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_C 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 0.000 174.724 174.700 0.040 0.000 1.109 2 T CA 0.000 62.118 62.100 0.030 0.000 1.349 2 T CB 0.000 68.878 68.868 0.017 0.000 0.612 3 G N 0.721 109.539 108.800 0.031 0.000 3.276 3 G HA2 0.082 4.042 3.960 -0.000 0.000 0.540 3 G HA3 0.082 4.042 3.960 -0.000 0.000 0.540 3 G C 0.768 175.704 174.900 0.059 0.000 0.717 3 G CA 0.275 45.397 45.100 0.037 0.000 1.000 3 G HN 1.475 nan 8.290 nan 0.000 0.509 4 L N 1.617 122.876 121.223 0.060 0.000 2.313 4 L HA 0.128 4.468 4.340 -0.000 0.000 0.214 4 L C 1.836 178.774 176.870 0.113 0.000 1.119 4 L CA 0.968 55.867 54.840 0.098 0.000 0.809 4 L CB -0.030 42.073 42.059 0.074 0.000 0.933 4 L HN 0.542 nan 8.230 nan 0.000 0.449 5 L N -0.603 120.664 121.223 0.073 0.000 2.857 5 L HA 0.211 4.551 4.340 -0.000 0.000 0.249 5 L C -0.211 176.685 176.870 0.043 0.000 1.172 5 L CA -0.271 54.605 54.840 0.059 0.000 0.980 5 L CB -0.097 41.988 42.059 0.044 0.000 1.299 5 L HN -0.004 nan 8.230 nan 0.000 0.535 6 D N 1.409 121.836 120.400 0.044 0.000 3.046 6 D HA 0.205 4.845 4.640 -0.000 0.000 0.213 6 D C 1.484 177.798 176.300 0.023 0.000 1.074 6 D CA 1.637 55.656 54.000 0.032 0.000 0.785 6 D CB 0.157 40.978 40.800 0.036 0.000 1.160 6 D HN 0.379 nan 8.370 nan 0.000 0.524 7 G N 1.943 110.753 108.800 0.016 0.000 2.379 7 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.297 7 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.297 7 G C -0.042 174.863 174.900 0.009 0.000 1.004 7 G CA 0.301 45.408 45.100 0.011 0.000 0.921 7 G HN 0.511 nan 8.290 nan 0.000 0.511 8 K N 0.023 120.429 120.400 0.011 0.000 2.244 8 K HA 0.390 4.710 4.320 -0.000 0.000 0.260 8 K C 0.301 176.904 176.600 0.005 0.000 0.951 8 K CA -1.006 55.286 56.287 0.009 0.000 0.826 8 K CB 1.065 33.573 32.500 0.014 0.000 1.108 8 K HN 0.091 nan 8.250 nan 0.000 0.433 9 R N 3.696 124.196 120.500 0.001 0.000 2.216 9 R HA 0.344 4.684 4.340 -0.000 0.000 0.332 9 R C -0.114 176.184 176.300 -0.003 0.000 1.056 9 R CA -0.141 55.957 56.100 -0.003 0.000 0.901 9 R CB -0.152 30.145 30.300 -0.005 0.000 1.039 9 R HN 0.566 nan 8.270 nan 0.000 0.456 10 I N 4.296 124.864 120.570 -0.003 0.000 2.410 10 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 10 I C 0.192 176.306 176.117 -0.005 0.000 1.009 10 I CA -0.843 60.456 61.300 -0.002 0.000 1.111 10 I CB 1.911 39.914 38.000 0.005 0.000 1.262 10 I HN 0.324 nan 8.210 nan 0.000 0.443 11 L N 7.909 129.127 121.223 -0.007 0.000 2.360 11 L HA 0.493 4.833 4.340 -0.000 0.000 0.276 11 L C -0.874 175.994 176.870 -0.002 0.000 1.121 11 L CA -0.083 54.752 54.840 -0.009 0.000 0.845 11 L CB 0.850 42.900 42.059 -0.015 0.000 1.143 11 L HN 0.365 nan 8.230 nan 0.000 0.452 12 V N 4.206 124.117 119.914 -0.004 0.000 2.823 12 V HA 0.632 4.751 4.120 -0.000 0.000 0.312 12 V C -0.095 175.999 176.094 -0.000 0.000 1.072 12 V CA -0.277 62.024 62.300 0.002 0.000 0.937 12 V CB 2.109 33.930 31.823 -0.004 0.000 1.013 12 V HN 0.981 nan 8.190 nan 0.000 0.430 13 S N 1.298 116.997 115.700 -0.001 0.000 2.851 13 S HA 0.901 5.370 4.470 -0.000 0.000 0.317 13 S C 0.832 175.427 174.600 -0.009 0.000 1.144 13 S CA 0.132 58.323 58.200 -0.014 0.000 0.862 13 S CB 1.543 64.711 63.200 -0.053 0.000 1.259 13 S HN 2.209 nan 8.310 nan 0.000 0.564 14 G N 0.208 108.993 108.800 -0.025 0.000 2.347 14 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.247 14 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.247 14 G C 0.176 175.097 174.900 0.035 0.000 1.037 14 G CA 0.117 45.211 45.100 -0.009 0.000 0.622 14 G HN 0.885 nan 8.290 nan 0.000 0.521 15 I N 0.749 121.355 120.570 0.061 0.000 2.880 15 I HA 0.165 4.335 4.170 -0.000 0.000 0.296 15 I C 1.422 177.587 176.117 0.079 0.000 1.220 15 I CA 1.375 62.735 61.300 0.101 0.000 1.435 15 I CB 0.812 38.894 38.000 0.137 0.000 1.339 15 I HN 0.309 nan 8.210 nan 0.000 0.583 16 I N 3.619 124.229 120.570 0.066 0.000 5.409 16 I HA -0.014 4.156 4.170 -0.000 0.000 0.367 16 I C 0.233 176.346 176.117 -0.006 0.000 1.127 16 I CA 0.752 62.075 61.300 0.038 0.000 1.619 16 I CB 0.423 38.450 38.000 0.044 0.000 2.019 16 I HN 0.724 nan 8.210 nan 0.000 0.684 17 T N -2.285 112.245 114.554 -0.039 0.000 2.778 17 T HA 0.451 4.801 4.350 -0.000 0.000 0.293 17 T C -0.228 174.293 174.700 -0.298 0.000 1.144 17 T CA 0.179 62.203 62.100 -0.126 0.000 1.010 17 T CB 1.325 70.142 68.868 -0.086 0.000 1.325 17 T HN 0.149 nan 8.240 nan 0.000 0.515 18 D N -0.657 119.488 120.400 -0.425 0.000 2.370 18 D HA 0.206 4.845 4.640 -0.000 0.000 0.230 18 D C 1.244 177.261 176.300 -0.472 0.000 1.143 18 D CA 0.124 53.656 54.000 -0.779 0.000 0.834 18 D CB 0.023 40.444 40.800 -0.632 0.000 0.944 18 D HN 0.508 nan 8.370 nan 0.000 0.504 19 S N -1.538 114.021 115.700 -0.234 0.000 2.728 19 S HA 0.112 4.582 4.470 -0.000 0.000 0.257 19 S C 0.670 175.307 174.600 0.061 0.000 1.060 19 S CA -0.228 57.941 58.200 -0.051 0.000 1.126 19 S CB -0.438 62.749 63.200 -0.022 0.000 1.099 19 S HN 0.208 nan 8.310 nan 0.000 0.617 20 S N 1.553 117.271 115.700 0.030 0.000 2.576 20 S HA 0.452 4.922 4.470 -0.000 0.000 0.276 20 S C 1.145 175.859 174.600 0.190 0.000 1.339 20 S CA -0.718 57.539 58.200 0.095 0.000 1.039 20 S CB 0.010 63.255 63.200 0.074 0.000 0.902 20 S HN 0.347 nan 8.310 nan 0.000 0.516 21 I N 1.598 122.273 120.570 0.174 0.000 2.614 21 I HA -0.094 4.075 4.170 -0.000 0.000 0.258 21 I C 2.617 178.841 176.117 0.178 0.000 1.189 21 I CA 1.136 62.557 61.300 0.202 0.000 1.462 21 I CB -0.739 37.341 38.000 0.133 0.000 1.092 21 I HN 0.851 nan 8.210 nan 0.000 0.442 22 A N 0.411 123.315 122.820 0.140 0.000 2.067 22 A HA -0.176 4.143 4.320 -0.000 0.000 0.219 22 A C 2.110 179.766 177.584 0.119 0.000 1.158 22 A CA 1.101 53.202 52.037 0.107 0.000 0.661 22 A CB -0.592 18.455 19.000 0.078 0.000 0.801 22 A HN 0.504 nan 8.150 nan 0.000 0.452 23 F N -1.088 118.865 119.950 0.006 0.000 2.317 23 F HA 0.076 4.603 4.527 -0.000 0.000 0.290 23 F C 2.272 178.053 175.800 -0.032 0.000 1.075 23 F CA 1.178 59.152 58.000 -0.043 0.000 1.380 23 F CB -0.125 38.808 39.000 -0.111 0.000 1.093 23 F HN 0.284 nan 8.300 nan 0.000 0.524 24 H N 0.731 119.921 119.070 0.201 0.000 2.357 24 H HA -0.074 4.482 4.556 -0.000 0.000 0.301 24 H C 2.431 177.752 175.328 -0.012 0.000 1.082 24 H CA 2.024 58.133 56.048 0.101 0.000 1.342 24 H CB -0.376 29.464 29.762 0.130 0.000 1.389 24 H HN 0.313 nan 8.280 nan 0.000 0.511 25 I N 0.470 121.123 120.570 0.137 0.000 2.039 25 I HA -0.335 3.835 4.170 -0.000 0.000 0.233 25 I C 2.816 178.930 176.117 -0.006 0.000 1.040 25 I CA 1.352 62.691 61.300 0.064 0.000 1.308 25 I CB -0.526 37.510 38.000 0.061 0.000 1.035 25 I HN 0.170 nan 8.210 nan 0.000 0.392 26 A N 0.407 123.189 122.820 -0.063 0.000 1.948 26 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 26 A C 2.395 179.871 177.584 -0.180 0.000 1.177 26 A CA 2.049 54.014 52.037 -0.120 0.000 0.636 26 A CB -0.845 18.061 19.000 -0.157 0.000 0.815 26 A HN 0.426 nan 8.150 nan 0.000 0.449 27 R N -0.568 119.758 120.500 -0.289 0.000 2.200 27 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 27 R C 1.614 177.856 176.300 -0.097 0.000 1.127 27 R CA 1.591 57.524 56.100 -0.279 0.000 0.989 27 R CB -0.222 29.878 30.300 -0.333 0.000 0.869 27 R HN 0.417 nan 8.270 nan 0.000 0.459 28 V N -0.125 119.761 119.914 -0.046 0.000 2.403 28 V HA -0.004 4.116 4.120 -0.000 0.000 0.239 28 V C 2.353 178.440 176.094 -0.012 0.000 1.041 28 V CA 1.410 63.706 62.300 -0.007 0.000 1.051 28 V CB -0.686 31.148 31.823 0.018 0.000 0.704 28 V HN 0.408 nan 8.190 nan 0.000 0.472 29 A N -0.526 122.287 122.820 -0.011 0.000 1.997 29 A HA -0.374 3.946 4.320 -0.000 0.000 0.221 29 A C 2.188 179.765 177.584 -0.013 0.000 1.172 29 A CA 2.603 54.638 52.037 -0.003 0.000 0.645 29 A CB -0.627 18.371 19.000 -0.003 0.000 0.813 29 A HN 0.626 nan 8.150 nan 0.000 0.454 30 Q N -0.750 119.029 119.800 -0.035 0.000 2.123 30 Q HA -0.146 4.194 4.340 -0.000 0.000 0.199 30 Q C 1.741 177.728 176.000 -0.023 0.000 0.966 30 Q CA 1.421 57.202 55.803 -0.037 0.000 0.845 30 Q CB -0.067 28.630 28.738 -0.067 0.000 0.907 30 Q HN 0.807 nan 8.270 nan 0.000 0.439 31 E N -0.356 119.832 120.200 -0.020 0.000 2.347 31 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 31 E C 1.386 177.986 176.600 0.001 0.000 1.008 31 E CA 0.391 56.785 56.400 -0.009 0.000 0.852 31 E CB 0.258 29.955 29.700 -0.005 0.000 0.783 31 E HN 0.293 nan 8.360 nan 0.000 0.505 32 Q N -0.764 119.038 119.800 0.004 0.000 2.319 32 Q HA 0.106 4.446 4.340 -0.000 0.000 0.202 32 Q C 1.164 177.175 176.000 0.018 0.000 0.896 32 Q CA 0.663 56.475 55.803 0.015 0.000 0.942 32 Q CB 1.546 30.297 28.738 0.023 0.000 1.083 32 Q HN 0.418 nan 8.270 nan 0.000 0.510 33 G N 0.372 109.177 108.800 0.009 0.000 2.218 33 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 33 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 33 G C 0.470 175.374 174.900 0.007 0.000 0.994 33 G CA -0.079 45.027 45.100 0.010 0.000 0.637 33 G HN 0.562 nan 8.290 nan 0.000 0.505 34 A N 0.219 123.042 122.820 0.006 0.000 2.547 34 A HA 0.458 4.778 4.320 -0.000 0.000 0.233 34 A C 0.746 178.328 177.584 -0.004 0.000 1.067 34 A CA 1.130 53.169 52.037 0.004 0.000 0.763 34 A CB 0.335 19.336 19.000 0.002 0.000 1.007 34 A HN 0.582 nan 8.150 nan 0.000 0.506 35 Q N 2.176 121.974 119.800 -0.003 0.000 2.563 35 Q HA 0.394 4.734 4.340 -0.000 0.000 0.232 35 Q C -1.003 174.992 176.000 -0.010 0.000 1.106 35 Q