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 2aqh_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSV 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 0.000 174.714 174.700 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 68.879 68.868 0.017 0.000 0.612 3 G N -0.368 108.453 108.800 0.034 0.000 2.317 3 G HA2 0.360 4.321 3.960 0.001 0.000 0.196 3 G HA3 0.360 4.321 3.960 0.001 0.000 0.196 3 G C 0.794 175.734 174.900 0.067 0.000 1.255 3 G CA 0.426 45.550 45.100 0.041 0.000 1.243 3 G HN 1.896 nan 8.290 nan 0.000 0.535 4 L N -0.474 120.791 121.223 0.070 0.000 2.127 4 L HA 0.235 4.575 4.340 0.001 0.000 0.211 4 L C 1.847 178.794 176.870 0.129 0.000 1.089 4 L CA 2.197 57.107 54.840 0.117 0.000 0.757 4 L CB -0.253 41.862 42.059 0.094 0.000 0.899 4 L HN 0.446 nan 8.230 nan 0.000 0.434 5 L N -0.581 120.691 121.223 0.082 0.000 3.110 5 L HA 0.285 4.626 4.340 0.001 0.000 0.266 5 L C -0.294 176.603 176.870 0.045 0.000 1.257 5 L CA -0.372 54.506 54.840 0.064 0.000 1.038 5 L CB -0.668 41.421 42.059 0.050 0.000 1.395 5 L HN 0.158 nan 8.230 nan 0.000 0.566 6 D N 0.149 120.579 120.400 0.050 0.000 2.450 6 D HA 0.383 5.024 4.640 0.001 0.000 0.247 6 D C 1.497 177.814 176.300 0.027 0.000 1.162 6 D CA 1.473 55.494 54.000 0.035 0.000 0.879 6 D CB 0.750 41.574 40.800 0.038 0.000 1.163 6 D HN 0.388 nan 8.370 nan 0.000 0.472 7 G N 3.470 112.280 108.800 0.018 0.000 2.225 7 G HA2 -0.280 3.681 3.960 0.001 0.000 0.254 7 G HA3 -0.280 3.681 3.960 0.001 0.000 0.254 7 G C 0.264 175.169 174.900 0.009 0.000 0.988 7 G CA 0.239 45.346 45.100 0.012 0.000 0.625 7 G HN 0.585 nan 8.290 nan 0.000 0.527 8 K N 0.867 121.274 120.400 0.013 0.000 2.298 8 K HA 0.449 4.770 4.320 0.001 0.000 0.280 8 K C 0.386 176.989 176.600 0.005 0.000 1.032 8 K CA -0.298 55.995 56.287 0.010 0.000 0.958 8 K CB 0.785 33.294 32.500 0.016 0.000 0.978 8 K HN 0.241 nan 8.250 nan 0.000 0.472 9 R N 3.054 123.554 120.500 0.001 0.000 2.255 9 R HA 0.448 4.788 4.340 0.001 0.000 0.326 9 R C -0.319 175.978 176.300 -0.005 0.000 0.986 9 R CA -0.403 55.695 56.100 -0.004 0.000 0.847 9 R CB 0.640 30.937 30.300 -0.006 0.000 1.111 9 R HN 0.487 nan 8.270 nan 0.000 0.452 10 I N 4.040 124.606 120.570 -0.006 0.000 2.534 10 I HA 0.181 4.351 4.170 0.001 0.000 0.288 10 I C -0.876 175.236 176.117 -0.008 0.000 1.077 10 I CA -1.143 60.154 61.300 -0.004 0.000 1.051 10 I CB 2.097 40.099 38.000 0.004 0.000 1.234 10 I HN 0.270 nan 8.210 nan 0.000 0.425 11 L N 8.467 129.686 121.223 -0.007 0.000 2.290 11 L HA 0.551 4.892 4.340 0.001 0.000 0.284 11 L C -0.809 176.062 176.870 0.000 0.000 1.078 11 L CA -0.212 54.623 54.840 -0.009 0.000 0.815 11 L CB 1.347 43.397 42.059 -0.014 0.000 1.162 11 L HN 0.338 nan 8.230 nan 0.000 0.435 12 V N 5.427 125.338 119.914 -0.005 0.000 2.376 12 V HA 0.417 4.538 4.120 0.001 0.000 0.287 12 V C 0.447 176.542 176.094 0.001 0.000 1.015 12 V CA -0.459 61.843 62.300 0.003 0.000 0.834 12 V CB 1.308 33.125 31.823 -0.010 0.000 1.001 12 V HN 0.976 nan 8.190 nan 0.000 0.428 13 S N 3.051 118.752 115.700 0.003 0.000 2.669 13 S HA 0.743 5.214 4.470 0.001 0.000 0.270 13 S C 1.101 175.700 174.600 -0.001 0.000 1.225 13 S CA 0.302 58.495 58.200 -0.012 0.000 0.991 13 S CB 1.489 64.656 63.200 -0.055 0.000 0.987 13 S HN 2.166 nan 8.310 nan 0.000 0.552 14 G N -0.163 108.639 108.800 0.005 0.000 2.157 14 G HA2 -0.203 3.758 3.960 0.001 0.000 0.239 14 G HA3 -0.203 3.758 3.960 0.001 0.000 0.239 14 G C -0.064 174.876 174.900 0.067 0.000 0.982 14 G CA -0.033 45.081 45.100 0.023 0.000 0.650 14 G HN 0.804 nan 8.290 nan 0.000 0.527 15 I N 0.529 121.143 120.570 0.073 0.000 2.471 15 I HA 0.367 4.538 4.170 0.001 0.000 0.286 15 I C 1.400 177.574 176.117 0.095 0.000 1.079 15 I CA -0.220 61.145 61.300 0.107 0.000 1.398 15 I CB 1.060 39.137 38.000 0.128 0.000 1.403 15 I HN 0.118 nan 8.210 nan 0.000 0.530 16 I N 4.430 125.054 120.570 0.089 0.000 4.197 16 I HA 0.091 4.262 4.170 0.001 0.000 0.307 16 I C 0.786 176.923 176.117 0.033 0.000 1.236 16 I CA 0.785 62.123 61.300 0.064 0.000 1.321 16 I CB 0.668 38.712 38.000 0.075 0.000 1.309 16 I HN 0.722 nan 8.210 nan 0.000 0.450 17 T N -2.630 111.935 114.554 0.018 0.000 2.804 17 T HA 0.299 4.649 4.350 0.001 0.000 0.290 17 T C 0.312 174.915 174.700 -0.162 0.000 1.099 17 T CA 0.099 62.166 62.100 -0.055 0.000 1.011 17 T CB 1.048 69.884 68.868 -0.053 0.000 1.291 17 T HN 0.137 nan 8.240 nan 0.000 0.523 18 D N 0.132 120.317 120.400 -0.359 0.000 2.363 18 D HA -0.031 4.609 4.640 0.001 0.000 0.220 18 D C 1.653 177.632 176.300 -0.534 0.000 0.994 18 D CA 0.917 54.397 54.000 -0.867 0.000 0.890 18 D CB -0.405 39.839 40.800 -0.926 0.000 0.906 18 D HN 0.533 nan 8.370 nan 0.000 0.530 19 S N -1.217 114.380 115.700 -0.171 0.000 2.556 19 S HA 0.145 4.616 4.470 0.001 0.000 0.216 19 S C 0.702 175.381 174.600 0.131 0.000 0.970 19 S CA -0.647 57.583 58.200 0.051 0.000 0.912 19 S CB -0.256 62.960 63.200 0.027 0.000 0.790 19 S HN 0.009 nan 8.310 nan 0.000 0.504 20 S N 2.120 117.874 115.700 0.091 0.000 2.563 20 S HA 0.077 4.548 4.470 0.001 0.000 0.294 20 S C 1.513 176.267 174.600 0.257 0.000 1.279 20 S CA -0.181 58.108 58.200 0.149 0.000 1.069 20 S CB 0.897 64.180 63.200 0.138 0.000 0.828 20 S HN 0.304 nan 8.310 nan 0.000 0.497 21 V N 3.612 123.658 119.914 0.220 0.000 2.317 21 V HA -0.321 3.799 4.120 0.001 0.000 0.251 21 V C 2.455 178.692 176.094 0.239 0.000 1.065 21 V CA 2.400 64.847 62.300 0.245 0.000 1.049 21 V CB -1.149 30.769 31.823 0.158 0.000 0.651 21 V HN 1.023 nan 8.190 nan 0.000 0.450 22 A N -1.177 121.746 122.820 0.172 0.000 2.067 22 A HA -0.183 4.137 4.320 0.001 0.000 0.219 22 A C 2.034 179.673 177.584 0.092 0.000 1.158 22 A CA 1.567 53.675 52.037 0.117 0.000 0.661 22 A CB -0.636 18.416 19.000 0.086 0.000 0.801 22 A HN 0.556 nan 8.150 nan 0.000 0.452 23 F N 0.337 120.270 119.950 -0.028 0.000 2.146 23 F HA -0.179 4.349 4.527 0.001 0.000 0.298 23 F C 2.490 178.173 175.800 -0.194 0.000 1.096 23 F CA 2.079 59.991 58.000 -0.146 0.000 1.275 23 F CB -0.211 38.635 39.000 -0.256 0.000 1.008 23 F HN 0.387 nan 8.300 nan 0.000 0.480 24 H N -0.019 119.192 119.070 0.236 0.000 2.395 24 H HA -0.060 4.496 4.556 0.001 0.000 0.299 24 H C 2.519 177.863 175.328 0.026 0.000 1.070 24 H CA 1.873 58.002 56.048 0.135 0.000 1.356 24 H CB -0.508 29.342 29.762 0.147 0.000 1.401 24 H HN 0.331 nan 8.280 nan 0.000 0.524 25 I N 1.003 121.655 120.570 0.137 0.000 2.163 25 I HA -0.283 3.888 4.170 0.001 0.000 0.243 25 I C 2.883 178.991 176.117 -0.014 0.000 1.085 25 I CA 1.126 62.467 61.300 0.068 0.000 1.347 25 I CB -0.336 37.708 38.000 0.073 0.000 1.044 25 I HN 0.163 nan 8.210 nan 0.000 0.408 26 A N 0.706 123.470 122.820 -0.093 0.000 1.883 26 A HA -0.275 4.045 4.320 0.001 0.000 0.217 26 A C 2.452 179.915 177.584 -0.201 0.000 1.186 26 A CA 2.053 53.989 52.037 -0.169 0.000 0.624 26 A CB -0.740 18.103 19.000 -0.262 0.000 0.822 26 A HN 0.383 nan 8.150 nan 0.000 0.444 27 R N -0.373 119.951 120.500 -0.293 0.000 2.080 27 R HA -0.125 4.216 4.340 0.001 0.000 0.236 27 R C 1.976 178.229 176.300 -0.077 0.000 1.137 27 R CA 2.101 58.068 56.100 -0.221 0.000 0.943 27 R CB -0.549 29.627 30.300 -0.206 0.000 0.846 27 R HN 0.294 nan 8.270 nan 0.000 0.431 28 V N 1.270 121.173 119.914 -0.019 0.000 2.343 28 V HA -0.232 3.888 4.120 0.001 0.000 0.247 28 V C 2.570 178.666 176.094 0.004 0.000 1.051 28 V CA 1.901 64.210 62.300 0.014 0.000 1.036 28 V CB -0.868 30.983 31.823 0.046 0.000 0.654 28 V HN 0.581 nan 8.190 nan 0.000 0.451 29 A N -0.765 122.051 122.820 -0.006 0.000 1.883 29 A HA -0.307 4.013 4.320 0.001 0.000 0.217 29 A C 2.202 179.779 177.584 -0.012 0.000 1.186 29 A CA 2.096 54.132 52.037 -0.001 0.000 0.624 29 A CB -0.515 18.481 19.000 -0.007 0.000 0.822 29 A HN 0.621 nan 8.150 nan 0.000 0.444 30 Q N -0.682 119.096 119.800 -0.036 0.000 2.084 30 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 30 Q C 1.968 177.956 176.000 -0.019 0.000 0.978 30 Q CA 1.677 57.458 55.803 -0.036 0.000 0.844 30 Q CB -0.213 28.487 28.738 -0.062 0.000 0.898 30 Q HN 0.779 nan 8.270 nan 0.000 0.426 31 E N 0.206 120.397 120.200 -0.016 0.000 2.209 31 E HA -0.177 4.174 4.350 0.001 0.000 0.196 31 E C 1.469 178.072 176.600 0.006 0.000 0.993 31 E CA 0.700 57.099 56.400 -0.002 0.000 0.819 31 E CB 0.160 29.862 29.700 0.005 0.000 0.745 31 E HN 0.237 nan 8.360 nan 0.000 0.477 32 Q N -0.896 118.910 119.800 0.011 0.000 2.246 32 Q HA 0.125 4.465 4.340 0.001 0.000 0.202 32 Q C 0.948 176.963 176.000 0.024 0.000 0.883 32 Q CA 0.633 56.449 55.803 0.022 0.000 0.952 32 Q CB 1.404 30.162 28.738 0.032 0.000 1.078 32 Q HN 0.408 nan 8.270 nan 0.000 0.493 33 G N 0.140 108.948 108.800 0.013 0.000 2.179 33 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 33 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 33 G C 0.367 175.273 174.900 0.010 0.000 0.990 33 G CA -0.036 45.072 45.100 0.013 0.000 0.646 33 G HN 0.556 nan 8.290 nan 0.000 0.517 34 A N 0.207 123.031 122.820 0.007 0.000 2.407 34 A HA 0.619 4.940 4.320 0.001 0.000 0.248 34 A C 0.603 178.183 177.584 -0.007 0.000 1.082 34 A CA 0.545 52.584 52.037 0.003 0.000 0.785 34 A CB 0.603 19.605 19.000 0.004 0.000 1.020 34 A HN 0.629 nan 8.150 nan 0.000 0.489 35 Q N 2.229 122.025 119.800 -0.007 0.000 2.314 35 Q HA 0.511 4.852 4.340 0.001 0.000 0.259 35 Q C -1.521 174.469 176.000 -0.017 0.000 