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 2b37_1_E DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTXXXXX DATA SEQUENCE XXXGALGEEA 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 0.000 174.710 174.700 0.017 0.000 1.109 2 T CA 0.000 62.113 62.100 0.021 0.000 1.349 2 T CB 0.000 68.890 68.868 0.037 0.000 0.612 3 G N -0.038 108.776 108.800 0.024 0.000 2.417 3 G HA2 0.571 4.531 3.960 -0.000 0.000 0.334 3 G HA3 0.571 4.531 3.960 -0.000 0.000 0.334 3 G C 0.695 175.618 174.900 0.039 0.000 1.150 3 G CA -0.755 44.358 45.100 0.022 0.000 0.923 3 G HN 0.719 nan 8.290 nan 0.000 0.485 4 L N 0.473 121.717 121.223 0.034 0.000 2.187 4 L HA 0.071 4.411 4.340 -0.000 0.000 0.213 4 L C 0.493 177.421 176.870 0.097 0.000 1.100 4 L CA 1.447 56.325 54.840 0.062 0.000 0.765 4 L CB -0.141 41.939 42.059 0.035 0.000 0.904 4 L HN 0.273 nan 8.230 nan 0.000 0.437 5 L N 0.844 122.106 121.223 0.066 0.000 2.839 5 L HA 0.351 4.691 4.340 -0.000 0.000 0.259 5 L C -0.699 176.197 176.870 0.043 0.000 1.369 5 L CA -0.485 54.392 54.840 0.061 0.000 0.845 5 L CB 0.323 42.410 42.059 0.048 0.000 1.181 5 L HN -0.036 nan 8.230 nan 0.000 0.529 6 D N 0.550 120.979 120.400 0.048 0.000 2.277 6 D HA 0.498 5.138 4.640 -0.000 0.000 0.249 6 D C 1.278 177.595 176.300 0.028 0.000 1.134 6 D CA 0.875 54.896 54.000 0.035 0.000 0.863 6 D CB 1.335 42.158 40.800 0.038 0.000 1.143 6 D HN 0.516 nan 8.370 nan 0.000 0.458 7 G N 3.350 112.161 108.800 0.019 0.000 2.179 7 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 7 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 7 G C 0.240 175.148 174.900 0.014 0.000 1.010 7 G CA 0.197 45.306 45.100 0.015 0.000 0.736 7 G HN 0.508 nan 8.290 nan 0.000 0.513 8 K N 0.096 120.506 120.400 0.016 0.000 2.183 8 K HA 0.415 4.735 4.320 -0.000 0.000 0.274 8 K C 0.482 177.087 176.600 0.009 0.000 1.009 8 K CA -0.671 55.625 56.287 0.015 0.000 0.888 8 K CB 1.017 33.530 32.500 0.022 0.000 1.078 8 K HN 0.175 nan 8.250 nan 0.000 0.459 9 R N 3.604 124.108 120.500 0.006 0.000 2.230 9 R HA 0.318 4.658 4.340 -0.000 0.000 0.337 9 R C -0.394 175.906 176.300 0.000 0.000 1.063 9 R CA -0.228 55.873 56.100 0.001 0.000 0.935 9 R CB 0.233 30.533 30.300 -0.000 0.000 1.121 9 R HN 0.434 nan 8.270 nan 0.000 0.486 10 I N 3.784 124.354 120.570 0.000 0.000 2.404 10 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 10 I C -0.282 175.834 176.117 -0.002 0.000 0.992 10 I CA -0.855 60.446 61.300 0.002 0.000 1.149 10 I CB 1.872 39.876 38.000 0.007 0.000 1.315 10 I HN 0.362 nan 8.210 nan 0.000 0.446 11 L N 7.596 128.818 121.223 -0.002 0.000 2.265 11 