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 1eny_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGLLDGKRIL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.031 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.014 19.000 0.024 0.000 0.831 3 G N -1.256 107.564 108.800 0.033 0.000 2.491 3 G HA2 0.327 4.287 3.960 0.000 0.000 0.508 3 G HA3 0.327 4.287 3.960 0.000 0.000 0.508 3 G C 0.128 175.063 174.900 0.058 0.000 1.143 3 G CA 0.279 45.401 45.100 0.036 0.000 1.277 3 G HN 1.791 nan 8.290 nan 0.000 0.599 4 L N 1.358 122.617 121.223 0.060 0.000 2.129 4 L HA 0.097 4.437 4.340 0.000 0.000 0.212 4 L C 1.774 178.713 176.870 0.115 0.000 1.087 4 L CA 1.855 56.755 54.840 0.100 0.000 0.757 4 L CB -0.012 42.092 42.059 0.075 0.000 0.896 4 L HN 0.512 nan 8.230 nan 0.000 0.434 5 L N -0.498 120.769 121.223 0.074 0.000 3.110 5 L HA 0.294 4.634 4.340 0.000 0.000 0.266 5 L C -0.159 176.737 176.870 0.043 0.000 1.257 5 L CA -0.361 54.515 54.840 0.060 0.000 1.038 5 L CB -0.805 41.281 42.059 0.045 0.000 1.395 5 L HN 0.047 nan 8.230 nan 0.000 0.566 6 D N 1.234 121.663 120.400 0.047 0.000 2.520 6 D HA 0.231 4.871 4.640 0.000 0.000 0.243 6 D C 1.416 177.732 176.300 0.026 0.000 1.160 6 D CA 1.405 55.426 54.000 0.035 0.000 0.877 6 D CB 0.626 41.450 40.800 0.040 0.000 1.150 6 D HN 0.480 nan 8.370 nan 0.000 0.494 7 G N 3.088 111.898 108.800 0.017 0.000 2.249 7 G HA2 -0.289 3.671 3.960 0.000 0.000 0.273 7 G HA3 -0.289 3.671 3.960 0.000 0.000 0.273 7 G C 0.302 175.207 174.900 0.010 0.000 1.036 7 G CA 0.353 45.460 45.100 0.011 0.000 0.824 7 G HN 0.509 nan 8.290 nan 0.000 0.504 8 K N -0.797 119.610 120.400 0.011 0.000 2.139 8 K HA 0.630 4.950 4.320 0.000 0.000 0.243 8 K C 0.213 176.816 176.600 0.004 0.000 0.983 8 K CA -0.926 55.366 56.287 0.009 0.000 0.890 8 K CB 1.641 34.150 32.500 0.016 0.000 1.090 8 K HN 0.146 nan 8.250 nan 0.000 0.445 9 R N 1.676 122.176 120.500 0.001 0.000 2.371 9 R HA 0.416 4.756 4.340 0.000 0.000 0.312 9 R C -0.770 175.527 176.300 -0.005 0.000 0.980 9 R CA -0.295 55.802 56.100 -0.004 0.000 0.867 9 R CB 0.649 30.945 30.300 -0.006 0.000 1.163 9 R HN 0.491 nan 8.270 nan 0.000 0.492 10 I N 4.054 124.621 120.570 -0.006 0.000 2.474 10 I HA 0.314 4.484 4.170 0.000 0.000 0.294 10 I C -0.724 175.387 176.117 -0.010 0.000 1.005 10 I CA -1.196 60.101 61.300 -0.004 0.000 1.113 10 I CB 1.886 39.887 38.000 0.003 0.000 1.289 10 I HN 0.254 nan 8.210 nan 0.000 0.436 11 L N 7.888 129.106 121.223 -0.008 0.000 2.322 11 L HA 0.728 5.068 4.340 0.000 0.000 0.279 11 L C -0.919 175.948 176.870 -0.006 0.000 1.036 11 L CA -0.605 54.228 54.840 -0.012 0.000 0.807 11 L CB 1.595 43.644 42.059 -0.016 0.000 1.226 11 L HN 0.343 nan 8.230 nan 0.000 0.433 12 V N 3.987 123.894 119.914 -0.012 0.000 2.577 12 V HA 0.685 4.805 4.120 0.000 0.000 0.303 12 V C 0.032 176.120 176.094 -0.009 0.000 1.042 12 V CA -0.292 62.004 62.300 -0.007 0.000 0.872 12 V CB 1.506 33.318 31.823 -0.018 0.000 0.998 12 V HN 1.030 nan 8.190 nan 0.000 0.423 13 S N 2.092 117.789 115.700 -0.006 0.000 2.689 13 S HA 0.887 5.357 4.470 0.000 0.000 0.306 13 S C 0.649 175.243 174.600 -0.011 0.000 1.104 13 S CA -0.052 58.135 58.200 -0.023 0.000 0.973 13 S CB 1.875 65.035 63.200 -0.066 0.000 1.121 13 S HN 2.393 nan 8.310 nan 0.000 0.523 14 G N 0.208 109.005 108.800 -0.004 0.000 2.142 14 G HA2 -0.169 3.791 3.960 0.000 0.000 0.225 14 G HA3 -0.169 3.791 3.960 0.000 0.000 0.225 14 G C -0.229 174.712 174.900 0.067 0.000 1.015 14 G CA -0.079 45.033 45.100 0.020 0.000 0.716 14 G HN 0.816 nan 8.290 nan 0.000 0.508 15 I N 0.133 120.748 120.570 0.076 0.000 2.371 15 I HA 0.418 4.588 4.170 0.000 0.000 0.290 15 I C 1.274 177.459 176.117 0.113 0.000 1.028 15 I CA -0.686 60.686 61.300 0.119 0.000 1.345 15 I CB 1.130 39.199 38.000 0.114 0.000 1.407 15 I HN 0.128 nan 8.210 nan 0.000 0.501 16 I N 4.631 125.269 120.570 0.114 0.000 3.674 16 I HA 0.110 4.280 4.170 0.000 0.000 0.248 16 I C 1.076 177.225 176.117 0.054 0.000 1.134 16 I CA 0.995 62.343 61.300 0.081 0.000 1.519 16 I CB 0.500 38.550 38.000 0.084 0.000 1.598 16 I HN 0.654 nan 8.210 nan 0.000 0.442 17 T N -1.242 113.330 114.554 0.031 0.000 2.876 17 T HA 0.262 4.612 4.350 0.000 0.000 0.277 17 T C 0.414 175.022 174.700 -0.152 0.000 0.997 17 T CA 0.117 62.190 62.100 -0.044 0.000 0.966 17 T CB 0.776 69.617 68.868 -0.044 0.000 1.312 17 T HN 0.380 nan 8.240 nan 0.000 0.598 18 D N -0.386 119.809 120.400 -0.342 0.000 2.325 18 D HA 0.044 4.684 4.640 0.000 0.000 0.225 18 D C 1.227 177.248 176.300 -0.464 0.000 1.096 18 D CA 0.106 53.604 54.000 -0.836 0.000 0.844 18 D CB -0.255 40.019 40.800 -0.877 0.000 0.925 18 D HN 0.511 nan 8.370 nan 0.000 0.513 19 S N -1.412 114.208 115.700 -0.133 0.000 2.603 19 S HA 0.168 4.638 4.470 0.000 0.000 0.232 19 S C 0.717 175.400 174.600 0.138 0.000 1.016 19 S CA -0.574 57.660 58.200 0.055 0.000 0.976 19 S CB 0.231 63.437 63.200 0.009 0.000 0.921 19 S HN -0.007 nan 8.310 nan 0.000 0.516 20 S N 1.687 117.469 115.700 0.138 0.000 2.568 20 S HA 0.325 4.795 4.470 0.000 0.000 0.282 20 S C 1.275 176.044 174.600 0.282 0.000 1.338 20 S CA -0.397 57.908 58.200 0.175 0.000 1.045 20 S CB 0.334 63.637 63.200 0.172 0.000 0.873 20 S HN 0.373 nan 8.310 nan 0.000 0.516 21 I N 2.039 122.733 120.570 0.206 0.000 2.315 21 I HA -0.189 3.981 4.170 0.000 0.000 0.248 21 I C 2.444 178.694 176.117 0.222 0.000 1.117 21 I CA 1.139 62.568 61.300 0.214 0.000 1.404 21 I CB -0.414 37.664 38.000 0.130 0.000 1.071 21 I HN 0.793 nan 8.210 nan 0.000 0.419 22 A N 0.520 123.441 122.820 0.168 0.000 1.940 22 A HA -0.275 4.045 4.320 0.000 0.000 0.219 22 A C 2.201 179.838 177.584 0.087 0.000 1.176 22 A CA 1.417 53.521 52.037 0.112 0.000 0.631 22 A CB -0.971 18.077 19.000 0.081 0.000 0.814 22 A HN 0.449 nan 8.150 nan 0.000 0.446 23 F N 0.464 120.425 119.950 0.019 0.000 2.095 23 F HA -0.247 4.280 4.527 0.000 0.000 0.298 23 F C 2.537 178.233 175.800 -0.173 0.000 1.104 23 F CA 2.326 60.273 58.000 -0.089 0.000 1.232 23 F CB -0.295 38.615 39.000 -0.151 0.000 0.987 23 F HN 0.405 nan 8.300 nan 0.000 0.475 24 H N -0.417 118.795 119.070 0.236 0.000 2.428 24 H HA -0.063 4.493 4.556 -0.000 0.000 0.296 24 H C 2.536 177.877 175.328 0.022 0.000 1.062 24 H CA 1.785 57.915 56.048 0.137 0.000 1.350 24 H CB -0.351 29.497 29.762 0.143 0.000 1.403 24 H HN 0.340 nan 8.280 nan 0.000 0.533 25 I N 0.845 121.484 120.570 0.115 0.000 2.179 25 I HA -0.247 3.923 4.170 0.000 0.000 0.242 25 I C 2.842 178.950 176.117 -0.016 0.000 1.088 25 I CA 0.926 62.261 61.300 0.059 0.000 1.357 25 I CB -0.245 37.791 38.000 0.059 0.000 1.051 25 I HN 0.156 nan 8.210 nan 0.000 0.409 26 A N 0.878 123.645 122.820 -0.089 0.000 1.865 26 A HA -0.297 4.023 4.320 0.000 0.000 0.217 26 A C 2.418 179.890 177.584 -0.187 0.000 1.191 26 A CA 2.213 54.153 52.037 -0.160 0.000 0.623 26 A CB -0.773 18.074 19.000 -0.256 0.000 0.826 26 A HN 0.409 nan 8.150 nan 0.000 0.444 27 R N -0.359 119.982 120.500 -0.265 0.000 2.082 27 R HA -0.128 4.213 4.340 0.000 0.000 0.234 27 R C 1.932 178.190 176.300 -0.071 0.000 1.136 27 R CA 2.191 58.175 56.100 -0.193 0.000 0.935 27 R CB -0.677 29.515 30.300 -0.180 0.000 0.842 27 R HN 0.260 nan 8.270 nan 0.000 0.430 28 V N 1.538 121.441 119.914 -0.018 0.000 2.392 28 V HA -0.267 3.853 4.120 0.000 0.000 0.249 28 V C 2.619 178.712 176.094 -0.001 0.000 1.059 28 V CA 1.922 64.228 62.300 0.010 0.000 1.051 28 V CB -0.992 30.855 31.823 0.040 0.000 0.658 28 V HN 0.614 nan 8.190 nan 0.000 0.455 29 A N -0.589 122.224 122.820 -0.012 0.000 1.865 29 A HA -0.319 4.001 4.320 0.000 0.000 0.217 29 A C 2.207 179.783 177.584 -0.014 0.000 1.191 29 A CA 2.169 54.202 52.037 -0.007 0.000 0.623 29 A CB -0.572 18.419 19.000 -0.015 0.000 0.826 29 A HN 0.620 nan 8.150 nan 0.000 0.444 30 Q N -0.382 119.395 119.800 -0.037 0.000 2.096 30 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 30 Q C 1.856 177.844 176.000 -0.019 0.000 0.982 30 Q CA 1.711 57.492 55.803 -0.035 0.000 0.850 30 Q CB -0.344 28.359 28.738 -0.058 0.000 0.901 30 Q HN 0.837 nan 8.270 nan 0.000 0.422 31 E N 0.460 120.651 120.200 -0.016 0.000 2.333 31 E HA -0.192 4.158 4.350 0.000 0.000 0.198 31 E C 1.303 177.904 176.600 0.003 0.000 1.007 31 E CA 0.577 56.974 56.400 -0.004 0.000 0.845 31 E CB -0.025 29.676 29.700 0.002 0.000 0.766 31 E HN 0.193 nan 8.360 nan 0.000 0.507 32 Q N -0.424 119.380 119.800 0.005 0.000 2.246 32 Q HA 0.137 4.477 4.340 0.000 0.000 0.202 32 Q C 0.790 176.801 176.000 0.019 0.000 0.883 32 Q CA 0.569 56.381 55.803 0.015 0.000 0.952 32 Q CB 0.630 29.382 28.738 0.023 0.000 1.078 32 Q HN 0.379 nan 8.270 nan 0.000 0.493 33 G N -1.254 107.552 108.800 0.010 0.000 2.175 33 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 33 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 33 G C 0.323 175.228 174.900 0.007 0.000 0.982 33 G CA 0.012 45.118 45.100 0.010 0.000 0.641 33 G HN 0.624 nan 8.290 nan 0.000 0.527 34 A N -0.194 122.629 122.820 0.005 0.000 2.366 34 A HA 0.640 4.960 4.320 0.000 0.000 0.249 34 A C 0.549 178.128 177.584 -0.008 0.000 1.084 34 A CA 0.984 53.022 52.037 0.002 0.000 0.794 34 A CB 0.521 19.522 19.000 0.001 0.000 1.034 34 A HN 1.012 nan 8.150 nan 0.000 0.491 35 Q N 1.605 121.400 119.800 -0.009 0.000 2.327 35 Q HA 0.583 4.923 4.340 0.000 0.000 0.270 35 Q C -1.544 174.445 176.000 -0.018 0.000 1.022 35 Q CA -0.432 