0.951 35 Q CA -0.183 55.613 55.803 -0.012 0.000 0.909 35 Q CB 0.623 29.356 28.738 -0.009 0.000 1.236 35 Q HN 0.702 nan 8.270 nan 0.000 0.444 36 L N 3.178 124.386 121.223 -0.025 0.000 2.334 36 L HA 0.618 4.959 4.340 0.001 0.000 0.275 36 L C -0.400 176.454 176.870 -0.027 0.000 1.036 36 L CA -1.127 53.696 54.840 -0.029 0.000 0.807 36 L CB 1.850 43.883 42.059 -0.044 0.000 1.231 36 L HN 0.338 nan 8.230 nan 0.000 0.438 37 V N 3.506 123.406 119.914 -0.024 0.000 2.495 37 V HA 0.477 4.598 4.120 0.001 0.000 0.298 37 V C -0.038 176.042 176.094 -0.023 0.000 1.031 37 V CA -0.494 61.792 62.300 -0.023 0.000 0.871 37 V CB 1.997 33.808 31.823 -0.020 0.000 0.988 37 V HN 0.498 nan 8.190 nan 0.000 0.432 38 L N 3.975 125.184 121.223 -0.023 0.000 2.331 38 L HA 0.816 5.156 4.340 0.001 0.000 0.275 38 L C 0.327 177.189 176.870 -0.013 0.000 1.022 38 L CA -0.430 54.399 54.840 -0.018 0.000 0.812 38 L CB 2.192 44.239 42.059 -0.020 0.000 1.257 38 L HN 0.787 nan 8.230 nan 0.000 0.435 39 T N -1.310 113.242 114.554 -0.004 0.000 2.885 39 T HA 0.845 5.196 4.350 0.001 0.000 0.285 39 T C -0.253 174.462 174.700 0.024 0.000 1.019 39 T CA -0.718 61.384 62.100 0.003 0.000 1.010 39 T CB 2.076 70.945 68.868 0.001 0.000 1.022 39 T HN 0.799 nan 8.240 nan 0.000 0.466 40 G N 0.756 109.580 108.800 0.039 0.000 2.667 40 G HA2 0.554 4.514 3.960 0.001 0.000 0.298 40 G HA3 0.554 4.514 3.960 0.001 0.000 0.298 40 G C -0.670 174.307 174.900 0.129 0.000 1.377 40 G CA -0.869 44.271 45.100 0.067 0.000 0.964 40 G HN 0.648 nan 8.290 nan 0.000 0.493 41 F N 1.413 121.353 119.950 -0.017 0.000 2.231 41 F HA 0.276 4.803 4.527 -0.000 0.000 0.267 41 F C 1.661 177.457 175.800 -0.008 0.000 1.108 41 F CA 1.700 59.693 58.000 -0.012 0.000 1.098 41 F CB 0.150 39.130 39.000 -0.034 0.000 1.088 41 F HN 0.458 nan 8.300 nan 0.000 0.541 42 D N -0.728 119.201 120.400 -0.786 0.000 2.463 42 D HA 0.088 4.729 4.640 0.001 0.000 0.237 42 D C 0.361 176.433 176.300 -0.381 0.000 1.013 42 D CA 0.389 53.845 54.000 -0.907 0.000 0.910 42 D CB 0.207 40.154 40.800 -1.422 0.000 1.080 42 D HN 0.166 nan 8.370 nan 0.000 0.498 43 R N 0.766 121.107 120.500 -0.265 0.000 2.937 43 R HA 0.255 4.596 4.340 0.001 0.000 0.264 43 R C 0.501 176.745 176.300 -0.093 0.000 1.334 43 R CA -0.301 55.709 56.100 -0.150 0.000 1.516 43 R CB 0.634 30.863 30.300 -0.118 0.000 1.187 43 R HN 0.076 nan 8.270 nan 0.000 0.609 44 L N 0.879 122.051 121.223 -0.085 0.000 2.141 44 L HA -0.029 4.311 4.340 0.001 0.000 0.209 44 L C 2.043 178.890 176.870 -0.038 0.000 1.094 44 L CA 1.585 56.393 54.840 -0.053 0.000 0.763 44 L CB -0.482 41.545 42.059 -0.053 0.000 0.908 44 L HN 0.433 nan 8.230 nan 0.000 0.437 45 R N -0.817 119.658 120.500 -0.041 0.000 2.070 45 R HA -0.181 4.159 4.340 0.001 0.000 0.233 45 R C 2.162 178.448 176.300 -0.024 0.000 1.137 45 R CA 1.314 57.396 56.100 -0.030 0.000 0.945 45 R CB -0.708 29.573 30.300 -0.032 0.000 0.845 45 R HN 0.191 nan 8.270 nan 0.000 0.430 46 L N 1.417 122.622 121.223 -0.030 0.000 1.990 46 L HA -0.207 4.134 4.340 0.001 0.000 0.213 46 L C 1.991 178.856 176.870 -0.008 0.000 1.072 46 L CA 1.831 56.658 54.840 -0.023 0.000 0.755 46 L CB -0.444 41.597 42.059 -0.031 0.000 0.889 46 L HN 0.152 nan 8.230 nan 0.000 0.432 47 I N -0.902 119.664 120.570 -0.006 0.000 2.286 47 I HA -0.276 3.895 4.170 0.001 0.000 0.248 47 I C 2.561 178.693 176.117 0.026 0.000 1.115 47 I CA 1.306 62.617 61.300 0.018 0.000 1.392 47 I CB -0.416 37.595 38.000 0.018 0.000 1.065 47 I HN 0.419 nan 8.210 nan 0.000 0.418 48 Q N 1.256 121.061 119.800 0.008 0.000 2.061 48 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 48 Q C 2.321 178.333 176.000 0.019 0.000 0.984 48 Q CA 1.714 57.523 55.803 0.009 0.000 0.846 48 Q CB -0.362 28.373 28.738 -0.004 0.000 0.902 48 Q HN 0.237 nan 8.270 nan 0.000 0.421 49 R N -0.046 120.461 120.500 0.012 0.000 2.081 49 R HA -0.114 4.227 4.340 0.001 0.000 0.235 49 R C 1.911 178.229 176.300 0.031 0.000 1.131 49 R CA 1.400 57.507 56.100 0.013 0.000 0.960 49 R CB -0.419 29.880 30.300 -0.001 0.000 0.856 49 R HN 0.352 nan 8.270 nan 0.000 0.436 50 I N 1.288 121.881 120.570 0.039 0.000 2.127 50 I HA -0.236 3.935 4.170 0.001 0.000 0.241 50 I C 2.398 178.642 176.117 0.212 0.000 1.075 50 I CA 2.157 63.501 61.300 0.073 0.000 1.334 50 I CB -1.744 36.289 38.000 0.056 0.000 1.040 50 I HN 0.296 nan 8.210 nan 0.000 0.405 51 T N -2.465 112.191 114.554 0.170 0.000 3.085 51 T HA -0.068 4.283 4.350 0.001 0.000 0.263 51 T C 1.397 176.147 174.700 0.082 0.000 1.127 51 T CA 0.552 62.740 62.100 0.147 0.000 1.103 51 T CB -0.325 68.572 68.868 0.048 0.000 0.921 51 T HN 0.155 nan 8.240 nan 0.000 0.510 52 D N 1.931 122.374 120.400 0.072 0.000 2.228 52 D HA -0.106 4.535 4.640 0.001 0.000 0.203 52 D C 2.085 178.424 176.300 0.066 0.000 0.988 52 D CA 0.853 54.882 54.000 0.048 0.000 0.864 52 D CB -0.097 40.723 40.800 0.033 0.000 0.928 52 D HN 0.425 nan 8.370 nan 0.000 0.469 53 R N -0.031 120.548 120.500 0.131 0.000 2.299 53 R HA 0.052 4.393 4.340 0.001 0.000 0.197 53 R C 0.551 176.945 176.300 0.156 0.000 0.971 53 R CA -0.299 55.897 56.100 0.159 0.000 1.030 53 R CB -0.375 30.044 30.300 0.199 0.000 0.932 53 R HN 0.147 nan 8.270 nan 0.000 0.477 54 L N 2.553 123.802 121.223 0.044 0.000 2.506 54 L HA 0.051 4.392 4.340 0.001 0.000 0.281 54 L C -1.106 175.730 176.870 -0.057 0.000 1.228 54 L CA -1.465 53.295 54.840 -0.134 0.000 0.850 54 L CB 0.120 42.044 42.059 -0.225 0.000 1.110 54 L HN -0.092 nan 8.230 nan 0.000 0.496 55 P HA -0.069 nan 4.420 nan 0.000 0.218 55 P C -0.471 176.813 177.300 -0.028 0.000 1.146 55 P CA 1.303 64.385 63.100 -0.030 0.000 0.813 55 P CB 0.293 31.973 31.700 -0.033 0.000 0.778 56 A N -1.775 121.019 122.820 -0.043 0.000 2.515 56 A HA 0.580 4.901 4.320 0.001 0.000 0.296 56 A C -0.743 176.819 177.584 -0.037 0.000 1.094 56 A CA -0.735 51.282 52.037 -0.033 0.000 0.718 56 A CB 1.124 20.106 19.000 -0.031 0.000 1.307 56 A HN -0.243 nan 8.150 nan 0.000 0.408 57 K N 0.257 120.642 120.400 -0.025 0.000 2.355 57 K HA 0.581 4.902 4.320 0.001 0.000 0.270 57 K C -0.150 176.433 176.600 -0.028 0.000 1.003 57 K CA 0.950 57.223 56.287 -0.023 0.000 0.957 57 K CB 0.938 33.429 32.500 -0.015 0.000 0.939 57 K HN 1.072 nan 8.250 nan 0.000 0.482 58 A N 3.215 126.018 122.820 -0.029 0.000 2.488 58 A HA 0.487 4.808 4.320 0.001 0.000 0.295 58 A C -2.671 174.898 177.584 -0.025 0.000 1.045 58 A CA -1.592 50.426 52.037 -0.031 0.000 0.703 58 A CB 0.769 19.743 19.000 -0.044 0.000 1.271 58 A HN 0.527 nan 8.150 nan 0.000 0.400 59 P HA 0.321 nan 4.420 nan 0.000 0.266 59 P C -0.842 176.444 177.300 -0.022 0.000 1.195 59 P CA -0.021 63.066 63.100 -0.021 0.000 0.768 59 P CB 0.707 32.395 31.700 -0.020 0.000 0.838 60 L N 4.067 125.277 121.223 -0.022 0.000 2.333 60 L HA 0.456 4.797 4.340 0.001 0.000 0.280 60 L C -1.099 175.753 176.870 -0.029 0.000 1.004 60 L CA -0.483 54.344 54.840 -0.021 0.000 0.820 60 L CB 0.919 42.968 42.059 -0.016 0.000 1.247 60 L HN 0.214 nan 8.230 nan 0.000 0.416 61 L N 3.762 124.965 121.223 -0.032 0.000 2.346 61 L HA 0.555 4.896 4.340 0.001 0.000 0.274 61 L C -0.068 176.767 176.870 -0.059 0.000 1.007 61 L CA -0.761 54.049 54.840 -0.050 0.000 0.818 61 L CB 1.900 43.930 42.059 -0.048 0.000 1.284 61 L HN 0.614 nan 8.230 nan 0.000 0.424 62 E N 2.676 122.812 120.200 -0.106 0.000 2.344 62 E HA 0.335 4.685 4.350 0.001 0.000 0.270 62 E C -1.392 175.120 176.600 -0.148 0.000 1.021 62 E CA -0.479 55.845 56.400 -0.126 0.000 0.887 62 E CB 1.110 30.683 29.700 -0.211 0.000 0.997 62 E HN 0.391 nan 8.360 nan 0.000 0.429 63 L N 5.391 126.630 121.223 0.027 0.000 2.555 63 L HA 0.296 4.637 4.340 0.001 0.000 0.264 63 L C -1.701 175.350 176.870 0.301 0.000 0.972 63 L CA -0.540 54.383 54.840 0.138 0.000 0.876 63 L CB 1.704 43.800 42.059 0.062 0.000 1.216 63 L HN 0.449 nan 8.230 nan 0.000 0.415 64 D N 3.649 124.394 120.400 0.575 0.000 2.359 64 D HA 0.168 4.809 4.640 0.001 0.000 0.230 64 D C 0.839 177.156 176.300 0.028 0.000 1.118 64 D CA -0.101 54.070 54.000 0.285 0.000 0.844 64 D CB 1.846 42.835 40.800 0.315 0.000 1.059 64 D HN 0.355 nan 8.370 nan 0.000 0.493 65 V N 4.007 123.842 119.914 -0.131 0.000 2.913 65 V HA -0.156 3.964 4.120 0.001 0.000 0.260 65 V C 1.919 177.919 176.094 -0.157 0.000 1.098 65 V CA 1.546 63.787 62.300 -0.097 0.000 1.121 65 V CB -0.322 31.430 31.823 -0.118 0.000 0.714 65 V HN 0.633 nan 8.190 nan 0.000 0.487 66 Q N -0.515 119.100 119.800 -0.307 0.000 2.403 66 Q HA 0.069 4.409 4.340 0.001 0.000 0.203 66 Q C 0.640 176.564 176.000 -0.127 0.000 0.932 66 Q CA -0.090 55.497 55.803 -0.360 0.000 0.945 66 Q CB 0.121 28.586 28.738 -0.455 0.000 1.045 66 Q HN 0.457 nan 8.270 nan 0.000 0.511 67 N N 1.065 119.677 118.700 -0.146 0.000 2.485 67 N HA 0.027 4.767 4.740 0.001 0.000 0.243 67 N C -0.092 175.376 175.510 -0.069 0.000 0.987 67 N CA 0.120 53.046 53.050 -0.206 0.000 0.940 67 N CB 1.237 39.349 38.487 -0.626 0.000 1.122 67 N HN -0.025 nan 8.380 nan 0.000 0.509 68 E N 1.632 121.828 120.200 -0.007 0.000 2.153 68 E HA -0.191 4.159 4.350 0.001 0.000 0.194 68 E C 1.279 177.912 176.600 0.054 0.000 0.988 68 E CA 1.008 57.437 56.400 0.047 0.000 0.811 68 E CB 0.164 29.894 29.700 0.050 0.000 0.746 68 E HN 0.698 nan 8.360 nan 0.000 0.466 69 E N 0.860 121.084 120.200 0.040 0.000 2.106 69 E HA -0.228 4.123 4.350 0.001 0.000 0.192 69 E C 1.716 178.418 176.600 