CA -0.066 55.733 55.803 -0.007 0.000 0.913 35 Q CB 0.240 28.976 28.738 -0.004 0.000 1.175 35 Q HN 0.688 nan 8.270 nan 0.000 0.540 36 L N 1.940 123.154 121.223 -0.016 0.000 2.452 36 L HA 0.419 4.759 4.340 -0.000 0.000 0.267 36 L C 0.004 176.864 176.870 -0.017 0.000 1.188 36 L CA -0.560 54.268 54.840 -0.019 0.000 0.821 36 L CB 1.010 43.050 42.059 -0.031 0.000 1.102 36 L HN 0.153 nan 8.230 nan 0.000 0.470 37 V N 3.658 123.562 119.914 -0.015 0.000 2.524 37 V HA 0.390 4.510 4.120 -0.000 0.000 0.297 37 V C -0.059 176.028 176.094 -0.012 0.000 1.035 37 V CA -0.394 61.898 62.300 -0.014 0.000 0.867 37 V CB 1.914 33.729 31.823 -0.014 0.000 1.004 37 V HN 0.495 nan 8.190 nan 0.000 0.426 38 L N 4.184 125.402 121.223 -0.009 0.000 2.375 38 L HA 0.844 5.184 4.340 -0.000 0.000 0.268 38 L C 0.301 177.173 176.870 0.003 0.000 1.058 38 L CA -0.368 54.471 54.840 -0.002 0.000 0.803 38 L CB 2.214 44.275 42.059 0.003 0.000 1.212 38 L HN 0.773 nan 8.230 nan 0.000 0.451 39 T N -1.435 113.126 114.554 0.012 0.000 2.912 39 T HA 0.749 5.099 4.350 -0.000 0.000 0.299 39 T C -0.358 174.367 174.700 0.041 0.000 1.052 39 T CA -0.688 61.424 62.100 0.020 0.000 0.996 39 T CB 1.999 70.874 68.868 0.013 0.000 1.070 39 T HN 0.758 nan 8.240 nan 0.000 0.465 40 G N 0.700 109.537 108.800 0.062 0.000 2.714 40 G HA2 0.630 4.590 3.960 -0.000 0.000 0.292 40 G HA3 0.630 4.590 3.960 -0.000 0.000 0.292 40 G C -0.699 174.307 174.900 0.177 0.000 1.308 40 G CA -0.924 44.233 45.100 0.095 0.000 0.964 40 G HN 0.561 nan 8.290 nan 0.000 0.484 41 F N 0.327 120.269 119.950 -0.013 0.000 2.335 41 F HA 0.225 4.752 4.527 -0.000 0.000 0.249 41 F C 1.895 177.684 175.800 -0.019 0.000 1.162 41 F CA 1.423 59.408 58.000 -0.025 0.000 1.015 41 F CB -0.025 38.939 39.000 -0.060 0.000 1.054 41 F HN 0.480 nan 8.300 nan 0.000 0.587 42 D N -1.037 118.975 120.400 -0.647 0.000 2.431 42 D HA 0.166 4.806 4.640 -0.000 0.000 0.213 42 D C -0.032 176.100 176.300 -0.280 0.000 1.130 42 D CA 0.001 53.616 54.000 -0.642 0.000 0.834 42 D CB -0.068 40.123 40.800 -1.014 0.000 0.985 42 D HN 0.136 nan 8.370 nan 0.000 0.504 43 R N 1.068 121.480 120.500 -0.146 0.000 2.629 43 R HA 0.225 4.565 4.340 -0.000 0.000 0.275 43 R C 0.110 176.390 176.300 -0.033 0.000 1.719 43 R CA -0.454 55.599 56.100 -0.078 0.000 1.472 43 R CB 0.992 31.257 30.300 -0.057 0.000 1.237 43 R HN 0.079 nan 8.270 nan 0.000 0.589 44 L N 0.627 121.831 121.223 -0.032 0.000 2.341 44 L HA 0.089 4.429 4.340 -0.000 0.000 0.214 44 L C 1.207 178.070 176.870 -0.010 0.000 1.115 44 L CA 1.255 56.088 54.840 -0.012 0.000 0.820 44 L CB -0.285 41.767 42.059 -0.012 0.000 0.944 44 L HN 0.306 nan 8.230 nan 0.000 0.452 45 R N -0.134 120.355 120.500 -0.019 0.000 3.782 45 R HA 0.253 4.593 4.340 -0.000 0.000 0.291 45 R C 0.654 176.944 176.300 -0.015 0.000 1.539 45 R CA 0.012 56.102 56.100 -0.016 0.000 1.345 45 R CB 0.527 30.815 30.300 -0.020 0.000 1.408 45 R HN 0.278 nan 8.270 nan 0.000 0.654 46 L N -0.980 120.237 121.223 -0.010 0.000 1.791 46 L HA 0.106 4.445 4.340 -0.000 0.000 0.194 46 L C 1.487 178.355 176.870 -0.003 0.000 1.229 46 L CA 0.282 55.115 54.840 -0.011 0.000 1.234 46 L CB 0.047 42.097 42.059 -0.016 0.000 2.550 46 L HN 0.165 nan 8.230 nan 0.000 0.511 47 I N -1.493 119.081 120.570 0.007 0.000 2.546 47 I HA -0.159 4.011 4.170 -0.000 0.000 0.255 47 I C 2.014 178.152 176.117 0.034 0.000 1.163 47 I CA 1.533 62.848 61.300 0.024 0.000 1.457 47 I CB -0.370 37.654 38.000 0.039 0.000 1.092 47 I HN 0.481 nan 8.210 nan 0.000 0.434 48 Q N 1.824 121.638 119.800 0.023 0.000 2.119 48 Q HA -0.204 4.136 4.340 -0.000 0.000 0.201 48 Q C 2.469 178.485 176.000 0.027 0.000 0.972 48 Q CA 1.389 57.207 55.803 0.025 0.000 0.847 48 Q CB -0.146 28.599 28.738 0.012 0.000 0.903 48 Q HN 0.507 nan 8.270 nan 0.000 0.433 49 R N -0.118 120.390 120.500 0.013 0.000 2.285 49 R HA -0.054 4.285 4.340 -0.000 0.000 0.213 49 R C 1.461 177.767 176.300 0.010 0.000 1.068 49 R CA 0.508 56.613 56.100 0.007 0.000 1.004 49 R CB 0.147 30.443 30.300 -0.006 0.000 0.873 49 R HN 0.353 nan 8.270 nan 0.000 0.467 50 I N -0.106 120.477 120.570 0.022 0.000 2.628 50 I HA -0.109 4.061 4.170 -0.000 0.000 0.255 50 I C 2.109 178.322 176.117 0.160 0.000 1.119 50 I CA 1.256 62.568 61.300 0.020 0.000 1.448 50 I CB -0.997 37.000 38.000 -0.004 0.000 1.133 50 I HN 0.214 nan 8.210 nan 0.000 0.438 51 T N -2.841 111.809 114.554 0.159 0.000 3.113 51 T HA 0.010 4.360 4.350 -0.000 0.000 0.256 51 T C 1.055 175.820 174.700 0.107 0.000 1.131 51 T CA 0.426 62.629 62.100 0.171 0.000 1.074 51 T CB -0.261 68.663 68.868 0.094 0.000 0.944 51 T HN 0.125 nan 8.240 nan 0.000 0.516 52 D N 1.645 122.094 120.400 0.082 0.000 2.324 52 D HA 0.100 4.740 4.640 -0.000 0.000 0.235 52 D C 0.635 176.975 176.300 0.065 0.000 1.095 52 D CA 0.163 54.195 54.000 0.053 0.000 0.871 52 D CB 0.198 41.017 40.800 0.032 0.000 0.906 52 D HN 0.458 nan 8.370 nan 0.000 0.522 53 R N 0.603 121.175 120.500 0.119 0.000 2.782 53 R HA 0.371 4.711 4.340 -0.000 0.000 0.293 53 R C -0.496 175.935 176.300 0.219 0.000 1.333 53 R CA -0.143 56.042 56.100 0.142 0.000 1.479 53 R CB 0.880 31.251 30.300 0.118 0.000 1.306 53 R HN -0.028 nan 8.270 nan 0.000 0.654 54 L N 0.508 121.790 121.223 0.098 0.000 2.350 54 L HA 0.500 4.840 4.340 -0.000 0.000 0.260 54 L C -1.378 175.488 176.870 -0.006 0.000 1.015 54 L CA -2.047 52.795 54.840 0.004 0.000 0.821 54 L CB 2.574 44.584 42.059 -0.081 0.000 1.370 54 L HN 0.019 nan 8.230 nan 0.000 0.416 55 P HA 0.000 nan 4.420 nan 0.000 0.236 55 P C -0.282 177.008 177.300 -0.017 0.000 1.172 55 P CA 0.586 63.676 63.100 -0.016 0.000 0.759 55 P CB 0.390 32.076 31.700 -0.024 0.000 0.843 56 A N -0.244 122.562 122.820 -0.023 0.000 2.569 56 A HA 0.495 4.815 4.320 -0.000 0.000 0.292 56 A C -1.231 176.342 177.584 -0.018 0.000 1.032 56 A CA -1.028 50.999 52.037 -0.017 0.000 0.669 56 A CB 0.833 19.821 19.000 -0.020 0.000 1.290 56 A HN 0.068 nan 8.150 nan 0.000 0.422 57 K N 0.544 120.937 120.400 -0.010 0.000 2.118 57 K HA 0.865 5.185 4.320 -0.000 0.000 0.267 57 K C -0.207 176.386 176.600 -0.012 0.000 0.991 57 K CA 0.075 56.358 56.287 -0.007 0.000 0.916 57 K CB 1.912 34.411 32.500 -0.002 0.000 1.041 57 K HN 1.709 nan 8.250 nan 0.000 0.455 58 A N 2.578 125.391 122.820 -0.011 0.000 2.520 58 A HA 0.508 4.828 4.320 -0.000 0.000 0.298 58 A C -2.667 174.913 177.584 -0.008 0.000 1.051 58 A CA -1.580 50.449 52.037 -0.013 0.000 0.690 58 A CB 0.880 19.868 19.000 -0.020 0.000 1.281 58 A HN 0.741 nan 8.150 nan 0.000 0.402 59 P HA 0.261 nan 4.420 nan 0.000 0.269 59 P C -0.809 176.488 177.300 -0.006 0.000 1.217 59 P CA -0.139 62.957 63.100 -0.007 0.000 0.783 59 P CB 0.636 32.329 31.700 -0.011 0.000 0.898 60 L N 1.728 122.948 121.223 -0.004 0.000 2.322 60 L HA 0.550 4.890 4.340 -0.000 0.000 0.269 60 L C -0.353 176.512 176.870 -0.008 0.000 1.012 60 L CA -1.003 53.837 54.840 -0.000 0.000 0.815 60 L CB 0.900 42.962 42.059 0.005 0.000 1.295 60 L HN 0.329 nan 8.230 nan 0.000 0.438 61 L N 2.372 123.591 121.223 -0.005 0.000 2.528 61 L HA 0.338 4.678 4.340 -0.000 0.000 0.267 61 L C -0.255 176.609 176.870 -0.010 0.000 0.961 61 L CA -0.571 54.257 54.840 -0.021 0.000 0.866 61 L CB 2.145 44.187 42.059 -0.027 0.000 1.248 61 L HN 0.612 nan 8.230 nan 0.000 0.404 62 E N 3.673 123.853 120.200 -0.032 0.000 2.415 62 E HA 0.213 4.563 4.350 -0.000 0.000 0.260 62 E C -1.191 175.418 176.600 0.015 0.000 1.016 62 E CA -0.103 56.300 56.400 0.006 0.000 0.924 62 E CB 0.772 30.455 29.700 -0.028 0.000 0.961 62 E HN 0.404 nan 8.360 nan 0.000 0.459 63 L N 5.796 127.147 121.223 0.212 0.000 2.595 63 L HA 0.256 4.596 4.340 -0.000 0.000 0.259 63 L C -1.605 175.464 176.870 0.332 0.000 1.033 63 L CA -0.487 54.532 54.840 0.298 0.000 0.901 63 L CB 1.571 43.697 42.059 0.112 0.000 1.151 63 L HN 0.439 nan 8.230 nan 0.000 0.453 64 D N 2.748 123.388 120.400 0.400 0.000 2.393 64 D HA 0.142 4.782 4.640 -0.000 0.000 0.232 64 D C 1.452 177.766 176.300 0.024 0.000 1.192 64 D CA 0.098 54.214 54.000 0.194 0.000 0.882 64 D CB 1.361 42.166 40.800 0.009 0.000 1.038 64 D HN 0.411 nan 8.370 nan 0.000 0.499 65 V N 1.856 121.741 119.914 -0.049 0.000 2.982 65 V HA -0.225 3.895 4.120 -0.000 0.000 0.265 65 V C 1.473 177.511 176.094 -0.093 0.000 1.122 65 V CA 1.429 63.700 62.300 -0.047 0.000 1.143 65 V CB -0.729 31.055 31.823 -0.066 0.000 0.726 65 V HN 0.500 nan 8.190 nan 0.000 0.507 66 Q N 0.848 120.535 119.800 -0.189 0.000 2.339 66 Q HA 0.133 4.473 4.340 -0.000 0.000 0.205 66 Q C 1.100 177.053 176.000 -0.077 0.000 0.925 66 Q CA 0.346 55.984 55.803 -0.274 0.000 0.898 66 Q CB 0.111 28.644 28.738 -0.343 0.000 1.013 66 Q HN 0.847 nan 8.270 nan 0.000 0.504 67 N N 1.298 119.943 118.700 -0.092 0.000 2.399 67 N HA -0.059 4.681 4.740 -0.000 0.000 0.259 67 N C 0.666 176.180 175.510 0.007 0.000 1.160 67 N CA -0.191 52.794 53.050 -0.109 0.000 0.946 67 N CB 0.723 38.975 38.487 -0.391 0.000 1.156 67 N HN -0.006 nan 8.380 nan 0.000 0.489 68 E N 2.879 123.109 120.200 0.049 0.000 2.077 68 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 68 E C 1.372 178.033 176.600 0.101 0.000 0.989 68 E CA 1.427 57.880 56.400 0.089 0.000 0.800 68 E CB 0.045 29.795 29.700 0.083 0.000 0.746 68 E HN 0.773 nan 8.360 nan 0.000 0.452 69 E N -1.315 118.946 120.200 0.101 0.000 2.209 69 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 69 E C 1.504 178.221 176.600 0.195 0.000 0.993 69 E CA 1.037 57.513 56.400 0.128 0.000 0.819 69 E CB -0.069 29.705 29.700 