4.340 -0.005 0.000 0.208 218 L C 2.492 179.537 176.870 0.291 0.000 1.085 218 L CA 1.406 56.366 54.840 0.199 0.000 0.755 218 L CB -1.055 41.128 42.059 0.207 0.000 0.904 218 L HN 0.354 nan 8.230 nan 0.000 0.435 219 E N -0.225 120.094 120.200 0.198 0.000 2.016 219 E HA -0.207 4.141 4.350 -0.005 0.000 0.190 219 E C 1.959 178.699 176.600 0.233 0.000 0.985 219 E CA 0.681 57.201 56.400 0.199 0.000 0.802 219 E CB -0.081 29.684 29.700 0.107 0.000 0.762 219 E HN 0.436 nan 8.360 nan 0.000 0.448 220 E N 0.108 120.403 120.200 0.158 0.000 2.219 220 E HA -0.162 4.185 4.350 -0.005 0.000 0.198 220 E C 1.733 178.420 176.600 0.145 0.000 0.998 220 E CA 1.040 57.520 56.400 0.133 0.000 0.818 220 E CB -0.091 29.661 29.700 0.088 0.000 0.741 220 E HN 0.266 nan 8.360 nan 0.000 0.477 221 G N -0.497 108.396 108.800 0.156 0.000 3.042 221 G HA2 -0.130 3.828 3.960 -0.005 0.000 0.212 221 G HA3 -0.130 3.828 3.960 -0.005 0.000 0.212 221 G C 0.819 175.794 174.900 0.126 0.000 1.166 221 G CA -0.402 44.764 45.100 0.110 0.000 0.767 221 G HN 0.270 nan 8.290 nan 0.000 0.546 222 W N 0.893 122.206 121.300 0.022 0.000 2.580 222 W HA 0.054 4.713 4.660 -0.002 0.000 0.287 222 W C 1.536 178.080 176.519 0.041 0.000 1.175 222 W CA 1.004 58.342 57.345 -0.011 0.000 1.409 222 W CB 0.028 29.467 29.460 -0.035 0.000 1.101 222 W HN 0.292 nan 8.180 nan 0.000 0.558 223 D N 0.470 121.121 120.400 0.419 0.000 2.310 223 D HA -0.214 4.424 4.640 -0.005 0.000 0.212 223 D C 1.722 178.132 176.300 0.184 0.000 0.965 223 D CA 1.074 55.277 54.000 0.339 0.000 0.879 223 D CB 0.122 41.092 40.800 0.282 0.000 0.921 223 D HN 0.262 nan 8.370 nan 0.000 0.510 224 Q N -0.089 119.787 119.800 0.128 0.000 2.096 224 Q HA -0.003 4.334 4.340 -0.005 0.000 0.197 224 Q C 2.273 178.279 176.000 0.010 0.000 0.964 224 Q CA 0.791 56.629 55.803 0.058 0.000 0.838 224 Q CB 0.265 29.028 28.738 0.041 0.000 0.906 224 Q HN 0.111 nan 8.270 nan 0.000 0.444 225 R N 0.041 120.519 120.500 -0.037 0.000 2.073 225 R HA 0.131 4.468 4.340 -0.005 0.000 0.229 225 R C 0.409 176.658 176.300 -0.085 0.000 1.120 225 R CA 0.651 56.680 56.100 -0.118 0.000 0.967 225 R CB -0.167 29.973 30.300 -0.267 0.000 0.862 225 R HN 0.104 nan 8.270 nan 0.000 0.436 226 A N 2.019 124.826 122.820 -0.022 0.000 2.515 226 A HA 0.120 4.437 4.320 -0.005 0.000 0.263 226 A C -1.775 175.845 177.584 0.061 0.000 1.096 226 A CA -0.999 51.068 52.037 0.049 0.000 0.769 226 A CB 0.138 19.264 19.000 0.211 0.000 1.040 226 A HN 0.051 nan 8.150 nan 0.000 0.505 227 P HA -0.146 nan 4.420 nan 0.000 0.218 227 P C 0.811 178.141 177.300 0.050 0.000 1.148 227 P CA 1.287 64.401 63.100 0.024 0.000 0.822 227 P CB -0.010 31.690 31.700 0.000 0.000 0.784 228 I N -5.852 114.768 120.570 0.083 0.000 3.889 228 I HA 0.495 4.663 4.170 -0.005 0.000 0.332 228 I C 0.706 176.899 176.117 0.127 0.000 1.493 228 I CA -0.519 60.835 61.300 0.090 0.000 1.158 228 I CB -0.547 37.509 38.000 