0.169 0.000 0.984 69 E CA 1.116 57.568 56.400 0.087 0.000 0.806 69 E CB -0.156 29.594 29.700 0.083 0.000 0.750 69 E HN 0.586 nan 8.360 nan 0.000 0.458 70 H N 0.176 119.262 119.070 0.027 0.000 2.353 70 H HA -0.085 4.471 4.556 0.001 0.000 0.300 70 H C 2.443 177.782 175.328 0.019 0.000 1.090 70 H CA 1.228 57.290 56.048 0.024 0.000 1.327 70 H CB 0.181 29.962 29.762 0.031 0.000 1.383 70 H HN 0.158 nan 8.280 nan 0.000 0.508 71 L N 0.111 121.430 121.223 0.161 0.000 2.109 71 L HA -0.098 4.243 4.340 0.001 0.000 0.207 71 L C 2.874 179.780 176.870 0.060 0.000 1.086 71 L CA 0.694 55.588 54.840 0.089 0.000 0.760 71 L CB -0.256 41.851 42.059 0.081 0.000 0.910 71 L HN 0.271 nan 8.230 nan 0.000 0.437 72 A N -0.126 122.734 122.820 0.066 0.000 1.930 72 A HA -0.179 4.142 4.320 0.001 0.000 0.217 72 A C 2.445 180.052 177.584 0.038 0.000 1.175 72 A CA 1.857 53.922 52.037 0.047 0.000 0.627 72 A CB -0.547 18.482 19.000 0.048 0.000 0.815 72 A HN 0.496 nan 8.150 nan 0.000 0.443 73 S N -0.756 114.972 115.700 0.047 0.000 2.528 73 S HA 0.140 4.611 4.470 0.001 0.000 0.219 73 S C 1.756 176.364 174.600 0.013 0.000 0.985 73 S CA 0.461 58.678 58.200 0.028 0.000 0.914 73 S CB -0.350 62.867 63.200 0.029 0.000 0.776 73 S HN 0.417 nan 8.310 nan 0.000 0.526 74 L N 1.441 122.674 121.223 0.017 0.000 1.989 74 L HA -0.131 4.209 4.340 0.001 0.000 0.211 74 L C 2.912 179.776 176.870 -0.009 0.000 1.071 74 L CA 2.044 56.885 54.840 0.001 0.000 0.749 74 L CB -1.160 40.903 42.059 0.007 0.000 0.890 74 L HN 0.502 nan 8.230 nan 0.000 0.431 75 A N -0.380 122.434 122.820 -0.009 0.000 1.933 75 A HA -0.153 4.167 4.320 0.001 0.000 0.218 75 A C 2.277 179.855 177.584 -0.010 0.000 1.175 75 A CA 1.669 53.697 52.037 -0.015 0.000 0.628 75 A CB -1.174 17.816 19.000 -0.017 0.000 0.814 75 A HN 0.549 nan 8.150 nan 0.000 0.444 76 G N -0.553 108.244 108.800 -0.005 0.000 2.402 76 G HA2 -0.206 3.754 3.960 0.001 0.000 0.216 76 G HA3 -0.206 3.754 3.960 0.001 0.000 0.216 76 G C 1.746 176.640 174.900 -0.009 0.000 1.162 76 G CA 0.802 45.899 45.100 -0.004 0.000 0.777 76 G HN 0.573 nan 8.290 nan 0.000 0.539 77 R N -0.178 120.314 120.500 -0.013 0.000 2.091 77 R HA -0.038 4.302 4.340 0.001 0.000 0.238 77 R C 2.603 178.891 176.300 -0.020 0.000 1.136 77 R CA 1.193 57.282 56.100 -0.020 0.000 0.959 77 R CB -0.576 29.706 30.300 -0.030 0.000 0.856 77 R HN 0.306 nan 8.270 nan 0.000 0.437 78 V N 0.518 120.421 119.914 -0.019 0.000 2.358 78 V HA -0.211 3.909 4.120 0.001 0.000 0.246 78 V C 2.147 178.232 176.094 -0.015 0.000 1.047 78 V CA 2.078 64.367 62.300 -0.019 0.000 1.035 78 V CB -0.490 31.320 31.823 -0.021 0.000 0.658 78 V HN 0.392 nan 8.190 nan 0.000 0.452 79 T N -0.239 114.307 114.554 -0.012 0.000 2.746 79 T HA -0.211 4.139 4.350 0.001 0.000 0.267 79 T C 1.779 176.474 174.700 -0.009 0.000 1.039 79 T CA 1.734 63.828 62.100 -0.009 0.000 1.142 79 T CB -0.255 68.610 68.868 -0.006 0.000 0.866 79 T HN 0.609 nan 8.240 nan 0.000 0.444 80 E N 1.191 121.385 120.200 -0.010 0.000 2.070 80 E HA -0.159 4.192 4.350 0.001 0.000 0.197 80 E C 2.542 179.136 176.600 -0.011 0.000 1.004 80 E CA 1.215 57.609 56.400 -0.010 0.000 0.805 80 E CB -0.262 29.431 29.700 -0.012 0.000 0.744 80 E HN 0.500 nan 8.360 nan 0.000 0.451 81 A N 1.391 124.203 122.820 -0.014 0.000 1.930 81 A HA -0.127 4.193 4.320 0.001 0.000 0.217 81 A C 2.222 179.798 177.584 -0.012 0.000 1.175 81 A CA 1.383 53.411 52.037 -0.015 0.000 0.627 81 A CB -0.613 18.377 19.000 -0.018 0.000 0.815 81 A HN 0.424 nan 8.150 nan 0.000 0.443 82 I N -4.953 115.611 120.570 -0.011 0.000 3.941 82 I HA 0.519 4.689 4.170 0.001 0.000 0.321 82 I C 0.807 176.920 176.117 -0.007 0.000 1.284 82 I CA 0.326 61.621 61.300 -0.010 0.000 1.226 82 I CB -0.053 37.941 38.000 -0.010 0.000 1.045 82 I HN 0.398 nan 8.210 nan 0.000 0.420 83 G N 2.028 110.824 108.800 -0.007 0.000 2.907 83 G HA2 0.160 4.121 3.960 0.001 0.000 0.686 83 G HA3 0.160 4.121 3.960 0.001 0.000 0.686 83 G C -0.157 174.741 174.900 -0.003 0.000 1.115 83 G CA -0.563 44.534 45.100 -0.005 0.000 0.760 83 G HN 0.771 nan 8.290 nan 0.000 0.620 84 A N 0.840 123.659 122.820 -0.002 0.000 2.555 84 A HA 0.667 4.988 4.320 0.001 0.000 0.233 84 A C 2.150 179.734 177.584 0.000 0.000 1.060 84 A CA 2.329 54.366 52.037 -0.001 0.000 0.759 84 A CB 0.068 19.068 19.000 0.000 0.000 0.995 84 A HN 3.002 nan 8.150 nan 0.000 0.506 85 G N 1.560 110.361 108.800 0.002 0.000 2.184 85 G HA2 -0.277 3.683 3.960 0.001 0.000 0.264 85 G HA3 -0.277 3.683 3.960 0.001 0.000 0.264 85 G C 0.076 174.978 174.900 0.003 0.000 0.975 85 G CA 0.641 45.743 45.100 0.003 0.000 0.642 85 G HN 1.009 nan 8.290 nan 0.000 0.536 86 N N 0.099 118.800 118.700 0.001 0.000 2.405 86 N HA 0.609 5.349 4.740 0.001 0.000 0.299 86 N C -0.244 175.266 175.510 -0.001 0.000 1.075 86 N CA -0.584 52.466 53.050 -0.000 0.000 0.884 86 N CB 1.241 39.726 38.487 -0.002 0.000 1.194 86 N HN 0.162 nan 8.380 nan 0.000 0.491 87 K N 1.175 121.575 120.400 -0.000 0.000 2.350 87 K HA 0.474 4.794 4.320 0.001 0.000 0.241 87 K C -0.740 175.856 176.600 -0.007 0.000 0.994 87 K CA -0.802 55.483 56.287 -0.002 0.000 0.839 87 K CB 1.809 34.312 32.500 0.004 0.000 1.244 87 K HN 0.246 nan 8.250 nan 0.000 0.443 88 L N 1.827 123.042 121.223 -0.014 0.000 2.456 88 L HA 0.028 4.368 4.340 0.001 0.000 0.272 88 L C 0.758 177.620 176.870 -0.013 0.000 1.189 88 L CA 0.204 55.035 54.840 -0.016 0.000 0.846 88 L CB 0.325 42.368 42.059 -0.027 0.000 1.111 88 L HN 0.666 nan 8.230 nan 0.000 0.475 89 D N 1.473 121.869 120.400 -0.008 0.000 2.388 89 D HA 0.153 4.794 4.640 0.001 0.000 0.208 89 D C 0.654 176.953 176.300 -0.003 0.000 1.035 89 D CA 0.418 54.415 54.000 -0.004 0.000 0.875 89 D CB 1.191 41.991 40.800 -0.000 0.000 0.984 89 D HN 0.676 nan 8.370 nan 0.000 0.508 90 G N 0.173 108.971 108.800 -0.004 0.000 2.696 90 G HA2 0.508 4.468 3.960 0.001 0.000 0.295 90 G HA3 0.508 4.468 3.960 0.001 0.000 0.295 90 G C -1.471 173.429 174.900 -0.000 0.000 1.398 90 G CA -0.333 44.770 45.100 0.004 0.000 0.920 90 G HN -0.070 nan 8.290 nan 0.000 0.492 91 V N 0.700 120.618 119.914 0.008 0.000 2.686 91 V HA 0.567 4.688 4.120 0.001 0.000 0.306 91 V C -0.568 175.561 176.094 0.057 0.000 1.065 91 V CA -0.712 61.594 62.300 0.011 0.000 0.894 91 V CB 1.965 33.772 31.823 -0.027 0.000 1.004 91 V HN 0.653 nan 8.190 nan 0.000 0.424 92 V N 4.085 124.041 119.914 0.070 0.000 2.378 92 V HA 0.390 4.510 4.120 0.001 0.000 0.288 92 V C -0.257 175.927 176.094 0.150 0.000 1.016 92 V CA -0.614 61.755 62.300 0.115 0.000 0.840 92 V CB 1.374 33.247 31.823 0.082 0.000 0.994 92 V HN 0.900 nan 8.190 nan 0.000 0.431 93 H N 3.994 123.145 119.070 0.135 0.000 2.640 93 H HA 0.380 4.936 4.556 0.001 0.000 0.297 93 H C -0.203 175.205 175.328 0.134 0.000 1.073 93 H CA 0.103 56.247 56.048 0.160 0.000 1.305 93 H CB 1.519 31.480 29.762 0.331 0.000 1.404 93 H HN 0.617 nan 8.280 nan 0.000 0.459 94 S N 6.911 122.614 115.700 0.006 0.000 2.272 94 S HA 0.270 4.740 4.470 0.001 0.000 0.207 94 S C -0.398 174.183 174.600 -0.031 0.000 1.336 94 S CA -0.737 57.499 58.200 0.061 0.000 1.259 94 S CB -0.999 62.249 63.200 0.081 0.000 1.130 94 S HN 0.666 nan 8.310 nan 0.000 0.444 95 I N -0.249 120.225 120.570 -0.160 0.000 2.608 95 I HA 0.990 5.160 4.170 0.001 0.000 0.295 95 I C -0.374 175.789 176.117 0.076 0.000 1.049 95 I CA -0.347 60.876 61.300 -0.128 0.000 1.063 95 I CB 1.882 39.702 38.000 -0.300 0.000 1.248 95 I HN 0.312 nan 8.210 nan 0.000 0.424 96 G N 5.240 114.104 108.800 0.107 0.000 2.732 96 G HA2 0.655 4.615 3.960 0.001 0.000 0.296 96 G HA3 0.655 4.615 3.960 0.001 0.000 0.296 96 G C -2.212 172.827 174.900 0.233 0.000 1.448 96 G CA -0.566 44.636 45.100 0.171 0.000 0.911 96 G HN 0.834 nan 8.290 nan 0.000 0.528 97 F N 1.191 121.167 119.950 0.043 0.000 2.690 97 F HA 0.771 5.297 4.527 -0.001 0.000 0.311 97 F C -1.647 174.181 175.800 0.046 0.000 1.111 97 F CA -1.050 56.967 58.000 0.029 0.000 1.003 97 F CB 2.368 41.359 39.000 -0.015 0.000 1.283 97 F HN 0.668 nan 8.300 nan 0.000 0.442 98 M N 7.741 126.808 119.600 -0.888 0.000 2.271 98 M HA 0.600 5.080 4.480 0.001 0.000 0.285 98 M C -2.879 172.809 176.300 -1.019 0.000 1.059 98 M CA -2.101 52.803 55.300 -0.659 0.000 0.940 98 M CB 2.069 34.550 32.600 -0.198 0.000 1.636 98 M HN 0.254 nan 8.290 nan 0.000 0.460 99 P HA 0.087 nan 4.420 nan 0.000 0.267 99 P C -0.046 177.122 177.300 -0.221 0.000 1.201 99 P CA 0.068 62.954 63.100 -0.356 0.000 0.775 99 P CB 0.480 32.133 31.700 -0.078 0.000 0.854 100 Q N 0.601 120.332 119.800 -0.116 0.000 2.135 100 Q HA -0.173 4.167 4.340 0.001 0.000 0.204 100 Q C 1.803 177.786 176.000 -0.029 0.000 0.981 100 Q CA 2.272 58.036 55.803 -0.064 0.000 0.856 100 Q CB -0.725 28.000 28.738 -0.022 0.000 0.902 100 Q HN 0.676 nan 8.270 nan 0.000 0.425 101 T N -2.587 111.951 114.554 -0.026 0.000 2.881 101 T HA -0.096 4.254 4.350 0.001 0.000 0.270 101 T C 1.684 176.401 174.700 0.028 0.000 1.068 101 T CA 1.173 63.270 62.100 -0.005 0.000 1.131 101 T CB -0.391 68.458 68.868 -0.031 0.000 0.871 101 T HN 0.341 nan 8.240 nan 0.000 0.479 102 G N 0.089 108.898 108.800 0.015 0.000 3.088 102 G HA2 0.515 4.475 3.960 0.001 0.000 0.212 102 G HA3 0.515 4.475 3.960 0.001 0.000 0.212 102 G C 0.268 175.327 174.900 0.265 0.000 1.173 102 G CA -0.333 44.870 45.100 0.171 0.000 0.779 102 G HN 0.467 nan 8.290 nan 0.000 0.540 103 M N -1.989 117.685 