0.124 0.000 0.745 69 E HN 0.382 nan 8.360 nan 0.000 0.477 70 H N -0.288 118.797 119.070 0.025 0.000 2.333 70 H HA -0.034 4.522 4.556 -0.000 0.000 0.302 70 H C 1.763 177.103 175.328 0.020 0.000 1.075 70 H CA 0.975 57.036 56.048 0.022 0.000 1.348 70 H CB -0.050 29.729 29.762 0.029 0.000 1.393 70 H HN 0.144 nan 8.280 nan 0.000 0.509 71 L N 0.033 121.353 121.223 0.161 0.000 2.275 71 L HA -0.019 4.321 4.340 -0.000 0.000 0.215 71 L C 2.291 179.195 176.870 0.058 0.000 1.119 71 L CA 1.368 56.262 54.840 0.090 0.000 0.790 71 L CB -1.400 40.713 42.059 0.090 0.000 0.919 71 L HN 0.268 nan 8.230 nan 0.000 0.443 72 A N -0.350 122.509 122.820 0.065 0.000 1.975 72 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 72 A C 2.252 179.851 177.584 0.024 0.000 1.170 72 A CA 1.273 53.337 52.037 0.043 0.000 0.656 72 A CB -0.230 18.800 19.000 0.050 0.000 0.821 72 A HN 0.494 nan 8.150 nan 0.000 0.449 73 S N -1.026 114.683 115.700 0.016 0.000 2.556 73 S HA 0.243 4.713 4.470 -0.000 0.000 0.216 73 S C 1.556 176.141 174.600 -0.025 0.000 0.970 73 S CA 0.155 58.350 58.200 -0.010 0.000 0.912 73 S CB -0.317 62.867 63.200 -0.026 0.000 0.790 73 S HN 0.404 nan 8.310 nan 0.000 0.504 74 L N 1.280 122.495 121.223 -0.015 0.000 1.970 74 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 74 L C 2.961 179.817 176.870 -0.023 0.000 1.071 74 L CA 1.709 56.536 54.840 -0.022 0.000 0.751 74 L CB -0.943 41.112 42.059 -0.007 0.000 0.889 74 L HN 0.484 nan 8.230 nan 0.000 0.432 75 A N 0.005 122.814 122.820 -0.018 0.000 1.848 75 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 75 A C 2.296 179.870 177.584 -0.017 0.000 1.220 75 A CA 2.287 54.313 52.037 -0.018 0.000 0.645 75 A CB -1.777 17.216 19.000 -0.012 0.000 0.842 75 A HN 0.546 nan 8.150 nan 0.000 0.451 76 G N -0.842 107.950 108.800 -0.013 0.000 2.574 76 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 76 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 76 G C 1.752 176.641 174.900 -0.019 0.000 1.173 76 G CA 1.395 46.487 45.100 -0.013 0.000 0.772 76 G HN 0.620 nan 8.290 nan 0.000 0.585 77 R N -0.389 120.095 120.500 -0.027 0.000 2.070 77 R HA -0.036 4.304 4.340 -0.000 0.000 0.233 77 R C 2.743 179.027 176.300 -0.027 0.000 1.137 77 R CA 1.291 57.372 56.100 -0.032 0.000 0.945 77 R CB -0.881 29.390 30.300 -0.049 0.000 0.845 77 R HN 0.282 nan 8.270 nan 0.000 0.430 78 V N 1.066 120.964 119.914 -0.026 0.000 2.313 78 V HA -0.340 3.780 4.120 -0.000 0.000 0.253 78 V C 2.177 178.261 176.094 -0.018 0.000 1.070 78 V CA 2.442 64.729 62.300 -0.022 0.000 1.057 78 V CB -0.783 31.026 31.823 -0.023 0.000 0.653 78 V HN 0.494 nan 8.190 nan 0.000 0.450 79 T N 0.422 114.967 114.554 -0.016 0.000 2.833 79 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 79 T C 1.713 176.407 174.700 -0.011 0.000 1.054 79 T CA 1.637 63.730 62.100 -0.012 0.000 1.135 79 T CB -0.277 68.585 68.868 -0.009 0.000 0.869 79 T HN 0.880 nan 8.240 nan 0.000 0.466 80 E N 1.798 121.990 120.200 -0.014 0.000 2.216 80 E HA 0.195 4.545 4.350 -0.000 0.000 0.192 80 E C 2.055 178.648 176.600 -0.013 0.000 0.988 80 E CA 0.923 57.315 56.400 -0.013 0.000 0.834 80 E CB -0.529 29.162 29.700 -0.016 0.000 0.772 80 E HN 0.425 nan 8.360 nan 0.000 0.479 81 A N 1.947 124.758 122.820 -0.015 0.000 1.843 81 A HA 0.032 4.351 4.320 -0.000 0.000 0.213 81 A C 2.323 179.900 177.584 -0.011 0.000 1.202 81 A CA 1.367 53.396 52.037 -0.014 0.000 0.607 81 A CB -0.761 18.229 19.000 -0.016 0.000 0.847 81 A HN 0.452 nan 8.150 nan 0.000 0.445 82 I N -2.947 117.617 120.570 -0.011 0.000 3.564 82 I HA 0.410 4.580 4.170 -0.000 0.000 0.294 82 I C 0.948 177.061 176.117 -0.007 0.000 1.289 82 I CA 0.333 61.627 61.300 -0.009 0.000 1.325 82 I CB -1.008 36.987 38.000 -0.009 0.000 1.039 82 I HN 0.427 nan 8.210 nan 0.000 0.474 83 G N 2.019 110.815 108.800 -0.007 0.000 3.137 83 G HA2 0.027 3.986 3.960 -0.000 0.000 0.686 83 G HA3 0.027 3.986 3.960 -0.000 0.000 0.686 83 G C 0.024 174.922 174.900 -0.004 0.000 0.988 83 G CA -0.475 44.622 45.100 -0.006 0.000 0.789 83 G HN 0.869 nan 8.290 nan 0.000 0.544 84 A N 1.376 124.194 122.820 -0.004 0.000 2.555 84 A HA 0.664 4.984 4.320 -0.000 0.000 0.233 84 A C 2.075 179.659 177.584 -0.001 0.000 1.060 84 A CA 2.262 54.298 52.037 -0.002 0.000 0.759 84 A CB 0.134 19.133 19.000 -0.002 0.000 0.995 84 A HN 3.001 nan 8.150 nan 0.000 0.506 85 G N 1.273 110.073 108.800 0.000 0.000 2.179 85 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 85 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 85 G C -0.086 174.814 174.900 0.001 0.000 0.990 85 G CA 0.207 45.308 45.100 0.001 0.000 0.646 85 G HN 0.919 nan 8.290 nan 0.000 0.517 86 N N -0.198 118.502 118.700 0.000 0.000 2.312 86 N HA 0.762 5.502 4.740 -0.000 0.000 0.296 86 N C -0.396 175.114 175.510 -0.001 0.000 1.193 86 N CA -0.364 52.686 53.050 -0.000 0.000 0.773 86 N CB 1.988 40.474 38.487 -0.002 0.000 1.435 86 N HN 0.145 nan 8.380 nan 0.000 0.484 87 K N 0.011 120.411 120.400 -0.000 0.000 2.346 87 K HA 0.578 4.898 4.320 -0.000 0.000 0.238 87 K C -0.607 175.989 176.600 -0.006 0.000 1.039 87 K CA -0.554 55.731 56.287 -0.002 0.000 0.861 87 K CB 1.458 33.960 32.500 0.004 0.000 1.278 87 K HN 0.297 nan 8.250 nan 0.000 0.460 88 L N 2.141 123.357 121.223 -0.012 0.000 2.276 88 L HA 0.209 4.549 4.340 -0.000 0.000 0.286 88 L C 0.052 176.914 176.870 -0.012 0.000 1.061 88 L CA -0.101 54.730 54.840 -0.015 0.000 0.807 88 L CB 1.094 43.138 42.059 -0.026 0.000 1.177 88 L HN 0.658 nan 8.230 nan 0.000 0.429 89 D N 2.116 122.512 120.400 -0.006 0.000 2.301 89 D HA 0.118 4.758 4.640 -0.000 0.000 0.206 89 D C 0.741 177.041 176.300 0.000 0.000 0.979 89 D CA 0.521 54.520 54.000 -0.002 0.000 0.874 89 D CB 0.810 41.612 40.800 0.003 0.000 0.968 89 D HN 0.617 nan 8.370 nan 0.000 0.510 90 G N -0.333 108.466 108.800 -0.001 0.000 2.667 90 G HA2 0.521 4.481 3.960 -0.000 0.000 0.298 90 G HA3 0.521 4.481 3.960 -0.000 0.000 0.298 90 G C -1.473 173.427 174.900 -0.000 0.000 1.377 90 G CA -0.352 44.751 45.100 0.005 0.000 0.964 90 G HN -0.077 nan 8.290 nan 0.000 0.493 91 V N 1.781 121.698 119.914 0.004 0.000 2.462 91 V HA 0.360 4.480 4.120 -0.000 0.000 0.288 91 V C -0.401 175.716 176.094 0.038 0.000 1.020 91 V CA -0.618 61.682 62.300 0.000 0.000 0.857 91 V CB 1.558 33.357 31.823 -0.040 0.000 1.013 91 V HN 0.635 nan 8.190 nan 0.000 0.431 92 V N 4.379 124.325 119.914 0.053 0.000 2.394 92 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 92 V C 0.041 176.215 176.094 0.133 0.000 1.031 92 V CA -0.584 61.776 62.300 0.100 0.000 0.881 92 V CB 1.412 33.279 31.823 0.074 0.000 0.982 92 V HN 0.864 nan 8.190 nan 0.000 0.451 93 H N 4.160 123.300 119.070 0.117 0.000 2.700 93 H HA 0.345 4.901 4.556 -0.000 0.000 0.269 93 H C -0.260 175.145 175.328 0.129 0.000 1.222 93 H CA -0.032 56.099 56.048 0.139 0.000 1.254 93 H CB 1.266 31.198 29.762 0.284 0.000 1.413 93 H HN 0.600 nan 8.280 nan 0.000 0.507 94 S N 7.088 122.779 115.700 -0.015 0.000 2.497 94 S HA 0.402 4.872 4.470 -0.000 0.000 0.193 94 S C -0.369 174.180 174.600 -0.085 0.000 1.360 94 S CA -0.595 57.618 58.200 0.022 0.000 1.204 94 S CB -0.849 62.377 63.200 0.044 0.000 1.171 94 S HN 0.576 nan 8.310 nan 0.000 0.502 95 I N 1.684 122.135 120.570 -0.198 0.000 2.545 95 I HA 0.693 4.863 4.170 -0.000 0.000 0.292 95 I C 0.259 176.381 176.117 0.008 0.000 1.040 95 I CA -0.819 60.369 61.300 -0.187 0.000 1.068 95 I CB 2.379 40.136 38.000 -0.406 0.000 1.251 95 I HN 0.503 nan 8.210 nan 0.000 0.424 96 G N 5.004 113.822 108.800 0.030 0.000 2.766 96 G HA2 0.664 4.624 3.960 -0.000 0.000 0.297 96 G HA3 0.664 4.624 3.960 -0.000 0.000 0.297 96 G C -2.106 172.885 174.900 0.150 0.000 1.431 96 G CA -0.326 44.832 45.100 0.096 0.000 1.042 96 G HN 0.338 nan 8.290 nan 0.000 0.542 97 F N 1.747 121.674 119.950 -0.039 0.000 2.631 97 F HA 0.910 5.437 4.527 -0.000 0.000 0.308 97 F C -1.149 174.627 175.800 -0.041 0.000 1.097 97 F CA -1.520 56.446 58.000 -0.056 0.000 0.952 97 F CB 2.726 41.666 39.000 -0.100 0.000 1.307 97 F HN 0.649 nan 8.300 nan 0.000 0.450 98 M N 5.855 124.712 119.600 -1.239 0.000 2.363 98 M HA 0.382 4.861 4.480 -0.000 0.000 0.256 98 M C -3.056 172.685 176.300 -0.932 0.000 1.005 98 M CA -1.101 53.642 55.300 -0.928 0.000 0.890 98 M CB 1.222 33.590 32.600 -0.387 0.000 2.101 98 M HN 0.262 nan 8.290 nan 0.000 0.476 99 P HA 0.305 nan 4.420 nan 0.000 0.271 99 P C -0.092 177.084 177.300 -0.207 0.000 1.218 99 P CA -0.118 62.757 63.100 -0.375 0.000 0.780 99 P CB 0.654 32.227 31.700 -0.211 0.000 0.901 100 Q N 0.260 119.997 119.800 -0.105 0.000 2.268 100 Q HA -0.191 4.149 4.340 -0.000 0.000 0.210 100 Q C 1.876 177.855 176.000 -0.036 0.000 0.988 100 Q CA 1.921 57.694 55.803 -0.051 0.000 0.883 100 Q CB -0.988 27.741 28.738 -0.014 0.000 0.911 100 Q HN 0.488 nan 8.270 nan 0.000 0.430 101 T N -1.833 112.689 114.554 -0.054 0.000 3.098 101 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 101 T C 1.190 175.878 174.700 -0.020 0.000 1.145 101 T CA 1.162 63.239 62.100 -0.038 0.000 1.092 101 T CB -0.153 68.676 68.868 -0.065 0.000 0.908 101 T HN 0.477 nan 8.240 nan 0.000 0.526 102 G N -0.904 107.882 108.800 -0.022 0.000 2.945 102 G HA2 0.339 4.299 3.960 -0.000 0.000 0.225 102 G HA3 0.339 4.299 3.960 -0.000 0.000 0.225 102 G C 1.016 175.974 174.900 0.096 0.000 1.046 102 G CA -0.112 45.046 45.100 0.097 0.000 0.842 102 G HN 0.437 nan 8.290 nan 0.000 0.543 103 M N -0.260 119.354 119.600 0.024 0.000 3.103 103 M HA 0.302 4.781 