55.363 55.803 -0.014 0.000 0.773 35 Q CB 0.744 29.476 28.738 -0.010 0.000 1.251 35 Q HN 0.715 nan 8.270 nan 0.000 0.457 36 L N 2.110 123.317 121.223 -0.027 0.000 2.376 36 L HA 0.805 5.145 4.340 0.000 0.000 0.267 36 L C -0.428 176.424 176.870 -0.029 0.000 1.035 36 L CA -1.264 53.557 54.840 -0.030 0.000 0.800 36 L CB 1.600 43.632 42.059 -0.045 0.000 1.290 36 L HN 0.360 nan 8.230 nan 0.000 0.462 37 V N 1.071 120.968 119.914 -0.029 0.000 2.851 37 V HA 0.458 4.578 4.120 0.000 0.000 0.307 37 V C -0.520 175.557 176.094 -0.030 0.000 1.129 37 V CA -0.471 61.812 62.300 -0.028 0.000 0.932 37 V CB 2.130 33.939 31.823 -0.024 0.000 1.024 37 V HN 0.493 nan 8.190 nan 0.000 0.426 38 L N 3.130 124.335 121.223 -0.030 0.000 2.342 38 L HA 0.881 5.221 4.340 0.000 0.000 0.271 38 L C 0.238 177.094 176.870 -0.023 0.000 1.008 38 L CA -0.490 54.333 54.840 -0.028 0.000 0.818 38 L CB 2.417 44.458 42.059 -0.030 0.000 1.296 38 L HN 0.863 nan 8.230 nan 0.000 0.427 39 T N -1.263 113.281 114.554 -0.017 0.000 2.885 39 T HA 0.852 5.202 4.350 0.000 0.000 0.285 39 T C -0.243 174.463 174.700 0.010 0.000 1.019 39 T CA -0.633 61.459 62.100 -0.013 0.000 1.010 39 T CB 2.138 70.994 68.868 -0.020 0.000 1.022 39 T HN 0.794 nan 8.240 nan 0.000 0.466 40 G N 0.508 109.324 108.800 0.026 0.000 2.694 40 G HA2 0.575 4.535 3.960 0.000 0.000 0.290 40 G HA3 0.575 4.535 3.960 0.000 0.000 0.290 40 G C -0.711 174.274 174.900 0.141 0.000 1.386 40 G CA -0.830 44.311 45.100 0.068 0.000 0.872 40 G HN 0.618 nan 8.290 nan 0.000 0.475 41 F N -0.000 119.932 119.950 -0.029 0.000 2.293 41 F HA 0.266 4.793 4.527 -0.000 0.000 0.272 41 F C 1.699 177.487 175.800 -0.021 0.000 1.053 41 F CA 1.929 59.913 58.000 -0.027 0.000 1.152 41 F CB 0.471 39.449 39.000 -0.038 0.000 1.119 41 F HN 0.494 nan 8.300 nan 0.000 0.564 42 D N -0.917 119.122 120.400 -0.602 0.000 2.399 42 D HA 0.042 4.682 4.640 0.000 0.000 0.269 42 D C 0.200 176.296 176.300 -0.341 0.000 1.105 42 D CA -0.028 53.529 54.000 -0.738 0.000 0.844 42 D CB 0.355 40.244 40.800 -1.518 0.000 1.372 42 D HN 0.138 nan 8.370 nan 0.000 0.517 43 R N 1.387 121.751 120.500 -0.226 0.000 3.070 43 R HA 0.250 4.590 4.340 0.000 0.000 0.252 43 R C 0.911 177.164 176.300 -0.078 0.000 1.370 43 R CA -0.361 55.664 56.100 -0.124 0.000 1.482 43 R CB 0.480 30.728 30.300 -0.086 0.000 1.220 43 R HN 0.048 nan 8.270 nan 0.000 0.622 44 L N 0.869 122.047 121.223 -0.076 0.000 2.093 44 L HA -0.027 4.313 4.340 0.000 0.000 0.208 44 L C 2.181 179.033 176.870 -0.030 0.000 1.085 44 L CA 1.677 56.490 54.840 -0.045 0.000 0.755 44 L CB -0.574 41.457 42.059 -0.046 0.000 0.904 44 L HN 0.460 nan 8.230 nan 0.000 0.435 45 R N -0.538 119.942 120.500 -0.033 0.000 2.092 45 R HA -0.174 4.167 4.340 0.000 0.000 0.231 45 R C 2.220 178.510 176.300 -0.016 0.000 1.119 45 R CA 1.036 57.123 56.100 -0.023 0.000 0.970 45 R CB -0.207 30.078 30.300 -0.024 0.000 0.864 45 R HN 0.225 nan 8.270 nan 0.000 0.440 46 L N 1.012 122.223 121.223 -0.020 0.000 1.994 46 L HA -0.100 4.240 4.340 0.000 0.000 0.208 46 L C 1.875 178.747 176.870 0.004 0.000 1.071 46 L CA 1.753 56.586 54.840 -0.012 0.000 0.745 46 L CB -0.534 41.513 42.059 -0.020 0.000 0.892 46 L HN 0.236 nan 8.230 nan 0.000 0.431 47 I N -0.743 119.831 120.570 0.007 0.000 2.286 47 I HA -0.252 3.918 4.170 0.000 0.000 0.248 47 I C 2.536 178.671 176.117 0.031 0.000 1.115 47 I CA 0.937 62.255 61.300 0.030 0.000 1.392 47 I CB -0.583 37.433 38.000 0.026 0.000 1.065 47 I HN 0.419 nan 8.210 nan 0.000 0.418 48 Q N 1.560 121.367 119.800 0.011 0.000 1.985 48 Q HA -0.249 4.092 4.340 0.000 0.000 0.207 48 Q C 2.284 178.295 176.000 0.019 0.000 0.996 48 Q CA 1.778 57.586 55.803 0.009 0.000 0.851 48 Q CB -0.591 28.145 28.738 -0.003 0.000 0.921 48 Q HN 0.320 nan 8.270 nan 0.000 0.418 49 R N -0.072 120.436 120.500 0.014 0.000 2.113 49 R HA -0.179 4.161 4.340 0.000 0.000 0.244 49 R C 2.226 178.547 176.300 0.035 0.000 1.142 49 R CA 1.707 57.816 56.100 0.016 0.000 0.953 49 R CB -0.401 29.902 30.300 0.005 0.000 0.860 49 R HN 0.331 nan 8.270 nan 0.000 0.438 50 I N 0.921 121.520 120.570 0.048 0.000 2.142 50 I HA -0.242 3.928 4.170 0.000 0.000 0.240 50 I C 2.479 178.708 176.117 0.187 0.000 1.078 50 I CA 2.055 63.408 61.300 0.089 0.000 1.343 50 I CB -1.619 36.442 38.000 0.102 0.000 1.046 50 I HN 0.360 nan 8.210 nan 0.000 0.405 51 T N -1.725 112.919 114.554 0.151 0.000 2.996 51 T HA -0.172 4.178 4.350 0.000 0.000 0.271 51 T C 1.107 175.841 174.700 0.056 0.000 1.126 51 T CA 1.478 63.641 62.100 0.105 0.000 1.103 51 T CB -0.645 68.239 68.868 0.028 0.000 0.870 51 T HN 0.267 nan 8.240 nan 0.000 0.528 52 D N 0.926 121.362 120.400 0.061 0.000 2.269 52 D HA 0.010 4.650 4.640 0.000 0.000 0.208 52 D C 2.227 178.556 176.300 0.048 0.000 0.963 52 D CA 0.395 54.416 54.000 0.036 0.000 0.864 52 D CB -0.006 40.810 40.800 0.027 0.000 0.936 52 D HN 0.315 nan 8.370 nan 0.000 0.505 53 R N 0.159 120.717 120.500 0.097 0.000 2.276 53 R HA 0.074 4.414 4.340 0.000 0.000 0.203 53 R C 0.359 176.720 176.300 0.102 0.000 1.017 53 R CA -0.139 56.025 56.100 0.107 0.000 1.010 53 R CB -0.574 29.806 30.300 0.133 0.000 0.900 53 R HN 0.197 nan 8.270 nan 0.000 0.469 54 L N 2.899 124.151 121.223 0.049 0.000 2.506 54 L HA 0.050 4.390 4.340 0.000 0.000 0.281 54 L C -1.282 175.561 176.870 -0.044 0.000 1.228 54 L CA -1.527 53.265 54.840 -0.080 0.000 0.850 54 L CB 0.274 42.222 42.059 -0.186 0.000 1.110 54 L HN -0.052 nan 8.230 nan 0.000 0.496 55 P HA 0.014 nan 4.420 nan 0.000 0.234 55 P C -0.764 176.518 177.300 -0.029 0.000 1.162 55 P CA 0.892 63.974 63.100 -0.030 0.000 0.759 55 P CB 0.217 31.897 31.700 -0.034 0.000 0.813 56 A N -2.258 120.538 122.820 -0.040 0.000 2.590 56 A HA 0.482 4.802 4.320 0.000 0.000 0.294 56 A C -1.202 176.359 177.584 -0.038 0.000 1.046 56 A CA -0.863 51.154 52.037 -0.033 0.000 0.684 56 A CB 0.547 19.528 19.000 -0.031 0.000 1.279 56 A HN -0.240 nan 8.150 nan 0.000 0.415 57 K N 0.153 120.536 120.400 -0.027 0.000 2.355 57 K HA 0.639 4.959 4.320 0.000 0.000 0.270 57 K C -0.013 176.568 176.600 -0.031 0.000 1.003 57 K CA 1.262 57.533 56.287 -0.026 0.000 0.957 57 K CB 1.019 33.508 32.500 -0.018 0.000 0.939 57 K HN 1.500 nan 8.250 nan 0.000 0.482 58 A N 3.854 126.654 122.820 -0.032 0.000 2.517 58 A HA 0.483 4.803 4.320 0.000 0.000 0.297 58 A C -2.684 174.883 177.584 -0.028 0.000 1.050 58 A CA -1.458 50.559 52.037 -0.034 0.000 0.694 58 A CB 0.875 19.848 19.000 -0.046 0.000 1.277 58 A HN 0.548 nan 8.150 nan 0.000 0.400 59 P HA 0.415 nan 4.420 nan 0.000 0.271 59 P C -0.948 176.337 177.300 -0.025 0.000 1.218 59 P CA -0.127 62.959 63.100 -0.023 0.000 0.780 59 P CB 0.926 32.613 31.700 -0.022 0.000 0.901 60 L N 3.754 124.962 121.223 -0.025 0.000 2.333 60 L HA 0.426 4.766 4.340 0.000 0.000 0.280 60 L C -0.933 175.918 176.870 -0.032 0.000 1.004 60 L CA -0.511 54.314 54.840 -0.025 0.000 0.820 60 L CB 0.975 43.022 42.059 -0.019 0.000 1.247 60 L HN 0.188 nan 8.230 nan 0.000 0.416 61 L N 3.117 124.318 121.223 -0.037 0.000 2.334 61 L HA 0.614 4.954 4.340 0.000 0.000 0.276 61 L C -0.095 176.734 176.870 -0.069 0.000 1.014 61 L CA -0.842 53.966 54.840 -0.054 0.000 0.815 61 L CB 1.695 43.720 42.059 -0.057 0.000 1.268 61 L HN 0.662 nan 8.230 nan 0.000 0.428 62 E N 2.669 122.804 120.200 -0.109 0.000 2.354 62 E HA 0.447 4.797 4.350 0.000 0.000 0.269 62 E C -1.418 175.042 176.600 -0.233 0.000 1.036 62 E CA -0.559 55.758 56.400 -0.138 0.000 0.876 62 E CB 1.396 30.989 29.700 -0.178 0.000 1.009 62 E HN 0.473 nan 8.360 nan 0.000 0.416 63 L N 4.441 125.595 121.223 -0.115 0.000 2.753 63 L HA 0.265 4.606 4.340 0.000 0.000 0.259 63 L C -2.069 174.924 176.870 0.205 0.000 0.958 63 L CA -0.512 54.305 54.840 -0.040 0.000 0.955 63 L CB 1.742 43.792 42.059 -0.016 0.000 1.317 63 L HN 0.603 nan 8.230 nan 0.000 0.436 64 D N 3.946 124.671 120.400 0.541 0.000 2.359 64 D HA 0.189 4.829 4.640 0.000 0.000 0.230 64 D C 0.973 177.317 176.300 0.074 0.000 1.118 64 D CA -0.153 54.013 54.000 0.277 0.000 0.844 64 D CB 1.815 42.858 40.800 0.405 0.000 1.059 64 D HN 0.355 nan 8.370 nan 0.000 0.493 65 V N 3.898 123.748 119.914 -0.106 0.000 2.794 65 V HA -0.211 3.909 4.120 0.000 0.000 0.260 65 V C 1.891 177.924 176.094 -0.103 0.000 1.103 65 V CA 1.772 64.028 62.300 -0.075 0.000 1.125 65 V CB -0.377 31.382 31.823 -0.108 0.000 0.702 65 V HN 0.658 nan 8.190 nan 0.000 0.494 66 Q N -0.865 118.804 119.800 -0.218 0.000 2.280 66 Q HA 0.101 4.441 4.340 0.000 0.000 0.201 66 Q C 0.356 176.287 176.000 -0.115 0.000 0.890 66 Q CA -0.160 55.468 55.803 -0.292 0.000 0.947 66 Q CB 0.161 28.667 28.738 -0.387 0.000 1.081 66 Q HN 0.529 nan 8.270 nan 0.000 0.502 67 N N 1.122 119.761 118.700 -0.101 0.000 2.485 67 N HA -0.010 4.730 4.740 0.000 0.000 0.243 67 N C 0.547 176.018 175.510 -0.066 0.000 0.987 67 N CA -0.059 52.884 53.050 -0.179 0.000 0.940 67 N CB 0.906 39.036 38.487 -0.594 0.000 1.122 67 N HN 0.123 nan 8.380 nan 0.000 0.509 68 E N 2.486 122.672 120.200 -0.023 0.000 2.086 68 E HA -0.372 3.978 4.350 0.000 0.000 0.205 68 E C 1.049 177.672 176.600 0.038 0.000 1.027 68 E CA 1.665 58.080 56.400 0.026 0.000 0.830 68 E CB 0.088 29.800 29.700 0.020 0.000 0.751 68 E HN 0.779 nan 8.360 nan 0.000 0.456 69 E N -0.557 119.653 120.200 0.017 0.000 2.047 69 E HA -0.226 4.124 4.350 0.000 0.000 0.191 69 E C 2.098 178.791 176.600 0.154 0.000 0.987 69 E CA 1.237 57.678 