0.093 0.000 1.117 228 I HN -0.090 nan 8.210 nan 0.000 0.411 229 G N 1.493 110.383 108.800 0.150 0.000 2.894 229 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.247 229 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.247 229 G C -1.133 173.973 174.900 0.344 0.000 1.442 229 G CA -0.032 45.187 45.100 0.198 0.000 0.897 229 G HN 0.608 nan 8.290 nan 0.000 0.550 230 W N 1.431 122.791 121.300 0.100 0.000 3.216 230 W HA 0.468 5.131 4.660 0.006 0.000 0.335 230 W C -0.821 175.728 176.519 0.049 0.000 1.077 230 W CA -0.900 56.506 57.345 0.101 0.000 1.252 230 W CB 1.664 31.243 29.460 0.199 0.000 1.312 230 W HN 0.689 nan 8.180 nan 0.000 0.446 231 N N 6.221 124.578 118.700 -0.571 0.000 2.469 231 N HA 0.056 4.793 4.740 -0.005 0.000 0.239 231 N C 1.425 176.505 175.510 -0.716 0.000 1.053 231 N CA -0.144 52.627 53.050 -0.464 0.000 0.937 231 N CB 0.666 38.948 38.487 -0.343 0.000 1.163 231 N HN 0.559 nan 8.380 nan 0.000 0.509 232 M N 1.902 121.259 119.600 -0.404 0.000 2.530 232 M HA -0.122 4.355 4.480 -0.005 0.000 0.261 232 M C -0.008 176.181 176.300 -0.184 0.000 1.067 232 M CA 1.398 56.576 55.300 -0.204 0.000 1.071 232 M CB -0.421 32.197 32.600 0.031 0.000 1.405 232 M HN 0.329 nan 8.290 nan 0.000 0.478 233 K N 0.013 120.282 120.400 -0.218 0.000 2.896 233 K HA 0.353 4.671 4.320 -0.005 0.000 0.210 233 K C -1.009 175.465 176.600 -0.211 0.000 1.116 233 K CA -0.292 55.895 56.287 -0.166 0.000 1.050 233 K CB 0.294 32.731 32.500 -0.105 0.000 0.812 233 K HN 0.023 nan 8.250 nan 0.000 0.462 234 D N 0.851 121.071 120.400 -0.301 0.000 2.336 234 D HA 0.267 4.905 4.640 -0.005 0.000 0.248 234 D C 0.145 176.238 176.300 -0.345 0.000 1.326 234 D CA -0.461 53.354 54.000 -0.309 0.000 0.973 234 D CB 1.585 42.215 40.800 -0.284 0.000 1.255 234 D HN 0.187 nan 8.370 nan 0.000 0.558 235 A N 2.623 125.225 122.820 -0.363 0.000 2.235 235 A HA 0.030 4.347 4.320 -0.005 0.000 0.208 235 A C 1.905 179.391 177.584 -0.163 0.000 1.172 235 A CA 0.699 52.584 52.037 -0.253 0.000 0.786 235 A CB -0.176 18.669 19.000 -0.257 0.000 0.804 235 A HN 0.540 nan 8.150 nan 0.000 0.479 236 T N 1.236 115.677 114.554 -0.188 0.000 2.684 236 T HA -0.090 4.257 4.350 -0.005 0.000 0.267 236 T C -0.238 174.444 174.700 -0.031 0.000 1.036 236 T CA 2.055 64.109 62.100 -0.076 0.000 1.148 236 T CB -0.842 67.982 68.868 -0.073 0.000 0.863 236 T HN 0.381 nan 8.240 nan 0.000 0.436 237 P HA -0.031 nan 4.420 nan 0.000 0.218 237 P C 1.518 178.866 177.300 0.080 0.000 1.148 237 P CA 0.639 63.744 63.100 0.009 0.000 0.822 237 P CB -0.106 31.578 31.700 -0.026 0.000 0.784 238 V N 0.174 120.141 119.914 0.088 0.000 2.255 238 V HA -0.204 3.913 4.120 -0.005 0.000 0.243 238 V C 2.470 178.628 176.094 0.106 0.000 1.038 238 V CA 2.170 64.554 62.300 0.140 0.000 1.008 238 V CB -1.788 30.136 31.823 0.167 0.000 0.645 238 V HN 0.077 nan 8.190 nan 0.000 0.449 239 A N -0.171 122.704 122.820 0.091 0.000 