4.480 -0.000 0.000 0.208 103 M C 2.133 178.467 176.300 0.057 0.000 1.849 103 M CA 0.650 55.970 55.300 0.034 0.000 1.378 103 M CB -0.186 32.417 32.600 0.005 0.000 1.142 103 M HN 0.139 nan 8.290 nan 0.000 0.600 104 G N 1.444 110.267 108.800 0.038 0.000 2.793 104 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.927 104 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.927 104 G C 0.733 175.664 174.900 0.052 0.000 0.975 104 G CA 0.458 45.584 45.100 0.042 0.000 1.071 104 G HN 0.497 nan 8.290 nan 0.000 0.985 105 I N 0.825 121.421 120.570 0.044 0.000 3.812 105 I HA 0.174 4.344 4.170 -0.000 0.000 0.320 105 I C 0.539 176.687 176.117 0.051 0.000 1.276 105 I CA -0.029 61.299 61.300 0.046 0.000 1.164 105 I CB -1.149 36.874 38.000 0.038 0.000 1.009 105 I HN 0.259 nan 8.210 nan 0.000 0.431 106 N N 2.236 120.968 118.700 0.054 0.000 2.529 106 N HA 0.265 5.005 4.740 -0.000 0.000 0.278 106 N C -2.470 173.091 175.510 0.085 0.000 1.146 106 N CA -1.211 51.877 53.050 0.063 0.000 0.980 106 N CB 0.819 39.339 38.487 0.055 0.000 1.124 106 N HN -0.030 nan 8.380 nan 0.000 0.458 107 P HA 0.026 nan 4.420 nan 0.000 0.268 107 P C 0.224 177.620 177.300 0.160 0.000 1.208 107 P CA -0.052 63.122 63.100 0.123 0.000 0.777 107 P CB 0.341 32.129 31.700 0.146 0.000 0.875 108 F N 1.511 121.434 119.950 -0.046 0.000 2.134 108 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 108 F C 1.727 177.653 175.800 0.210 0.000 1.097 108 F CA 1.488 59.439 58.000 -0.082 0.000 1.264 108 F CB -0.322 38.433 39.000 -0.408 0.000 1.001 108 F HN 0.164 nan 8.300 nan 0.000 0.479 109 F N 0.560 120.711 119.950 0.336 0.000 2.451 109 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 109 F C 1.570 177.468 175.800 0.164 0.000 1.101 109 F CA 0.932 59.093 58.000 0.268 0.000 1.436 109 F CB -0.857 38.267 39.000 0.207 0.000 1.074 109 F HN -0.019 nan 8.300 nan 0.000 0.553 110 D N -0.046 120.536 120.400 0.303 0.000 2.460 110 D HA 0.229 4.868 4.640 -0.000 0.000 0.229 110 D C 0.461 176.809 176.300 0.080 0.000 1.170 110 D CA 0.161 54.260 54.000 0.165 0.000 0.827 110 D CB -0.142 40.737 40.800 0.132 0.000 0.973 110 D HN 0.044 nan 8.370 nan 0.000 0.496 111 A N 2.420 125.270 122.820 0.050 0.000 2.280 111 A HA 0.441 4.761 4.320 -0.000 0.000 0.320 111 A C -2.186 175.264 177.584 -0.223 0.000 1.366 111 A CA -1.285 50.671 52.037 -0.135 0.000 0.938 111 A CB 0.474 19.284 19.000 -0.317 0.000 1.157 111 A HN -0.092 nan 8.150 nan 0.000 0.536 112 P HA -0.113 nan 4.420 nan 0.000 0.264 112 P C 0.297 177.486 177.300 -0.185 0.000 1.193 112 P CA 0.208 63.239 63.100 -0.115 0.000 0.763 112 P CB 0.503 32.157 31.700 -0.076 0.000 0.810 113 Y N 4.655 124.809 120.300 -0.243 0.000 2.102 113 Y HA -0.316 4.234 4.550 -0.000 0.000 0.280 113 Y C 2.559 178.328 175.900 -0.218 0.000 1.178 113 Y CA 2.544 60.478 58.100 -0.278 0.000 1.146 113 Y CB -1.218 37.123 38.460 -0.198 0.000 0.968 113 Y HN 0.517 nan 8.280 nan 0.000 0.504 114 A N -0.092 122.575 122.820 -0.255 0.000 2.009 114 A HA -0.292 4.028 4.320 -0.000 0.000 0.222 114 A C 1.805 179.205 177.584 -0.307 0.000 1.175 114 A CA 2.409 54.284 52.037 -0.270 0.000 0.651 114 A CB -0.928 18.007 19.000 -0.108 0.000 0.815 114 A HN 0.614 nan 8.150 nan 0.000 0.459 115 D N -1.058 119.163 120.400 -0.298 0.000 2.183 115 D HA 0.006 4.646 4.640 -0.000 0.000 0.205 115 D C 1.916 178.008 176.300 -0.347 0.000 0.962 115 D CA 1.097 54.944 54.000 -0.255 0.000 0.849 115 D CB -0.178 40.489 40.800 -0.223 0.000 0.978 115 D HN 0.231 nan 8.370 nan 0.000 0.488 116 V N 0.204 119.804 119.914 -0.524 0.000 2.453 116 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 116 V C 2.397 178.195 176.094 -0.492 0.000 1.048 116 V CA 1.609 63.577 62.300 -0.552 0.000 1.049 116 V CB -0.463 30.872 31.823 -0.813 0.000 0.672 116 V HN 0.197 nan 8.190 nan 0.000 0.457 117 S N -0.305 114.909 115.700 -0.809 0.000 2.368 117 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 117 S C 2.139 176.592 174.600 -0.244 0.000 1.029 117 S CA 1.977 59.773 58.200 -0.673 0.000 0.988 117 S CB -0.256 62.329 63.200 -1.024 0.000 0.838 117 S HN 0.619 nan 8.310 nan 0.000 0.462 118 K N 0.120 120.412 120.400 -0.181 0.000 2.148 118 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 118 K C 2.068 178.732 176.600 0.107 0.000 1.050 118 K CA 1.272 57.576 56.287 0.028 0.000 0.942 118 K CB -0.728 31.809 32.500 0.062 0.000 0.724 118 K HN 0.429 nan 8.250 nan 0.000 0.446 119 G N 1.455 110.248 108.800 -0.011 0.000 2.404 119 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 119 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 119 G C 1.467 176.405 174.900 0.062 0.000 1.174 119 G CA 0.794 45.891 45.100 -0.005 0.000 0.780 119 G HN 0.266 nan 8.290 nan 0.000 0.537 120 I N 0.061 120.655 120.570 0.040 0.000 2.546 120 I HA -0.106 4.064 4.170 -0.000 0.000 0.255 120 I C 2.478 178.715 176.117 0.198 0.000 1.163 120 I CA 0.732 62.093 61.300 0.101 0.000 1.457 120 I CB -0.287 37.759 38.000 0.076 0.000 1.092 120 I HN 0.141 nan 8.210 nan 0.000 0.434 121 H N 1.748 120.853 119.070 0.059 0.000 2.353 121 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 121 H C 1.997 177.421 175.328 0.161 0.000 1.090 121 H CA 1.786 57.891 56.048 0.094 0.000 1.327 121 H CB 0.030 29.796 29.762 0.006 0.000 1.383 121 H HN 0.304 nan 8.280 nan 0.000 0.508 122 I N -1.017 119.669 120.570 0.195 0.000 3.645 122 I HA -0.024 4.145 4.170 -0.000 0.000 0.300 122 I C 1.883 178.109 176.117 0.180 0.000 1.260 122 I CA 0.451 61.805 61.300 0.089 0.000 1.365 122 I CB 0.191 38.184 38.000 -0.013 0.000 1.077 122 I HN 0.048 nan 8.210 nan 0.000 0.439 123 S N 0.422 116.243 115.700 0.202 0.000 2.475 123 S HA 0.277 4.747 4.470 -0.000 0.000 0.224 123 S C 1.720 176.443 174.600 0.205 0.000 1.042 123 S CA 0.734 59.057 58.200 0.204 0.000 0.935 123 S CB 0.492 63.772 63.200 0.134 0.000 0.801 123 S HN 0.461 nan 8.310 nan 0.000 0.509 124 A N 0.245 123.183 122.820 0.197 0.000 2.164 124 A HA 0.355 4.675 4.320 -0.000 0.000 0.218 124 A C 1.548 179.250 177.584 0.197 0.000 2.050 124 A CA 0.091 52.220 52.037 0.154 0.000 0.910 124 A CB -1.352 17.731 19.000 0.138 0.000 1.391 124 A HN 0.304 nan 8.150 nan 0.000 0.614 125 Y N 2.509 122.887 120.300 0.130 0.000 2.173 125 Y HA -0.333 4.217 4.550 -0.000 0.000 0.282 125 Y C 2.843 178.843 175.900 0.167 0.000 1.192 125 Y CA 2.510 60.689 58.100 0.131 0.000 1.176 125 Y CB -0.209 38.326 38.460 0.125 0.000 0.969 125 Y HN 0.416 nan 8.280 nan 0.000 0.519 126 S N -1.262 114.603 115.700 0.275 0.000 2.419 126 S HA -0.293 4.177 4.470 -0.000 0.000 0.233 126 S C 1.949 176.617 174.600 0.113 0.000 1.016 126 S CA 1.112 59.436 58.200 0.207 0.000 0.974 126 S CB -1.292 62.078 63.200 0.283 0.000 0.786 126 S HN 0.632 nan 8.310 nan 0.000 0.492 127 Y N 2.605 122.839 120.300 -0.111 0.000 2.151 127 Y HA -0.074 4.476 4.550 -0.000 0.000 0.284 127 Y C 2.608 178.397 175.900 -0.184 0.000 1.166 127 Y CA 1.121 59.003 58.100 -0.363 0.000 1.163 127 Y CB -0.934 37.217 38.460 -0.515 0.000 0.974 127 Y HN 0.383 nan 8.280 nan 0.000 0.511 128 A N -1.555 121.141 122.820 -0.206 0.000 2.066 128 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 128 A C 2.347 179.747 177.584 -0.306 0.000 1.157 128 A CA 1.417 53.287 52.037 -0.277 0.000 0.670 128 A CB -0.764 18.048 19.000 -0.313 0.000 0.804 128 A HN 0.459 nan 8.150 nan 0.000 0.453 129 S N -0.186 115.340 115.700 -0.291 0.000 2.338 129 S HA -0.125 4.344 4.470 -0.000 0.000 0.218 129 S C 1.990 176.527 174.600 -0.105 0.000 1.032 129 S CA 1.708 59.811 58.200 -0.161 0.000 0.999 129 S CB -0.404 62.778 63.200 -0.029 0.000 0.905 129 S HN 0.580 nan 8.310 nan 0.000 0.439 130 M N 1.213 120.757 119.600 -0.093 0.000 2.267 130 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 130 M C 2.299 178.507 176.300 -0.153 0.000 1.063 130 M CA 1.205 56.452 55.300 -0.089 0.000 1.090 130 M CB -0.512 32.055 32.600 -0.054 0.000 1.392 130 M HN 0.412 nan 8.290 nan 0.000 0.422 131 A N 0.649 123.328 122.820 -0.235 0.000 1.835 131 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 131 A C 2.106 179.578 177.584 -0.188 0.000 1.199 131 A CA 2.016 53.901 52.037 -0.253 0.000 0.615 131 A CB -0.751 18.070 19.000 -0.299 0.000 0.838 131 A HN 0.455 nan 8.150 nan 0.000 0.444 132 K N -0.365 119.948 120.400 -0.146 0.000 2.218 132 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 132 K C 1.695 178.248 176.600 -0.078 0.000 1.046 132 K CA 1.388 57.619 56.287 -0.094 0.000 0.933 132 K CB -0.251 32.213 32.500 -0.059 0.000 0.728 132 K HN 0.403 nan 8.250 nan 0.000 0.454 133 A N -0.011 122.762 122.820 -0.078 0.000 2.220 133 A HA 0.184 4.504 4.320 -0.000 0.000 0.211 133 A C 1.590 179.132 177.584 -0.070 0.000 1.176 133 A CA 0.106 52.111 52.037 -0.054 0.000 0.834 133 A CB 0.201 19.184 19.000 -0.028 0.000 0.868 133 A HN 0.277 nan 8.150 nan 0.000 0.488 134 L N -1.570 119.589 121.223 -0.108 0.000 2.672 134 L HA 0.178 4.517 4.340 -0.000 0.000 0.236 134 L C 1.937 178.713 176.870 -0.158 0.000 1.092 134 L CA -0.095 54.679 54.840 -0.109 0.000 0.887 134 L CB -0.032 41.965 42.059 -0.103 0.000 1.168 134 L HN 0.240 nan 8.230 nan 0.000 0.502 135 L N 1.658 122.732 121.223 -0.248 0.000 2.012 135 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 135 L C -0.493 176.156 176.870 -0.369 0.000 1.073 135 L CA 2.254 56.823 54.840 -0.452 0.000 0.748 135 L CB -1.370 40.245 42.059 -0.739 0.000 0.891 135 L HN 0.079 nan 8.230 nan 0.000 0.431 136 P HA -0.084 nan 4.420 nan 0.000 0.229 136 P C 0.857 178.162 