119.600 0.123 0.000 2.779 103 M HA 0.542 5.022 4.480 0.001 0.000 0.277 103 M C 0.900 177.225 176.300 0.041 0.000 1.284 103 M CA 0.028 55.377 55.300 0.081 0.000 0.801 103 M CB 1.953 34.551 32.600 -0.003 0.000 1.712 103 M HN 0.288 nan 8.290 nan 0.000 0.453 104 G N 0.853 109.650 108.800 -0.005 0.000 2.566 104 G HA2 -0.256 3.705 3.960 0.001 0.000 0.280 104 G HA3 -0.256 3.705 3.960 0.001 0.000 0.280 104 G C 0.309 175.214 174.900 0.009 0.000 1.225 104 G CA 0.068 45.152 45.100 -0.027 0.000 0.966 104 G HN 0.602 nan 8.290 nan 0.000 0.560 105 I N 2.457 123.030 120.570 0.005 0.000 2.676 105 I HA -0.002 4.169 4.170 0.001 0.000 0.259 105 I C 1.610 177.748 176.117 0.036 0.000 1.194 105 I CA 0.342 61.652 61.300 0.016 0.000 1.473 105 I CB -1.424 36.581 38.000 0.008 0.000 1.096 105 I HN 0.560 nan 8.210 nan 0.000 0.443 106 N N 3.380 122.106 118.700 0.045 0.000 2.374 106 N HA -0.050 4.691 4.740 0.001 0.000 0.269 106 N C -2.320 173.248 175.510 0.096 0.000 1.310 106 N CA -0.883 52.205 53.050 0.064 0.000 0.877 106 N CB 0.673 39.197 38.487 0.061 0.000 1.096 106 N HN -0.045 nan 8.380 nan 0.000 0.484 107 P HA -0.098 nan 4.420 nan 0.000 0.261 107 P C 0.538 177.948 177.300 0.185 0.000 1.173 107 P CA 0.061 63.228 63.100 0.113 0.000 0.760 107 P CB 0.185 31.956 31.700 0.118 0.000 0.783 108 F N 4.042 123.987 119.950 -0.008 0.000 2.115 108 F HA -0.259 4.269 4.527 0.002 0.000 0.300 108 F C 1.632 177.663 175.800 0.385 0.000 1.092 108 F CA 1.780 59.816 58.000 0.061 0.000 1.245 108 F CB -0.451 38.375 39.000 -0.290 0.000 0.995 108 F HN 0.198 nan 8.300 nan 0.000 0.481 109 F N 0.536 120.654 119.950 0.279 0.000 2.451 109 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 109 F C 1.933 177.796 175.800 0.105 0.000 1.101 109 F CA 0.946 59.059 58.000 0.187 0.000 1.436 109 F CB -1.105 38.007 39.000 0.187 0.000 1.074 109 F HN 0.016 nan 8.300 nan 0.000 0.553 110 D N -0.220 120.341 120.400 0.269 0.000 2.339 110 D HA 0.142 4.783 4.640 0.001 0.000 0.217 110 D C 0.900 177.235 176.300 0.059 0.000 1.050 110 D CA 0.205 54.292 54.000 0.145 0.000 0.856 110 D CB -0.165 40.707 40.800 0.120 0.000 0.922 110 D HN 0.033 nan 8.370 nan 0.000 0.518 111 A N 2.026 124.862 122.820 0.027 0.000 2.444 111 A HA 0.388 4.709 4.320 0.001 0.000 0.273 111 A C -2.216 175.226 177.584 -0.236 0.000 1.136 111 A CA -0.978 50.965 52.037 -0.156 0.000 0.799 111 A CB 0.034 18.807 19.000 -0.379 0.000 1.081 111 A HN -0.078 nan 8.150 nan 0.000 0.509 112 P HA 0.057 nan 4.420 nan 0.000 0.271 112 P C 0.422 177.606 177.300 -0.195 0.000 1.216 112 P CA -0.152 62.873 63.100 -0.124 0.000 0.776 112 P CB 0.341 31.994 31.700 -0.079 0.000 0.881 113 Y N 3.453 123.608 120.300 -0.242 0.000 2.241 113 Y HA -0.280 4.270 4.550 0.001 0.000 0.286 113 Y C 2.259 178.039 175.900 -0.201 0.000 1.166 113 Y CA 2.190 60.129 58.100 -0.269 0.000 1.203 113 Y CB -0.911 37.433 38.460 -0.193 0.000 0.977 113 Y HN 0.443 nan 8.280 nan 0.000 0.529 114 A N -0.098 122.590 122.820 -0.220 0.000 1.940 114 A HA -0.211 4.110 4.320 0.001 0.000 0.219 114 A C 1.973 179.397 177.584 -0.266 0.000 1.176 114 A CA 2.082 53.982 52.037 -0.228 0.000 0.631 114 A CB -0.755 18.190 19.000 -0.091 0.000 0.814 114 A HN 0.506 nan 8.150 nan 0.000 0.446 115 D N -0.358 119.896 120.400 -0.243 0.000 2.097 115 D HA -0.080 4.561 4.640 0.001 0.000 0.197 115 D C 2.145 178.276 176.300 -0.281 0.000 0.984 115 D CA 1.421 55.301 54.000 -0.199 0.000 0.826 115 D CB -0.580 40.118 40.800 -0.171 0.000 0.973 115 D HN 0.188 nan 8.370 nan 0.000 0.460 116 V N 0.802 120.433 119.914 -0.472 0.000 2.282 116 V HA -0.264 3.857 4.120 0.001 0.000 0.249 116 V C 2.586 178.427 176.094 -0.422 0.000 1.057 116 V CA 2.069 64.055 62.300 -0.524 0.000 1.032 116 V CB -0.746 30.565 31.823 -0.853 0.000 0.645 116 V HN 0.200 nan 8.190 nan 0.000 0.447 117 S N -0.739 114.534 115.700 -0.711 0.000 2.368 117 S HA -0.284 4.187 4.470 0.001 0.000 0.225 117 S C 2.144 176.634 174.600 -0.184 0.000 1.030 117 S CA 2.187 60.048 58.200 -0.564 0.000 0.999 117 S CB -0.301 62.406 63.200 -0.823 0.000 0.844 117 S HN 0.634 nan 8.310 nan 0.000 0.459 118 K N 0.140 120.464 120.400 -0.126 0.000 2.026 118 K HA -0.063 4.258 4.320 0.001 0.000 0.208 118 K C 2.180 178.856 176.600 0.127 0.000 1.048 118 K CA 1.447 57.760 56.287 0.043 0.000 0.929 118 K CB -0.915 31.623 32.500 0.062 0.000 0.713 118 K HN 0.437 nan 8.250 nan 0.000 0.439 119 G N 1.385 110.232 108.800 0.078 0.000 2.440 119 G HA2 -0.242 3.719 3.960 0.001 0.000 0.218 119 G HA3 -0.242 3.719 3.960 0.001 0.000 0.218 119 G C 1.504 176.490 174.900 0.144 0.000 1.154 119 G CA 1.063 46.230 45.100 0.112 0.000 0.767 119 G HN 0.301 nan 8.290 nan 0.000 0.552 120 I N -0.392 120.242 120.570 0.106 0.000 2.439 120 I HA -0.106 4.065 4.170 0.001 0.000 0.251 120 I C 2.531 178.786 176.117 0.230 0.000 1.139 120 I CA 0.788 62.181 61.300 0.155 0.000 1.438 120 I CB -0.259 37.812 38.000 0.119 0.000 1.085 120 I HN 0.144 nan 8.210 nan 0.000 0.427 121 H N 1.627 120.740 119.070 0.071 0.000 2.267 121 H HA -0.167 4.389 4.556 0.001 0.000 0.297 121 H C 2.165 177.597 175.328 0.173 0.000 1.080 121 H CA 2.039 58.147 56.048 0.099 0.000 1.278 121 H CB -0.269 29.489 29.762 -0.007 0.000 1.365 121 H HN 0.246 nan 8.280 nan 0.000 0.489 122 I N -0.499 120.190 120.570 0.199 0.000 2.353 122 I HA -0.178 3.993 4.170 0.001 0.000 0.248 122 I C 2.303 178.550 176.117 0.217 0.000 1.119 122 I CA 1.272 62.629 61.300 0.095 0.000 1.417 122 I CB -0.107 37.907 38.000 0.023 0.000 1.078 122 I HN 0.130 nan 8.210 nan 0.000 0.421 123 S N -0.066 115.779 115.700 0.242 0.000 2.458 123 S HA 0.210 4.681 4.470 0.001 0.000 0.223 123 S C 1.641 176.382 174.600 0.235 0.000 1.019 123 S CA 0.800 59.151 58.200 0.252 0.000 0.937 123 S CB 0.423 63.743 63.200 0.199 0.000 0.788 123 S HN 0.510 nan 8.310 nan 0.000 0.511 124 A N -0.148 122.812 122.820 0.233 0.000 1.949 124 A HA 0.352 4.672 4.320 0.001 0.000 0.200 124 A C 1.590 179.306 177.584 0.220 0.000 1.832 124 A CA -0.018 52.126 52.037 0.178 0.000 1.004 124 A CB -1.032 18.071 19.000 0.172 0.000 1.102 124 A HN 0.340 nan 8.150 nan 0.000 0.595 125 Y N 2.544 122.939 120.300 0.159 0.000 2.165 125 Y HA -0.256 4.295 4.550 0.001 0.000 0.286 125 Y C 2.744 178.755 175.900 0.185 0.000 1.155 125 Y CA 2.486 60.673 58.100 0.145 0.000 1.164 125 Y CB -0.108 38.411 38.460 0.100 0.000 0.978 125 Y HN 0.406 nan 8.280 nan 0.000 0.513 126 S N -1.006 114.886 115.700 0.320 0.000 2.440 126 S HA -0.301 4.170 4.470 0.001 0.000 0.238 126 S C 1.880 176.585 174.600 0.176 0.000 1.010 126 S CA 1.186 59.536 58.200 0.250 0.000 0.972 126 S CB -1.287 62.110 63.200 0.330 0.000 0.774 126 S HN 0.657 nan 8.310 nan 0.000 0.501 127 Y N 2.598 122.842 120.300 -0.094 0.000 2.145 127 Y HA -0.018 4.532 4.550 0.001 0.000 0.286 127 Y C 2.679 178.476 175.900 -0.171 0.000 1.145 127 Y CA 0.948 58.860 58.100 -0.313 0.000 1.148 127 Y CB -1.009 37.183 38.460 -0.447 0.000 0.981 127 Y HN 0.354 nan 8.280 nan 0.000 0.507 128 A N -1.192 121.516 122.820 -0.186 0.000 1.930 128 A HA -0.146 4.175 4.320 0.001 0.000 0.217 128 A C 2.430 179.825 177.584 -0.315 0.000 1.175 128 A CA 1.812 53.682 52.037 -0.279 0.000 0.627 128 A CB -1.069 17.740 19.000 -0.318 0.000 0.815 128 A HN 0.463 nan 8.150 nan 0.000 0.443 129 S N -0.322 115.173 115.700 -0.342 0.000 2.359 129 S HA -0.186 4.284 4.470 0.001 0.000 0.224 129 S C 2.068 176.601 174.600 -0.112 0.000 1.035 129 S CA 1.836 59.926 58.200 -0.184 0.000 1.018 129 S CB -0.401 62.778 63.200 -0.035 0.000 0.876 129 S HN 0.574 nan 8.310 nan 0.000 0.448 130 M N 0.893 120.433 119.600 -0.099 0.000 2.117 130 M HA -0.105 4.376 4.480 0.001 0.000 0.262 130 M C 2.538 178.734 176.300 -0.173 0.000 1.065 130 M CA 1.456 56.702 55.300 -0.089 0.000 1.114 130 M CB -0.626 31.967 32.600 -0.012 0.000 1.361 130 M HN 0.412 nan 8.290 nan 0.000 0.408 131 A N 0.360 123.010 122.820 -0.283 0.000 1.933 131 A HA -0.213 4.108 4.320 0.001 0.000 0.218 131 A C 2.156 179.610 177.584 -0.217 0.000 1.175 131 A CA 1.950 53.814 52.037 -0.289 0.000 0.628 131 A CB -0.686 18.102 19.000 -0.354 0.000 0.814 131 A HN 0.462 nan 8.150 nan 0.000 0.444 132 K N -0.271 120.028 120.400 -0.169 0.000 2.026 132 K HA -0.114 4.206 4.320 0.001 0.000 0.208 132 K C 2.143 178.684 176.600 -0.099 0.000 1.048 132 K CA 1.317 57.535 56.287 -0.115 0.000 0.929 132 K CB -0.343 32.109 32.500 -0.079 0.000 0.713 132 K HN 0.359 nan 8.250 nan 0.000 0.439 133 A N 0.813 123.582 122.820 -0.086 0.000 1.930 133 A HA -0.071 4.250 4.320 0.001 0.000 0.217 133 A C 1.977 179.512 177.584 -0.082 0.000 1.175 133 A CA 1.236 53.239 52.037 -0.058 0.000 0.627 133 A CB -0.238 18.742 19.000 -0.034 0.000 0.815 133 A HN 0.345 nan 8.150 nan 0.000 0.443 134 L N -1.469 119.679 121.223 -0.124 0.000 2.537 134 L HA 0.182 4.523 4.340 0.001 0.000 0.224 134 L C 2.151 178.901 176.870 -0.200 0.000 1.065 134 L CA -0.010 54.751 54.840 -0.131 0.000 0.860 134 L CB -0.194 41.798 42.059 -0.111 0.000 1.086 134 L HN 0.265 nan 8.230 nan 0.000 0.482 135 L N 0.766 121.796 121.223 -0.321 0.000 2.043 135 L HA -0.183 4.158 4.340 0.001 0.000 0.212 135 L C -0.318 176.214 176.870 -0.564 0.000 1.075 135 L CA 1.679 56.149 54.840 -0.616 0.000 0.752 135 L CB -1.487 39.967 42.059 -1.008 0.000 0.891 135 L HN 0.219 nan 8.230 nan 0.000 0.432 136 P HA -0.164 nan 4.420 nan 0.000 0.219 136 P C 1.071 178.370 177.300 -0.001 0.000 1.146 136 P