56.400 0.068 0.000 0.799 69 E CB -0.206 29.529 29.700 0.060 0.000 0.752 69 E HN 0.545 nan 8.360 nan 0.000 0.449 70 H N 0.064 119.148 119.070 0.024 0.000 2.353 70 H HA -0.161 4.395 4.556 0.000 0.000 0.298 70 H C 2.364 177.704 175.328 0.019 0.000 1.103 70 H CA 1.276 57.337 56.048 0.022 0.000 1.293 70 H CB 0.086 29.864 29.762 0.026 0.000 1.372 70 H HN 0.208 nan 8.280 nan 0.000 0.501 71 L N 0.003 121.331 121.223 0.174 0.000 2.044 71 L HA -0.119 4.221 4.340 0.000 0.000 0.205 71 L C 2.959 179.870 176.870 0.068 0.000 1.075 71 L CA 0.748 55.648 54.840 0.101 0.000 0.747 71 L CB -0.374 41.741 42.059 0.094 0.000 0.903 71 L HN 0.270 nan 8.230 nan 0.000 0.435 72 A N 0.046 122.906 122.820 0.067 0.000 1.940 72 A HA -0.209 4.111 4.320 0.000 0.000 0.219 72 A C 2.381 179.989 177.584 0.040 0.000 1.176 72 A CA 2.115 54.180 52.037 0.047 0.000 0.631 72 A CB -0.633 18.393 19.000 0.045 0.000 0.814 72 A HN 0.528 nan 8.150 nan 0.000 0.446 73 S N -0.577 115.153 115.700 0.050 0.000 2.558 73 S HA 0.160 4.631 4.470 0.000 0.000 0.217 73 S C 1.665 176.276 174.600 0.018 0.000 0.975 73 S CA 0.405 58.626 58.200 0.034 0.000 0.912 73 S CB -0.299 62.925 63.200 0.039 0.000 0.776 73 S HN 0.438 nan 8.310 nan 0.000 0.526 74 L N 1.567 122.802 121.223 0.019 0.000 1.990 74 L HA -0.180 4.160 4.340 0.000 0.000 0.213 74 L C 2.829 179.694 176.870 -0.009 0.000 1.072 74 L CA 2.125 56.966 54.840 0.001 0.000 0.755 74 L CB -1.164 40.898 42.059 0.005 0.000 0.889 74 L HN 0.482 nan 8.230 nan 0.000 0.432 75 A N -0.327 122.488 122.820 -0.008 0.000 1.908 75 A HA -0.151 4.169 4.320 0.000 0.000 0.218 75 A C 2.288 179.867 177.584 -0.008 0.000 1.181 75 A CA 1.684 53.714 52.037 -0.012 0.000 0.627 75 A CB -1.279 17.713 19.000 -0.012 0.000 0.818 75 A HN 0.550 nan 8.150 nan 0.000 0.445 76 G N -0.160 108.639 108.800 -0.003 0.000 2.545 76 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 76 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 76 G C 1.705 176.602 174.900 -0.006 0.000 1.218 76 G CA 1.043 46.142 45.100 -0.002 0.000 0.787 76 G HN 0.596 nan 8.290 nan 0.000 0.571 77 R N -0.188 120.307 120.500 -0.009 0.000 2.119 77 R HA -0.101 4.239 4.340 0.000 0.000 0.246 77 R C 2.577 178.866 176.300 -0.017 0.000 1.146 77 R CA 1.437 57.528 56.100 -0.016 0.000 0.962 77 R CB -0.876 29.410 30.300 -0.024 0.000 0.863 77 R HN 0.317 nan 8.270 nan 0.000 0.442 78 V N 1.058 120.962 119.914 -0.017 0.000 2.594 78 V HA -0.195 3.925 4.120 0.000 0.000 0.253 78 V C 2.118 178.203 176.094 -0.014 0.000 1.069 78 V CA 2.207 64.496 62.300 -0.018 0.000 1.082 78 V CB -0.593 31.218 31.823 -0.020 0.000 0.680 78 V HN 0.532 nan 8.190 nan 0.000 0.469 79 T N -1.986 112.561 114.554 -0.011 0.000 3.009 79 T HA -0.037 4.313 4.350 0.000 0.000 0.258 79 T C 1.684 176.379 174.700 -0.008 0.000 1.063 79 T CA 0.632 62.727 62.100 -0.009 0.000 1.139 79 T CB -0.092 68.773 68.868 -0.006 0.000 0.890 79 T HN 0.468 nan 8.240 nan 0.000 0.471 80 E N 1.549 121.744 120.200 -0.008 0.000 2.070 80 E HA -0.156 4.195 4.350 0.000 0.000 0.197 80 E C 2.499 179.093 176.600 -0.010 0.000 1.004 80 E CA 1.344 57.739 56.400 -0.008 0.000 0.805 80 E CB -0.229 29.466 29.700 -0.009 0.000 0.744 80 E HN 0.592 nan 8.360 nan 0.000 0.451 81 A N 1.084 123.897 122.820 -0.012 0.000 1.898 81 A HA -0.084 4.236 4.320 0.000 0.000 0.214 81 A C 2.142 179.719 177.584 -0.012 0.000 1.183 81 A CA 0.945 52.974 52.037 -0.013 0.000 0.622 81 A CB -0.535 18.455 19.000 -0.016 0.000 0.824 81 A HN 0.335 nan 8.150 nan 0.000 0.444 82 I N -2.860 117.703 120.570 -0.011 0.000 3.251 82 I HA 0.378 4.548 4.170 0.000 0.000 0.277 82 I C 1.032 177.144 176.117 -0.008 0.000 1.268 82 I CA 0.348 61.642 61.300 -0.010 0.000 1.449 82 I CB -1.011 36.983 38.000 -0.010 0.000 1.083 82 I HN 0.354 nan 8.210 nan 0.000 0.464 83 G N 1.933 110.729 108.800 -0.007 0.000 2.999 83 G HA2 0.057 4.017 3.960 0.000 0.000 0.686 83 G HA3 0.057 4.017 3.960 0.000 0.000 0.686 83 G C -0.018 174.880 174.900 -0.004 0.000 1.057 83 G CA -0.580 44.517 45.100 -0.005 0.000 0.784 83 G HN 0.809 nan 8.290 nan 0.000 0.575 84 A N 1.208 124.027 122.820 -0.003 0.000 2.587 84 A HA 0.614 4.934 4.320 0.000 0.000 0.235 84 A C 2.110 179.694 177.584 -0.000 0.000 1.044 84 A CA 2.518 54.554 52.037 -0.001 0.000 0.754 84 A CB -0.003 18.997 19.000 -0.000 0.000 0.968 84 A HN 3.011 nan 8.150 nan 0.000 0.509 85 G N 2.181 110.982 108.800 0.001 0.000 2.259 85 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 85 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 85 G C 0.067 174.967 174.900 0.001 0.000 1.001 85 G CA 0.283 45.384 45.100 0.001 0.000 0.627 85 G HN 0.974 nan 8.290 nan 0.000 0.501 86 N N 0.581 119.281 118.700 -0.000 0.000 2.443 86 N HA 0.667 5.407 4.740 0.000 0.000 0.293 86 N C -0.279 175.230 175.510 -0.002 0.000 1.159 86 N CA -0.682 52.368 53.050 -0.001 0.000 0.904 86 N CB 1.313 39.799 38.487 -0.003 0.000 1.214 86 N HN 0.250 nan 8.380 nan 0.000 0.513 87 K N 0.604 121.003 120.400 -0.002 0.000 2.395 87 K HA 0.458 4.778 4.320 0.000 0.000 0.245 87 K C -0.864 175.731 176.600 -0.008 0.000 1.017 87 K CA -0.863 55.421 56.287 -0.005 0.000 0.852 87 K CB 1.668 34.168 32.500 -0.000 0.000 1.311 87 K HN 0.237 nan 8.250 nan 0.000 0.452 88 L N 1.554 122.769 121.223 -0.013 0.000 2.439 88 L HA 0.043 4.383 4.340 0.000 0.000 0.269 88 L C 0.621 177.483 176.870 -0.012 0.000 1.179 88 L CA 0.334 55.165 54.840 -0.016 0.000 0.828 88 L CB 0.428 42.472 42.059 -0.026 0.000 1.106 88 L HN 0.673 nan 8.230 nan 0.000 0.467 89 D N 1.278 121.673 120.400 -0.008 0.000 2.454 89 D HA 0.185 4.825 4.640 0.000 0.000 0.219 89 D C 0.482 176.780 176.300 -0.002 0.000 1.081 89 D CA 0.340 54.338 54.000 -0.004 0.000 0.867 89 D CB 1.493 42.293 40.800 0.001 0.000 1.054 89 D HN 0.631 nan 8.370 nan 0.000 0.500 90 G N 0.336 109.135 108.800 -0.002 0.000 2.696 90 G HA2 0.511 4.471 3.960 0.000 0.000 0.295 90 G HA3 0.511 4.471 3.960 0.000 0.000 0.295 90 G C -1.492 173.409 174.900 0.001 0.000 1.398 90 G CA -0.319 44.784 45.100 0.006 0.000 0.920 90 G HN -0.078 nan 8.290 nan 0.000 0.492 91 V N 0.842 120.760 119.914 0.008 0.000 2.638 91 V HA 0.563 4.683 4.120 0.000 0.000 0.306 91 V C -0.493 175.632 176.094 0.052 0.000 1.052 91 V CA -0.730 61.577 62.300 0.011 0.000 0.885 91 V CB 1.873 33.685 31.823 -0.017 0.000 0.999 91 V HN 0.630 nan 8.190 nan 0.000 0.424 92 V N 4.086 124.037 119.914 0.063 0.000 2.417 92 V HA 0.401 4.521 4.120 0.000 0.000 0.291 92 V C -0.252 175.934 176.094 0.154 0.000 1.024 92 V CA -0.590 61.776 62.300 0.109 0.000 0.861 92 V CB 1.536 33.404 31.823 0.076 0.000 0.985 92 V HN 0.883 nan 8.190 nan 0.000 0.436 93 H N 3.996 123.146 119.070 0.135 0.000 2.724 93 H HA 0.327 4.883 4.556 -0.000 0.000 0.278 93 H C -0.037 175.360 175.328 0.115 0.000 1.159 93 H CA 0.027 56.168 56.048 0.154 0.000 1.254 93 H CB 1.364 31.322 29.762 0.327 0.000 1.412 93 H HN 0.596 nan 8.280 nan 0.000 0.488 94 S N 7.067 122.795 115.700 0.046 0.000 2.449 94 S HA 0.258 4.728 4.470 0.000 0.000 0.237 94 S C 0.106 174.725 174.600 0.031 0.000 1.214 94 S CA -0.734 57.517 58.200 0.085 0.000 1.226 94 S CB -0.848 62.395 63.200 0.073 0.000 0.904 94 S HN 0.659 nan 8.310 nan 0.000 0.490 95 I N -1.282 119.273 120.570 -0.024 0.000 2.892 95 I HA 0.982 5.152 4.170 0.000 0.000 0.306 95 I C -0.397 175.780 176.117 0.099 0.000 1.078 95 I CA -0.712 60.568 61.300 -0.033 0.000 1.032 95 I CB 1.882 39.761 38.000 -0.200 0.000 1.229 95 I HN 0.324 nan 8.210 nan 0.000 0.435 96 G N 3.567 112.433 108.800 0.110 0.000 2.489 96 G HA2 0.594 4.554 3.960 0.000 0.000 0.291 96 G HA3 0.594 4.554 3.960 0.000 0.000 0.291 96 G C -2.278 172.768 174.900 0.244 0.000 1.487 96 G CA -0.549 44.653 45.100 0.171 0.000 0.795 96 G HN 0.938 nan 8.290 nan 0.000 0.513 97 F N 0.063 120.039 119.950 0.043 0.000 2.725 97 F HA 0.768 5.294 4.527 -0.001 0.000 0.311 97 F C -1.775 174.055 175.800 0.049 0.000 1.121 97 F CA -0.993 57.027 58.000 0.034 0.000 0.978 97 F CB 2.156 41.155 39.000 -0.001 0.000 1.274 97 F HN 0.732 nan 8.300 nan 0.000 0.440 98 M N 6.959 125.854 119.600 -1.175 0.000 2.277 98 M HA 0.571 5.051 4.480 0.000 0.000 0.282 98 M C -2.866 172.853 176.300 -0.968 0.000 1.074 98 M CA -1.797 53.008 55.300 -0.825 0.000 0.954 98 M CB 2.081 34.523 32.600 -0.265 0.000 1.672 98 M HN 0.279 nan 8.290 nan 0.000 0.471 99 P HA -0.020 nan 4.420 nan 0.000 0.266 99 P C 0.026 177.222 177.300 -0.173 0.000 1.186 99 P CA 0.081 63.028 63.100 -0.254 0.000 0.767 99 P CB 0.529 32.185 31.700 -0.073 0.000 0.820 100 Q N 1.774 121.528 119.800 -0.077 0.000 2.226 100 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 100 Q C 1.691 177.678 176.000 -0.023 0.000 0.975 100 Q CA 2.301 58.078 55.803 -0.043 0.000 0.866 100 Q CB -0.493 28.243 28.738 -0.003 0.000 0.915 100 Q HN 0.547 nan 8.270 nan 0.000 0.440 101 T N -1.634 112.905 114.554 -0.025 0.000 2.962 101 T HA -0.020 4.330 4.350 0.000 0.000 0.270 101 T C 1.300 176.004 174.700 0.007 0.000 1.088 101 T CA 1.328 63.420 62.100 -0.013 0.000 1.127 101 T CB -0.229 68.617 68.868 -0.037 0.000 0.883 101 T HN 0.376 nan 8.240 nan 0.000 0.493 102 G N -0.095 108.706 108.800 0.002 0.000 3.371 102 G HA2 0.457 4.417 3.960 0.000 0.000 0.248 102 G HA3 0.457 4.417 3.960 0.000 0.000 0.248 102 G C 0.812 175.892 174.900 0.299 0.000 1.161 102 G CA 0.017 45.199 45.100 0.137 0.000 0.796 102 G HN 0.542 nan 8.290 nan 0.000 0.539 103 M N -1.609 