177.300 0.010 0.000 1.150 136 P CA 1.233 64.334 63.100 0.001 0.000 0.765 136 P CB -0.136 31.576 31.700 0.020 0.000 0.783 137 I N -6.743 113.805 120.570 -0.035 0.000 3.491 137 I HA 0.377 4.547 4.170 -0.000 0.000 0.332 137 I C -0.253 175.850 176.117 -0.023 0.000 1.565 137 I CA -0.326 60.964 61.300 -0.016 0.000 1.050 137 I CB -0.047 37.941 38.000 -0.020 0.000 1.348 137 I HN -0.287 nan 8.210 nan 0.000 0.506 138 M N 1.044 120.627 119.600 -0.027 0.000 2.598 138 M HA 0.478 4.958 4.480 -0.000 0.000 0.317 138 M C -0.673 175.637 176.300 0.017 0.000 1.179 138 M CA -0.614 54.672 55.300 -0.023 0.000 0.936 138 M CB 1.854 34.415 32.600 -0.065 0.000 1.713 138 M HN 0.092 nan 8.290 nan 0.000 0.460 139 N N 2.800 121.508 118.700 0.013 0.000 2.518 139 N HA 0.426 5.166 4.740 -0.000 0.000 0.283 139 N C -2.477 173.051 175.510 0.030 0.000 1.119 139 N CA -1.135 51.929 53.050 0.023 0.000 0.983 139 N CB 0.689 39.183 38.487 0.011 0.000 1.139 139 N HN 0.348 nan 8.380 nan 0.000 0.465 140 P HA 0.041 nan 4.420 nan 0.000 0.266 140 P C 0.644 177.954 177.300 0.017 0.000 1.195 140 P CA 0.419 63.543 63.100 0.041 0.000 0.768 140 P CB 0.571 32.291 31.700 0.033 0.000 0.838 141 G N 1.334 110.144 108.800 0.017 0.000 2.195 141 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.246 141 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.246 141 G C 0.587 175.489 174.900 0.003 0.000 0.984 141 G CA -0.057 45.043 45.100 -0.000 0.000 0.633 141 G HN 0.893 nan 8.290 nan 0.000 0.525 142 G N -0.310 108.496 108.800 0.010 0.000 2.794 142 G HA2 0.454 4.414 3.960 -0.000 0.000 0.249 142 G HA3 0.454 4.414 3.960 -0.000 0.000 0.249 142 G C 0.181 175.088 174.900 0.011 0.000 1.236 142 G CA 1.093 46.197 45.100 0.006 0.000 0.880 142 G HN 1.363 nan 8.290 nan 0.000 0.586 143 S N -0.579 115.128 115.700 0.012 0.000 2.776 143 S HA 0.474 4.944 4.470 -0.000 0.000 0.284 143 S C -0.438 174.180 174.600 0.030 0.000 1.160 143 S CA -0.673 57.543 58.200 0.027 0.000 1.051 143 S CB 0.387 63.609 63.200 0.037 0.000 1.037 143 S HN 0.448 nan 8.310 nan 0.000 0.485 144 I N 4.206 124.798 120.570 0.037 0.000 2.385 144 I HA 0.608 4.777 4.170 -0.000 0.000 0.294 144 I C -0.313 175.885 176.117 0.134 0.000 0.988 144 I CA -0.649 60.680 61.300 0.048 0.000 1.265 144 I CB 1.795 39.788 38.000 -0.013 0.000 1.388 144 I HN 0.358 nan 8.210 nan 0.000 0.480 145 V N 5.332 125.350 119.914 0.174 0.000 2.888 145 V HA 0.885 5.005 4.120 -0.000 0.000 0.309 145 V C -0.414 175.843 176.094 0.272 0.000 1.114 145 V CA -0.111 62.304 62.300 0.191 0.000 0.940 145 V CB 2.051 33.944 31.823 0.115 0.000 1.021 145 V HN 0.833 nan 8.190 nan 0.000 0.426 146 G N 5.428 114.338 108.800 0.183 0.000 2.574 146 G HA2 0.636 4.595 3.960 -0.000 0.000 0.299 146 G HA3 0.636 4.595 3.960 -0.000 0.000 0.299 146 G C -1.145 173.785 174.900 0.050 0.000 1.298 146 G CA -0.954 44.240 45.100 0.156 0.000 0.952 146 G HN 0.520 nan 8.290 nan 0.000 0.477 147 M N 1.861 121.527 119.600 0.109 0.000 2.144 147 M HA 0.367 4.847 4.480 -0.000 0.000 0.356 147 M C -0.774 175.555 176.300 0.048 0.000 1.217 147 M CA -0.866 54.478 55.300 0.073 0.000 1.087 147 M CB 0.999 33.660 32.600 0.101 0.000 1.609 147 M HN 0.611 nan 8.290 nan 0.000 0.467 148 D N 1.922 122.333 120.400 0.019 0.000 2.374 148 D HA 0.537 5.177 4.640 -0.000 0.000 0.239 148 D C -1.859 174.532 176.300 0.151 0.000 0.991 148 D CA -0.418 53.601 54.000 0.032 0.000 0.960 148 D CB 1.733 42.479 40.800 -0.090 0.000 1.284 148 D HN 0.495 nan 8.370 nan 0.000 0.512 149 F N 1.817 121.761 119.950 -0.011 0.000 2.959 149 F HA 0.166 4.693 4.527 -0.000 0.000 0.379 149 F C -0.388 175.432 175.800 0.034 0.000 1.215 149 F CA -1.009 56.977 58.000 -0.024 0.000 1.190 149 F CB 0.719 39.707 39.000 -0.019 0.000 1.574 149 F HN 0.202 nan 8.300 nan 0.000 0.575 150 D N 7.095 127.379 120.400 -0.193 0.000 6.161 150 D HA -0.144 4.496 4.640 -0.000 0.000 0.164 150 D C -1.900 174.344 176.300 -0.094 0.000 1.183 150 D CA 0.142 54.069 54.000 -0.122 0.000 0.754 150 D CB 0.894 41.655 40.800 -0.066 0.000 1.406 150 D HN 0.276 nan 8.370 nan 0.000 0.807 151 P HA 0.061 nan 4.420 nan 0.000 0.278 151 P C 0.786 178.109 177.300 0.039 0.000 1.502 151 P CA -0.146 63.000 63.100 0.077 0.000 1.114 151 P CB 0.236 32.013 31.700 0.128 0.000 1.541 152 S N -0.383 115.328 115.700 0.019 0.000 2.383 152 S HA 0.009 4.479 4.470 -0.000 0.000 0.227 152 S C 1.181 175.774 174.600 -0.012 0.000 1.026 152 S CA 0.362 58.569 58.200 0.012 0.000 0.981 152 S CB -0.437 62.776 63.200 0.021 0.000 0.818 152 S HN -0.005 nan 8.310 nan 0.000 0.472 153 R N 1.483 121.966 120.500 -0.027 0.000 2.604 153 R HA 0.759 5.099 4.340 -0.000 0.000 0.287 153 R C -0.386 175.894 176.300 -0.033 0.000 0.970 153 R CA -0.227 55.847 56.100 -0.044 0.000 0.946 153 R CB 1.251 31.511 30.300 -0.068 0.000 1.127 153 R HN 0.368 nan 8.270 nan 0.000 0.473 154 A N 3.799 126.590 122.820 -0.048 0.000 2.327 154 A HA 0.688 5.008 4.320 -0.000 0.000 0.283 154 A C 0.309 177.875 177.584 -0.030 0.000 1.127 154 A CA -0.477 51.530 52.037 -0.050 0.000 0.810 154 A CB 0.518 19.446 19.000 -0.120 0.000 1.066 154 A HN 0.784 nan 8.150 nan 0.000 0.492 155 M N 1.429 121.038 119.600 0.016 0.000 2.704 155 M HA 0.741 5.221 4.480 -0.000 0.000 0.284 155 M C -2.868 173.464 176.300 0.054 0.000 1.275 155 M CA -1.945 53.379 55.300 0.039 0.000 0.811 155 M CB 1.733 34.382 32.600 0.081 0.000 1.741 155 M HN 0.400 nan 8.290 nan 0.000 0.458 156 P HA 0.456 nan 4.420 nan 0.000 0.278 156 P C 0.178 177.549 177.300 0.118 0.000 1.258 156 P CA 0.430 63.565 63.100 0.059 0.000 0.811 156 P CB 1.548 33.271 31.700 0.038 0.000 1.063 157 A N 0.377 123.263 122.820 0.110 0.000 4.320 157 A HA -0.347 3.973 4.320 -0.000 0.000 0.253 157 A C 1.667 179.375 177.584 0.207 0.000 0.699 157 A CA 1.852 53.970 52.037 0.134 0.000 1.188 157 A CB -3.145 15.927 19.000 0.120 0.000 1.126 157 A HN 0.673 nan 8.150 nan 0.000 0.699 158 Y N 0.605 120.952 120.300 0.078 0.000 2.314 158 Y HA -0.173 4.377 4.550 -0.000 0.000 0.293 158 Y C 1.819 177.777 175.900 0.097 0.000 1.129 158 Y CA 1.193 59.353 58.100 0.100 0.000 1.201 158 Y CB -0.020 38.536 38.460 0.160 0.000 0.999 158 Y HN 0.658 nan 8.280 nan 0.000 0.541 159 N N -0.352 118.422 118.700 0.123 0.000 1.109 159 N HA -0.401 4.339 4.740 -0.000 0.000 0.142 159 N C 0.770 176.254 175.510 -0.044 0.000 0.434 159 N CA 2.404 55.515 53.050 0.100 0.000 0.976 159 N CB -1.612 36.941 38.487 0.109 0.000 1.494 159 N HN 0.542 nan 8.380 nan 0.000 0.474 160 W N 0.509 121.793 121.300 -0.028 0.000 2.468 160 W HA 0.047 4.707 4.660 -0.000 0.000 0.262 160 W C 2.505 178.902 176.519 -0.204 0.000 1.241 160 W CA 0.462 57.725 57.345 -0.136 0.000 1.232 160 W CB -0.241 29.060 29.460 -0.266 0.000 1.124 160 W HN 0.364 nan 8.180 nan 0.000 0.597 161 M N -0.200 119.269 119.600 -0.217 0.000 2.562 161 M HA -0.006 4.474 4.480 -0.000 0.000 0.257 161 M C 1.585 177.527 176.300 -0.598 0.000 1.099 161 M CA 1.524 56.553 55.300 -0.451 0.000 1.099 161 M CB -0.584 31.597 32.600 -0.698 0.000 1.427 161 M HN -0.258 nan 8.290 nan 0.000 0.489 162 T N -1.008 113.264 114.554 -0.469 0.000 2.937 162 T HA 0.013 4.363 4.350 -0.000 0.000 0.260 162 T C 1.748 176.481 174.700 0.055 0.000 1.051 162 T CA 1.300 63.360 62.100 -0.067 0.000 1.141 162 T CB -0.173 68.770 68.868 0.125 0.000 0.879 162 T HN 0.191 nan 8.240 nan 0.000 0.459 163 V N 1.835 121.793 119.914 0.075 0.000 2.427 163 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 163 V C 2.855 179.041 176.094 0.153 0.000 1.051 163 V CA 1.479 63.875 62.300 0.160 0.000 1.048 163 V CB -1.168 30.853 31.823 0.330 0.000 0.666 163 V HN 0.496 nan 8.190 nan 0.000 0.456 164 A N 0.050 122.943 122.820 0.123 0.000 1.851 164 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 164 A C 2.312 179.950 177.584 0.090 0.000 1.195 164 A CA 1.791 53.887 52.037 0.099 0.000 0.622 164 A CB -0.524 18.510 19.000 0.057 0.000 0.831 164 A HN 0.376 nan 8.150 nan 0.000 0.444 165 K N 0.226 120.683 120.400 0.095 0.000 2.044 165 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 165 K C 2.329 178.976 176.600 0.077 0.000 1.049 165 K CA 1.582 57.934 56.287 0.109 0.000 0.927 165 K CB -0.919 31.705 32.500 0.206 0.000 0.713 165 K HN 0.442 nan 8.250 nan 0.000 0.443 166 S N 0.803 116.556 115.700 0.089 0.000 2.387 166 S HA -0.178 4.292 4.470 -0.000 0.000 0.230 166 S C 2.019 176.656 174.600 0.061 0.000 1.035 166 S CA 1.369 59.612 58.200 0.072 0.000 1.014 166 S CB -0.202 63.044 63.200 0.078 0.000 0.836 166 S HN 0.488 nan 8.310 nan 0.000 0.466 167 A N 1.098 123.961 122.820 0.072 0.000 1.898 167 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 167 A C 2.101 179.705 177.584 0.032 0.000 1.181 167 A CA 1.098 53.172 52.037 0.062 0.000 0.620 167 A CB -0.726 18.326 19.000 0.087 0.000 0.819 167 A HN 0.477 nan 8.150 nan 0.000 0.442 168 L N -0.265 120.967 121.223 0.016 0.000 1.970 168 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 168 L C 2.595 179.407 176.870 -0.096 0.000 1.071 168 L CA 2.294 57.099 54.840 -0.059 0.000 0.751 168 L CB -0.526 41.482 42.059 -0.085 0.000 0.889 168 L HN 0.523 nan 8.230 nan 0.000 0.432 169 E N -0.859 119.303 120.200 -0.063 0.000 2.147 169 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 169 E C 2.220 178.822 176.600 0.004 0.000 1.005 169 E CA 1.584 57.952 56.400 -0.054 0.000 0.810 169 E CB -0.137 29.552 29.700 -0.018 0.000 0.736 169 E HN 0.438 nan 8.360 nan 0.000 0.460 170 S N -0.020 115.702 115.700 0.036 0.000 2.345 170 S HA -0.122 4.348 