1.948 239 A HA -0.298 4.020 4.320 -0.005 0.000 0.220 239 A C 2.237 179.869 177.584 0.079 0.000 1.177 239 A CA 2.287 54.383 52.037 0.098 0.000 0.636 239 A CB -0.506 18.565 19.000 0.119 0.000 0.815 239 A HN 0.581 nan 8.150 nan 0.000 0.449 240 K N -1.248 119.193 120.400 0.068 0.000 2.296 240 K HA -0.017 4.301 4.320 -0.005 0.000 0.200 240 K C 1.831 178.473 176.600 0.069 0.000 1.048 240 K CA 1.382 57.704 56.287 0.059 0.000 0.966 240 K CB -0.098 32.428 32.500 0.044 0.000 0.754 240 K HN 0.475 nan 8.250 nan 0.000 0.466 241 T N 0.499 115.102 114.554 0.083 0.000 2.896 241 T HA -0.051 4.296 4.350 -0.005 0.000 0.263 241 T C 1.952 176.702 174.700 0.084 0.000 1.050 241 T CA 0.737 62.890 62.100 0.088 0.000 1.140 241 T CB 0.015 68.945 68.868 0.103 0.000 0.877 241 T HN -0.086 nan 8.240 nan 0.000 0.457 242 V N 1.310 121.274 119.914 0.083 0.000 2.237 242 V HA -0.219 3.899 4.120 -0.005 0.000 0.245 242 V C 2.849 178.990 176.094 0.079 0.000 1.046 242 V CA 1.487 63.835 62.300 0.080 0.000 1.007 242 V CB -1.022 30.852 31.823 0.085 0.000 0.638 242 V HN 0.561 nan 8.190 nan 0.000 0.445 243 C N 0.580 119.925 119.300 0.075 0.000 2.391 243 C HA -0.230 4.227 4.460 -0.005 0.000 0.276 243 C C 3.126 178.171 174.990 0.091 0.000 1.217 243 C CA 0.981 60.043 59.018 0.074 0.000 1.766 243 C CB -1.573 26.206 27.740 0.063 0.000 2.046 243 C HN 0.665 nan 8.230 nan 0.000 0.475 244 A N -0.367 122.509 122.820 0.094 0.000 1.908 244 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 244 A C 1.923 179.584 177.584 0.128 0.000 1.181 244 A CA 1.557 53.666 52.037 0.119 0.000 0.627 244 A CB -0.535 18.527 19.000 0.104 0.000 0.818 244 A HN 0.478 nan 8.150 nan 0.000 0.445 245 L N -0.689 120.594 121.223 0.099 0.000 2.465 245 L HA 0.090 4.427 4.340 -0.005 0.000 0.224 245 L C 1.948 178.864 176.870 0.078 0.000 1.145 245 L CA 1.025 55.916 54.840 0.086 0.000 0.834 245 L CB -0.367 41.735 42.059 0.072 0.000 0.944 245 L HN 0.375 nan 8.230 nan 0.000 0.451 246 L N -1.953 119.320 121.223 0.082 0.000 2.477 246 L HA 0.081 4.418 4.340 -0.005 0.000 0.220 246 L C 1.534 178.447 176.870 0.071 0.000 1.106 246 L CA 0.114 54.995 54.840 0.068 0.000 0.851 246 L CB -0.271 41.826 42.059 0.064 0.000 0.994 246 L HN 0.276 nan 8.230 nan 0.000 0.462 247 S N -1.422 114.344 115.700 0.110 0.000 2.652 247 S HA 0.077 4.544 4.470 -0.005 0.000 0.267 247 S C 0.577 175.197 174.600 0.033 0.000 1.201 247 S CA -0.582 57.698 58.200 0.134 0.000 0.996 247 S CB 0.652 64.047 63.200 0.324 0.000 1.054 247 S HN 0.097 nan 8.310 nan 0.000 0.561 248 D N -0.723 119.608 120.400 -0.115 0.000 2.328 248 D HA 0.088 4.725 4.640 -0.005 0.000 0.221 248 D C 0.037 176.017 176.300 -0.534 0.000 1.072 248 D CA 0.287 54.093 54.000 -0.323 0.000 0.850 248 D CB -0.190 40.355 40.800 -0.423 0.000 0.922 248 D HN 0.663 nan 8.370 nan 0.000 0.516 249 W N 0.466 121.779 121.300 0.022 0.000 3.405 249 W HA 0.277 4.932 4.660 -0.007 0.000 