CA 1.373 64.463 63.100 -0.016 0.000 0.808 136 P CB -0.070 31.637 31.700 0.013 0.000 0.779 137 I N -6.789 113.749 120.570 -0.053 0.000 3.816 137 I HA 0.341 4.512 4.170 0.001 0.000 0.334 137 I C 0.128 176.224 176.117 -0.035 0.000 1.551 137 I CA -0.187 61.097 61.300 -0.026 0.000 1.153 137 I CB -0.374 37.612 38.000 -0.024 0.000 1.197 137 I HN -0.262 nan 8.210 nan 0.000 0.439 138 M N 1.308 120.877 119.600 -0.051 0.000 2.436 138 M HA 0.424 4.905 4.480 0.001 0.000 0.331 138 M C -0.426 175.884 176.300 0.016 0.000 1.135 138 M CA -0.522 54.755 55.300 -0.038 0.000 0.987 138 M CB 1.460 34.007 32.600 -0.089 0.000 1.687 138 M HN 0.102 nan 8.290 nan 0.000 0.445 139 N N 2.688 121.397 118.700 0.015 0.000 2.508 139 N HA 0.321 5.062 4.740 0.001 0.000 0.264 139 N C -2.475 173.058 175.510 0.038 0.000 1.216 139 N CA -1.199 51.867 53.050 0.027 0.000 0.943 139 N CB 0.194 38.688 38.487 0.011 0.000 1.113 139 N HN 0.259 nan 8.380 nan 0.000 0.447 140 P HA 0.039 nan 4.420 nan 0.000 0.266 140 P C 0.762 178.070 177.300 0.014 0.000 1.193 140 P CA 0.635 63.756 63.100 0.036 0.000 0.770 140 P CB 0.356 32.068 31.700 0.021 0.000 0.836 141 G N 1.085 109.890 108.800 0.008 0.000 2.184 141 G HA2 -0.181 3.779 3.960 0.001 0.000 0.264 141 G HA3 -0.181 3.779 3.960 0.001 0.000 0.264 141 G C 0.671 175.567 174.900 -0.007 0.000 0.975 141 G CA -0.047 45.046 45.100 -0.011 0.000 0.642 141 G HN 0.900 nan 8.290 nan 0.000 0.536 142 G N -0.727 108.077 108.800 0.006 0.000 2.651 142 G HA2 0.561 4.522 3.960 0.001 0.000 0.260 142 G HA3 0.561 4.522 3.960 0.001 0.000 0.260 142 G C 0.050 174.953 174.900 0.006 0.000 1.216 142 G CA 0.848 45.949 45.100 0.003 0.000 0.913 142 G HN 1.359 nan 8.290 nan 0.000 0.535 143 S N -0.960 114.744 115.700 0.007 0.000 2.668 143 S HA 0.527 4.997 4.470 0.001 0.000 0.277 143 S C -0.731 173.883 174.600 0.023 0.000 1.170 143 S CA -0.721 57.492 58.200 0.021 0.000 0.994 143 S CB 0.564 63.782 63.200 0.030 0.000 1.051 143 S HN 0.458 nan 8.310 nan 0.000 0.484 144 I N 4.159 124.750 120.570 0.034 0.000 2.377 144 I HA 0.611 4.782 4.170 0.001 0.000 0.293 144 I C -0.795 175.413 176.117 0.152 0.000 0.987 144 I CA -0.967 60.364 61.300 0.052 0.000 1.185 144 I CB 1.985 39.963 38.000 -0.036 0.000 1.341 144 I HN 0.296 nan 8.210 nan 0.000 0.455 145 V N 4.438 124.465 119.914 0.189 0.000 2.577 145 V HA 0.714 4.835 4.120 0.001 0.000 0.303 145 V C 0.264 176.526 176.094 0.279 0.000 1.042 145 V CA -0.481 61.932 62.300 0.188 0.000 0.872 145 V CB 1.722 33.613 31.823 0.113 0.000 0.998 145 V HN 0.923 nan 8.190 nan 0.000 0.423 146 G N 3.954 112.860 108.800 0.177 0.000 2.511 146 G HA2 0.710 4.671 3.960 0.001 0.000 0.318 146 G HA3 0.710 4.671 3.960 0.001 0.000 0.318 146 G C -0.840 174.068 174.900 0.013 0.000 1.210 146 G CA -0.878 44.284 45.100 0.103 0.000 0.969 146 G HN 0.388 nan 8.290 nan 0.000 0.484 147 M N 1.515 121.172 119.600 0.096 0.000 2.209 147 M HA 0.396 4.876 4.480 0.001 0.000 0.355 147 M C -1.032 175.286 176.300 0.030 0.000 1.171 147 M CA -0.871 54.470 55.300 0.068 0.000 1.069 147 M CB 1.251 33.921 32.600 0.117 0.000 1.622 147 M HN 0.541 nan 8.290 nan 0.000 0.459 148 D N 1.871 122.270 120.400 -0.001 0.000 2.527 148 D HA 0.572 5.212 4.640 0.001 0.000 0.233 148 D C -1.966 174.390 176.300 0.093 0.000 1.063 148 D CA -0.307 53.685 54.000 -0.013 0.000 0.880 148 D CB 1.808 42.526 40.800 -0.136 0.000 1.457 148 D HN 0.361 nan 8.370 nan 0.000 0.475 149 F N 2.137 122.037 119.950 -0.083 0.000 2.499 149 F HA 0.252 4.780 4.527 0.001 0.000 0.333 149 F C -0.458 175.298 175.800 -0.074 0.000 1.138 149 F CA -1.135 56.803 58.000 -0.102 0.000 0.945 149 F CB 1.178 40.088 39.000 -0.150 0.000 1.181 149 F HN 0.173 nan 8.300 nan 0.000 0.435 150 D N 8.316 128.444 120.400 -0.454 0.000 2.660 150 D HA -0.023 4.617 4.640 0.001 0.000 0.253 150 D C -1.928 174.193 176.300 -0.297 0.000 1.256 150 D CA -0.652 53.183 54.000 -0.275 0.000 0.914 150 D CB 0.830 41.532 40.800 -0.165 0.000 1.137 150 D HN 0.296 nan 8.370 nan 0.000 0.542 151 P HA 0.054 nan 4.420 nan 0.000 0.269 151 P C 0.625 177.882 177.300 -0.071 0.000 1.478 151 P CA -0.090 62.956 63.100 -0.090 0.000 1.045 151 P CB 0.067 31.756 31.700 -0.019 0.000 1.512 152 S N -0.660 114.993 115.700 -0.077 0.000 2.453 152 S HA 0.039 4.509 4.470 0.001 0.000 0.231 152 S C 0.992 175.550 174.600 -0.070 0.000 1.005 152 S CA 0.117 58.284 58.200 -0.055 0.000 0.949 152 S CB -0.390 62.783 63.200 -0.044 0.000 0.774 152 S HN 0.122 nan 8.310 nan 0.000 0.510 153 R N 0.413 120.857 120.500 -0.092 0.000 2.750 153 R HA 0.741 5.082 4.340 0.001 0.000 0.281 153 R C -0.490 175.756 176.300 -0.090 0.000 0.972 153 R CA -0.393 55.652 56.100 -0.091 0.000 0.912 153 R CB 1.795 32.035 30.300 -0.101 0.000 1.187 153 R HN 0.257 nan 8.270 nan 0.000 0.464 154 A N 3.327 126.091 122.820 -0.094 0.000 2.346 154 A HA 0.589 4.910 4.320 0.001 0.000 0.252 154 A C 0.103 177.652 177.584 -0.058 0.000 1.089 154 A CA -0.198 51.778 52.037 -0.103 0.000 0.797 154 A CB 0.391 19.289 19.000 -0.169 0.000 1.047 154 A HN 0.806 nan 8.150 nan 0.000 0.494 155 M N -0.040 119.550 119.600 -0.017 0.000 2.644 155 M HA 0.605 5.085 4.480 0.001 0.000 0.273 155 M C -3.022 173.335 176.300 0.095 0.000 1.253 155 M CA -1.886 53.457 55.300 0.072 0.000 0.852 155 M CB 1.744 34.443 32.600 0.165 0.000 1.708 155 M HN 0.362 nan 8.290 nan 0.000 0.471 156 P HA 0.317 nan 4.420 nan 0.000 0.269 156 P C 0.422 177.789 177.300 0.113 0.000 1.209 156 P CA 0.986 64.130 63.100 0.073 0.000 0.776 156 P CB 1.166 32.901 31.700 0.057 0.000 0.876 157 A N 1.720 124.562 122.820 0.036 0.000 2.624 157 A HA -0.337 3.984 4.320 0.001 0.000 0.235 157 A C 1.573 179.138 177.584 -0.032 0.000 0.588 157 A CA 1.687 53.700 52.037 -0.040 0.000 1.172 157 A CB -3.038 15.868 19.000 -0.156 0.000 1.370 157 A HN 0.524 nan 8.150 nan 0.000 0.695 158 Y N 0.304 120.636 120.300 0.054 0.000 2.439 158 Y HA -0.030 4.521 4.550 0.002 0.000 0.292 158 Y C 1.789 177.744 175.900 0.092 0.000 1.130 158 Y CA 1.143 59.287 58.100 0.074 0.000 1.254 158 Y CB -0.147 38.391 38.460 0.130 0.000 1.000 158 Y HN 0.676 nan 8.280 nan 0.000 0.554 159 N N -1.309 117.514 118.700 0.206 0.000 1.211 159 N HA -0.356 4.384 4.740 0.001 0.000 0.135 159 N C 0.744 176.353 175.510 0.165 0.000 0.603 159 N CA 2.126 55.272 53.050 0.159 0.000 0.964 159 N CB -1.546 37.096 38.487 0.258 0.000 1.307 159 N HN 0.458 nan 8.380 nan 0.000 0.501 160 W N 0.240 121.717 121.300 0.295 0.000 2.595 160 W HA 0.142 4.803 4.660 0.002 0.000 0.257 160 W C 2.491 179.103 176.519 0.155 0.000 1.267 160 W CA 0.587 58.056 57.345 0.208 0.000 1.300 160 W CB -0.271 29.217 29.460 0.047 0.000 1.120 160 W HN 0.402 nan 8.180 nan 0.000 0.618 161 M N 0.221 120.020 119.600 0.331 0.000 2.175 161 M HA -0.130 4.351 4.480 0.001 0.000 0.264 161 M C 1.920 178.367 176.300 0.245 0.000 1.063 161 M CA 2.016 57.469 55.300 0.255 0.000 1.119 161 M CB -1.064 31.672 32.600 0.226 0.000 1.377 161 M HN -0.224 nan 8.290 nan 0.000 0.415 162 T N 0.040 114.740 114.554 0.243 0.000 2.684 162 T HA -0.135 4.216 4.350 0.001 0.000 0.267 162 T C 1.854 176.636 174.700 0.137 0.000 1.036 162 T CA 1.888 64.085 62.100 0.162 0.000 1.148 162 T CB -0.617 68.317 68.868 0.110 0.000 0.863 162 T HN 0.265 nan 8.240 nan 0.000 0.436 163 V N 1.867 121.883 119.914 0.169 0.000 2.287 163 V HA -0.234 3.886 4.120 0.001 0.000 0.248 163 V C 2.911 179.141 176.094 0.227 0.000 1.053 163 V CA 1.832 64.257 62.300 0.209 0.000 1.027 163 V CB -1.332 30.689 31.823 0.330 0.000 0.646 163 V HN 0.555 nan 8.190 nan 0.000 0.447 164 A N -0.403 122.569 122.820 0.254 0.000 1.917 164 A HA -0.240 4.080 4.320 0.001 0.000 0.219 164 A C 2.266 179.941 177.584 0.150 0.000 1.182 164 A CA 1.883 54.044 52.037 0.206 0.000 0.633 164 A CB -0.443 18.678 19.000 0.202 0.000 0.819 164 A HN 0.429 nan 8.150 nan 0.000 0.448 165 K N 0.213 120.694 120.400 0.135 0.000 2.097 165 K HA -0.029 4.292 4.320 0.001 0.000 0.205 165 K C 2.289 178.921 176.600 0.054 0.000 1.050 165 K CA 1.415 57.753 56.287 0.085 0.000 0.938 165 K CB -0.789 31.766 32.500 0.092 0.000 0.718 165 K HN 0.460 nan 8.250 nan 0.000 0.442 166 S N 1.179 116.922 115.700 0.072 0.000 2.368 166 S HA -0.142 4.328 4.470 0.001 0.000 0.225 166 S C 2.091 176.737 174.600 0.076 0.000 1.030 166 S CA 1.307 59.543 58.200 0.060 0.000 0.999 166 S CB -0.224 63.018 63.200 0.070 0.000 0.844 166 S HN 0.454 nan 8.310 nan 0.000 0.459 167 A N 1.524 124.408 122.820 0.106 0.000 1.902 167 A HA 0.003 4.323 4.320 0.001 0.000 0.217 167 A C 2.086 179.723 177.584 0.089 0.000 1.181 167 A CA 1.094 53.201 52.037 0.117 0.000 0.623 167 A CB -0.747 18.343 19.000 0.150 0.000 0.818 167 A HN 0.471 nan 8.150 nan 0.000 0.443 168 L N -0.337 120.919 121.223 0.055 0.000 2.012 168 L HA -0.222 4.118 4.340 0.001 0.000 0.210 168 L C 2.429 179.250 176.870 -0.082 0.000 1.073 168 L CA 2.304 57.128 54.840 -0.027 0.000 0.748 168 L CB -0.573 41.446 42.059 -0.067 0.000 0.891 168 L HN 0.535 nan 8.230 nan 0.000 0.431 169 E N -0.763 119.404 120.200 -0.054 0.000 2.085 169 E HA -0.238 4.113 4.350 0.001 0.000 0.194 169 E C 2.241 178.846 176.600 0.008 0.000 0.994 169 E CA 1.476 57.841 56.400 -0.059 0.000 0.801 169 E CB -0.055 29.623 29.700 -0.037 0.000 0.743 169 E HN 0.411 nan 8.360 nan 0.000 0.453 170 S N 0.031 115.774 115.700 0.071 0.000 2.356 170 S HA -0.132 4.338 4.470 0.001 0.000 0.223 170 S C 2.121 176.883 174.600 