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 11 L C -0.850 176.022 176.870 0.005 0.000 1.058 11 L CA -0.359 54.479 54.840 -0.002 0.000 0.809 11 L CB 1.039 43.093 42.059 -0.007 0.000 1.179 11 L HN 0.334 nan 8.230 nan 0.000 0.429 12 V N 4.006 123.922 119.914 0.004 0.000 2.630 12 V HA 0.649 4.769 4.120 -0.000 0.000 0.305 12 V C -0.085 176.014 176.094 0.008 0.000 1.046 12 V CA -0.276 62.030 62.300 0.010 0.000 0.934 12 V CB 2.074 33.898 31.823 0.003 0.000 1.003 12 V HN 0.932 nan 8.190 nan 0.000 0.451 13 S N 1.512 117.214 115.700 0.004 0.000 2.599 13 S HA 0.824 5.294 4.470 -0.000 0.000 0.287 13 S C 0.382 174.973 174.600 -0.014 0.000 1.105 13 S CA -0.016 58.175 58.200 -0.014 0.000 0.899 13 S CB 1.917 65.083 63.200 -0.056 0.000 1.100 13 S HN 2.186 nan 8.310 nan 0.000 0.482 14 G N 0.432 109.227 108.800 -0.009 0.000 2.141 14 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.231 14 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.231 14 G C -0.193 174.740 174.900 0.054 0.000 0.984 14 G CA -0.117 44.985 45.100 0.004 0.000 0.660 14 G HN 0.863 nan 8.290 nan 0.000 0.525 15 I N 0.598 121.211 120.570 0.072 0.000 2.379 15 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 15 I C 1.363 177.531 176.117 0.084 0.000 1.063 15 I CA -0.431 60.932 61.300 0.105 0.000 1.351 15 I CB 1.037 39.123 38.000 0.143 0.000 1.410 15 I HN 0.141 nan 8.210 nan 0.000 0.505 16 I N 4.603 125.214 120.570 0.068 0.000 3.873 16 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 16 I C 0.942 177.061 176.117 0.003 0.000 1.186 16 I CA 0.858 62.186 61.300 0.046 0.000 1.362 16 I CB 0.630 38.669 38.000 0.065 0.000 1.432 16 I HN 0.628 nan 8.210 nan 0.000 0.454 17 T N -2.022 112.520 114.554 -0.021 0.000 2.910 17 T HA 0.241 4.591 4.350 -0.000 0.000 0.287 17 T C 0.703 175.275 174.700 -0.215 0.000 1.050 17 T CA 0.022 62.066 62.100 -0.095 0.000 1.011 17 T CB 1.097 69.924 68.868 -0.070 0.000 1.195 17 T HN 0.317 nan 8.240 nan 0.000 0.540 18 D N 0.204 120.370 120.400 -0.390 0.000 2.378 18 D HA -0.068 4.572 4.640 -0.000 0.000 0.222 18 D C 1.207 177.224 176.300 -0.472 0.000 0.980 18 D CA 0.482 53.976 54.000 -0.843 0.000 0.907 18 D CB -0.177 40.151 40.800 -0.787 0.000 0.899 18 D HN 0.410 nan 8.370 nan 0.000 0.527 19 S N -0.268 115.348 115.700 -0.141 0.000 2.524 19 S HA 0.038 4.508 4.470 -0.000 0.000 0.216 19 S C 0.816 175.519 174.600 0.171 0.000 0.987 19 S CA -0.420 57.830 58.200 0.084 0.000 0.909 19 S CB 0.200 63.426 63.200 0.043 0.000 0.781 19 S HN 0.143 nan 8.310 nan 0.000 0.521 20 S N 1.995 117.758 115.700 0.105 0.000 2.558 20 S HA 0.114 4.584 4.470 -0.000 0.000 0.291 20 S C 1.478 176.237 174.600 0.265 0.000 1.306 20 S CA -0.131 58.158 58.200 0.149 0.000 1.056 20 S CB 0.138 63.413 63.200 0.126 0.000 0.836 20 S HN 0.292 nan 8.310 nan 0.000 0.504 21 I N 2.276 122.971 120.570 0.209 0.000 2.163 21 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 21 I C 2.590 178.837 176.117 0.218 0.000 1.085 21 I CA 1.605 63.039 61.300 0.224 0.000 1.347 21 I CB -0.735 37.348 38.000 0.138 0.000 1.044 21 I HN 0.808 nan 8.210 nan 0.000 0.408 22 A N 0.534 123.448 122.820 0.157 0.000 1.986 22 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 22 A C 2.224 179.875 177.584 0.112 0.000 1.171 22 A CA 1.679 53.785 52.037 0.116 0.000 0.640 22 A CB -1.021 18.032 19.000 0.088 0.000 0.811 22 A HN 0.510 nan 8.150 nan 0.000 0.451 23 F N 0.052 119.993 119.950 -0.015 0.000 2.186 23 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 23 F C 2.174 177.865 175.800 -0.181 0.000 1.090 23 F CA 2.187 60.109 58.000 -0.130 0.000 1.307 23 F CB -0.220 38.645 39.000 -0.226 0.000 1.019 23 F HN 0.406 nan 8.300 nan 0.000 0.489 24 H N -0.479 118.663 119.070 0.121 0.000 2.470 24 H HA 0.055 4.611 4.556 -0.000 0.000 0.289 24 H C 2.254 177.565 175.328 -0.028 0.000 1.033 24 H CA 1.536 57.601 56.048 0.027 0.000 1.331 24 H CB -0.178 29.641 29.762 0.095 0.000 1.414 24 H HN 0.265 nan 8.280 nan 0.000 0.545 25 I N 0.455 121.086 120.570 0.102 0.000 2.226 25 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 25 I C 2.562 178.668 176.117 -0.017 0.000 1.100 25 I CA 1.073 62.404 61.300 0.051 0.000 1.374 25 I CB -0.253 37.783 38.000 0.061 0.000 1.057 25 I HN 0.349 nan 8.210 nan 0.000 0.413 26 A N 0.703 123.473 122.820 -0.083 0.000 1.855 26 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 26 A C 2.438 179.899 177.584 -0.205 0.000 1.191 26 A CA 1.639 53.588 52.037 -0.147 0.000 0.613 26 A CB -0.672 18.208 19.000 -0.201 0.000 0.829 26 A HN 0.336 nan 8.150 nan 0.000 0.442 27 R N -0.256 120.043 120.500 -0.334 0.000 2.096 27 R HA -0.151 4.189 4.340 -0.000 0.000 0.240 27 R C 1.916 178.142 176.300 -0.124 0.000 1.139 27 R CA 2.179 58.098 56.100 -0.302 0.000 0.952 27 R CB -0.488 29.599 30.300 -0.354 0.000 0.854 27 R HN 0.313 nan 8.270 nan 0.000 0.436 28 V N 1.027 120.905 119.914 -0.061 0.000 2.270 28 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 28 V C 2.570 178.651 176.094 -0.022 0.000 1.043 28 V CA 1.758 64.047 62.300 -0.018 0.000 1.014 28 V CB -0.995 30.837 31.823 0.015 0.000 0.645 28 V HN 0.585 nan 8.190 nan 0.000 0.447 29 A N -0.496 122.311 122.820 -0.023 0.000 1.923 29 A HA -0.432 3.888 4.320 -0.000 0.000 0.222 