0.300 249 W C 0.826 177.359 176.519 0.024 0.000 1.286 249 W CA -0.054 57.304 57.345 0.022 0.000 1.762 249 W CB 0.216 29.690 29.460 0.023 0.000 1.087 249 W HN -0.136 nan 8.180 nan 0.000 0.703 250 L N 1.687 122.962 121.223 0.088 0.000 3.132 250 L HA 0.165 4.502 4.340 -0.005 0.000 0.333 250 L C -1.274 175.610 176.870 0.023 0.000 1.293 250 L CA -0.669 54.218 54.840 0.078 0.000 0.809 250 L CB 0.859 42.977 42.059 0.099 0.000 1.244 250 L HN -0.269 nan 8.230 nan 0.000 0.586 251 P HA -0.087 nan 4.420 nan 0.000 0.236 251 P C 0.745 178.035 177.300 -0.016 0.000 1.172 251 P CA 0.772 63.848 63.100 -0.041 0.000 0.759 251 P CB 0.383 32.028 31.700 -0.092 0.000 0.843 252 A N -0.497 122.325 122.820 0.002 0.000 2.631 252 A HA 0.367 4.684 4.320 -0.005 0.000 0.294 252 A C 0.463 178.058 177.584 0.017 0.000 1.156 252 A CA -0.050 51.992 52.037 0.007 0.000 0.963 252 A CB -0.155 18.850 19.000 0.008 0.000 1.202 252 A HN 0.239 nan 8.150 nan 0.000 0.523 253 T N -0.579 113.988 114.554 0.023 0.000 2.928 253 T HA 0.664 5.012 4.350 -0.005 0.000 0.296 253 T C -0.351 174.365 174.700 0.026 0.000 1.000 253 T CA 0.289 62.406 62.100 0.027 0.000 0.989 253 T CB 1.409 70.300 68.868 0.039 0.000 1.005 253 T HN 0.278 nan 8.240 nan 0.000 0.442 254 T N 0.839 115.406 114.554 0.022 0.000 2.696 254 T HA 0.688 5.035 4.350 -0.005 0.000 0.291 254 T C 1.128 175.838 174.700 0.016 0.000 1.095 254 T CA -0.266 61.847 62.100 0.023 0.000 1.026 254 T CB 0.603 69.483 68.868 0.021 0.000 1.390 254 T HN 1.590 nan 8.240 nan 0.000 0.513 255 G N 0.847 109.658 108.800 0.017 0.000 2.439 255 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.305 255 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.305 255 G C -0.197 174.703 174.900 0.000 0.000 0.966 255 G CA 0.951 46.054 45.100 0.005 0.000 0.890 255 G HN 0.863 nan 8.290 nan 0.000 0.513 256 D N -1.092 119.311 120.400 0.004 0.000 2.493 256 D HA 0.665 5.302 4.640 -0.005 0.000 0.239 256 D C 0.126 176.413 176.300 -0.021 0.000 1.049 256 D CA -0.671 53.333 54.000 0.007 0.000 1.008 256 D CB 1.525 42.341 40.800 0.027 0.000 1.398 256 D HN 0.067 nan 8.370 nan 0.000 0.513 257 I N 1.822 122.382 120.570 -0.017 0.000 2.406 257 I HA 0.363 4.531 4.170 -0.005 0.000 0.290 257 I C -0.447 175.611 176.117 -0.099 0.000 0.999 257 I CA -0.772 60.447 61.300 -0.136 0.000 1.124 257 I CB 1.912 39.766 38.000 -0.244 0.000 1.289 257 I HN 0.164 nan 8.210 nan 0.000 0.441 258 I N 6.415 126.888 120.570 -0.162 0.000 2.362 258 I HA 0.258 4.426 4.170 -0.005 0.000 0.289 258 I C -0.916 175.104 176.117 -0.161 0.000 0.994 258 I CA -0.234 61.054 61.300 -0.021 0.000 1.158 258 I CB 0.920 38.939 38.000 0.031 0.000 1.315 258 I HN 0.273 nan 8.210 nan 0.000 0.451 259 Y N 5.810 126.087 120.300 -0.038 0.000 2.425 259 Y HA 0.536 5.083 4.550 -0.005 0.000 0.347 259 Y C 0.654 176.575 175.900 0.034 0.000 0.976 259 Y CA -0.948 57.108 58.100 -0.073 0.000 1.190 259 Y CB 