0.270 0.000 1.032 170 S CA 0.868 59.168 58.200 0.166 0.000 1.005 170 S CB -0.088 63.224 63.200 0.186 0.000 0.867 170 S HN 0.059 nan 8.310 nan 0.000 0.449 171 V N 2.506 122.537 119.914 0.195 0.000 2.287 171 V HA -0.200 3.920 4.120 0.001 0.000 0.248 171 V C 2.363 178.608 176.094 0.252 0.000 1.053 171 V CA 2.222 64.659 62.300 0.229 0.000 1.027 171 V CB -1.136 30.781 31.823 0.156 0.000 0.646 171 V HN 0.607 nan 8.190 nan 0.000 0.447 172 N N 0.435 119.202 118.700 0.113 0.000 2.094 172 N HA -0.239 4.502 4.740 0.001 0.000 0.191 172 N C 1.919 177.495 175.510 0.111 0.000 1.023 172 N CA 1.841 54.953 53.050 0.102 0.000 0.857 172 N CB -0.235 38.158 38.487 -0.157 0.000 1.013 172 N HN 0.428 nan 8.380 nan 0.000 0.426 173 R N -1.395 119.137 120.500 0.053 0.000 2.096 173 R HA -0.063 4.278 4.340 0.001 0.000 0.235 173 R C 1.791 178.007 176.300 -0.140 0.000 1.127 173 R CA 1.358 57.417 56.100 -0.067 0.000 0.968 173 R CB -0.366 29.840 30.300 -0.158 0.000 0.861 173 R HN 0.313 nan 8.270 nan 0.000 0.440 174 F N -0.253 119.725 119.950 0.048 0.000 2.234 174 F HA -0.111 4.417 4.527 0.001 0.000 0.296 174 F C 2.311 178.139 175.800 0.047 0.000 1.089 174 F CA 0.723 58.750 58.000 0.045 0.000 1.343 174 F CB -0.317 38.708 39.000 0.043 0.000 1.040 174 F HN -0.239 nan 8.300 nan 0.000 0.498 175 V N -0.016 120.038 119.914 0.233 0.000 2.407 175 V HA -0.306 3.815 4.120 0.001 0.000 0.248 175 V C 2.584 178.737 176.094 0.097 0.000 1.055 175 V CA 1.691 64.074 62.300 0.137 0.000 1.049 175 V CB -1.300 30.606 31.823 0.139 0.000 0.662 175 V HN 0.353 nan 8.190 nan 0.000 0.455 176 A N 0.168 123.044 122.820 0.093 0.000 1.908 176 A HA -0.266 4.055 4.320 0.001 0.000 0.218 176 A C 2.367 179.978 177.584 0.045 0.000 1.181 176 A CA 2.044 54.114 52.037 0.056 0.000 0.627 176 A CB -0.495 18.521 19.000 0.027 0.000 0.818 176 A HN 0.541 nan 8.150 nan 0.000 0.445 177 R N -0.487 120.034 120.500 0.035 0.000 2.073 177 R HA -0.120 4.220 4.340 0.001 0.000 0.234 177 R C 2.120 178.468 176.300 0.079 0.000 1.134 177 R CA 1.441 57.564 56.100 0.038 0.000 0.952 177 R CB -0.338 29.983 30.300 0.035 0.000 0.850 177 R HN 0.521 nan 8.270 nan 0.000 0.433 178 E N 0.785 121.051 120.200 0.109 0.000 2.047 178 E HA -0.143 4.207 4.350 0.001 0.000 0.191 178 E C 2.072 178.798 176.600 0.210 0.000 0.987 178 E CA 1.401 57.889 56.400 0.145 0.000 0.799 178 E CB -0.365 29.410 29.700 0.125 0.000 0.752 178 E HN 0.351 nan 8.360 nan 0.000 0.449 179 A N 1.365 124.267 122.820 0.137 0.000 1.972 179 A HA -0.081 4.240 4.320 0.001 0.000 0.219 179 A C 2.494 180.188 177.584 0.183 0.000 1.169 179 A CA 1.859 53.976 52.037 0.134 0.000 0.635 179 A CB -1.105 17.917 19.000 0.036 0.000 0.810 179 A HN 0.336 nan 8.150 nan 0.000 0.446 180 G N 0.103 108.973 108.800 0.116 0.000 2.442 180 G HA2 -0.255 3.706 3.960 0.001 0.000 0.219 180 G HA3 -0.255 3.706 3.960 0.001 0.000 0.219 180 G C 1.566 176.504 174.900 0.064 0.000 1.141 180 G CA 1.101 46.246 45.100 0.075 0.000 0.763 180 G HN 0.635 nan 8.290 nan 0.000 0.554 181 K N -0.652 119.784 120.400 0.061 0.000 2.211 181 K HA -0.104 4.217 4.320 0.001 0.000 0.204 181 K C 1.505 178.000 176.600 -0.174 0.000 1.047 181 K CA 1.056 57.297 56.287 -0.077 0.000 0.935 181 K CB -0.212 32.196 32.500 -0.154 0.000 0.728 181 K HN 0.505 nan 8.250 nan 0.000 0.452 182 Y N -0.277 120.019 120.300 -0.007 0.000 2.485 182 Y HA 0.205 4.756 4.550 0.001 0.000 0.260 182 Y C 1.291 177.184 175.900 -0.011 0.000 1.173 182 Y CA 0.066 58.160 58.100 -0.009 0.000 1.252 182 Y CB 0.786 39.239 38.460 -0.012 0.000 1.123 182 Y HN 0.188 nan 8.280 nan 0.000 0.524 183 G N 0.584 109.446 108.800 0.103 0.000 2.160 183 G HA2 -0.256 3.705 3.960 0.001 0.000 0.251 183 G HA3 -0.256 3.705 3.960 0.001 0.000 0.251 183 G C -0.313 174.625 174.900 0.064 0.000 1.008 183 G CA 0.324 45.460 45.100 0.059 0.000 0.724 183 G HN 0.148 nan 8.290 nan 0.000 0.514 184 V N 0.007 119.975 119.914 0.091 0.000 2.513 184 V HA 0.655 4.775 4.120 0.001 0.000 0.299 184 V C 0.721 176.840 176.094 0.043 0.000 1.035 184 V CA -0.926 61.407 62.300 0.056 0.000 0.889 184 V CB 1.683 33.528 31.823 0.037 0.000 0.988 184 V HN 0.400 nan 8.190 nan 0.000 0.440 185 R N 1.958 122.477 120.500 0.030 0.000 2.500 185 R HA 0.665 5.005 4.340 0.001 0.000 0.277 185 R C -0.245 176.082 176.300 0.046 0.000 1.026 185 R CA -0.108 56.013 56.100 0.035 0.000 1.058 185 R CB 1.513 31.831 30.300 0.029 0.000 1.078 185 R HN 0.717 nan 8.270 nan 0.000 0.509 186 S N 1.425 117.163 115.700 0.064 0.000 2.594 186 S HA 0.566 5.036 4.470 0.001 0.000 0.296 186 S C -1.333 173.329 174.600 0.103 0.000 1.124 186 S CA -0.766 57.505 58.200 0.118 0.000 1.011 186 S CB 0.500 63.789 63.200 0.149 0.000 1.016 186 S HN 0.696 nan 8.310 nan 0.000 0.485 187 N N 2.265 121.029 118.700 0.107 0.000 2.494 187 N HA 0.589 5.330 4.740 0.001 0.000 0.270 187 N C -2.020 173.469 175.510 -0.035 0.000 1.285 187 N CA -0.798 52.263 53.050 0.019 0.000 0.812 187 N CB 1.006 39.501 38.487 0.014 0.000 1.557 187 N HN 0.327 nan 8.380 nan 0.000 0.487 188 L N 1.103 122.251 121.223 -0.124 0.000 2.331 188 L HA 0.578 4.918 4.340 0.001 0.000 0.275 188 L C -0.634 176.139 176.870 -0.161 0.000 1.022 188 L CA -0.955 53.780 54.840 -0.175 0.000 0.812 188 L CB 1.692 43.600 42.059 -0.252 0.000 1.257 188 L HN 0.353 nan 8.230 nan 0.000 0.435 189 V N 2.321 122.165 119.914 -0.116 0.000 2.333 189 V HA 0.583 4.704 4.120 0.001 0.000 0.274 189 V C 0.381 176.390 176.094 -0.142 0.000 1.028 189 V CA -0.887 61.345 62.300 -0.113 0.000 0.851 189 V CB 1.181 32.998 31.823 -0.011 0.000 1.000 189 V HN 0.857 nan 8.190 nan 0.000 0.456 190 A N 4.859 127.503 122.820 -0.293 0.000 2.343 190 A HA 0.769 5.089 4.320 0.001 0.000 0.305 190 A C 0.543 178.085 177.584 -0.069 0.000 1.308 190 A CA -0.046 51.842 52.037 -0.248 0.000 0.949 190 A CB 0.150 18.826 19.000 -0.540 0.000 1.148 190 A HN 1.132 nan 8.150 nan 0.000 0.545 191 A N 2.685 125.531 122.820 0.043 0.000 2.293 191 A HA 0.720 5.041 4.320 0.001 0.000 0.302 191 A C 0.940 178.493 177.584 -0.051 0.000 1.119 191 A CA 0.081 52.164 52.037 0.076 0.000 0.823 191 A CB 0.295 19.394 19.000 0.164 0.000 1.097 191 A HN 1.523 nan 8.150 nan 0.000 0.491 192 G N 0.668 109.128 108.800 -0.566 0.000 2.750 192 G HA2 0.420 4.380 3.960 0.001 0.000 0.250 192 G HA3 0.420 4.380 3.960 0.001 0.000 0.250 192 G C -2.441 172.134 174.900 -0.541 0.000 1.230 192 G CA -0.778 43.455 45.100 -1.445 0.000 0.883 192 G HN 0.579 nan 8.290 nan 0.000 0.573 193 P HA 0.202 nan 4.420 nan 0.000 0.271 193 P C -0.555 176.848 177.300 0.172 0.000 1.220 193 P CA 0.044 63.009 63.100 -0.225 0.000 0.768 193 P CB 1.009 32.560 31.700 -0.249 0.000 0.848 194 I N 4.183 124.791 120.570 0.064 0.000 2.433 194 I HA 0.250 4.420 4.170 0.001 0.000 0.292 194 I C 1.063 177.184 176.117 0.007 0.000 1.001 194 I CA -0.967 60.373 61.300 0.067 0.000 1.119 194 I CB 1.582 39.621 38.000 0.066 0.000 1.289 194 I HN 0.157 nan 8.210 nan 0.000 0.438 195 R N 3.610 124.105 120.500 -0.009 0.000 3.641 195 R HA 0.133 4.474 4.340 0.001 0.000 0.189 195 R C 0.190 176.483 176.300 -0.011 0.000 1.706 195 R CA 0.003 56.094 56.100 -0.015 0.000 1.311 195 R CB -0.730 29.557 30.300 -0.022 0.000 1.330 195 R HN 0.555 nan 8.270 nan 0.000 0.727 196 T N 0.641 115.193 114.554 -0.003 0.000 2.788 196 T HA 0.132 4.483 4.350 0.001 0.000 0.287 196 T C 2.084 176.785 174.700 -0.000 0.000 1.007 196 T CA -0.493 61.614 62.100 0.011 0.000 1.005 196 T CB 0.783 69.660 68.868 0.016 0.000 1.012 196 T HN 0.405 nan 8.240 nan 0.000 0.530 197 L N 1.485 122.711 121.223 0.004 0.000 1.990 197 L HA -0.204 4.137 4.340 0.001 0.000 0.213 197 L C 2.776 179.643 176.870 -0.004 0.000 1.072 197 L CA 2.018 56.857 54.840 -0.001 0.000 0.755 197 L CB -0.731 41.329 42.059 0.003 0.000 0.889 197 L HN 0.849 nan 8.230 nan 0.000 0.432 198 A N -0.822 121.998 122.820 0.001 0.000 1.883 198 A HA -0.305 4.015 4.320 0.001 0.000 0.217 198 A C 2.285 179.847 177.584 -0.036 0.000 1.186 198 A CA 2.103 54.135 52.037 -0.009 0.000 0.624 198 A CB -0.589 18.413 19.000 0.003 0.000 0.822 198 A HN 0.465 nan 8.150 nan 0.000 0.444 199 M N -0.394 119.182 119.600 -0.040 0.000 2.117 199 M HA -0.156 4.324 4.480 0.001 0.000 0.262 199 M C 2.328 178.601 176.300 -0.045 0.000 1.065 199 M CA 1.957 57.221 55.300 -0.060 0.000 1.114 199 M CB -0.213 32.355 32.600 -0.054 0.000 1.361 199 M HN 0.454 nan 8.290 nan 0.000 0.408 200 S N 0.662 116.345 115.700 -0.028 0.000 2.359 200 S HA -0.157 4.314 4.470 0.001 0.000 0.224 200 S C 1.973 176.559 174.600 -0.024 0.000 1.035 200 S CA 1.462 59.649 58.200 -0.021 0.000 1.018 200 S CB -0.530 62.660 63.200 -0.016 0.000 0.876 200 S HN 0.669 nan 8.310 nan 0.000 0.448 201 A N 1.452 124.257 122.820 -0.024 0.000 1.908 201 A HA -0.146 4.174 4.320 0.001 0.000 0.218 201 A C 2.194 179.758 177.584 -0.034 0.000 1.181 201 A CA 1.845 53.868 52.037 -0.023 0.000 0.627 201 A CB -0.779 18.211 19.000 -0.016 0.000 0.818 201 A HN 0.610 nan 8.150 nan 0.000 0.445 202 I N -1.209 119.329 120.570 -0.053 0.000 2.315 202 I HA -0.107 4.064 4.170 0.001 0.000 0.248 202 I C 1.962 178.044 176.117 -0.059 0.000 1.117 202 I CA 1.563 62.821 61.300 -0.071 0.000 1.404 202 I CB -0.446 37.480 38.000 -0.123 0.000 1.071 202 I HN 0.030 nan 8.210 nan 0.000 0.419 203 V N 1.953 121.838 119.914 -0.049 0.000 2.332 203 V HA -0.218 3.903 4.120 0.001 0.000 0.248 203 V C 2.549 178.632 176.094 -0.019 0.000 