29 A C 2.158 179.729 177.584 -0.021 0.000 1.258 29 A CA 2.889 54.917 52.037 -0.015 0.000 0.670 29 A CB -0.751 18.237 19.000 -0.020 0.000 0.834 29 A HN 0.667 nan 8.150 nan 0.000 0.470 30 Q N -1.205 118.569 119.800 -0.043 0.000 2.079 30 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 30 Q C 2.035 178.020 176.000 -0.026 0.000 0.974 30 Q CA 1.449 57.229 55.803 -0.038 0.000 0.840 30 Q CB -0.197 28.506 28.738 -0.058 0.000 0.898 30 Q HN 0.811 nan 8.270 nan 0.000 0.430 31 E N 0.397 120.580 120.200 -0.028 0.000 2.187 31 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 31 E C 1.175 177.771 176.600 -0.008 0.000 1.004 31 E CA 0.823 57.213 56.400 -0.016 0.000 0.813 31 E CB 0.077 29.769 29.700 -0.014 0.000 0.736 31 E HN 0.254 nan 8.360 nan 0.000 0.468 32 Q N -0.790 119.008 119.800 -0.004 0.000 2.212 32 Q HA 0.144 4.484 4.340 -0.000 0.000 0.213 32 Q C 0.882 176.889 176.000 0.011 0.000 0.874 32 Q CA 0.538 56.345 55.803 0.006 0.000 0.965 32 Q CB 1.176 29.922 28.738 0.013 0.000 1.074 32 Q HN 0.420 nan 8.270 nan 0.000 0.473 33 G N 0.555 109.357 108.800 0.004 0.000 2.179 33 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 33 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 33 G C 0.485 175.388 174.900 0.005 0.000 0.977 33 G CA 0.133 45.237 45.100 0.006 0.000 0.641 33 G HN 0.617 nan 8.290 nan 0.000 0.533 34 A N -0.092 122.730 122.820 0.003 0.000 2.483 34 A HA 0.548 4.868 4.320 -0.000 0.000 0.238 34 A C 0.604 178.185 177.584 -0.005 0.000 1.070 34 A CA 1.090 53.129 52.037 0.002 0.000 0.770 34 A CB 0.372 19.373 19.000 0.002 0.000 1.008 34 A HN 0.818 nan 8.150 nan 0.000 0.497 35 Q N 1.774 121.572 119.800 -0.003 0.000 2.314 35 Q HA 0.571 4.911 4.340 -0.000 0.000 0.259 35 Q C -1.503 174.492 176.000 -0.009 0.000 0.951 35 Q CA -0.321 55.478 55.803 -0.007 0.000 0.909 35 Q CB 0.618 29.354 28.738 -0.003 0.000 1.236 35 Q HN 0.719 nan 8.270 nan 0.000 0.444 36 L N 3.444 124.659 121.223 -0.014 0.000 2.334 36 L HA 0.596 4.936 4.340 -0.000 0.000 0.275 36 L C -0.649 176.215 176.870 -0.011 0.000 1.036 36 L CA -1.049 53.782 54.840 -0.015 0.000 0.807 36 L CB 1.946 43.989 42.059 -0.027 0.000 1.231 36 L HN 0.386 nan 8.230 nan 0.000 0.438 37 V N 4.016 123.925 119.914 -0.008 0.000 2.448 37 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 37 V C -0.049 176.044 176.094 -0.001 0.000 1.025 37 V CA -0.455 61.843 62.300 -0.004 0.000 0.859 37 V CB 1.906 33.727 31.823 -0.003 0.000 0.988 37 V HN 0.494 nan 8.190 nan 0.000 0.431 38 L N 4.178 125.403 121.223 0.003 0.000 2.331 38 L HA 0.777 5.117 4.340 -0.000 0.000 0.275 38 L C 0.300 177.181 