118.079 119.600 0.146 0.000 1.943 103 M HA 0.322 4.803 4.480 0.000 0.000 0.186 103 M C 2.007 178.331 176.300 0.041 0.000 1.568 103 M CA 0.982 56.344 55.300 0.103 0.000 0.920 103 M CB -0.095 32.515 32.600 0.016 0.000 1.543 103 M HN 0.096 nan 8.290 nan 0.000 0.584 104 G N 0.881 109.685 108.800 0.006 0.000 2.707 104 G HA2 -0.111 3.849 3.960 0.000 0.000 0.204 104 G HA3 -0.111 3.849 3.960 0.000 0.000 0.204 104 G C 0.957 175.854 174.900 -0.005 0.000 1.435 104 G CA 1.060 46.145 45.100 -0.024 0.000 0.890 104 G HN 0.392 nan 8.290 nan 0.000 0.552 105 I N 0.452 121.025 120.570 0.005 0.000 2.556 105 I HA 0.143 4.313 4.170 0.000 0.000 0.251 105 I C 1.127 177.264 176.117 0.033 0.000 1.105 105 I CA -0.189 61.118 61.300 0.012 0.000 1.436 105 I CB -0.261 37.743 38.000 0.007 0.000 1.139 105 I HN 0.201 nan 8.210 nan 0.000 0.438 106 N N 3.126 121.852 118.700 0.042 0.000 2.301 106 N HA -0.036 4.704 4.740 0.000 0.000 0.267 106 N C -2.241 173.322 175.510 0.090 0.000 1.304 106 N CA -0.859 52.226 53.050 0.059 0.000 0.851 106 N CB 0.355 38.874 38.487 0.054 0.000 1.070 106 N HN 0.074 nan 8.380 nan 0.000 0.483 107 P HA -0.113 nan 4.420 nan 0.000 0.267 107 P C 0.743 178.136 177.300 0.154 0.000 1.201 107 P CA -0.031 63.125 63.100 0.095 0.000 0.775 107 P CB 0.349 32.098 31.700 0.081 0.000 0.854 108 F N 2.312 122.238 119.950 -0.040 0.000 2.120 108 F HA -0.222 4.306 4.527 0.001 0.000 0.300 108 F C 1.690 177.686 175.800 0.326 0.000 1.095 108 F CA 1.726 59.732 58.000 0.011 0.000 1.249 108 F CB -0.575 38.212 39.000 -0.354 0.000 0.995 108 F HN 0.079 nan 8.300 nan 0.000 0.480 109 F N 0.212 120.250 119.950 0.147 0.000 2.748 109 F HA 0.005 4.531 4.527 -0.001 0.000 0.299 109 F C 1.800 177.630 175.800 0.050 0.000 1.154 109 F CA 0.547 58.599 58.000 0.085 0.000 1.446 109 F CB -0.935 38.135 39.000 0.117 0.000 1.112 109 F HN -0.009 nan 8.300 nan 0.000 0.584 110 D N -0.326 120.209 120.400 0.225 0.000 2.360 110 D HA 0.174 4.814 4.640 0.000 0.000 0.210 110 D C 0.959 177.281 176.300 0.036 0.000 1.047 110 D CA 0.210 54.284 54.000 0.123 0.000 0.854 110 D CB 0.041 40.906 40.800 0.109 0.000 0.936 110 D HN 0.015 nan 8.370 nan 0.000 0.514 111 A N 2.109 124.925 122.820 -0.007 0.000 2.454 111 A HA 0.416 4.736 4.320 0.000 0.000 0.260 111 A C -2.221 175.206 177.584 -0.261 0.000 1.106 111 A CA -0.909 51.014 52.037 -0.188 0.000 0.780 111 A CB 0.023 18.761 19.000 -0.436 0.000 1.044 111 A HN -0.070 nan 8.150 nan 0.000 0.498 112 P HA 0.091 nan 4.420 nan 0.000 0.279 112 P C 0.322 177.506 177.300 -0.193 0.000 1.239 112 P CA -0.248 62.768 63.100 -0.139 0.000 0.789 112 P CB 0.391 32.042 31.700 -0.081 0.000 0.933 113 Y N 3.307 123.463 120.300 -0.239 0.000 2.241 113 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 113 Y C 2.336 178.128 175.900 -0.180 0.000 1.166 113 Y CA 2.223 60.177 58.100 -0.243 0.000 1.203 113 Y CB -1.019 37.343 38.460 -0.164 0.000 0.977 113 Y HN 0.468 nan 8.280 nan 0.000 0.529 114 A N -0.058 122.644 122.820 -0.196 0.000 1.883 114 A HA -0.205 4.115 4.320 0.000 0.000 0.217 114 A C 2.060 179.489 177.584 -0.257 0.000 1.186 114 A CA 2.048 53.947 52.037 -0.230 0.000 0.624 114 A CB -0.824 18.120 19.000 -0.094 0.000 0.822 114 A HN 0.496 nan 8.150 nan 0.000 0.444 115 D N -0.285 119.987 120.400 -0.213 0.000 2.097 115 D HA -0.095 4.545 4.640 0.000 0.000 0.197 115 D C 2.079 178.241 176.300 -0.231 0.000 0.984 115 D CA 1.469 55.371 54.000 -0.164 0.000 0.826 115 D CB -0.573 40.138 40.800 -0.148 0.000 0.973 115 D HN 0.174 nan 8.370 nan 0.000 0.460 116 V N 0.921 120.608 119.914 -0.378 0.000 2.453 116 V HA -0.229 3.891 4.120 0.000 0.000 0.252 116 V C 2.503 178.376 176.094 -0.368 0.000 1.068 116 V CA 1.967 64.015 62.300 -0.419 0.000 1.070 116 V CB -0.461 30.970 31.823 -0.653 0.000 0.664 116 V HN 0.200 nan 8.190 nan 0.000 0.461 117 S N -1.307 114.063 115.700 -0.550 0.000 2.446 117 S HA -0.096 4.374 4.470 0.000 0.000 0.225 117 S C 2.081 176.589 174.600 -0.153 0.000 1.016 117 S CA 0.710 58.618 58.200 -0.487 0.000 0.943 117 S CB -0.144 62.592 63.200 -0.774 0.000 0.786 117 S HN 0.473 nan 8.310 nan 0.000 0.508 118 K N 0.687 121.031 120.400 -0.094 0.000 2.057 118 K HA -0.020 4.300 4.320 0.000 0.000 0.206 118 K C 2.120 178.798 176.600 0.131 0.000 1.050 118 K CA 1.204 57.524 56.287 0.055 0.000 0.935 118 K CB -0.930 31.619 32.500 0.080 0.000 0.715 118 K HN 0.490 nan 8.250 nan 0.000 0.439 119 G N 1.433 110.273 108.800 0.067 0.000 2.453 119 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 119 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 119 G C 1.619 176.601 174.900 0.138 0.000 1.201 119 G CA 0.805 45.960 45.100 0.092 0.000 0.784 119 G HN 0.224 nan 8.290 nan 0.000 0.545 120 I N 0.090 120.724 120.570 0.106 0.000 2.286 120 I HA -0.187 3.983 4.170 0.000 0.000 0.248 120 I C 2.552 178.801 176.117 0.221 0.000 1.115 120 I CA 1.192 62.581 61.300 0.149 0.000 1.392 120 I CB -0.286 37.785 38.000 0.118 0.000 1.065 120 I HN 0.162 nan 8.210 nan 0.000 0.418 121 H N 1.493 120.597 119.070 0.057 0.000 2.290 121 H HA -0.152 4.404 4.556 -0.000 0.000 0.298 121 H C 2.135 177.556 175.328 0.155 0.000 1.087 121 H CA 1.951 58.039 56.048 0.066 0.000 1.291 121 H CB -0.118 29.631 29.762 -0.022 0.000 1.369 121 H HN 0.226 nan 8.280 nan 0.000 0.492 122 I N -0.682 120.033 120.570 0.242 0.000 2.406 122 I HA -0.136 4.034 4.170 0.000 0.000 0.249 122 I C 2.247 178.504 176.117 0.233 0.000 1.122 122 I CA 0.952 62.333 61.300 0.135 0.000 1.431 122 I CB -0.444 37.613 38.000 0.095 0.000 1.087 122 I HN 0.136 nan 8.210 nan 0.000 0.424 123 S N 0.588 116.432 115.700 0.241 0.000 2.425 123 S HA 0.152 4.622 4.470 0.000 0.000 0.225 123 S C 1.938 176.666 174.600 0.214 0.000 1.024 123 S CA 1.039 59.377 58.200 0.230 0.000 0.951 123 S CB 0.289 63.595 63.200 0.178 0.000 0.796 123 S HN 0.521 nan 8.310 nan 0.000 0.498 124 A N -0.161 122.790 122.820 0.218 0.000 2.016 124 A HA 0.320 4.640 4.320 0.000 0.000 0.202 124 A C 1.695 179.412 177.584 0.223 0.000 1.632 124 A CA 0.064 52.200 52.037 0.166 0.000 0.891 124 A CB -1.103 17.994 19.000 0.162 0.000 1.103 124 A HN 0.379 nan 8.150 nan 0.000 0.547 125 Y N 2.401 122.795 120.300 0.156 0.000 2.241 125 Y HA -0.263 4.288 4.550 0.001 0.000 0.286 125 Y C 2.782 178.798 175.900 0.194 0.000 1.166 125 Y CA 2.174 60.361 58.100 0.146 0.000 1.203 125 Y CB -0.128 38.388 38.460 0.093 0.000 0.977 125 Y HN 0.416 nan 8.280 nan 0.000 0.529 126 S N -1.049 114.899 115.700 0.413 0.000 2.419 126 S HA -0.301 4.169 4.470 0.000 0.000 0.235 126 S C 1.949 176.707 174.600 0.265 0.000 1.019 126 S CA 1.228 59.642 58.200 0.358 0.000 0.982 126 S CB -1.260 62.183 63.200 0.405 0.000 0.789 126 S HN 0.620 nan 8.310 nan 0.000 0.490 127 Y N 2.646 122.927 120.300 -0.031 0.000 2.128 127 Y HA -0.044 4.506 4.550 -0.000 0.000 0.284 127 Y C 2.732 178.557 175.900 -0.126 0.000 1.154 127 Y CA 0.840 58.795 58.100 -0.241 0.000 1.149 127 Y CB -1.153 37.081 38.460 -0.375 0.000 0.976 127 Y HN 0.370 nan 8.280 nan 0.000 0.505 128 A N -0.495 122.238 122.820 -0.145 0.000 1.877 128 A HA -0.227 4.093 4.320 0.000 0.000 0.216 128 A C 2.487 179.917 177.584 -0.257 0.000 1.186 128 A CA 2.575 54.456 52.037 -0.260 0.000 0.620 128 A CB -1.355 17.414 19.000 -0.385 0.000 0.822 128 A HN 0.572 nan 8.150 nan 0.000 0.443 129 S N -0.073 115.481 115.700 -0.244 0.000 2.368 129 S HA -0.184 4.286 4.470 0.000 0.000 0.225 129 S C 2.024 176.592 174.600 -0.052 0.000 1.030 129 S CA 1.732 59.873 58.200 -0.098 0.000 0.999 129 S CB -0.661 62.564 63.200 0.041 0.000 0.844 129 S HN 0.500 nan 8.310 nan 0.000 0.459 130 M N 1.814 121.393 119.600 -0.035 0.000 2.117 130 M HA -0.049 4.432 4.480 0.000 0.000 0.262 130 M C 2.802 179.027 176.300 -0.124 0.000 1.065 130 M CA 1.603 56.878 55.300 -0.042 0.000 1.114 130 M CB -1.166 31.445 32.600 0.019 0.000 1.361 130 M HN 0.555 nan 8.290 nan 0.000 0.408 131 A N 1.042 123.734 122.820 -0.213 0.000 1.865 131 A HA -0.237 4.083 4.320 0.000 0.000 0.217 131 A C 2.191 179.663 177.584 -0.188 0.000 1.191 131 A CA 2.291 54.181 52.037 -0.244 0.000 0.623 131 A CB -0.785 18.036 19.000 -0.299 0.000 0.826 131 A HN 0.511 nan 8.150 nan 0.000 0.444 132 K N -0.319 119.991 120.400 -0.149 0.000 2.147 132 K HA -0.039 4.281 4.320 0.000 0.000 0.205 132 K C 1.892 178.437 176.600 -0.091 0.000 1.049 132 K CA 1.349 57.570 56.287 -0.109 0.000 0.936 132 K CB -0.301 32.155 32.500 -0.075 0.000 0.722 132 K HN 0.359 nan 8.250 nan 0.000 0.446 133 A N 0.526 123.299 122.820 -0.078 0.000 1.970 133 A HA 0.064 4.384 4.320 0.000 0.000 0.216 133 A C 1.870 179.410 177.584 -0.073 0.000 1.170 133 A CA 0.781 52.786 52.037 -0.053 0.000 0.645 133 A CB -0.126 18.859 19.000 -0.024 0.000 0.816 133 A HN 0.317 nan 8.150 nan 0.000 0.447 134 L N -1.298 119.861 121.223 -0.107 0.000 2.515 134 L HA 0.200 4.540 4.340 0.000 0.000 0.223 134 L C 2.128 178.904 176.870 -0.157 0.000 1.079 134 L CA 0.034 54.810 54.840 -0.108 0.000 0.857 134 L CB -0.190 41.814 42.059 -0.092 0.000 1.050 134 L HN 0.277 nan 8.230 nan 0.000 0.476 135 L N 0.873 121.948 121.223 -0.247 0.000 2.129 135 L HA -0.178 4.162 4.340 0.000 0.000 0.212 135 L C -0.365 176.253 176.870 -0.420 0.000 1.087 135 L CA 1.646 56.227 54.840 -0.431 0.000 0.757 135 L CB -0.987 40.654 42.059 -0.698 0.000 0.896 135 L HN 0.208 nan 8.230 nan 0.000 0.434 136 P HA -0.122 nan 4.420 nan 0.000 0.223 136 P C 1.171 178.458 177.300 -0.021 0.000 