0.982 39.296 38.460 -0.244 0.000 1.136 259 Y HN 0.581 nan 8.280 nan 0.000 0.517 260 A N 3.004 125.898 122.820 0.123 0.000 3.173 260 A HA 0.310 4.627 4.320 -0.005 0.000 0.304 260 A C 0.037 177.729 177.584 0.179 0.000 1.318 260 A CA -0.484 51.675 52.037 0.202 0.000 1.069 260 A CB -0.625 18.498 19.000 0.206 0.000 1.147 260 A HN 0.720 nan 8.150 nan 0.000 0.547 261 D N -0.194 120.271 120.400 0.110 0.000 2.650 261 D HA 0.236 4.873 4.640 -0.005 0.000 0.265 261 D C 0.885 177.192 176.300 0.013 0.000 1.339 261 D CA 0.225 54.112 54.000 -0.188 0.000 0.816 261 D CB -0.488 40.336 40.800 0.040 0.000 1.091 261 D HN 0.802 nan 8.370 nan 0.000 0.483 262 G N 0.239 109.210 108.800 0.285 0.000 2.233 262 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.270 262 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.270 262 G C 1.256 176.253 174.900 0.161 0.000 1.011 262 G CA 0.607 45.904 45.100 0.327 0.000 0.762 262 G HN 1.472 nan 8.290 nan 0.000 0.511 263 G N -1.598 107.276 108.800 0.122 0.000 2.155 263 G HA2 0.070 4.027 3.960 -0.005 0.000 0.257 263 G HA3 0.070 4.027 3.960 -0.005 0.000 0.257 263 G C 1.391 176.221 174.900 -0.117 0.000 0.983 263 G CA 1.283 46.384 45.100 0.001 0.000 0.676 263 G HN 2.117 nan 8.290 nan 0.000 0.528 264 A N -0.070 122.685 122.820 -0.107 0.000 2.216 264 A HA 0.278 4.595 4.320 -0.005 0.000 0.214 264 A C 1.641 178.956 177.584 -0.447 0.000 1.160 264 A CA 1.985 53.799 52.037 -0.371 0.000 0.725 264 A CB -0.591 17.950 19.000 -0.764 0.000 0.784 264 A HN 1.383 nan 8.150 nan 0.000 0.472 265 H N -2.864 115.974 119.070 -0.387 0.000 2.562 265 H HA 0.096 4.636 4.556 -0.026 0.000 0.267 265 H C 1.602 176.737 175.328 -0.321 0.000 0.959 265 H CA 1.188 57.005 56.048 -0.386 0.000 1.204 265 H CB -0.378 29.178 29.762 -0.344 0.000 1.430 265 H HN 0.324 nan 8.280 nan 0.000 0.545 266 T N -1.997 112.106 114.554 -0.752 0.000 3.129 266 T HA 0.077 4.424 4.350 -0.005 0.000 0.251 266 T C 0.404 174.905 174.700 -0.331 0.000 1.117 266 T CA -0.412 61.339 62.100 -0.583 0.000 1.034 266 T CB 0.032 68.550 68.868 -0.582 0.000 0.968 266 T HN 0.196 nan 8.240 nan 0.000 0.526 267 Q N 0.644 120.270 119.800 -0.291 0.000 2.353 267 Q HA 0.456 4.793 4.340 -0.005 0.000 0.268 267 Q C 0.291 176.171 176.000 -0.201 0.000 1.045 267 Q CA -0.663 55.014 55.803 -0.211 0.000 0.811 267 Q CB 2.211 30.840 28.738 -0.183 0.000 1.305 267 Q HN 0.211 nan 8.270 nan 0.000 0.447 268 L N 1.696 122.826 121.223 -0.155 0.000 2.375 268 L HA 0.235 4.572 4.340 -0.005 0.000 0.215 268 L C -0.239 176.558 176.870 -0.123 0.000 1.108 268 L CA 1.322 56.080 54.840 -0.137 0.000 0.830 268 L CB 0.458 42.452 42.059 -0.108 0.000 0.959 268 L HN 0.433 nan 8.230 nan 0.000 0.457 269 L N 0.000 121.157 121.223 -0.111 0.000 2.949 269 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 269 L CA 0.000 54.787 54.840 -0.089 0.000 0.813 269 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502