1.055 203 V CA 2.141 64.424 62.300 -0.028 0.000 1.038 203 V CB -1.754 30.059 31.823 -0.016 0.000 0.651 203 V HN 0.679 nan 8.190 nan 0.000 0.450 204 G N -1.248 107.541 108.800 -0.019 0.000 2.882 204 G HA2 0.299 4.260 3.960 0.001 0.000 0.206 204 G HA3 0.299 4.260 3.960 0.001 0.000 0.206 204 G C 1.177 176.069 174.900 -0.013 0.000 1.155 204 G CA 0.722 45.814 45.100 -0.013 0.000 0.800 204 G HN 1.052 nan 8.290 nan 0.000 0.524 205 G N -1.316 107.472 108.800 -0.019 0.000 2.159 205 G HA2 -0.001 3.960 3.960 0.001 0.000 0.227 205 G HA3 -0.001 3.960 3.960 0.001 0.000 0.227 205 G C 1.280 176.169 174.900 -0.018 0.000 0.986 205 G CA 0.871 45.961 45.100 -0.017 0.000 0.651 205 G HN 1.096 nan 8.290 nan 0.000 0.523 206 A N -0.668 122.139 122.820 -0.021 0.000 1.978 206 A HA 0.295 4.616 4.320 0.001 0.000 0.220 206 A C 1.819 179.391 177.584 -0.020 0.000 1.170 206 A CA 1.964 53.990 52.037 -0.018 0.000 0.636 206 A CB -0.123 18.866 19.000 -0.019 0.000 0.810 206 A HN 0.938 nan 8.150 nan 0.000 0.448 207 L N -0.952 120.252 121.223 -0.031 0.000 2.928 207 L HA 0.457 4.798 4.340 0.001 0.000 0.246 207 L C 0.728 177.585 176.870 -0.022 0.000 1.239 207 L CA 0.767 55.589 54.840 -0.030 0.000 1.035 207 L CB -0.392 41.636 42.059 -0.051 0.000 1.360 207 L HN 0.595 nan 8.230 nan 0.000 0.529 208 G N -0.373 108.417 108.800 -0.016 0.000 2.770 208 G HA2 -0.133 3.828 3.960 0.001 0.000 0.686 208 G HA3 -0.133 3.828 3.960 0.001 0.000 0.686 208 G C 0.370 175.263 174.900 -0.012 0.000 1.180 208 G CA -0.082 45.013 45.100 -0.010 0.000 0.767 208 G HN 0.132 nan 8.290 nan 0.000 0.646 209 E N 0.669 120.865 120.200 -0.006 0.000 2.072 209 E HA -0.064 4.286 4.350 0.001 0.000 0.191 209 E C 2.121 178.719 176.600 -0.005 0.000 0.985 209 E CA 2.526 58.923 56.400 -0.005 0.000 0.801 209 E CB -0.070 29.630 29.700 -0.001 0.000 0.750 209 E HN 0.651 nan 8.360 nan 0.000 0.452 210 E N 0.384 120.582 120.200 -0.003 0.000 2.077 210 E HA -0.060 4.290 4.350 0.001 0.000 0.193 210 E C 1.998 178.594 176.600 -0.007 0.000 0.989 210 E CA 1.388 57.787 56.400 -0.001 0.000 0.800 210 E CB -0.578 29.123 29.700 0.001 0.000 0.746 210 E HN 0.393 nan 8.360 nan 0.000 0.452 211 A N 0.841 123.651 122.820 -0.016 0.000 1.908 211 A HA -0.099 4.222 4.320 0.001 0.000 0.218 211 A C 2.444 180.003 177.584 -0.043 0.000 1.181 211 A CA 1.852 53.868 52.037 -0.035 0.000 0.627 211 A CB -1.302 17.667 19.000 -0.051 0.000 0.818 211 A HN 0.354 nan 8.150 nan 0.000 0.445 212 G N -0.566 108.214 108.800 -0.033 0.000 2.421 212 G HA2 0.010 3.971 3.960 0.001 0.000 0.216 212 G HA3 0.010 3.971 3.960 0.001 0.000 0.216 212 G C 1.777 176.671 174.900 -0.010 0.000 1.171 212 G CA 1.476 46.559 45.100 -0.029 0.000 0.775 212 G HN 0.803 nan 8.290 nan 0.000 0.543 213 A N 0.520 123.340 122.820 -0.001 0.000 1.883 213 A HA -0.116 4.205 4.320 0.001 0.000 0.217 213 A C 2.356 179.954 177.584 0.024 0.000 1.186 213 A CA 2.052 54.096 52.037 0.012 0.000 0.624 213 A CB -0.491 18.515 19.000 0.011 0.000 0.822 213 A HN 0.466 nan 8.150 nan 0.000 0.444 214 Q N -0.767 119.045 119.800 0.020 0.000 2.084 214 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 214 Q C 1.949 177.989 176.000 0.067 0.000 0.978 214 Q CA 1.325 57.153 55.803 0.041 0.000 0.844 214 Q CB -0.270 28.488 28.738 0.032 0.000 0.898 214 Q HN 0.574 nan 8.270 nan 0.000 0.426 215 I N 0.793 121.383 120.570 0.033 0.000 2.394 215 I HA -0.233 3.938 4.170 0.001 0.000 0.251 215 I C 2.285 178.451 176.117 0.081 0.000 1.136 215 I CA 1.418 62.747 61.300 0.048 0.000 1.425 215 I CB -1.043 36.915 38.000 -0.070 0.000 1.079 215 I HN 0.331 nan 8.210 nan 0.000 0.425 216 Q N 0.431 120.264 119.800 0.055 0.000 2.119 216 Q HA -0.145 4.196 4.340 0.001 0.000 0.201 216 Q C 2.443 178.500 176.000 0.094 0.000 0.972 216 Q CA 1.183 57.026 55.803 0.066 0.000 0.847 216 Q CB 0.086 28.850 28.738 0.043 0.000 0.903 216 Q HN 0.445 nan 8.270 nan 0.000 0.433 217 L N 0.416 121.693 121.223 0.090 0.000 2.046 217 L HA -0.199 4.141 4.340 0.001 0.000 0.208 217 L C 2.420 179.377 176.870 0.146 0.000 1.077 217 L CA 0.443 55.343 54.840 0.099 0.000 0.747 217 L CB -0.530 41.575 42.059 0.077 0.000 0.896 217 L HN 0.392 nan 8.230 nan 0.000 0.432 218 L N 1.010 122.342 121.223 0.182 0.000 1.990 218 L HA -0.246 4.094 4.340 0.001 0.000 0.213 218 L C 2.520 179.595 176.870 0.342 0.000 1.072 218 L CA 2.504 57.512 54.840 0.281 0.000 0.755 218 L CB -1.061 41.205 42.059 0.346 0.000 0.889 218 L HN 0.520 nan 8.230 nan 0.000 0.432 219 E N -0.791 119.569 120.200 0.267 0.000 2.150 219 E HA -0.236 4.115 4.350 0.001 0.000 0.193 219 E C 1.791 178.570 176.600 0.299 0.000 0.985 219 E CA 1.248 57.816 56.400 0.279 0.000 0.814 219 E CB -0.402 29.410 29.700 0.187 0.000 0.752 219 E HN 0.619 nan 8.360 nan 0.000 0.466 220 E N 1.044 121.373 120.200 0.215 0.000 2.051 220 E HA -0.108 4.242 4.350 0.001 0.000 0.192 220 E C 2.265 178.982 176.600 0.195 0.000 0.991 220 E CA 1.101 57.609 56.400 0.180 0.000 0.799 220 E CB -0.276 29.496 29.700 0.120 0.000 0.748 220 E HN 0.462 nan 8.360 nan 0.000 0.449 221 G N 0.771 109.684 108.800 0.187 0.000 2.422 221 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 221 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 221 G C 1.134 176.131 174.900 0.161 0.000 1.140 221 G CA 0.240 45.421 45.100 0.135 0.000 0.775 221 G HN 0.264 nan 8.290 nan 0.000 0.545 222 W N 1.540 122.883 121.300 0.071 0.000 2.333 222 W HA -0.122 4.539 4.660 0.001 0.000 0.316 222 W C 2.050 178.638 176.519 0.114 0.000 1.215 222 W CA 1.919 59.292 57.345 0.046 0.000 1.278 222 W CB -0.452 29.024 29.460 0.028 0.000 1.154 222 W HN 0.357 nan 8.180 nan 0.000 0.486 223 D N -0.280 120.424 120.400 0.508 0.000 2.144 223 D HA -0.223 4.417 4.640 0.001 0.000 0.199 223 D C 2.122 178.554 176.300 0.220 0.000 0.984 223 D CA 1.845 56.086 54.000 0.401 0.000 0.834 223 D CB -0.286 40.708 40.800 0.324 0.000 0.955 223 D HN 0.227 nan 8.370 nan 0.000 0.465 224 Q N -0.442 119.451 119.800 0.156 0.000 2.050 224 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 224 Q C 2.463 178.486 176.000 0.039 0.000 0.980 224 Q CA 1.145 56.997 55.803 0.082 0.000 0.840 224 Q CB -0.013 28.762 28.738 0.061 0.000 0.898 224 Q HN 0.240 nan 8.270 nan 0.000 0.424 225 R N 0.353 120.851 120.500 -0.004 0.000 2.092 225 R HA 0.053 4.394 4.340 0.001 0.000 0.231 225 R C 0.570 176.826 176.300 -0.073 0.000 1.119 225 R CA 0.515 56.563 56.100 -0.087 0.000 0.970 225 R CB -0.226 29.945 30.300 -0.215 0.000 0.864 225 R HN 0.103 nan 8.270 nan 0.000 0.440 226 A N 2.380 125.192 122.820 -0.013 0.000 2.526 226 A HA 0.079 4.399 4.320 0.001 0.000 0.267 226 A C -1.733 175.890 177.584 0.065 0.000 1.095 226 A CA -0.900 51.172 52.037 0.057 0.000 0.775 226 A CB 0.130 19.285 19.000 0.258 0.000 1.036 226 A HN 0.050 nan 8.150 nan 0.000 0.510 227 P HA -0.163 nan 4.420 nan 0.000 0.219 227 P C 0.891 178.224 177.300 0.056 0.000 1.146 227 P CA 1.313 64.428 63.100 0.024 0.000 0.808 227 P CB -0.015 31.685 31.700 -0.000 0.000 0.779 228 I N -6.401 114.225 120.570 0.093 0.000 3.974 228 I HA 0.496 4.666 4.170 0.001 0.000 0.334 228 I C 0.654 176.853 176.117 0.136 0.000 1.437 228 I CA -0.338 61.023 61.300 0.102 0.000 1.113 228 I CB -0.321 37.742 38.000 0.105 0.000 1.063 228 I HN -0.080 nan 8.210 nan 0.000 0.400 229 G N 1.376 110.278 108.800 0.170 0.000 2.781 229 G HA2 -0.259 3.702 3.960 0.001 0.000 0.683 229 G HA3 -0.259 3.702 3.960 0.001 0.000 0.683 229 G C -1.333 173.792 174.900 0.376 0.000 1.390 229 G CA -0.182 45.047 45.100 0.215 0.000 0.850 229 G HN 0.528 nan 8.290 nan 0.000 0.557 230 W N 1.951 123.341 121.300 0.149 0.000 2.968 230 W HA 0.540 5.201 4.660 0.000 0.000 0.337 230 W C -1.096 175.480 176.519 0.094 0.000 1.060 230 W CA -0.884 56.562 57.345 0.168 0.000 1.240 230 W CB 1.953 31.613 29.460 0.333 0.000 1.370 230 W HN 0.655 nan 8.180 nan 0.000 0.459 231 N N 6.188 124.452 118.700 -0.727 0.000 2.609 231 N HA 0.119 4.860 4.740 0.001 0.000 0.234 231 N C 1.100 176.109 175.510 -0.834 0.000 1.001 231 N CA -0.295 52.414 53.050 -0.569 0.000 0.926 231 N CB 0.827 39.089 38.487 -0.376 0.000 1.130 231 N HN 0.582 nan 8.380 nan 0.000 0.510 232 M N 1.387 120.673 119.600 -0.523 0.000 2.549 232 M HA 0.036 4.516 4.480 0.001 0.000 0.260 232 M C 0.388 176.568 176.300 -0.200 0.000 1.076 232 M CA 1.269 56.408 55.300 -0.267 0.000 1.090 232 M CB -0.060 32.554 32.600 0.023 0.000 1.418 232 M HN 0.121 nan 8.290 nan 0.000 0.486 233 K N 0.508 120.781 120.400 -0.213 0.000 2.404 233 K HA 0.083 4.403 4.320 0.001 0.000 0.194 233 K C -0.386 176.092 176.600 -0.203 0.000 1.023 233 K CA 0.088 56.282 56.287 -0.156 0.000 1.094 233 K CB 0.201 32.635 32.500 -0.109 0.000 0.841 233 K HN 0.250 nan 8.250 nan 0.000 0.523 234 D N 0.114 120.337 120.400 -0.294 0.000 2.454 234 D HA 0.235 4.876 4.640 0.001 0.000 0.247 234 D C 0.105 176.202 176.300 -0.338 0.000 1.129 234 D CA -0.408 53.411 54.000 -0.300 0.000 0.877 234 D CB 1.401 42.035 40.800 -0.277 0.000 1.082 234 D HN 0.048 nan 8.370 nan 0.000 0.537 235 A N 2.699 125.299 122.820 -0.366 0.000 2.208 235 A HA 0.014 4.334 4.320 0.001 0.000 0.209 235 A C 1.884 179.368 177.584 -0.167 0.000 1.161 235 A CA 0.712 52.586 52.037 -0.273 0.000 0.782 235 A CB -0.211 18.592 19.000 -0.329 0.000 0.816 235 A HN 0.560 nan 8.150 nan 0.000 0.477 236 T N 1.404 115.851 114.554 -0.178 0.000 2.684 236 T HA -0.095 4.256 4.350 0.001 0.000 0.267 236 