1.151 136 P CA 1.166 64.229 63.100 -0.061 0.000 0.787 136 P CB -0.008 31.685 31.700 -0.013 0.000 0.788 137 I N -5.529 115.008 120.570 -0.056 0.000 3.856 137 I HA 0.298 4.468 4.170 0.000 0.000 0.333 137 I C -0.100 175.998 176.117 -0.032 0.000 1.525 137 I CA -0.086 61.197 61.300 -0.028 0.000 1.173 137 I CB -0.485 37.501 38.000 -0.023 0.000 1.175 137 I HN -0.224 nan 8.210 nan 0.000 0.424 138 M N 1.100 120.673 119.600 -0.045 0.000 2.472 138 M HA 0.417 4.897 4.480 0.000 0.000 0.331 138 M C -0.371 175.933 176.300 0.007 0.000 1.170 138 M CA -0.578 54.704 55.300 -0.031 0.000 1.009 138 M CB 1.249 33.810 32.600 -0.064 0.000 1.672 138 M HN 0.058 nan 8.290 nan 0.000 0.453 139 N N 2.030 120.733 118.700 0.006 0.000 2.444 139 N HA 0.383 5.123 4.740 0.000 0.000 0.255 139 N C -2.473 173.052 175.510 0.025 0.000 1.255 139 N CA -1.203 51.857 53.050 0.017 0.000 0.933 139 N CB 0.144 38.634 38.487 0.006 0.000 1.143 139 N HN 0.264 nan 8.380 nan 0.000 0.453 140 P HA 0.146 nan 4.420 nan 0.000 0.275 140 P C 0.695 178.001 177.300 0.010 0.000 1.228 140 P CA 0.411 63.530 63.100 0.031 0.000 0.786 140 P CB 0.581 32.293 31.700 0.021 0.000 0.927 141 G N 1.396 110.201 108.800 0.007 0.000 2.199 141 G HA2 -0.189 3.771 3.960 0.000 0.000 0.254 141 G HA3 -0.189 3.771 3.960 0.000 0.000 0.254 141 G C 0.693 175.590 174.900 -0.004 0.000 0.982 141 G CA -0.042 45.053 45.100 -0.009 0.000 0.632 141 G HN 0.880 nan 8.290 nan 0.000 0.529 142 G N -0.352 108.450 108.800 0.004 0.000 2.690 142 G HA2 0.481 4.441 3.960 0.000 0.000 0.239 142 G HA3 0.481 4.441 3.960 0.000 0.000 0.239 142 G C 0.148 175.050 174.900 0.004 0.000 1.233 142 G CA 1.107 46.207 45.100 0.000 0.000 0.847 142 G HN 1.385 nan 8.290 nan 0.000 0.588 143 S N -0.376 115.327 115.700 0.006 0.000 2.672 143 S HA 0.529 4.999 4.470 0.000 0.000 0.291 143 S C -0.460 174.152 174.600 0.020 0.000 1.145 143 S CA -0.761 57.450 58.200 0.018 0.000 1.013 143 S CB 0.500 63.718 63.200 0.030 0.000 1.017 143 S HN 0.449 nan 8.310 nan 0.000 0.487 144 I N 4.443 125.026 120.570 0.022 0.000 2.392 144 I HA 0.578 4.748 4.170 0.000 0.000 0.295 144 I C -0.668 175.523 176.117 0.124 0.000 0.985 144 I CA -0.837 60.482 61.300 0.031 0.000 1.221 144 I CB 1.870 39.839 38.000 -0.051 0.000 1.366 144 I HN 0.293 nan 8.210 nan 0.000 0.467 145 V N 4.380 124.396 119.914 0.170 0.000 2.789 145 V HA 0.759 4.879 4.120 0.000 0.000 0.311 145 V C 0.224 176.488 176.094 0.284 0.000 1.073 145 V CA -0.490 61.927 62.300 0.195 0.000 0.921 145 V CB 1.942 33.838 31.823 0.121 0.000 1.009 145 V HN 0.918 nan 8.190 nan 0.000 0.426 146 G N 3.262 112.164 108.800 0.169 0.000 2.537 146 G HA2 0.720 4.680 3.960 0.000 0.000 0.308 146 G HA3 0.720 4.680 3.960 0.000 0.000 0.308 146 G C -1.080 173.813 174.900 -0.011 0.000 1.237 146 G CA -0.850 44.284 45.100 0.057 0.000 0.968 146 G HN 0.372 nan 8.290 nan 0.000 0.481 147 M N 1.406 121.026 119.600 0.034 0.000 2.238 147 M HA 0.417 4.897 4.480 0.000 0.000 0.350 147 M C -0.953 175.337 176.300 -0.016 0.000 1.138 147 M CA -0.900 54.414 55.300 0.024 0.000 1.040 147 M CB 1.368 34.013 32.600 0.076 0.000 1.639 147 M HN 0.569 nan 8.290 nan 0.000 0.451 148 D N 1.368 121.746 120.400 -0.037 0.000 2.467 148 D HA 0.640 5.280 4.640 0.000 0.000 0.245 148 D C -1.879 174.467 176.300 0.076 0.000 1.038 148 D CA -0.278 53.702 54.000 -0.032 0.000 1.038 148 D CB 1.786 42.508 40.800 -0.129 0.000 1.278 148 D HN 0.363 nan 8.370 nan 0.000 0.564 149 F N 1.345 121.229 119.950 -0.110 0.000 2.831 149 F HA 0.191 4.718 4.527 0.001 0.000 0.346 149 F C -0.835 174.913 175.800 -0.086 0.000 1.224 149 F CA -1.011 56.919 58.000 -0.117 0.000 1.048 149 F CB 1.048 39.948 39.000 -0.167 0.000 1.339 149 F HN 0.134 nan 8.300 nan 0.000 0.514 150 D N 7.846 128.052 120.400 -0.324 0.000 2.854 150 D HA -0.033 4.608 4.640 0.000 0.000 0.243 150 D C -1.862 174.308 176.300 -0.217 0.000 1.243 150 D CA -0.322 53.556 54.000 -0.204 0.000 0.883 150 D CB 0.908 41.610 40.800 -0.163 0.000 1.145 150 D HN 0.294 nan 8.370 nan 0.000 0.555 151 P HA 0.058 nan 4.420 nan 0.000 0.269 151 P C 0.522 177.788 177.300 -0.058 0.000 1.478 151 P CA -0.081 62.981 63.100 -0.063 0.000 1.045 151 P CB 0.138 31.832 31.700 -0.011 0.000 1.512 152 S N -0.777 114.884 115.700 -0.066 0.000 2.607 152 S HA 0.111 4.581 4.470 0.000 0.000 0.224 152 S C 0.846 175.409 174.600 -0.062 0.000 0.969 152 S CA -0.062 58.109 58.200 -0.048 0.000 0.927 152 S CB -0.321 62.862 63.200 -0.028 0.000 0.772 152 S HN 0.059 nan 8.310 nan 0.000 0.533 153 R N 0.075 120.526 120.500 -0.082 0.000 2.584 153 R HA 0.642 4.982 4.340 0.000 0.000 0.276 153 R C -0.672 175.575 176.300 -0.090 0.000 1.046 153 R CA -0.234 55.814 56.100 -0.086 0.000 0.906 153 R CB 1.977 32.219 30.300 -0.098 0.000 1.215 153 R HN 0.281 nan 8.270 nan 0.000 0.449 154 A N 4.162 126.924 122.820 -0.098 0.000 2.448 154 A HA 0.507 4.827 4.320 0.000 0.000 0.239 154 A C 0.091 177.635 177.584 -0.066 0.000 1.080 154 A CA 0.123 52.094 52.037 -0.110 0.000 0.779 154 A CB 0.351 19.253 19.000 -0.164 0.000 1.026 154 A HN 0.763 nan 8.150 nan 0.000 0.499 155 M N 0.071 119.653 119.600 -0.030 0.000 2.682 155 M HA 0.603 5.083 4.480 0.000 0.000 0.272 155 M C -3.144 173.201 176.300 0.075 0.000 1.232 155 M CA -1.667 53.664 55.300 0.053 0.000 0.849 155 M CB 1.424 34.107 32.600 0.138 0.000 1.695 155 M HN 0.359 nan 8.290 nan 0.000 0.481 156 P HA 0.475 nan 4.420 nan 0.000 0.276 156 P C 0.396 177.729 177.300 0.055 0.000 1.244 156 P CA 0.827 63.951 63.100 0.039 0.000 0.801 156 P CB 1.231 32.948 31.700 0.028 0.000 1.006 157 A N 1.314 124.127 122.820 -0.012 0.000 2.617 157 A HA -0.322 3.998 4.320 0.000 0.000 0.236 157 A C 1.296 178.819 177.584 -0.103 0.000 0.514 157 A CA 1.888 53.871 52.037 -0.090 0.000 1.126 157 A CB -3.067 15.810 19.000 -0.206 0.000 1.393 157 A HN 0.551 nan 8.150 nan 0.000 0.693 158 Y N 2.130 122.457 120.300 0.044 0.000 2.506 158 Y HA 0.006 4.556 4.550 0.001 0.000 0.335 158 Y C 1.657 177.598 175.900 0.068 0.000 1.218 158 Y CA 0.178 58.313 58.100 0.059 0.000 1.260 158 Y CB -0.503 38.017 38.460 0.100 0.000 1.085 158 Y HN 0.541 nan 8.280 nan 0.000 0.495 159 N N 0.074 118.879 118.700 0.174 0.000 1.089 159 N HA -0.327 4.413 4.740 0.000 0.000 0.140 159 N C 1.187 176.776 175.510 0.132 0.000 0.342 159 N CA 2.262 55.389 53.050 0.128 0.000 0.862 159 N CB -1.059 37.594 38.487 0.276 0.000 1.330 159 N HN 0.495 nan 8.380 nan 0.000 1.241 160 W N 0.399 121.867 121.300 0.279 0.000 2.421 160 W HA 0.033 4.694 4.660 0.002 0.000 0.270 160 W C 2.462 179.074 176.519 0.155 0.000 1.233 160 W CA 0.388 57.868 57.345 0.226 0.000 1.226 160 W CB -0.458 29.068 29.460 0.109 0.000 1.121 160 W HN 0.331 nan 8.180 nan 0.000 0.579 161 M N 0.023 119.815 119.600 0.320 0.000 2.296 161 M HA -0.110 4.370 4.480 0.000 0.000 0.265 161 M C 1.741 178.164 176.300 0.205 0.000 1.064 161 M CA 1.844 57.282 55.300 0.230 0.000 1.109 161 M CB -0.893 31.834 32.600 0.211 0.000 1.396 161 M HN -0.216 nan 8.290 nan 0.000 0.430 162 T N -0.439 114.231 114.554 0.193 0.000 2.857 162 T HA -0.038 4.312 4.350 0.000 0.000 0.266 162 T C 1.822 176.586 174.700 0.107 0.000 1.048 162 T CA 1.452 63.627 62.100 0.123 0.000 1.139 162 T CB -0.301 68.611 68.868 0.073 0.000 0.874 162 T HN 0.232 nan 8.240 nan 0.000 0.455 163 V N 1.937 121.935 119.914 0.140 0.000 2.295 163 V HA -0.179 3.941 4.120 0.000 0.000 0.246 163 V C 2.894 179.101 176.094 0.189 0.000 1.049 163 V CA 1.775 64.178 62.300 0.173 0.000 1.024 163 V CB -1.171 30.825 31.823 0.288 0.000 0.648 163 V HN 0.515 nan 8.190 nan 0.000 0.447 164 A N -0.726 122.221 122.820 0.213 0.000 2.019 164 A HA -0.174 4.146 4.320 0.000 0.000 0.219 164 A C 2.268 179.926 177.584 0.123 0.000 1.164 164 A CA 1.439 53.581 52.037 0.175 0.000 0.644 164 A CB -0.308 18.798 19.000 0.177 0.000 0.805 164 A HN 0.465 nan 8.150 nan 0.000 0.449 165 K N -0.339 120.125 120.400 0.106 0.000 2.186 165 K HA 0.043 4.363 4.320 0.000 0.000 0.202 165 K C 2.209 178.833 176.600 0.040 0.000 1.052 165 K CA 1.067 57.392 56.287 0.063 0.000 0.965 165 K CB -0.305 32.236 32.500 0.068 0.000 0.746 165 K HN 0.411 nan 8.250 nan 0.000 0.457 166 S N 1.381 117.114 115.700 0.056 0.000 2.356 166 S HA -0.133 4.337 4.470 0.000 0.000 0.223 166 S C 2.119 176.758 174.600 0.064 0.000 1.032 166 S CA 1.335 59.563 58.200 0.047 0.000 1.005 166 S CB -0.166 63.068 63.200 0.056 0.000 0.867 166 S HN 0.428 nan 8.310 nan 0.000 0.449 167 A N 1.334 124.210 122.820 0.093 0.000 1.933 167 A HA -0.008 4.312 4.320 0.000 0.000 0.218 167 A C 2.075 179.708 177.584 0.081 0.000 1.175 167 A CA 1.041 53.142 52.037 0.107 0.000 0.628 167 A CB -0.705 18.377 19.000 0.137 0.000 0.814 167 A HN 0.473 nan 8.150 nan 0.000 0.444 168 L N -0.318 120.932 121.223 0.045 0.000 2.083 168 L HA -0.192 4.148 4.340 0.000 0.000 0.209 168 L C 2.285 179.117 176.870 -0.064 0.000 1.083 168 L CA 2.040 56.861 54.840 -0.031 0.000 0.752 168 L CB -0.492 41.513 42.059 -0.090 0.000 0.899 168 L HN 0.551 nan 8.230 nan 0.000 0.433 169 E N -1.357 118.822 120.200 -0.035 0.000 2.274 169 E HA -0.170 4.180 4.350 0.000 0.000 0.194 169 E C 2.159 178.764 176.600 0.008 0.000 0.996 169 E CA 0.971 57.343 56.400 -0.047 0.000 0.840 169 E CB 0.128 29.808 29.700 -0.034 0.000 0.772 169 E HN 0.314 nan 8.360 nan 0.000 0.491 170 S N 0.068 115.807 115.700 0.065 0.000 2.388 170 S HA -0.073 4.398 4.470 0.000 0.000 0.223 170 S C 2.092 176.836 