176.870 0.019 0.000 1.022 38 L CA -0.430 54.416 54.840 0.010 0.000 0.812 38 L CB 2.227 44.294 42.059 0.013 0.000 1.257 38 L HN 0.760 nan 8.230 nan 0.000 0.435 39 T N -1.084 113.484 114.554 0.024 0.000 2.841 39 T HA 0.774 5.124 4.350 -0.000 0.000 0.283 39 T C -0.217 174.512 174.700 0.049 0.000 1.000 39 T CA -0.641 61.480 62.100 0.036 0.000 0.977 39 T CB 1.859 70.745 68.868 0.030 0.000 0.979 39 T HN 0.739 nan 8.240 nan 0.000 0.446 40 G N 1.473 110.314 108.800 0.070 0.000 2.498 40 G HA2 0.572 4.532 3.960 -0.000 0.000 0.312 40 G HA3 0.572 4.532 3.960 -0.000 0.000 0.312 40 G C -0.457 174.532 174.900 0.147 0.000 1.230 40 G CA -0.937 44.217 45.100 0.088 0.000 0.968 40 G HN 0.621 nan 8.290 nan 0.000 0.481 41 F N 0.687 120.617 119.950 -0.033 0.000 2.213 41 F HA 0.224 4.751 4.527 -0.000 0.000 0.272 41 F C 1.507 177.272 175.800 -0.059 0.000 1.095 41 F CA 1.839 59.799 58.000 -0.066 0.000 1.128 41 F CB 0.121 39.067 39.000 -0.090 0.000 1.091 41 F HN 0.498 nan 8.300 nan 0.000 0.530 42 D N -0.668 119.338 120.400 -0.658 0.000 3.203 42 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 42 D C 0.319 176.378 176.300 -0.402 0.000 1.522 42 D CA 0.123 53.570 54.000 -0.921 0.000 1.248 42 D CB 0.037 39.778 40.800 -1.766 0.000 1.126 42 D HN 0.103 nan 8.370 nan 0.000 0.326 43 R N 1.630 121.946 120.500 -0.307 0.000 3.206 43 R HA 0.093 4.433 4.340 -0.000 0.000 0.209 43 R C 0.835 177.072 176.300 -0.105 0.000 1.632 43 R CA -0.232 55.770 56.100 -0.165 0.000 1.234 43 R CB 0.296 30.524 30.300 -0.120 0.000 1.270 43 R HN 0.332 nan 8.270 nan 0.000 0.665 44 L N 1.959 123.126 121.223 -0.093 0.000 2.156 44 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 44 L C 1.905 178.757 176.870 -0.030 0.000 1.095 44 L CA 1.756 56.568 54.840 -0.047 0.000 0.770 44 L CB -0.283 41.755 42.059 -0.035 0.000 0.914 44 L HN 0.461 nan 8.230 nan 0.000 0.439 45 R N -0.631 119.846 120.500 -0.038 0.000 2.062 45 R HA -0.164 4.176 4.340 -0.000 0.000 0.231 45 R C 2.217 178.503 176.300 -0.024 0.000 1.136 45 R CA 1.344 57.428 56.100 -0.028 0.000 0.948 45 R CB -0.437 29.845 30.300 -0.031 0.000 0.845 45 R HN 0.265 nan 8.270 nan 0.000 0.430 46 L N 1.692 122.896 121.223 -0.032 0.000 2.079 46 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 46 L C 2.149 179.008 176.870 -0.019 0.000 1.081 46 L CA 1.496 56.319 54.840 -0.028 0.000 0.752 46 L CB -0.241 41.797 42.059 -0.036 0.000 0.896 46 L HN 0.266 nan 8.230 nan 0.000 0.433 47 I N -3.605 116.958 120.570 -0.012 0.000 2.546 47 I HA -0.169 4.001 4.170 -0.000 0.000 0.255 47 I C 2.205 178.334 176.117 0.020 0.000 1.163 47 I CA 0.673 61.978 