T C -0.262 174.435 174.700 -0.006 0.000 1.036 236 T CA 1.961 64.030 62.100 -0.051 0.000 1.148 236 T CB -1.055 67.792 68.868 -0.036 0.000 0.863 236 T HN 0.406 nan 8.240 nan 0.000 0.436 237 P HA -0.048 nan 4.420 nan 0.000 0.218 237 P C 1.790 179.154 177.300 0.106 0.000 1.148 237 P CA 0.536 63.660 63.100 0.040 0.000 0.822 237 P CB -0.231 31.483 31.700 0.025 0.000 0.784 238 V N -1.002 118.983 119.914 0.118 0.000 2.488 238 V HA -0.059 4.061 4.120 0.001 0.000 0.246 238 V C 2.070 178.234 176.094 0.116 0.000 1.046 238 V CA 1.930 64.323 62.300 0.155 0.000 1.053 238 V CB -1.406 30.544 31.823 0.212 0.000 0.679 238 V HN 0.052 nan 8.190 nan 0.000 0.458 239 A N 0.339 123.220 122.820 0.101 0.000 1.902 239 A HA -0.203 4.118 4.320 0.001 0.000 0.217 239 A C 2.269 179.904 177.584 0.084 0.000 1.181 239 A CA 2.162 54.262 52.037 0.104 0.000 0.623 239 A CB -0.612 18.464 19.000 0.127 0.000 0.818 239 A HN 0.640 nan 8.150 nan 0.000 0.443 240 K N -0.967 119.479 120.400 0.075 0.000 2.097 240 K HA -0.092 4.228 4.320 0.001 0.000 0.206 240 K C 2.078 178.723 176.600 0.075 0.000 1.049 240 K CA 1.724 58.050 56.287 0.066 0.000 0.933 240 K CB -0.349 32.184 32.500 0.055 0.000 0.717 240 K HN 0.483 nan 8.250 nan 0.000 0.442 241 T N 1.009 115.615 114.554 0.087 0.000 2.777 241 T HA -0.093 4.258 4.350 0.001 0.000 0.266 241 T C 2.027 176.775 174.700 0.081 0.000 1.040 241 T CA 1.042 63.196 62.100 0.089 0.000 1.141 241 T CB -0.166 68.764 68.868 0.103 0.000 0.868 241 T HN -0.067 nan 8.240 nan 0.000 0.444 242 V N 1.185 121.148 119.914 0.081 0.000 2.282 242 V HA -0.251 3.870 4.120 0.001 0.000 0.249 242 V C 2.852 178.991 176.094 0.075 0.000 1.057 242 V CA 1.570 63.915 62.300 0.076 0.000 1.032 242 V CB -0.882 30.989 31.823 0.081 0.000 0.645 242 V HN 0.606 nan 8.190 nan 0.000 0.447 243 C N 0.132 119.477 119.300 0.074 0.000 2.413 243 C HA -0.124 4.336 4.460 0.001 0.000 0.277 243 C C 3.085 178.131 174.990 0.093 0.000 1.265 243 C CA 0.692 59.755 59.018 0.075 0.000 1.752 243 C CB -1.481 26.299 27.740 0.066 0.000 1.998 243 C HN 0.654 nan 8.230 nan 0.000 0.489 244 A N 0.225 123.103 122.820 0.096 0.000 1.908 244 A HA -0.154 4.166 4.320 0.001 0.000 0.218 244 A C 2.106 179.765 177.584 0.126 0.000 1.181 244 A CA 1.613 53.722 52.037 0.121 0.000 0.627 244 A CB -0.589 18.474 19.000 0.106 0.000 0.818 244 A HN 0.629 nan 8.150 nan 0.000 0.445 245 L N -0.891 120.389 121.223 0.095 0.000 2.156 245 L HA -0.070 4.271 4.340 0.001 0.000 0.208 245 L C 2.308 179.221 176.870 0.072 0.000 1.095 245 L CA 0.595 55.483 54.840 0.079 0.000 0.770 245 L CB -0.319 41.778 42.059 0.063 0.000 0.914 245 L HN 0.358 nan 8.230 nan 0.000 0.439 246 L N -0.733 120.534 121.223 0.074 0.000 2.275 246 L HA -0.072 4.269 4.340 0.001 0.000 0.215 246 L C 1.757 178.664 176.870 0.062 0.000 1.119 246 L CA 0.136 55.013 54.840 0.061 0.000 0.790 246 L CB -0.418 41.675 42.059 0.057 0.000 0.919 246 L HN 0.317 nan 8.230 nan 0.000 0.443 247 S N -1.275 114.482 115.700 0.095 0.000 2.661 247 S HA 0.057 4.527 4.470 0.001 0.000 0.265 247 S C 0.639 175.257 174.600 0.030 0.000 1.225 247 S CA -0.611 57.660 58.200 0.117 0.000 0.986 247 S CB 0.786 64.152 63.200 0.276 0.000 1.008 247 S HN 0.099 nan 8.310 nan 0.000 0.565 248 D N -0.514 119.825 120.400 -0.102 0.000 2.328 248 D HA 0.107 4.747 4.640 0.001 0.000 0.226 248 D C 0.201 176.208 176.300 -0.488 0.000 1.066 248 D CA 0.348 54.152 54.000 -0.326 0.000 0.861 248 D CB -0.232 40.268 40.800 -0.500 0.000 0.912 248 D HN 0.675 nan 8.370 nan 0.000 0.521 249 W N -0.115 121.197 121.300 0.021 0.000 3.278 249 W HA 0.161 4.822 4.660 0.001 0.000 0.308 249 W C 0.348 176.881 176.519 0.023 0.000 1.253 249 W CA -0.287 57.071 57.345 0.021 0.000 1.759 249 W CB 0.675 30.149 29.460 0.022 0.000 1.093 249 W HN -0.173 nan 8.180 nan 0.000 0.648 250 L N 2.216 123.522 121.223 0.139 0.000 2.732 250 L HA 0.276 4.616 4.340 0.001 0.000 0.246 250 L C -1.622 175.268 176.870 0.034 0.000 1.407 250 L CA -1.839 53.058 54.840 0.095 0.000 0.861 250 L CB 0.092 42.211 42.059 0.100 0.000 1.161 250 L HN -0.175 nan 8.230 nan 0.000 0.510 251 P HA 0.068 nan 4.420 nan 0.000 0.240 251 P C 0.792 178.085 177.300 -0.012 0.000 1.190 251 P CA 0.422 63.502 63.100 -0.034 0.000 0.781 251 P CB 0.799 32.447 31.700 -0.087 0.000 0.931 252 A N -0.450 122.373 122.820 0.005 0.000 2.535 252 A HA 0.284 4.604 4.320 0.001 0.000 0.273 252 A C 0.679 178.273 177.584 0.017 0.000 1.267 252 A CA 0.048 52.091 52.037 0.009 0.000 0.940 252 A CB -0.449 18.558 19.000 0.011 0.000 1.101 252 A HN 0.191 nan 8.150 nan 0.000 0.521 253 T N 0.652 115.220 114.554 0.022 0.000 2.791 253 T HA 0.617 4.967 4.350 0.001 0.000 0.288 253 T C -0.351 174.362 174.700 0.021 0.000 0.999 253 T CA 0.296 62.411 62.100 0.025 0.000 0.952 253 T CB 0.651 69.540 68.868 0.035 0.000 0.938 253 T HN 0.324 nan 8.240 nan 0.000 0.444 254 T N 1.093 115.656 114.554 0.015 0.000 2.816 254 T HA 0.659 5.010 4.350 0.001 0.000 0.299 254 T C 0.955 175.658 174.700 0.005 0.000 1.230 254 T CA -0.247 61.863 62.100 0.016 0.000 1.007 254 T CB 0.932 69.811 68.868 0.018 0.000 1.289 254 T HN 1.423 nan 8.240 nan 0.000 0.508 255 G N 0.588 109.393 108.800 0.008 0.000 2.233 255 G HA2 -0.190 3.771 3.960 0.001 0.000 0.270 255 G HA3 -0.190 3.771 3.960 0.001 0.000 0.270 255 G C -0.221 174.665 174.900 -0.023 0.000 1.011 255 G CA 0.720 45.814 45.100 -0.009 0.000 0.762 255 G HN 0.945 nan 8.290 nan 0.000 0.511 256 D N -0.841 119.547 120.400 -0.020 0.000 2.467 256 D HA 0.740 5.380 4.640 0.001 0.000 0.245 256 D C 0.222 176.477 176.300 -0.074 0.000 1.038 256 D CA -0.627 53.356 54.000 -0.027 0.000 1.038 256 D CB 1.342 42.141 40.800 -0.001 0.000 1.278 256 D HN 0.122 nan 8.370 nan 0.000 0.564 257 I N 1.684 122.194 120.570 -0.101 0.000 2.466 257 I HA 0.301 4.472 4.170 0.001 0.000 0.289 257 I C -0.439 175.507 176.117 -0.284 0.000 1.026 257 I CA -0.731 60.405 61.300 -0.274 0.000 1.078 257 I CB 2.012 39.752 38.000 -0.434 0.000 1.249 257 I HN 0.128 nan 8.210 nan 0.000 0.429 258 I N 5.837 126.245 120.570 -0.270 0.000 2.359 258 I HA 0.260 4.431 4.170 0.001 0.000 0.294 258 I C -0.818 175.129 176.117 -0.283 0.000 0.987 258 I CA -0.632 60.588 61.300 -0.133 0.000 1.225 258 I CB 1.184 39.174 38.000 -0.015 0.000 1.366 258 I HN 0.435 nan 8.210 nan 0.000 0.466 259 Y N 4.063 124.343 120.300 -0.033 0.000 2.454 259 Y HA 0.445 4.996 4.550 0.001 0.000 0.345 259 Y C 0.717 176.645 175.900 0.048 0.000 0.970 259 Y CA -0.626 57.429 58.100 -0.076 0.000 1.204 259 Y CB 1.282 39.584 38.460 -0.263 0.000 1.122 259 Y HN 0.638 nan 8.280 nan 0.000 0.514 260 A N 3.057 125.961 122.820 0.141 0.000 3.095 260 A HA 0.306 4.626 4.320 0.001 0.000 0.301 260 A C 0.117 177.827 177.584 0.210 0.000 1.432 260 A CA -0.400 51.772 52.037 0.224 0.000 1.140 260 A CB -0.533 18.598 19.000 0.217 0.000 1.174 260 A HN 0.751 nan 8.150 nan 0.000 0.546 261 D N 0.020 120.524 120.400 0.174 0.000 2.594 261 D HA 0.205 4.845 4.640 0.001 0.000 0.256 261 D C 0.858 177.258 176.300 0.167 0.000 1.393 261 D CA 0.461 54.394 54.000 -0.111 0.000 0.797 261 D CB -0.477 40.467 40.800 0.240 0.000 1.110 261 D HN 0.973 nan 8.370 nan 0.000 0.495 262 G N 0.353 109.408 108.800 0.425 0.000 2.155 262 G HA2 -0.125 3.835 3.960 0.001 0.000 0.257 262 G HA3 -0.125 3.835 3.960 0.001 0.000 0.257 262 G C 1.270 176.300 174.900 0.218 0.000 0.983 262 G CA 0.629 45.993 45.100 0.441 0.000 0.676 262 G HN 1.437 nan 8.290 nan 0.000 0.528 263 G N -1.076 107.821 108.800 0.161 0.000 2.162 263 G HA2 0.066 4.027 3.960 0.001 0.000 0.260 263 G HA3 0.066 4.027 3.960 0.001 0.000 0.260 263 G C 1.723 176.553 174.900 -0.115 0.000 0.976 263 G CA 1.351 46.468 45.100 0.029 0.000 0.655 263 G HN 2.110 nan 8.290 nan 0.000 0.533 264 A N 0.667 123.390 122.820 -0.161 0.000 1.948 264 A HA -0.134 4.186 4.320 0.001 0.000 0.220 264 A C 1.989 179.267 177.584 -0.510 0.000 1.177 264 A CA 2.330 54.078 52.037 -0.482 0.000 0.636 264 A CB -0.740 17.551 19.000 -1.182 0.000 0.815 264 A HN 1.420 nan 8.150 nan 0.000 0.449 265 H N -0.308 118.458 119.070 -0.506 0.000 2.546 265 H HA -0.016 4.541 4.556 0.001 0.000 0.277 265 H C 1.355 176.453 175.328 -0.383 0.000 1.004 265 H CA 1.675 57.430 56.048 -0.489 0.000 1.231 265 H CB -0.857 28.602 29.762 -0.504 0.000 1.382 265 H HN 0.498 nan 8.280 nan 0.000 0.580 266 T N -1.838 112.252 114.554 -0.774 0.000 3.086 266 T HA 0.149 4.500 4.350 0.001 0.000 0.250 266 T C 0.378 174.864 174.700 -0.357 0.000 1.074 266 T CA -0.402 61.318 62.100 -0.634 0.000 0.988 266 T CB 0.315 68.853 68.868 -0.550 0.000 0.988 266 T HN 0.142 nan 8.240 nan 0.000 0.530 267 Q N 0.424 120.034 119.800 -0.317 0.000 2.356 267 Q HA 0.479 4.820 4.340 0.001 0.000 0.270 267 Q C 0.150 176.024 176.000 -0.210 0.000 1.058 267 Q CA -0.632 55.037 55.803 -0.224 0.000 0.802 267 Q CB 2.576 31.199 28.738 -0.190 0.000 1.303 267 Q HN 0.178 nan 8.270 nan 0.000 0.444 268 L N 1.938 123.065 121.223 -0.160 0.000 2.102 268 L HA 0.255 4.596 4.340 0.001 0.000 0.202 268 L C -0.033 176.764 176.870 -0.123 0.000 1.076 268 L CA 1.510 56.265 54.840 -0.142 0.000 0.761 268 L CB 0.318 42.310 42.059 -0.112 0.000 0.921 268 L HN 0.603 nan 8.230 nan 0.000 0.444 269 L N 0.000 121.163 121.223 -0.101 0.000 2.949 269 L HA 0.000 4.341 4.340 0.001 0.000 0.249 269 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 269 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502