174.600 0.240 0.000 1.034 170 S CA 0.351 58.635 58.200 0.141 0.000 0.963 170 S CB 0.072 63.376 63.200 0.174 0.000 0.827 170 S HN 0.046 nan 8.310 nan 0.000 0.481 171 V N 2.859 122.892 119.914 0.197 0.000 2.332 171 V HA -0.188 3.932 4.120 0.000 0.000 0.248 171 V C 2.401 178.641 176.094 0.243 0.000 1.055 171 V CA 2.159 64.604 62.300 0.241 0.000 1.038 171 V CB -1.099 30.820 31.823 0.160 0.000 0.651 171 V HN 0.578 nan 8.190 nan 0.000 0.450 172 N N 0.329 119.109 118.700 0.134 0.000 2.137 172 N HA -0.220 4.520 4.740 0.000 0.000 0.190 172 N C 1.933 177.501 175.510 0.097 0.000 1.017 172 N CA 1.745 54.879 53.050 0.139 0.000 0.859 172 N CB -0.209 38.252 38.487 -0.044 0.000 1.002 172 N HN 0.422 nan 8.380 nan 0.000 0.428 173 R N -1.493 119.017 120.500 0.017 0.000 2.090 173 R HA -0.010 4.330 4.340 0.000 0.000 0.228 173 R C 1.770 177.955 176.300 -0.192 0.000 1.110 173 R CA 1.229 57.259 56.100 -0.117 0.000 0.973 173 R CB -0.283 29.878 30.300 -0.231 0.000 0.869 173 R HN 0.266 nan 8.270 nan 0.000 0.440 174 F N -0.224 119.752 119.950 0.044 0.000 2.163 174 F HA -0.143 4.384 4.527 0.000 0.000 0.297 174 F C 2.328 178.150 175.800 0.036 0.000 1.094 174 F CA 0.856 58.878 58.000 0.037 0.000 1.290 174 F CB -0.599 38.420 39.000 0.033 0.000 1.017 174 F HN -0.234 nan 8.300 nan 0.000 0.483 175 V N -0.012 120.025 119.914 0.206 0.000 2.490 175 V HA -0.316 3.804 4.120 0.000 0.000 0.250 175 V C 2.532 178.671 176.094 0.076 0.000 1.061 175 V CA 1.728 64.093 62.300 0.108 0.000 1.064 175 V CB -1.206 30.662 31.823 0.075 0.000 0.670 175 V HN 0.363 nan 8.190 nan 0.000 0.461 176 A N -0.652 122.210 122.820 0.070 0.000 1.972 176 A HA -0.219 4.101 4.320 0.000 0.000 0.219 176 A C 2.399 180.005 177.584 0.037 0.000 1.169 176 A CA 1.642 53.704 52.037 0.042 0.000 0.635 176 A CB -0.476 18.536 19.000 0.020 0.000 0.810 176 A HN 0.471 nan 8.150 nan 0.000 0.446 177 R N -0.518 120.002 120.500 0.034 0.000 2.066 177 R HA -0.102 4.238 4.340 0.000 0.000 0.232 177 R C 2.030 178.377 176.300 0.078 0.000 1.131 177 R CA 1.456 57.580 56.100 0.041 0.000 0.955 177 R CB -0.194 30.139 30.300 0.056 0.000 0.851 177 R HN 0.536 nan 8.270 nan 0.000 0.432 178 E N 0.265 120.528 120.200 0.105 0.000 2.106 178 E HA -0.131 4.219 4.350 0.000 0.000 0.192 178 E C 1.883 178.598 176.600 0.192 0.000 0.984 178 E CA 1.173 57.655 56.400 0.137 0.000 0.806 178 E CB -0.203 29.568 29.700 0.120 0.000 0.750 178 E HN 0.318 nan 8.360 nan 0.000 0.458 179 A N 1.392 124.285 122.820 0.122 0.000 1.930 179 A HA -0.037 4.283 4.320 0.000 0.000 0.217 179 A C 2.512 180.212 177.584 0.192 0.000 1.175 179 A CA 1.675 53.788 52.037 0.127 0.000 0.627 179 A CB -1.090 17.925 19.000 0.025 0.000 0.815 179 A HN 0.329 nan 8.150 nan 0.000 0.443 180 G N 0.147 109.017 108.800 0.118 0.000 2.475 180 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 180 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 180 G C 1.536 176.479 174.900 0.072 0.000 1.125 180 G CA 1.084 46.233 45.100 0.082 0.000 0.755 180 G HN 0.627 nan 8.290 nan 0.000 0.565 181 K N -0.598 119.845 120.400 0.072 0.000 2.283 181 K HA -0.042 4.278 4.320 0.000 0.000 0.202 181 K C 1.279 177.781 176.600 -0.164 0.000 1.048 181 K CA 0.728 56.975 56.287 -0.067 0.000 0.948 181 K CB -0.091 32.331 32.500 -0.130 0.000 0.742 181 K HN 0.502 nan 8.250 nan 0.000 0.458 182 Y N 0.057 120.353 120.300 -0.007 0.000 2.468 182 Y HA 0.192 4.742 4.550 0.000 0.000 0.268 182 Y C 1.416 177.309 175.900 -0.011 0.000 1.177 182 Y CA 0.057 58.152 58.100 -0.009 0.000 1.265 182 Y CB 0.483 38.936 38.460 -0.011 0.000 1.103 182 Y HN 0.223 nan 8.280 nan 0.000 0.522 183 G N 0.249 109.118 108.800 0.115 0.000 2.155 183 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 183 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 183 G C -0.112 174.824 174.900 0.061 0.000 0.983 183 G CA 0.341 45.479 45.100 0.065 0.000 0.676 183 G HN 0.155 nan 8.290 nan 0.000 0.528 184 V N 0.378 120.343 119.914 0.084 0.000 2.481 184 V HA 0.605 4.725 4.120 0.000 0.000 0.286 184 V C 0.938 177.052 176.094 0.035 0.000 1.042 184 V CA -0.735 61.591 62.300 0.044 0.000 0.928 184 V CB 1.531 33.364 31.823 0.016 0.000 0.986 184 V HN 0.392 nan 8.190 nan 0.000 0.462 185 R N 1.972 122.486 120.500 0.024 0.000 2.500 185 R HA 0.633 4.973 4.340 0.000 0.000 0.277 185 R C -0.170 176.151 176.300 0.036 0.000 1.026 185 R CA -0.089 56.029 56.100 0.029 0.000 1.058 185 R CB 1.427 31.743 30.300 0.028 0.000 1.078 185 R HN 0.760 nan 8.270 nan 0.000 0.509 186 S N 1.581 117.313 115.700 0.054 0.000 2.736 186 S HA 0.508 4.978 4.470 0.000 0.000 0.285 186 S C -1.399 173.267 174.600 0.111 0.000 1.163 186 S CA -0.806 57.453 58.200 0.099 0.000 1.025 186 S CB 0.500 63.764 63.200 0.105 0.000 1.030 186 S HN 0.686 nan 8.310 nan 0.000 0.486 187 N N 2.280 121.049 118.700 0.115 0.000 2.571 187 N HA 0.724 5.464 4.740 0.000 0.000 0.273 187 N C -1.864 173.650 175.510 0.006 0.000 1.340 187 N CA -0.778 52.299 53.050 0.045 0.000 0.789 187 N CB 0.951 39.454 38.487 0.026 0.000 1.514 187 N HN 0.372 nan 8.380 nan 0.000 0.499 188 L N 0.569 121.747 121.223 -0.075 0.000 2.303 188 L HA 0.674 5.014 4.340 0.000 0.000 0.266 188 L C -0.922 175.867 176.870 -0.136 0.000 1.011 188 L CA -0.976 53.783 54.840 -0.136 0.000 0.818 188 L CB 1.888 43.823 42.059 -0.207 0.000 1.326 188 L HN 0.325 nan 8.230 nan 0.000 0.435 189 V N 1.035 120.874 119.914 -0.125 0.000 2.444 189 V HA 0.742 4.862 4.120 0.000 0.000 0.294 189 V C -0.138 175.861 176.094 -0.158 0.000 1.022 189 V CA -0.964 61.254 62.300 -0.136 0.000 0.850 189 V CB 1.559 33.357 31.823 -0.042 0.000 0.992 189 V HN 0.835 nan 8.190 nan 0.000 0.426 190 A N 4.078 126.726 122.820 -0.287 0.000 2.260 190 A HA 0.855 5.175 4.320 0.000 0.000 0.312 190 A C 0.336 177.851 177.584 -0.115 0.000 1.321 190 A CA -0.093 51.783 52.037 -0.267 0.000 0.928 190 A CB 0.481 19.103 19.000 -0.631 0.000 1.158 190 A HN 1.239 nan 8.150 nan 0.000 0.542 191 A N 2.428 125.254 122.820 0.010 0.000 2.295 191 A HA 0.776 5.096 4.320 0.000 0.000 0.318 191 A C 0.812 178.361 177.584 -0.057 0.000 1.134 191 A CA 0.062 52.130 52.037 0.053 0.000 0.827 191 A CB 0.504 19.583 19.000 0.132 0.000 1.136 191 A HN 1.440 nan 8.150 nan 0.000 0.493 192 G N 0.122 108.640 108.800 -0.471 0.000 2.651 192 G HA2 0.501 4.461 3.960 0.000 0.000 0.260 192 G HA3 0.501 4.461 3.960 0.000 0.000 0.260 192 G C -2.673 171.931 174.900 -0.493 0.000 1.216 192 G CA -1.207 43.118 45.100 -1.291 0.000 0.913 192 G HN 0.548 nan 8.290 nan 0.000 0.535 193 P HA 0.202 nan 4.420 nan 0.000 0.267 193 P C -0.590 176.816 177.300 0.177 0.000 1.205 193 P CA -0.015 62.965 63.100 -0.200 0.000 0.765 193 P CB 0.766 32.327 31.700 -0.233 0.000 0.828 194 I N 3.819 124.432 120.570 0.071 0.000 2.509 194 I HA 0.258 4.428 4.170 0.000 0.000 0.293 194 I C 0.831 176.946 176.117 -0.003 0.000 1.020 194 I CA -0.952 60.379 61.300 0.052 0.000 1.088 194 I CB 1.864 39.889 38.000 0.041 0.000 1.267 194 I HN 0.176 nan 8.210 nan 0.000 0.430 195 R N 3.776 124.263 120.500 -0.022 0.000 3.247 195 R HA 0.180 4.520 4.340 0.000 0.000 0.212 195 R C 0.119 176.407 176.300 -0.021 0.000 1.604 195 R CA -0.040 56.047 56.100 -0.022 0.000 1.279 195 R CB -0.406 29.877 30.300 -0.027 0.000 1.277 195 R HN 0.534 nan 8.270 nan 0.000 0.669 196 T N 1.540 116.088 114.554 -0.010 0.000 2.824 196 T HA 0.155 4.505 4.350 0.000 0.000 0.277 196 T C 1.932 176.633 174.700 0.001 0.000 0.975 196 T CA -0.647 61.456 62.100 0.004 0.000 0.966 196 T CB 0.944 69.820 68.868 0.013 0.000 1.054 196 T HN 0.316 nan 8.240 nan 0.000 0.533 197 L N 1.307 122.534 121.223 0.007 0.000 1.971 197 L HA -0.169 4.171 4.340 0.000 0.000 0.215 197 L C 2.754 179.628 176.870 0.007 0.000 1.072 197 L CA 2.460 57.303 54.840 0.004 0.000 0.758 197 L CB -1.244 40.819 42.059 0.008 0.000 0.889 197 L HN 0.872 nan 8.230 nan 0.000 0.433 198 A N -0.622 122.208 122.820 0.017 0.000 1.903 198 A HA -0.303 4.017 4.320 0.000 0.000 0.219 198 A C 2.209 179.792 177.584 -0.003 0.000 1.191 198 A CA 2.197 54.244 52.037 0.017 0.000 0.638 198 A CB -0.549 18.468 19.000 0.029 0.000 0.823 198 A HN 0.456 nan 8.150 nan 0.000 0.451 199 M N -0.352 119.242 119.600 -0.010 0.000 2.175 199 M HA -0.108 4.372 4.480 0.000 0.000 0.264 199 M C 2.401 178.690 176.300 -0.018 0.000 1.063 199 M CA 1.671 56.958 55.300 -0.022 0.000 1.119 199 M CB -0.882 31.705 32.600 -0.021 0.000 1.377 199 M HN 0.506 nan 8.290 nan 0.000 0.415 200 S N 0.920 116.614 115.700 -0.011 0.000 2.353 200 S HA -0.133 4.337 4.470 0.000 0.000 0.222 200 S C 2.031 176.625 174.600 -0.010 0.000 1.035 200 S CA 1.488 59.682 58.200 -0.010 0.000 1.025 200 S CB -0.502 62.693 63.200 -0.009 0.000 0.902 200 S HN 0.598 nan 8.310 nan 0.000 0.440 201 A N 1.269 124.084 122.820 -0.008 0.000 1.958 201 A HA -0.174 4.146 4.320 0.000 0.000 0.221 201 A C 2.169 179.745 177.584 -0.014 0.000 1.178 201 A CA 1.899 53.932 52.037 -0.007 0.000 0.642 201 A CB -0.736 18.264 19.000 -0.001 0.000 0.816 201 A HN 0.594 nan 8.150 nan 0.000 0.453 202 I N -1.236 119.321 120.570 -0.023 0.000 2.333 202 I HA -0.057 4.113 4.170 0.000 0.000 0.246 202 I C 2.116 178.212 176.117 -0.035 0.000 1.106 202 I CA 1.729 63.007 61.300 -0.037 0.000 1.411 202 I CB -0.287 37.675 38.000 -0.063 0.000 1.082 202 I HN 0.102 nan 8.210 nan 0.000 0.420 203 V N 1.486 121.385 119.914 -0.026 0.000 2.759 203 V HA 0.018 4.138 4.120 0.000 0.000 0.256 203 