61.300 0.007 0.000 1.457 47 I CB -0.829 37.182 38.000 0.020 0.000 1.092 47 I HN 0.339 nan 8.210 nan 0.000 0.434 48 Q N 1.740 121.546 119.800 0.011 0.000 2.197 48 Q HA -0.214 4.126 4.340 -0.000 0.000 0.207 48 Q C 2.255 178.266 176.000 0.019 0.000 0.984 48 Q CA 1.696 57.508 55.803 0.015 0.000 0.869 48 Q CB -0.318 28.422 28.738 0.005 0.000 0.906 48 Q HN 0.588 nan 8.270 nan 0.000 0.426 49 R N -0.189 120.316 120.500 0.009 0.000 2.297 49 R HA 0.040 4.380 4.340 -0.000 0.000 0.197 49 R C 1.716 178.021 176.300 0.008 0.000 0.943 49 R CA 0.138 56.241 56.100 0.005 0.000 1.038 49 R CB 0.303 30.597 30.300 -0.009 0.000 0.957 49 R HN 0.144 nan 8.270 nan 0.000 0.484 50 I N -0.353 120.228 120.570 0.019 0.000 2.810 50 I HA -0.071 4.099 4.170 -0.000 0.000 0.262 50 I C 2.080 178.299 176.117 0.171 0.000 1.131 50 I CA 1.037 62.352 61.300 0.026 0.000 1.453 50 I CB -1.181 36.807 38.000 -0.020 0.000 1.161 50 I HN 0.187 nan 8.210 nan 0.000 0.444 51 T N -1.212 113.425 114.554 0.138 0.000 2.867 51 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 51 T C 1.484 176.240 174.700 0.094 0.000 1.057 51 T CA 1.256 63.434 62.100 0.131 0.000 1.136 51 T CB -0.407 68.503 68.868 0.069 0.000 0.874 51 T HN 0.108 nan 8.240 nan 0.000 0.466 52 D N 2.133 122.576 120.400 0.071 0.000 2.133 52 D HA -0.107 4.533 4.640 -0.000 0.000 0.192 52 D C 2.014 178.357 176.300 0.071 0.000 1.001 52 D CA 1.125 55.156 54.000 0.051 0.000 0.844 52 D CB -0.252 40.570 40.800 0.036 0.000 0.944 52 D HN 0.510 nan 8.370 nan 0.000 0.447 53 R N 0.301 120.871 120.500 0.117 0.000 2.404 53 R HA 0.169 4.509 4.340 -0.000 0.000 0.236 53 R C 0.549 176.989 176.300 0.234 0.000 1.044 53 R CA -0.087 56.103 56.100 0.149 0.000 1.133 53 R CB -0.167 30.206 30.300 0.121 0.000 1.142 53 R HN 0.227 nan 8.270 nan 0.000 0.512 54 L N 0.702 121.997 121.223 0.118 0.000 2.479 54 L HA 0.179 4.519 4.340 -0.000 0.000 0.249 54 L C -1.000 175.838 176.870 -0.054 0.000 1.178 54 L CA -1.988 52.800 54.840 -0.087 0.000 0.811 54 L CB 0.392 42.341 42.059 -0.183 0.000 1.187 54 L HN -0.162 nan 8.230 nan 0.000 0.480 55 P HA -0.117 nan 4.420 nan 0.000 0.218 55 P C -0.697 176.582 177.300 -0.035 0.000 1.146 55 P CA 0.995 64.063 63.100 -0.053 0.000 0.813 55 P CB 0.207 31.866 31.700 -0.068 0.000 0.778 56 A N -1.331 121.464 122.820 -0.043 0.000 2.566 56 A HA 0.489 4.809 4.320 -0.000 0.000 0.297 56 A C -0.892 176.678 177.584 -0.022 0.000 1.059 56 A CA -0.881 51.141 52.037 -0.026 0.000 0.691 56 A CB 1.203 20.187 19.000 -0.025 0.000 1.282 56 A HN -0.104 nan 8.150 nan 0.000 0.401 57 K N 1.349 121.744 120.400 -0.009 0.000 2.368 57 K