4.470 -0.000 0.000 0.220 170 S C 2.122 176.799 174.600 0.128 0.000 1.031 170 S CA 0.877 59.133 58.200 0.093 0.000 0.996 170 S CB -0.082 63.156 63.200 0.062 0.000 0.882 170 S HN 0.077 nan 8.310 nan 0.000 0.445 171 V N 2.666 122.609 119.914 0.049 0.000 2.469 171 V HA -0.174 3.946 4.120 -0.000 0.000 0.251 171 V C 2.186 178.373 176.094 0.154 0.000 1.064 171 V CA 2.081 64.422 62.300 0.069 0.000 1.066 171 V CB -1.010 30.840 31.823 0.044 0.000 0.667 171 V HN 0.587 nan 8.190 nan 0.000 0.461 172 N N 0.085 118.815 118.700 0.051 0.000 2.512 172 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 172 N C 1.834 177.423 175.510 0.132 0.000 1.073 172 N CA 0.918 54.003 53.050 0.057 0.000 0.911 172 N CB -0.090 38.285 38.487 -0.187 0.000 0.964 172 N HN 0.413 nan 8.380 nan 0.000 0.447 173 R N -1.379 119.231 120.500 0.183 0.000 2.161 173 R HA 0.062 4.402 4.340 -0.000 0.000 0.213 173 R C 0.897 177.270 176.300 0.121 0.000 1.055 173 R CA 0.730 56.920 56.100 0.149 0.000 0.996 173 R CB -0.072 30.321 30.300 0.156 0.000 0.901 173 R HN 0.269 nan 8.270 nan 0.000 0.456 174 F N -0.357 119.620 119.950 0.045 0.000 2.274 174 F HA -0.003 4.524 4.527 -0.000 0.000 0.288 174 F C 2.248 178.079 175.800 0.051 0.000 1.069 174 F CA 0.274 58.301 58.000 0.045 0.000 1.343 174 F CB -0.666 38.359 39.000 0.042 0.000 1.089 174 F HN -0.320 nan 8.300 nan 0.000 0.517 175 V N 0.359 120.436 119.914 0.272 0.000 2.660 175 V HA -0.339 3.781 4.120 -0.000 0.000 0.257 175 V C 2.446 178.615 176.094 0.126 0.000 1.088 175 V CA 1.785 64.185 62.300 0.167 0.000 1.106 175 V CB -1.329 30.615 31.823 0.202 0.000 0.686 175 V HN 0.352 nan 8.190 nan 0.000 0.481 176 A N 0.958 123.853 122.820 0.124 0.000 1.930 176 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 176 A C 2.393 180.011 177.584 0.057 0.000 1.176 176 A CA 1.342 53.427 52.037 0.081 0.000 0.632 176 A CB -0.334 18.703 19.000 0.062 0.000 0.819 176 A HN 0.647 nan 8.150 nan 0.000 0.445 177 R N -0.791 119.729 120.500 0.034 0.000 2.093 177 R HA -0.008 4.332 4.340 -0.000 0.000 0.224 177 R C 1.352 177.693 176.300 0.069 0.000 1.101 177 R CA 1.127 57.238 56.100 0.019 0.000 0.979 177 R CB -0.507 29.765 30.300 -0.047 0.000 0.877 177 R HN 0.306 nan 8.270 nan 0.000 0.441 178 E N 2.076 122.335 120.200 0.099 0.000 2.021 178 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 178 E C 2.144 178.879 176.600 0.224 0.000 1.015 178 E CA 1.907 58.394 56.400 0.146 0.000 0.824 178 E CB -0.501 29.274 29.700 0.126 0.000 0.762 178 E HN 0.462 nan 8.360 nan 0.000 0.454 179 A N 1.013 123.921 122.820 0.147 0.000 2.131 179 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 179 A C 2.383 180.107 177.584 0.234 0.000 1.158 179 A CA 1.762 53.888 52.037 0.147 0.000 0.665 179 A CB -0.985 18.026 19.000 0.017 0.000 0.795 179 A HN 0.337 nan 8.150 nan 0.000 0.460 180 G N 0.039 108.931 108.800 0.153 0.000 2.450 180 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 180 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 180 G C 1.414 176.374 174.900 0.100 0.000 1.130 180 G CA 0.921 46.082 45.100 0.101 0.000 0.760 180 G HN 0.624 nan 8.290 nan 0.000 0.557 181 K N -0.406 120.064 120.400 0.116 0.000 2.616 181 K HA 0.049 4.369 4.320 -0.000 0.000 0.192 181 K C 0.204 176.646 176.600 -0.263 0.000 1.031 181 K CA 0.401 56.640 56.287 -0.080 0.000 1.004 181 K CB -0.031 32.373 32.500 -0.161 0.000 0.810 181 K HN 0.548 nan 8.250 nan 0.000 0.497 182 Y N -1.561 118.737 120.300 -0.003 0.000 2.728 182 Y HA 0.215 4.766 4.550 0.000 0.000 0.256 182 Y C 1.354 177.251 175.900 -0.006 0.000 1.112 182 Y CA -0.233 57.864 58.100 -0.005 0.000 1.240 182 Y CB 1.072 39.528 38.460 -0.005 0.000 1.337 182 Y HN 0.135 nan 8.280 nan 0.000 0.559 183 G N 0.369 109.245 108.800 0.128 0.000 2.245 183 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 183 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 183 G C 0.212 175.153 174.900 0.069 0.000 0.985 183 G CA 0.385 45.528 45.100 0.072 0.000 0.625 183 G HN 0.146 nan 8.290 nan 0.000 0.536 184 V N 1.489 121.461 119.914 0.096 0.000 2.811 184 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 184 V C 1.143 177.266 176.094 0.047 0.000 1.063 184 V CA 0.054 62.385 62.300 0.053 0.000 1.088 184 V CB 1.148 32.982 31.823 0.019 0.000 0.982 184 V HN 0.465 nan 8.190 nan 0.000 0.485 185 R N 1.821 122.343 120.500 0.037 0.000 2.674 185 R HA 0.701 5.040 4.340 -0.000 0.000 0.266 185 R C -0.558 175.774 176.300 0.054 0.000 1.016 185 R CA -0.505 55.621 56.100 0.044 0.000 1.062 185 R CB 1.629 31.953 30.300 0.040 0.000 1.142 185 R HN 0.649 nan 8.270 nan 0.000 0.517 186 S N 0.854 116.597 115.700 0.072 0.000 2.672 186 S HA 0.447 4.917 4.470 -0.000 0.000 0.291 186 S C -1.346 173.316 174.600 0.102 0.000 1.145 186 S CA -0.771 57.499 58.200 0.117 0.000 1.013 186 S CB 0.533 63.825 63.200 0.154 0.000 1.017 186 S HN 0.559 nan 8.310 nan 0.000 0.487 187 N N 2.613 121.374 118.700 0.102 0.000 2.455 187 N HA 0.585 5.325 4.740 -0.000 0.000 0.278 187 N C -1.892 173.615 175.510 -0.004 0.000 1.291 187 N CA -0.581 52.492 53.050 0.039 0.000 0.780 187 N CB 1.610 40.119 38.487 0.037 0.000 1.520 187 N HN 0.390 nan 8.380 nan 0.000 0.486 188 L N 0.974 122.154 121.223 -0.072 0.000 2.362 188 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 188 L C -0.536 176.265 176.870 -0.116 0.000 0.998 188 L CA -0.788 53.980 54.840 -0.120 0.000 0.820 188 L CB 1.916 43.857 42.059 -0.196 0.000 1.270 188 L HN 0.246 nan 8.230 nan 0.000 0.415 189 V N 3.037 122.904 119.914 -0.078 0.000 2.350 189 V HA 0.625 4.745 4.120 -0.000 0.000 0.276 189 V C 0.338 176.366 176.094 -0.111 0.000 1.028 189 V CA -0.785 61.469 62.300 -0.076 0.000 0.860 189 V CB 1.325 33.152 31.823 0.007 0.000 0.990 189 V HN 0.842 nan 8.190 nan 0.000 0.453 190 A N 4.898 127.571 122.820 -0.245 0.000 2.415 190 A HA 0.764 5.084 4.320 -0.000 0.000 0.309 190 A C 0.564 178.106 177.584 -0.070 0.000 1.356 190 A CA -0.055 51.840 52.037 -0.238 0.000 0.998 190 A CB 0.095 18.718 19.000 -0.628 0.000 1.145 190 A HN 1.135 nan 8.150 nan 0.000 0.545 191 A N 2.553 125.390 122.820 0.028 0.000 2.286 191 A HA 0.721 5.041 4.320 -0.000 0.000 0.286 191 A C 0.885 178.386 177.584 -0.139 0.000 1.097 191 A CA 0.134 52.191 52.037 0.034 0.000 0.821 191 A CB 0.326 19.392 19.000 0.111 0.000 1.076 191 A HN 1.367 nan 8.150 nan 0.000 0.490 192 G N 0.163 108.603 108.800 -0.600 0.000 2.616 192 G HA2 0.520 4.480 3.960 -0.000 0.000 0.268 192 G HA3 0.520 4.480 3.960 -0.000 0.000 0.268 192 G C -2.495 171.914 174.900 -0.817 0.000 1.213 192 G CA -1.311 42.880 45.100 -1.515 0.000 0.926 192 G HN 0.600 nan 8.290 nan 0.000 0.523 193 P HA 0.178 nan 4.420 nan 0.000 0.264 193 P C -0.603 176.793 177.300 0.161 0.000 1.193 193 P CA 0.544 63.446 63.100 -0.331 0.000 0.763 193 P CB 0.978 32.450 31.700 -0.378 0.000 0.810 194 I N 2.970 123.568 120.570 0.047 0.000 2.730 194 I HA 0.327 4.497 4.170 -0.000 0.000 0.298 194 I C 0.711 176.836 176.117 0.014 0.000 1.089 194 I CA -1.359 59.998 61.300 0.095 0.000 1.041 194 I CB 2.520 40.591 38.000 0.118 0.000 1.235 194 I HN 0.143 nan 8.210 nan 0.000 0.423 195 R N 2.864 123.376 120.500 0.021 0.000 2.594 195 R HA 0.594 4.934 4.340 -0.000 0.000 0.272 195 R C -0.506 175.803 176.300 0.016 0.000 1.074 195 R CA 0.091 56.197 56.100 0.010 0.000 1.105 195 R CB 0.969 31.274 30.300 0.010 0.000 1.008 195 R HN 0.713 nan 8.270 nan 0.000 0.472 196 T N 0.398 114.956 114.554 0.005 0.000 2.663 196 T HA 0.120 4.470 4.350 -0.000 0.000 0.302 196 T C 0.981 175.681 174.700 0.000 0.000 1.523 196 T CA -0.889 61.216 62.100 0.007 0.000 1.011 196 T CB 0.407 69.279 68.868 0.007 0.000 1.841 196 T HN 0.150 nan 8.240 nan 0.000 0.462 197 L N 0.748 121.972 121.223 0.001 0.000 2.027 197 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 197 L C 2.834 179.708 176.870 0.005 0.000 1.074 197 L CA 2.635 57.476 54.840 0.003 0.000 0.745 197 L CB -1.796 40.268 42.059 0.008 0.000 0.898 197 L HN 0.881 nan 8.230 nan 0.000 0.433 198 A N -0.219 122.605 122.820 0.006 0.000 1.829 198 A HA -0.326 3.994 4.320 -0.000 0.000 0.216 198 A C 2.271 179.854 177.584 -0.002 0.000 1.207 198 A CA 2.300 54.340 52.037 0.005 0.000 0.622 198 A CB -0.822 18.179 19.000 0.001 0.000 0.846 198 A HN 0.384 nan 8.150 nan 0.000 0.447 199 M N 0.612 120.203 119.600 -0.017 0.000 2.146 199 M HA -0.187 4.293 4.480 -0.000 0.000 0.256 199 M C 2.030 178.328 176.300 -0.003 0.000 1.075 199 M CA 2.464 57.753 55.300 -0.018 0.000 1.082 199 M CB -0.810 31.770 32.600 -0.035 0.000 1.355 199 M HN 0.375 nan 8.290 nan 0.000 0.402 200 S N 0.359 116.058 115.700 -0.001 0.000 2.344 200 S HA -0.049 4.421 4.470 -0.000 0.000 0.217 200 S C 2.040 176.644 174.600 0.007 0.000 1.033 200 S CA 1.440 59.642 58.200 0.003 0.000 1.017 200 S CB -1.000 62.200 63.200 0.001 0.000 0.941 200 S HN 0.736 nan 8.310 nan 0.000 0.430 201 A N 1.493 124.317 122.820 0.007 0.000 1.865 201 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 201 A C 1.944 179.536 177.584 0.013 0.000 1.191 201 A CA 1.574 53.618 52.037 0.010 0.000 0.623 201 A CB -0.931 18.076 19.000 0.012 0.000 0.826 201 A HN 0.393 nan 8.150 nan 0.000 0.444 202 I N -0.401 120.177 120.570 0.013 0.000 2.761 202 I HA -0.136 4.034 4.170 -0.000 0.000 0.266 202 I C 0.299 176.428 176.117 0.019 0.000 1.239 202 I CA 0.856 62.166 61.300 0.018 0.000 1.451 202 I CB -0.355 37.655 38.000 0.016 0.000 1.096 202 I HN 0.035 nan 8.210 nan 0.000 0.465 203 V N 0.549 120.472 119.914 0.016 0.000 2.250 203 V HA 