V C 2.182 178.270 176.094 -0.009 0.000 1.080 203 V CA 1.778 64.069 62.300 -0.015 0.000 1.101 203 V CB -1.395 30.427 31.823 -0.002 0.000 0.698 203 V HN 0.550 nan 8.190 nan 0.000 0.477 204 G N -0.524 108.270 108.800 -0.010 0.000 2.776 204 G HA2 0.315 4.275 3.960 0.000 0.000 0.209 204 G HA3 0.315 4.275 3.960 0.000 0.000 0.209 204 G C 1.186 176.081 174.900 -0.007 0.000 1.145 204 G CA 0.406 45.502 45.100 -0.007 0.000 0.791 204 G HN 1.626 nan 8.290 nan 0.000 0.530 205 G N -1.394 107.399 108.800 -0.011 0.000 2.130 205 G HA2 0.046 4.006 3.960 0.000 0.000 0.216 205 G HA3 0.046 4.006 3.960 0.000 0.000 0.216 205 G C 1.025 175.919 174.900 -0.010 0.000 0.999 205 G CA 0.659 45.752 45.100 -0.011 0.000 0.686 205 G HN 1.074 nan 8.290 nan 0.000 0.515 206 A N -1.057 121.756 122.820 -0.013 0.000 2.072 206 A HA 0.545 4.865 4.320 0.000 0.000 0.216 206 A C 1.886 179.463 177.584 -0.012 0.000 1.156 206 A CA 1.671 53.703 52.037 -0.009 0.000 0.701 206 A CB -0.009 18.987 19.000 -0.006 0.000 0.816 206 A HN 0.918 nan 8.150 nan 0.000 0.458 207 L N -0.853 120.357 121.223 -0.022 0.000 2.700 207 L HA 0.431 4.771 4.340 0.000 0.000 0.234 207 L C 0.795 177.654 176.870 -0.019 0.000 1.156 207 L CA 1.050 55.875 54.840 -0.025 0.000 0.946 207 L CB -0.150 41.882 42.059 -0.046 0.000 1.216 207 L HN 0.566 nan 8.230 nan 0.000 0.493 208 G N -1.317 107.475 108.800 -0.014 0.000 2.539 208 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 208 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 208 G C 0.328 175.222 174.900 -0.011 0.000 1.258 208 G CA -0.350 44.744 45.100 -0.009 0.000 0.846 208 G HN -0.097 nan 8.290 nan 0.000 0.647 209 E N 0.262 120.458 120.200 -0.006 0.000 2.028 209 E HA -0.094 4.256 4.350 0.000 0.000 0.191 209 E C 2.363 178.959 176.600 -0.006 0.000 0.988 209 E CA 1.960 58.358 56.400 -0.005 0.000 0.799 209 E CB -0.042 29.658 29.700 -0.000 0.000 0.755 209 E HN 0.677 nan 8.360 nan 0.000 0.447 210 E N 0.539 120.736 120.200 -0.005 0.000 2.085 210 E HA -0.171 4.179 4.350 0.000 0.000 0.194 210 E C 1.980 178.572 176.600 -0.014 0.000 0.994 210 E CA 1.404 57.801 56.400 -0.005 0.000 0.801 210 E CB -0.255 29.444 29.700 -0.002 0.000 0.743 210 E HN 0.293 nan 8.360 nan 0.000 0.453 211 A N 0.923 123.729 122.820 -0.024 0.000 1.883 211 A HA -0.171 4.149 4.320 0.000 0.000 0.217 211 A C 2.483 180.036 177.584 -0.051 0.000 1.186 211 A CA 1.982 53.991 52.037 -0.048 0.000 0.624 211 A CB -1.483 17.481 19.000 -0.060 0.000 0.822 211 A HN 0.381 nan 8.150 nan 0.000 0.444 212 G N -0.657 108.121 108.800 -0.036 0.000 2.446 212 G HA2 -0.044 3.916 3.960 0.000 0.000 0.217 212 G HA3 -0.044 3.916 3.960 0.000 0.000 0.217 212 G C 1.746 176.640 174.900 -0.010 0.000 1.168 212 G CA 1.649 46.733 45.100 -0.027 0.000 0.771 212 G HN 0.891 nan 8.290 nan 0.000 0.551 213 A N 0.006 122.824 122.820 -0.003 0.000 1.930 213 A HA -0.019 4.301 4.320 0.000 0.000 0.217 213 A C 2.316 179.912 177.584 0.019 0.000 1.175 213 A CA 1.915 53.958 52.037 0.010 0.000 0.627 213 A CB -0.347 18.658 19.000 0.009 0.000 0.815 213 A HN 0.448 nan 8.150 nan 0.000 0.443 214 Q N -0.602 119.204 119.800 0.011 0.000 2.079 214 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 214 Q C 1.964 177.995 176.000 0.051 0.000 0.974 214 Q CA 1.309 57.128 55.803 0.026 0.000 0.840 214 Q CB -0.172 28.572 28.738 0.010 0.000 0.898 214 Q HN 0.611 nan 8.270 nan 0.000 0.430 215 I N 0.604 121.187 120.570 0.021 0.000 2.226 215 I HA -0.283 3.887 4.170 0.000 0.000 0.245 215 I C 2.435 178.605 176.117 0.088 0.000 1.100 215 I CA 1.522 62.852 61.300 0.050 0.000 1.374 215 I CB -1.112 36.873 38.000 -0.025 0.000 1.057 215 I HN 0.378 nan 8.210 nan 0.000 0.413 216 Q N 1.019 120.853 119.800 0.057 0.000 2.135 216 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 216 Q C 2.305 178.359 176.000 0.089 0.000 0.981 216 Q CA 1.598 57.440 55.803 0.065 0.000 0.856 216 Q CB -0.087 28.676 28.738 0.042 0.000 0.902 216 Q HN 0.474 nan 8.270 nan 0.000 0.425 217 L N 0.012 121.287 121.223 0.088 0.000 2.179 217 L HA -0.068 4.272 4.340 0.000 0.000 0.208 217 L C 2.277 179.232 176.870 0.142 0.000 1.096 217 L CA 0.338 55.237 54.840 0.097 0.000 0.779 217 L CB -0.204 41.899 42.059 0.074 0.000 0.922 217 L HN 0.405 nan 8.230 nan 0.000 0.443 218 L N -0.254 121.076 121.223 0.180 0.000 2.027 218 L HA -0.243 4.097 4.340 0.000 0.000 0.206 218 L C 2.350 179.426 176.870 0.343 0.000 1.074 218 L CA 1.704 56.705 54.840 0.269 0.000 0.745 218 L CB -0.184 42.076 42.059 0.334 0.000 0.898 218 L HN 0.356 nan 8.230 nan 0.000 0.433 219 E N -0.103 120.258 120.200 0.268 0.000 2.070 219 E HA -0.283 4.067 4.350 0.000 0.000 0.197 219 E C 1.928 178.705 176.600 0.295 0.000 1.004 219 E CA 2.117 58.672 56.400 0.258 0.000 0.805 219 E CB 0.074 29.876 29.700 0.171 0.000 0.744 219 E HN 0.654 nan 8.360 nan 0.000 0.451 220 E N -0.901 119.429 120.200 0.217 0.000 2.158 220 E HA -0.062 4.288 4.350 0.000 0.000 0.191 220 E C 2.198 178.912 176.600 0.190 0.000 0.982 220 E CA 0.700 57.212 56.400 0.187 0.000 0.823 220 E CB -0.121 29.652 29.700 0.123 0.000 0.766 220 E HN 0.285 nan 8.360 nan 0.000 0.468 221 G N 1.598 110.507 108.800 0.182 0.000 2.422 221 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 221 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 221 G C 1.138 176.116 174.900 0.129 0.000 1.146 221 G CA 0.340 45.510 45.100 0.117 0.000 0.769 221 G HN 0.264 nan 8.290 nan 0.000 0.547 222 W N 1.414 122.742 121.300 0.047 0.000 2.315 222 W HA -0.173 4.487 4.660 0.000 0.000 0.323 222 W C 2.181 178.754 176.519 0.089 0.000 1.233 222 W CA 2.097 59.456 57.345 0.023 0.000 1.267 222 W CB -0.568 28.894 29.460 0.003 0.000 1.160 222 W HN 0.424 nan 8.180 nan 0.000 0.474 223 D N -0.711 119.962 120.400 0.456 0.000 2.178 223 D HA -0.204 4.436 4.640 0.000 0.000 0.202 223 D C 2.184 178.596 176.300 0.186 0.000 0.974 223 D CA 1.502 55.713 54.000 0.351 0.000 0.841 223 D CB -0.184 40.803 40.800 0.312 0.000 0.953 223 D HN 0.188 nan 8.370 nan 0.000 0.478 224 Q N -0.176 119.702 119.800 0.129 0.000 2.030 224 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 224 Q C 2.450 178.465 176.000 0.026 0.000 0.986 224 Q CA 1.159 57.001 55.803 0.065 0.000 0.843 224 Q CB -0.108 28.655 28.738 0.043 0.000 0.904 224 Q HN 0.261 nan 8.270 nan 0.000 0.420 225 R N 0.456 120.943 120.500 -0.022 0.000 2.096 225 R HA -0.012 4.328 4.340 0.000 0.000 0.235 225 R C 0.614 176.873 176.300 -0.068 0.000 1.127 225 R CA 0.649 56.694 56.100 -0.091 0.000 0.968 225 R CB -0.233 29.936 30.300 -0.218 0.000 0.861 225 R HN 0.115 nan 8.270 nan 0.000 0.440 226 A N 1.695 124.512 122.820 -0.005 0.000 2.505 226 A HA 0.108 4.428 4.320 0.000 0.000 0.271 226 A C -1.780 175.845 177.584 0.069 0.000 1.112 226 A CA -0.988 51.090 52.037 0.067 0.000 0.781 226 A CB 0.135 19.277 19.000 0.238 0.000 1.059 226 A HN 0.081 nan 8.150 nan 0.000 0.508 227 P HA -0.142 nan 4.420 nan 0.000 0.221 227 P C 0.881 178.217 177.300 0.059 0.000 1.145 227 P CA 1.132 64.251 63.100 0.032 0.000 0.795 227 P CB -0.010 31.696 31.700 0.009 0.000 0.775 228 I N -6.405 114.223 120.570 0.095 0.000 3.974 228 I HA 0.491 4.661 4.170 0.000 0.000 0.334 228 I C 0.629 176.826 176.117 0.133 0.000 1.437 228 I CA -0.299 61.062 61.300 0.102 0.000 1.113 228 I CB -0.284 37.777 38.000 0.102 0.000 1.063 228 I HN -0.068 nan 8.210 nan 0.000 0.400 229 G N 1.424 110.326 108.800 0.171 0.000 2.795 229 G HA2 -0.252 3.708 3.960 0.000 0.000 0.664 229 G HA3 -0.252 3.708 3.960 0.000 0.000 0.664 229 G C -1.369 173.760 174.900 0.381 0.000 1.381 229 G CA -0.164 45.067 45.100 0.219 0.000 0.853 229 G HN 0.521 nan 8.290 nan 0.000 0.545 230 W N 1.656 123.039 121.300 0.138 0.000 3.326 230 W HA 0.511 5.171 4.660 -0.000 0.000 0.333 230 W C -1.122 175.446 176.519 0.081 0.000 1.108 230 W CA -0.852 56.582 57.345 0.148 0.000 1.245 230 W CB 1.882 31.519 29.460 0.296 0.000 1.331 230 W HN 0.707 nan 8.180 nan 0.000 0.464 231 N N 5.228 123.538 118.700 -0.649 0.000 2.527 231 N HA 0.179 4.919 4.740 0.000 0.000 0.236 231 N C 0.681 175.755 175.510 -0.727 0.000 0.999 231 N CA -0.228 52.520 53.050 -0.503 0.000 0.935 231 N CB 0.955 39.231 38.487 -0.352 0.000 1.132 231 N HN 0.429 nan 8.380 nan 0.000 0.511 232 M N 1.999 121.353 119.600 -0.410 0.000 2.629 232 M HA 0.009 4.489 4.480 0.000 0.000 0.257 232 M C 0.878 177.065 176.300 -0.189 0.000 1.071 232 M CA 1.260 56.425 55.300 -0.224 0.000 1.077 232 M CB -0.151 32.466 32.600 0.028 0.000 1.423 232 M HN 0.260 nan 8.290 nan 0.000 0.508 233 K N -0.243 120.033 120.400 -0.207 0.000 2.358 233 K HA 0.170 4.490 4.320 0.000 0.000 0.197 233 K C -0.292 176.194 176.600 -0.190 0.000 1.025 233 K CA 0.071 56.264 56.287 -0.156 0.000 1.104 233 K CB 0.303 32.740 32.500 -0.105 0.000 0.855 233 K HN 0.188 nan 8.250 nan 0.000 0.531 234 D N 0.640 120.881 120.400 -0.264 0.000 2.454 234 D HA 0.270 4.910 4.640 0.000 0.000 0.247 234 D C 0.287 176.397 176.300 -0.317 0.000 1.129 234 D CA -0.411 53.428 54.000 -0.268 0.000 0.877 234 D CB 1.457 42.114 40.800 -0.239 0.000 1.082 234 D HN 0.075 nan 8.370 nan 0.000 0.537 235 A N 2.860 125.470 122.820 -0.351 0.000 2.206 235 A HA -0.046 4.274 4.320 0.000 0.000 0.211 235 A C 2.092 179.576 177.584 -0.167 0.000 1.158 235 A CA 1.355 53.230 52.037 -0.269 0.000 0.761 235 A CB -0.641 18.163 19.000 -0.327 0.000 0.801 235 A HN 0.629 nan 8.150 nan 0.000 0.473 236 T N 0.742 115.194 114.554 -0.170 0.000 2.592 236 T HA -0.174 4.176 4.350 0.000 0.000 0.267 236 T C 0.045 174.738 174.700 -0.012 0.000 1.060 236 T CA 2.063 64.130 62.100 -0.054 0.000 1.167 236 T CB -1.276 67.590 68.868 -0.004 0.000 0.863 236 T HN 0.403 nan 8.240 nan 0.000 0.431 237 P HA -0.039 nan 4.420 nan 0.000 0.219 237 P C 1.906 179.254 177.300 0.081 0.000 1.146 237 P CA 1.363 64.475 63.100 0.021 0.000 0.808 237 P CB -0.486 31.213 31.700 -0.002 0.000 0.779 238 V N -0.509 119.456 119.914 0.085 0.000 2.407 238 V HA -0.042 4.078 4.120 0.000 0.000 0.245 238 V C 2.383 178.531 176.094 0.090 0.000 1.041 238 V CA 1.936 64.308 62.300 0.119 0.000 1.040 238 V CB -1.401 30.518 31.823 0.160 0.000 0.671 238 V HN 0.072 nan 8.190 nan 0.000 0.455 239 A N 0.799 123.668 122.820 0.082 0.000 1.884 239 A HA -0.272 4.048 4.320 0.000 0.000 0.219 239 A C 2.276 179.903 177.584 0.071 0.000 1.197 239 A CA 2.545 54.635 52.037 0.088 0.000 0.637 239 A CB -0.828 18.236 19.000 0.107 0.000 0.827 239 A HN 0.623 nan 8.150 nan 0.000 0.450 240 K N -0.951 119.487 120.400 0.062 0.000 2.103 240 K HA -0.139 4.181 4.320 0.000 0.000 0.207 240 K C 2.111 178.746 176.600 0.059 0.000 1.048 240 K CA 1.843 58.162 56.287 0.053 0.000 0.930 240 K CB -0.700 31.826 32.500 0.043 0.000 0.716 240 K HN 0.604 nan 8.250 nan 0.000 0.444 241 T N 1.395 115.990 114.554 0.069 0.000 2.737 241 T HA -0.091 4.259 4.350 0.000 0.000 0.265 241 T C 2.170 176.910 174.700 0.067 0.000 1.038 241 T CA 1.127 63.269 62.100 0.071 0.000 1.144 241 T CB -0.322 68.593 68.868 0.078 0.000 0.866 241 T HN -0.069 nan 8.240 nan 0.000 0.434 242 V N 1.071 121.025 119.914 0.067 0.000 2.332 242 V HA -0.240 3.880 4.120 0.000 0.000 0.248 242 V C 2.870 179.003 176.094 0.066 0.000 1.055 242 V CA 1.403 63.742 62.300 0.065 0.000 1.038 242 V CB -0.821 31.043 31.823 0.068 0.000 0.651 242 V HN 0.626 nan 8.190 nan 0.000 0.450 243 C N -0.114 119.224 119.300 0.064 0.000 2.413 243 C HA -0.127 4.333 4.460 0.000 0.000 0.276 243 C C 3.075 178.113 174.990 0.081 0.000 1.248 243 C CA 0.833 59.890 59.018 0.065 0.000 1.742 243 C CB -1.335 26.438 27.740 0.055 0.000 2.017 243 C HN 0.653 nan 8.230 nan 0.000 0.481 244 A N 0.058 122.927 122.820 0.082 0.000 1.908 244 A HA -0.147 4.173 4.320 0.000 0.000 0.218 244 A C 2.117 179.773 177.584 0.121 0.000 1.181 244 A CA 1.531 53.631 52.037 0.105 0.000 0.627 244 A CB -0.667 18.385 19.000 0.086 0.000 0.818 244 A HN 0.624 nan 8.150 nan 0.000 0.445 245 L N -0.853 120.425 121.223 0.092 0.000 2.131 245 L HA -0.109 4.231 4.340 0.000 0.000 0.210 245 L C 2.283 179.199 176.870 0.077 0.000 1.092 245 L CA 0.768 55.657 54.840 0.082 0.000 0.759 245 L CB -0.307 41.791 42.059 0.065 0.000 0.903 245 L HN 0.385 nan 8.230 nan 0.000 0.435 246 L N -0.903 120.366 121.223 0.076 0.000 2.478 246 L HA -0.038 4.302 4.340 0.000 0.000 0.223 246 L C 1.737 178.647 176.870 0.067 0.000 1.140 246 L CA -0.017 54.861 54.840 0.063 0.000 0.842 246 L CB -0.142 41.951 42.059 0.057 0.000 0.953 246 L HN 0.341 nan 8.230 nan 0.000 0.452 247 S N -1.976 113.784 115.700 0.101 0.000 2.623 247 S HA 0.137 4.607 4.470 0.000 0.000 0.278 247 S C 0.496 175.132 174.600 0.060 0.000 1.148 247 S CA -0.650 57.624 58.200 0.124 0.000 1.028 247 S CB 0.768 64.124 63.200 0.261 0.000 1.145 247 S HN 0.047 nan 8.310 nan 0.000 0.523 248 D N -0.740 119.640 120.400 -0.035 0.000 2.388 248 D HA 0.194 4.834 4.640 0.000 0.000 0.221 248 D C -0.160 175.854 176.300 -0.478 0.000 1.133 248 D CA 0.168 54.000 54.000 -0.280 0.000 0.831 248 D CB -0.182 40.361 40.800 -0.427 0.000 0.962 248 D HN 0.614 nan 8.370 nan 0.000 0.502 249 W N -0.149 121.162 121.300 0.018 0.000 3.177 249 W HA 0.180 4.839 4.660 -0.000 0.000 0.309 249 W C 0.566 177.098 176.519 0.021 0.000 1.224 249 W CA -0.217 57.139 57.345 0.019 0.000 1.718 249 W CB 0.812 30.284 29.460 0.020 0.000 1.078 249 W HN -0.153 nan 8.180 nan 0.000 0.618 250 L N 2.517 123.843 121.223 0.171 0.000 2.892 250 L HA 0.271 4.611 4.340 0.000 0.000 0.251 250 L C -1.393 175.505 176.870 0.047 0.000 1.339 250 L CA -1.560 53.347 54.840 0.112 0.000 0.900 250 L CB -0.197 41.931 42.059 0.115 0.000 1.246 250 L HN -0.147 nan 8.230 nan 0.000 0.524 251 P HA -0.002 nan 4.420 nan 0.000 0.229 251 P C 0.779 178.077 177.300 -0.004 0.000 1.160 251 P CA 0.520 63.607 63.100 -0.021 0.000 0.777 251 P CB 0.750 32.409 31.700 -0.069 0.000 0.814 252 A N -0.241 122.585 122.820 0.011 0.000 2.574 252 A HA 0.304 4.624 4.320 0.000 0.000 0.283 252 A C 0.653 178.249 177.584 0.019 0.000 1.270 252 A CA 0.046 52.090 52.037 0.012 0.000 0.945 252 A CB -0.458 18.549 19.000 0.013 0.000 1.127 252 A HN 0.237 nan 8.150 nan 0.000 0.522 253 T N 0.076 114.645 114.554 0.025 0.000 2.840 253 T HA 0.628 4.978 4.350 0.000 0.000 0.287 253 T C -0.412 174.304 174.700 0.026 0.000 0.991 253 T CA 0.283 62.400 62.100 0.028 0.000 0.964 253 T CB 1.050 69.941 68.868 0.038 0.000 0.954 253 T HN 0.374 nan 8.240 nan 0.000 0.438 254 T N 0.432 114.998 114.554 0.020 0.000 2.816 254 T HA 0.680 5.030 4.350 0.000 0.000 0.299 254 T C 0.934 175.642 174.700 0.012 0.000 1.230 254 T CA -0.274 61.839 62.100 0.021 0.000 1.007 254 T CB 0.978 69.858 68.868 0.021 0.000 1.289 254 T HN 1.651 nan 8.240 nan 0.000 0.508 255 G N 0.756 109.566 108.800 0.017 0.000 2.321 255 G HA2 -0.165 3.795 3.960 0.000 0.000 0.287 255 G HA3 -0.165 3.795 3.960 0.000 0.000 0.287 255 G C -0.291 174.604 174.900 -0.009 0.000 1.018 255 G CA 0.605 45.706 45.100 0.002 0.000 0.855 255 G HN 0.943 nan 8.290 nan 0.000 0.507 256 D N -0.996 119.403 120.400 -0.003 0.000 2.497 256 D HA 0.722 5.362 4.640 0.000 0.000 0.243 256 D C 0.279 176.555 176.300 -0.040 0.000 1.039 256 D CA -0.590 53.406 54.000 -0.007 0.000 1.052 256 D CB 1.427 42.235 40.800 0.013 0.000 1.344 256 D HN 0.108 nan 8.370 nan 0.000 0.553 257 I N 1.531 122.070 120.570 -0.053 0.000 2.436 257 I HA 0.353 4.523 4.170 0.000 0.000 0.289 257 I C -0.491 175.509 176.117 -0.194 0.000 1.010 257 I CA -0.696 60.495 61.300 -0.182 0.000 1.098 257 I CB 1.926 39.760 38.000 -0.276 0.000 1.266 257 I HN 0.143 nan 8.210 nan 0.000 0.434 258 I N 6.338 126.761 120.570 -0.245 0.000 2.339 258 I HA 0.261 4.431 4.170 0.000 0.000 0.290 258 I C -0.843 175.085 176.117 -0.315 0.000 0.994 258 I CA -0.207 61.014 61.300 -0.132 0.000 1.191 258 I CB 0.772 38.759 38.000 -0.022 0.000 1.343 258 I HN 0.295 nan 8.210 nan 0.000 0.458 259 Y N 5.512 125.787 120.300 -0.041 0.000 2.404 259 Y HA 0.528 5.078 4.550 0.000 0.000 0.344 259 Y C 0.613 176.521 175.900 0.013 0.000 0.995 259 Y CA -0.563 57.479 58.100 -0.097 0.000 1.201 259 Y CB 1.129 39.453 38.460 -0.227 0.000 1.151 259 Y HN 0.590 nan 8.280 nan 0.000 0.517 260 A N 3.338 126.209 122.820 0.084 0.000 3.047 260 A HA 0.366 4.686 4.320 0.000 0.000 0.337 260 A C -0.149 177.544 177.584 0.182 0.000 1.143 260 A CA -0.451 51.688 52.037 0.171 0.000 0.905 260 A CB -0.400 18.693 19.000 0.155 0.000 1.088 260 A HN 0.755 nan 8.150 nan 0.000 0.488 261 D N -0.166 120.335 120.400 0.169 0.000 2.672 261 D HA 0.204 4.844 4.640 0.000 0.000 0.287 261 D C 0.830 177.225 176.300 0.158 0.000 1.559 261 D CA 0.525 54.472 54.000 -0.087 0.000 0.796 261 D CB -0.490 40.362 40.800 0.088 0.000 1.181 261 D HN 1.094 nan 8.370 nan 0.000 0.458 262 G N 0.215 109.241 108.800 0.378 0.000 2.162 262 G HA2 -0.111 3.849 3.960 0.000 0.000 0.260 262 G HA3 -0.111 3.849 3.960 0.000 0.000 0.260 262 G C 1.268 176.294 174.900 0.210 0.000 0.976 262 G CA 0.728 46.064 45.100 0.393 0.000 0.655 262 G HN 1.494 nan 8.290 nan 0.000 0.533 263 G N -1.083 107.815 108.800 0.165 0.000 2.157 263 G HA2 0.106 4.066 3.960 0.000 0.000 0.248 263 G HA3 0.106 4.066 3.960 0.000 0.000 0.248 263 G C 1.720 176.592 174.900 -0.046 0.000 0.979 263 G CA 1.275 46.417 45.100 0.071 0.000 0.650 263 G HN 2.064 nan 8.290 nan 0.000 0.529 264 A N 0.919 123.683 122.820 -0.093 0.000 1.892 264 A HA -0.151 4.169 4.320 0.000 0.000 0.218 264 A C 2.059 179.422 177.584 -0.370 0.000 1.188 264 A CA 2.477 54.293 52.037 -0.368 0.000 0.631 264 A CB -0.882 17.546 19.000 -0.954 0.000 0.822 264 A HN 1.526 nan 8.150 nan 0.000 0.447 265 H N 0.262 119.079 119.070 -0.422 0.000 2.543 265 H HA -0.067 4.489 4.556 0.000 0.000 0.286 265 H C 1.444 176.574 175.328 -0.328 0.000 1.037 265 H CA 1.861 57.667 56.048 -0.402 0.000 1.250 265 H CB -1.062 28.451 29.762 -0.415 0.000 1.373 265 H HN 0.515 nan 8.280 nan 0.000 0.580 266 T N -2.138 112.077 114.554 -0.564 0.000 3.086 266 T HA 0.130 4.480 4.350 0.000 0.000 0.250 266 T C 0.485 175.006 174.700 -0.300 0.000 1.074 266 T CA -0.396 61.395 62.100 -0.516 0.000 0.988 266 T CB 0.349 68.944 68.868 -0.455 0.000 0.988 266 T HN 0.160 nan 8.240 nan 0.000 0.530 267 Q N 0.436 120.082 119.800 -0.256 0.000 2.342 267 Q HA 0.476 4.817 4.340 0.000 0.000 0.267 267 Q C 0.283 176.173 176.000 -0.185 0.000 1.038 267 Q CA -0.749 54.941 55.803 -0.189 0.000 0.832 267 Q CB 2.451 31.092 28.738 -0.160 0.000 1.323 267 Q HN 0.097 nan 8.270 nan 0.000 0.448 268 L N 2.226 123.362 121.223 -0.145 0.000 2.068 268 L HA 0.063 4.403 4.340 0.000 0.000 0.204 268 L C 0.226 177.026 176.870 -0.118 0.000 1.076 268 L CA 1.791 56.554 54.840 -0.129 0.000 0.753 268 L CB 0.063 42.062 42.059 -0.101 0.000 0.910 268 L HN 0.684 nan 8.230 nan 0.000 0.439 269 L N 0.000 121.164 121.223 -0.099 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 269 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502