0.685 4.805 4.120 -0.000 0.000 0.268 203 V C 0.633 176.736 176.094 0.016 0.000 1.043 203 V CA 0.170 62.480 62.300 0.018 0.000 0.814 203 V CB 0.553 32.386 31.823 0.017 0.000 1.072 203 V HN 0.392 nan 8.190 nan 0.000 0.451 204 G N 2.127 110.937 108.800 0.017 0.000 2.828 204 G HA2 0.342 4.302 3.960 -0.000 0.000 0.226 204 G HA3 0.342 4.302 3.960 -0.000 0.000 0.226 204 G C 0.753 175.662 174.900 0.015 0.000 1.090 204 G CA -0.005 45.103 45.100 0.014 0.000 1.035 204 G HN 1.499 nan 8.290 nan 0.000 0.578 205 G N -0.486 108.324 108.800 0.017 0.000 2.186 205 G HA2 0.002 3.962 3.960 -0.000 0.000 0.266 205 G HA3 0.002 3.962 3.960 -0.000 0.000 0.266 205 G C 1.534 176.444 174.900 0.016 0.000 0.982 205 G CA 1.599 46.709 45.100 0.017 0.000 0.670 205 G HN 2.041 nan 8.290 nan 0.000 0.533 206 A N -1.227 121.603 122.820 0.016 0.000 2.216 206 A HA 0.481 4.801 4.320 -0.000 0.000 0.214 206 A C 1.643 179.238 177.584 0.018 0.000 1.160 206 A CA 1.708 53.755 52.037 0.015 0.000 0.725 206 A CB -0.038 18.971 19.000 0.014 0.000 0.784 206 A HN 0.998 nan 8.150 nan 0.000 0.472 207 L N -1.993 119.242 121.223 0.020 0.000 3.573 207 L HA 0.463 4.803 4.340 -0.000 0.000 0.335 207 L C 0.435 177.320 176.870 0.024 0.000 1.321 207 L CA 0.874 55.728 54.840 0.022 0.000 1.009 207 L CB 0.754 42.828 42.059 0.025 0.000 1.417 207 L HN 0.487 nan 8.230 nan 0.000 0.619 208 G N -0.035 108.778 108.800 0.022 0.000 2.650 208 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 208 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 208 G C 0.051 174.965 174.900 0.022 0.000 1.205 208 G CA -0.125 44.988 45.100 0.022 0.000 0.781 208 G HN 0.141 nan 8.290 nan 0.000 0.648 209 E N -0.201 120.012 120.200 0.021 0.000 2.478 209 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 209 E C 1.938 178.552 176.600 0.023 0.000 1.045 209 E CA 1.294 57.706 56.400 0.021 0.000 0.868 209 E CB 0.177 29.887 29.700 0.018 0.000 0.885 209 E HN 0.574 nan 8.360 nan 0.000 0.505 210 E N 0.339 120.553 120.200 0.024 0.000 2.076 210 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 210 E C 1.814 178.431 176.600 0.028 0.000 0.979 210 E CA 1.062 57.476 56.400 0.025 0.000 0.807 210 E CB -0.391 29.324 29.700 0.025 0.000 0.761 210 E HN 0.244 nan 8.360 nan 0.000 0.454 211 A N 1.385 124.224 122.820 0.031 0.000 1.854 211 A HA 0.046 4.365 4.320 -0.000 0.000 0.214 211 A C 2.441 180.046 177.584 0.036 0.000 1.192 211 A CA 1.404 53.462 52.037 0.036 0.000 0.611 211 A CB -1.393 17.629 19.000 0.037 0.000 0.832 211 A HN 0.342 nan 8.150 nan 0.000 0.442 212 G N -1.086 107.733 108.800 0.031 0.000 2.615 212 G HA2 0.123 4.083 3.960 -0.000 0.000 0.213 212 G HA3 0.123 4.083 3.960 -0.000 0.000 0.213 212 G C 1.121 176.040 174.900 0.032 0.000 1.135 212 G CA 1.188 46.307 45.100 0.031 0.000 0.772 212 G HN 0.796 nan 8.290 nan 0.000 0.542 213 A N -0.732 122.107 122.820 0.033 0.000 2.035 213 A HA 0.251 4.571 4.320 -0.000 0.000 0.208 213 A C 2.125 179.731 177.584 0.037 0.000 1.206 213 A CA 0.637 52.694 52.037 0.032 0.000 0.773 213 A CB 0.126 19.143 19.000 0.027 0.000 0.878 213 A HN 0.348 nan 8.150 nan 0.000 0.469 214 Q N -0.685 119.139 119.800 0.039 0.000 2.302 214 Q HA 0.095 4.435 4.340 -0.000 0.000 0.202 214 Q C 1.834 177.869 176.000 0.057 0.000 0.936 214 Q CA 0.700 56.530 55.803 0.044 0.000 0.886 214 Q CB 0.092 28.855 28.738 0.042 0.000 0.986 214 Q HN 0.653 nan 8.270 nan 0.000 0.487 215 I N 0.569 121.173 120.570 0.056 0.000 2.406 215 I HA -0.209 3.961 4.170 -0.000 0.000 0.249 215 I C 1.921 178.077 176.117 0.065 0.000 1.122 215 I CA 1.321 62.659 61.300 0.062 0.000 1.431 215 I CB 0.001 38.031 38.000 0.050 0.000 1.087 215 I HN 0.186 nan 8.210 nan 0.000 0.424 216 Q N 1.166 121.000 119.800 0.057 0.000 1.975 216 Q HA -0.212 4.128 4.340 -0.000 0.000 0.205 216 Q C 2.084 178.128 176.000 0.073 0.000 0.990 216 Q CA 2.786 58.624 55.803 0.059 0.000 0.845 216 Q CB -0.510 28.256 28.738 0.047 0.000 0.913 216 Q HN 0.605 nan 8.270 nan 0.000 0.420 217 L N -1.341 119.921 121.223 0.066 0.000 2.353 217 L HA -0.034 4.306 4.340 -0.000 0.000 0.220 217 L C 1.752 178.678 176.870 0.093 0.000 1.133 217 L CA 1.470 56.352 54.840 0.069 0.000 0.798 217 L CB -0.855 41.234 42.059 0.050 0.000 0.922 217 L HN 0.174 nan 8.230 nan 0.000 0.445 218 L N -0.563 120.727 121.223 0.112 0.000 2.131 218 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 218 L C 2.680 179.695 176.870 0.241 0.000 1.087 218 L CA 1.006 55.946 54.840 0.167 0.000 0.767 218 L CB -0.295 41.867 42.059 0.171 0.000 0.917 218 L HN 0.372 nan 8.230 nan 0.000 0.441 219 E N -0.038 120.274 120.200 0.188 0.000 2.072 219 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 219 E C 1.956 178.700 176.600 0.240 0.000 0.985 219 E CA 1.080 57.608 56.400 0.214 0.000 0.801 219 E CB -0.041 29.745 29.700 0.143 0.000 0.750 219 E HN 0.524 nan 8.360 nan 0.000 0.452 220 E N 0.348 120.648 120.200 0.166 0.000 2.058 220 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 220 E C 2.179 178.868 176.600 0.149 0.000 0.997 220 E CA 1.097 57.580 56.400 0.138 0.000 0.801 220 E CB -0.247 29.508 29.700 0.092 0.000 0.746 220 E HN 0.307 nan 8.360 nan 0.000 0.450 221 G N 0.143 109.026 108.800 0.138 0.000 2.598 221 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 221 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 221 G C 0.979 175.941 174.900 0.103 0.000 1.131 221 G CA -0.182 44.971 45.100 0.090 0.000 0.785 221 G HN 0.280 nan 8.290 nan 0.000 0.539 222 W N 0.881 122.201 121.300 0.033 0.000 2.770 222 W HA 0.096 4.756 4.660 -0.000 0.000 0.256 222 W C 1.285 177.867 176.519 0.106 0.000 1.291 222 W CA 1.021 58.374 57.345 0.012 0.000 1.396 222 W CB 0.283 29.715 29.460 -0.047 0.000 1.114 222 W HN 0.351 nan 8.180 nan 0.000 0.637 223 D N -0.648 119.967 120.400 0.359 0.000 2.338 223 D HA -0.126 4.514 4.640 -0.000 0.000 0.208 223 D C 1.958 178.356 176.300 0.163 0.000 0.997 223 D CA 0.822 55.005 54.000 0.305 0.000 0.880 223 D CB 0.165 41.116 40.800 0.253 0.000 0.980 223 D HN -0.053 nan 8.370 nan 0.000 0.509 224 Q N 0.267 120.134 119.800 0.111 0.000 2.020 224 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 224 Q C 2.118 178.125 176.000 0.011 0.000 0.982 224 Q CA 1.532 57.365 55.803 0.049 0.000 0.838 224 Q CB 0.133 28.889 28.738 0.030 0.000 0.899 224 Q HN 0.142 nan 8.270 nan 0.000 0.423 225 R N 0.071 120.549 120.500 -0.036 0.000 2.075 225 R HA 0.096 4.436 4.340 -0.000 0.000 0.232 225 R C 0.548 176.809 176.300 -0.064 0.000 1.126 225 R CA 0.530 56.571 56.100 -0.098 0.000 0.963 225 R CB -0.470 29.696 30.300 -0.222 0.000 0.858 225 R HN 0.201 nan 8.270 nan 0.000 0.435 226 A N 2.711 125.529 122.820 -0.003 0.000 2.553 226 A HA 0.056 4.376 4.320 -0.000 0.000 0.258 226 A C -1.673 175.950 177.584 0.065 0.000 1.069 226 A CA -0.834 51.249 52.037 0.076 0.000 0.767 226 A CB 0.102 19.252 19.000 0.250 0.000 0.997 226 A HN 0.035 nan 8.150 nan 0.000 0.512 227 P HA -0.140 nan 4.420 nan 0.000 0.218 227 P C 0.886 178.216 177.300 0.050 0.000 1.148 227 P CA 1.308 64.424 63.100 0.026 0.000 0.822 227 P CB 0.003 31.708 31.700 0.007 0.000 0.784 228 I N -5.706 114.913 120.570 0.082 0.000 3.856 228 I HA 0.504 4.674 4.170 -0.000 0.000 0.333 228 I C 0.531 176.719 176.117 0.117 0.000 1.525 228 I CA -0.606 60.745 61.300 0.085 0.000 1.173 228 I CB -0.576 37.475 38.000 0.084 0.000 1.175 228 I HN -0.092 nan 8.210 nan 0.000 0.424 229 G N 1.528 110.412 108.800 0.140 0.000 2.953 229 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.421 229 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.421 229 G C -1.062 174.022 174.900 0.307 0.000 1.531 229 G CA -0.049 45.162 45.100 0.184 0.000 0.971 229 G HN 0.643 nan 8.290 nan 0.000 0.558 230 W N 2.543 123.916 121.300 0.122 0.000 2.499 230 W HA 0.462 5.122 4.660 -0.000 0.000 0.320 230 W C -0.216 176.348 176.519 0.076 0.000 1.010 230 W CA -0.959 56.468 57.345 0.136 0.000 1.267 230 W CB 1.339 30.954 29.460 0.259 0.000 1.316 230 W HN 0.545 nan 8.180 nan 0.000 0.431 231 N N 6.533 124.815 118.700 -0.697 0.000 3.124 231 N HA -0.001 4.739 4.740 -0.000 0.000 0.284 231 N C 1.124 176.137 175.510 -0.828 0.000 1.209 231 N CA -0.080 52.634 53.050 -0.560 0.000 1.149 231 N CB 0.386 38.633 38.487 -0.399 0.000 1.434 231 N HN 0.558 nan 8.380 nan 0.000 0.529 232 M N 0.695 119.881 119.600 -0.690 0.000 2.800 232 M HA -0.048 4.432 4.480 -0.000 0.000 0.235 232 M C 1.352 177.559 176.300 -0.156 0.000 1.057 232 M CA 1.029 56.146 55.300 -0.305 0.000 1.066 232 M CB -0.108 32.602 32.600 0.183 0.000 1.558 232 M HN 0.016 nan 8.290 nan 0.000 0.551 233 K N -1.436 118.838 120.400 -0.209 0.000 2.367 233 K HA 0.207 4.527 4.320 -0.000 0.000 0.195 233 K C -0.584 175.931 176.600 -0.142 0.000 1.060 233 K CA 0.283 56.498 56.287 -0.120 0.000 1.022 233 K CB 0.284 32.732 32.500 -0.087 0.000 0.894 233 K HN 0.264 nan 8.250 nan 0.000 0.540 234 D N 0.978 121.235 120.400 -0.239 0.000 2.414 234 D HA 0.420 5.060 4.640 -0.000 0.000 0.232 234 D C -0.040 176.076 176.300 -0.307 0.000 1.070 234 D CA -0.339 53.509 54.000 -0.253 0.000 0.839 234 D CB 1.805 42.460 40.800 -0.242 0.000 1.079 234 D HN 0.148 nan 8.370 nan 0.000 0.521 235 A N 2.657 125.276 122.820 -0.335 0.000 2.218 235 A HA 0.027 4.347 4.320 -0.000 0.000 0.209 235 A C 1.888 179.314 177.584 -0.263 0.000 1.168 235 A CA 0.440 52.320 52.037 -0.262 0.000 0.804 235 A CB -0.090 18.801 19.000 -0.182 0.000 0.834 235 A HN 0.562 nan 8.150 nan 0.000 0.482 236 T N 1.498 115.848 114.554 -0.339 0.000 2.803 236 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 236 T C -0.446 174.201 174.700 -0.088 0.000 1.052 236 T CA 1.896 63.882 62.100 -0.190 0.000 1.136 236 T CB -0.900 67.877 68.868 -0.151 0.000 0.864 236 T HN 0.409 nan 8.240 nan 0.000 0.467 237 P HA 0.048 nan 4.420 nan 0.000 0.223 237 P C 1.412 178.744 177.300 0.054 0.000 1.151 237 P CA 0.433 63.519 63.100 -0.023 0.000 0.787 237 P CB -0.061 31.602 31.700 -0.062 0.000 0.788 238 V N -0.081 119.870 119.914 0.062 0.000 2.379 238 V HA -0.118 4.002 4.120 -0.000 0.000 0.243 238 V C 2.437 178.577 176.094 0.078 0.000 1.035 238 V CA 1.902 64.271 62.300 0.116 0.000 1.035 238 V CB -1.672 30.240 31.823 0.148 0.000 0.673 238 V HN 0.060 nan 8.190 nan 0.000 0.457 239 A N 0.049 122.900 122.820 0.052 0.000 1.859 239 A HA -0.294 4.025 4.320 -0.000 0.000 0.217 239 A C 2.283 179.896 177.584 0.049 0.000 1.198 239 A CA 2.340 54.411 52.037 0.057 0.000 0.629 239 A CB -0.632 18.404 19.000 0.059 0.000 0.830 239 A HN 0.482 nan 8.150 nan 0.000 0.446 240 K N -1.299 119.122 120.400 0.034 0.000 2.089 240 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 240 K C 2.056 178.685 176.600 0.049 0.000 1.048 240 K CA 1.967 58.274 56.287 0.034 0.000 0.926 240 K CB -0.393 32.119 32.500 0.020 0.000 0.714 240 K HN 0.535 nan 8.250 nan 0.000 0.448 241 T N 0.403 114.995 114.554 0.063 0.000 2.951 241 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 241 T C 1.763 176.507 174.700 0.072 0.000 1.073 241 T CA 0.744 62.889 62.100 0.074 0.000 1.134 241 T CB 0.105 69.029 68.868 0.093 0.000 0.884 241 T HN -0.036 nan 8.240 nan 0.000 0.479 242 V N 0.496 120.451 119.914 0.069 0.000 2.667 242 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 242 V C 2.605 178.739 176.094 0.066 0.000 1.065 242 V CA 1.002 63.343 62.300 0.068 0.000 1.083 242 V CB -0.606 31.258 31.823 0.069 0.000 0.692 242 V HN 0.595 nan 8.190 nan 0.000 0.468 243 C N 0.048 119.386 119.300 0.062 0.000 2.466 243 C HA 0.017 4.477 4.460 -0.000 0.000 0.278 243 C C 3.073 178.112 174.990 0.082 0.000 1.288 243 C CA 0.626 59.681 59.018 0.062 0.000 1.722 243 C CB -1.113 26.657 27.740 0.051 0.000 2.017 243 C HN 0.622 nan 8.230 nan 0.000 0.488 244 A N 0.515 123.387 122.820 0.086 0.000 1.883 244 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 244 A C 2.129 179.787 177.584 0.124 0.000 1.186 244 A CA 1.489 53.595 52.037 0.115 0.000 0.624 244 A CB -0.739 18.320 19.000 0.098 0.000 0.822 244 A HN 0.488 nan 8.150 nan 0.000 0.444 245 L N -0.543 120.738 121.223 0.097 0.000 2.042 245 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 245 L C 2.298 179.214 176.870 0.078 0.000 1.076 245 L CA 1.600 56.491 54.840 0.086 0.000 0.749 245 L CB -1.075 41.028 42.059 0.073 0.000 0.893 245 L HN 0.427 nan 8.230 nan 0.000 0.432 246 L N -0.737 120.531 121.223 0.074 0.000 2.610 246 L HA -0.036 4.304 4.340 -0.000 0.000 0.232 246 L C 1.644 178.554 176.870 0.066 0.000 1.149 246 L CA -0.188 54.690 54.840 0.062 0.000 0.872 246 L CB -0.341 41.751 42.059 0.055 0.000 0.992 246 L HN 0.302 nan 8.230 nan 0.000 0.447 247 S N -1.861 113.896 115.700 0.095 0.000 2.590 247 S HA 0.187 4.657 4.470 -0.000 0.000 0.282 247 S C 0.569 175.210 174.600 0.068 0.000 1.136 247 S CA -0.545 57.727 58.200 0.119 0.000 1.030 247 S CB 1.066 64.405 63.200 0.231 0.000 1.195 247 S HN 0.025 nan 8.310 nan 0.000 0.506 248 D N -0.856 119.551 120.400 0.011 0.000 2.360 248 D HA 0.209 4.849 4.640 -0.000 0.000 0.210 248 D C 0.520 176.610 176.300 -0.349 0.000 1.047 248 D CA 0.245 54.117 54.000 -0.214 0.000 0.854 248 D CB -0.147 40.425 40.800 -0.380 0.000 0.936 248 D HN 0.629 nan 8.370 nan 0.000 0.514 249 W N 0.253 121.565 121.300 0.021 0.000 3.256 249 W HA 0.284 4.945 4.660 0.000 0.000 0.269 249 W C 0.486 177.020 176.519 0.025 0.000 1.310 249 W CA -0.032 57.326 57.345 0.022 0.000 1.673 249 W CB 0.164 29.637 29.460 0.022 0.000 1.115 249 W HN -0.157 nan 8.180 nan 0.000 0.686 250 L N 2.455 123.770 121.223 0.152 0.000 2.839 250 L HA 0.236 4.576 4.340 -0.000 0.000 0.259 250 L C -1.239 175.663 176.870 0.053 0.000 1.369 250 L CA -0.999 53.906 54.840 0.109 0.000 0.845 250 L CB 0.946 43.073 42.059 0.114 0.000 1.181 250 L HN -0.255 nan 8.230 nan 0.000 0.529 251 P HA -0.040 nan 4.420 nan 0.000 0.229 251 P C 0.858 178.162 177.300 0.006 0.000 1.160 251 P CA 0.567 63.661 63.100 -0.009 0.000 0.777 251 P CB 0.560 32.227 31.700 -0.054 0.000 0.814 252 A N 0.008 122.840 122.820 0.020 0.000 2.545 252 A HA 0.310 4.630 4.320 -0.000 0.000 0.277 252 A C 0.693 178.294 177.584 0.029 0.000 1.301 252 A CA 0.116 52.166 52.037 0.021 0.000 0.935 252 A CB -0.619 18.393 19.000 0.021 0.000 1.093 252 A HN 0.284 nan 8.150 nan 0.000 0.519 253 T N -1.314 113.262 114.554 0.036 0.000 2.841 253 T HA 0.667 5.017 4.350 -0.000 0.000 0.285 253 T C -0.547 174.176 174.700 0.039 0.000 0.991 253 T CA -0.184 61.940 62.100 0.040 0.000 0.966 253 T CB 1.522 70.420 68.868 0.050 0.000 0.962 253 T HN 0.098 nan 8.240 nan 0.000 0.438 254 T N 0.915 115.490 114.554 0.034 0.000 2.843 254 T HA 0.677 5.027 4.350 -0.000 0.000 0.302 254 T C 0.998 175.717 174.700 0.031 0.000 1.232 254 T CA -0.191 61.931 62.100 0.036 0.000 1.009 254 T CB 1.136 70.025 68.868 0.034 0.000 1.254 254 T HN 1.640 nan 8.240 nan 0.000 0.504 255 G N 1.068 109.891 108.800 0.038 0.000 2.233 255 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.270 255 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.270 255 G C -0.115 174.799 174.900 0.022 0.000 1.011 255 G CA 0.731 45.850 45.100 0.033 0.000 0.762 255 G HN 0.852 nan 8.290 nan 0.000 0.511 256 D N -0.831 119.581 120.400 0.020 0.000 2.506 256 D HA 0.720 5.360 4.640 -0.000 0.000 0.254 256 D C 0.316 176.608 176.300 -0.012 0.000 1.089 256 D CA -0.583 53.428 54.000 0.019 0.000 1.050 256 D CB 1.215 42.038 40.800 0.037 0.000 1.221 256 D HN 0.110 nan 8.370 nan 0.000 0.589 257 I N 1.902 122.464 120.570 -0.013 0.000 2.478 257 I HA 0.327 4.497 4.170 -0.000 0.000 0.287 257 I C -0.249 175.815 176.117 -0.088 0.000 1.042 257 I CA -0.557 60.673 61.300 -0.117 0.000 1.067 257 I CB 1.997 39.874 38.000 -0.205 0.000 1.233 257 I HN 0.162 nan 8.210 nan 0.000 0.431 258 I N 5.459 125.959 120.570 -0.116 0.000 2.498 258 I HA 0.338 4.508 4.170 -0.000 0.000 0.301 258 I C -1.041 174.997 176.117 -0.133 0.000 0.984 258 I CA -0.701 60.607 61.300 0.013 0.000 1.204 258 I CB 1.638 39.669 38.000 0.053 0.000 1.362 258 I HN 0.375 nan 8.210 nan 0.000 0.471 259 Y N 3.224 123.536 120.300 0.019 0.000 2.352 259 Y HA 0.539 5.089 4.550 -0.000 0.000 0.339 259 Y C 0.305 176.252 175.900 0.079 0.000 0.992 259 Y CA -0.890 57.212 58.100 0.002 0.000 1.100 259 Y CB 1.824 40.245 38.460 -0.065 0.000 1.192 259 Y HN 0.519 nan 8.280 nan 0.000 0.458 260 A N 2.589 125.520 122.820 0.185 0.000 3.204 260 A HA 0.398 4.717 4.320 -0.000 0.000 0.327 260 A C -0.358 177.358 177.584 0.220 0.000 0.998 260 A CA -0.470 51.711 52.037 0.239 0.000 0.891 260 A CB -0.429 18.700 19.000 0.215 0.000 1.061 260 A HN 0.741 nan 8.150 nan 0.000 0.478 261 D N -0.311 120.198 120.400 0.182 0.000 2.594 261 D HA 0.222 4.862 4.640 -0.000 0.000 0.256 261 D C 0.763 177.210 176.300 0.245 0.000 1.393 261 D CA 0.377 54.283 54.000 -0.157 0.000 0.797 261 D CB -0.463 40.435 40.800 0.164 0.000 1.110 261 D HN 1.107 nan 8.370 nan 0.000 0.495 262 G N 0.675 109.739 108.800 0.441 0.000 2.272 262 G HA2 0.011 3.971 3.960 -0.000 0.000 0.280 262 G HA3 0.011 3.971 3.960 -0.000 0.000 0.280 262 G C 1.126 176.151 174.900 0.209 0.000 1.067 262 G CA 0.364 45.700 45.100 0.393 0.000 0.902 262 G HN 1.320 nan 8.290 nan 0.000 0.500 263 G N -1.433 107.466 108.800 0.164 0.000 2.379 263 G HA2 0.052 4.011 3.960 -0.000 0.000 0.297 263 G HA3 0.052 4.011 3.960 -0.000 0.000 0.297 263 G C 1.379 176.235 174.900 -0.075 0.000 1.004 263 G CA 1.238 46.361 45.100 0.038 0.000 0.921 263 G HN 2.149 nan 8.290 nan 0.000 0.511 264 A N -0.137 122.630 122.820 -0.089 0.000 1.935 264 A HA 0.197 4.517 4.320 -0.000 0.000 0.214 264 A C 1.763 179.099 177.584 -0.415 0.000 1.178 264 A CA 1.751 53.571 52.037 -0.363 0.000 0.640 264 A CB -0.440 18.043 19.000 -0.862 0.000 0.825 264 A HN 1.385 nan 8.150 nan 0.000 0.447 265 H N -0.743 118.077 119.070 -0.417 0.000 2.567 265 H HA 0.042 4.598 4.556 -0.000 0.000 0.276 265 H C 1.358 176.497 175.328 -0.316 0.000 1.016 265 H CA 1.470 57.284 56.048 -0.390 0.000 1.186 265 H CB -0.414 29.135 29.762 -0.354 0.000 1.351 265 H HN 0.399 nan 8.280 nan 0.000 0.605 266 T N -3.075 111.103 114.554 -0.626 0.000 3.069 266 T HA 0.103 4.453 4.350 -0.000 0.000 0.252 266 T C 0.460 174.977 174.700 -0.306 0.000 1.053 266 T CA -0.526 61.259 62.100 -0.525 0.000 0.964 266 T CB 0.236 68.811 68.868 -0.489 0.000 1.005 266 T HN 0.240 nan 8.240 nan 0.000 0.532 267 Q N 0.452 120.089 119.800 -0.272 0.000 2.337 267 Q HA 0.502 4.842 4.340 -0.000 0.000 0.266 267 Q C 0.412 176.295 176.000 -0.194 0.000 1.023 267 Q CA -0.482 55.202 55.803 -0.199 0.000 0.829 267 Q CB 2.966 31.600 28.738 -0.172 0.000 1.306 267 Q HN 0.210 nan 8.270 nan 0.000 0.449 268 L N 1.536 122.669 121.223 -0.150 0.000 2.121 268 L HA 0.221 4.561 4.340 -0.000 0.000 0.200 268 L C 0.258 177.057 176.870 -0.119 0.000 1.077 268 L CA 0.846 55.606 54.840 -0.134 0.000 0.766 268 L CB 0.438 42.434 42.059 -0.105 0.000 0.931 268 L HN 0.419 nan 8.230 nan 0.000 0.452 269 L N 0.000 121.165 121.223 -0.096 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 269 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502