HA 0.685 5.005 4.320 -0.000 0.000 0.282 57 K C -0.244 176.352 176.600 -0.008 0.000 1.035 57 K CA 0.682 56.966 56.287 -0.004 0.000 0.973 57 K CB 0.955 33.456 32.500 0.002 0.000 0.957 57 K HN 1.538 nan 8.250 nan 0.000 0.474 58 A N 3.766 126.582 122.820 -0.007 0.000 2.566 58 A HA 0.615 4.935 4.320 -0.000 0.000 0.292 58 A C -2.709 174.874 177.584 -0.002 0.000 1.112 58 A CA -1.420 50.613 52.037 -0.007 0.000 0.707 58 A CB 1.183 20.174 19.000 -0.015 0.000 1.302 58 A HN 0.717 nan 8.150 nan 0.000 0.409 59 P HA 0.283 nan 4.420 nan 0.000 0.276 59 P C -0.854 176.450 177.300 0.005 0.000 1.243 59 P CA 0.115 63.215 63.100 0.001 0.000 0.768 59 P CB 0.602 32.302 31.700 -0.001 0.000 0.856 60 L N 4.551 125.779 121.223 0.009 0.000 2.312 60 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 60 L C -0.072 176.807 176.870 0.015 0.000 1.070 60 L CA -0.742 54.107 54.840 0.015 0.000 0.805 60 L CB 0.605 42.674 42.059 0.018 0.000 1.174 60 L HN 0.280 nan 8.230 nan 0.000 0.434 61 L N 3.387 124.625 121.223 0.024 0.000 2.354 61 L HA 0.494 4.834 4.340 -0.000 0.000 0.264 61 L C -0.337 176.566 176.870 0.056 0.000 1.008 61 L CA -0.859 53.998 54.840 0.028 0.000 0.819 61 L CB 2.075 44.149 42.059 0.024 0.000 1.339 61 L HN 0.516 nan 8.230 nan 0.000 0.420 62 E N 1.656 121.900 120.200 0.072 0.000 2.338 62 E HA 0.376 4.726 4.350 -0.000 0.000 0.272 62 E C -1.209 175.552 176.600 0.268 0.000 1.029 62 E CA -0.317 56.178 56.400 0.159 0.000 0.872 62 E CB 1.508 31.312 29.700 0.172 0.000 1.015 62 E HN 0.235 nan 8.360 nan 0.000 0.417 63 L N 4.502 125.883 121.223 0.262 0.000 2.595 63 L HA 0.179 4.519 4.340 -0.000 0.000 0.259 63 L C -1.513 175.367 176.870 0.017 0.000 1.033 63 L CA -0.372 54.589 54.840 0.202 0.000 0.901 63 L CB 1.334 43.452 42.059 0.098 0.000 1.151 63 L HN 0.310 nan 8.230 nan 0.000 0.453 64 D N 2.872 123.086 120.400 -0.309 0.000 2.411 64 D HA 0.138 4.778 4.640 -0.000 0.000 0.225 64 D C 1.183 177.280 176.300 -0.340 0.000 1.156 64 D CA -0.144 53.670 54.000 -0.310 0.000 0.874 64 D CB 1.377 41.949 40.800 -0.380 0.000 1.034 64 D HN 0.369 nan 8.370 nan 0.000 0.502 65 V N 1.622 121.378 119.914 -0.264 0.000 3.590 65 V HA -0.011 4.109 4.120 -0.000 0.000 0.272 65 V C 1.048 177.000 176.094 -0.236 0.000 1.233 65 V CA 0.839 63.038 62.300 -0.168 0.000 1.182 65 V CB -0.785 30.979 31.823 -0.099 0.000 0.901 65 V HN 0.473 nan 8.190 nan 0.000 0.485 66 Q N 0.877 120.477 119.800 -0.334 0.000 2.282 66 Q HA 0.260 4.600 4.340 -0.000 0.000 0.206 66 Q C 0.338 176.282 176.000 -0.093 0.000 0.878 66 Q CA -0.029 55.567 55.803 -0.345 0.000 0.944 66 Q CB 0.346 28.838 28.738 -0.411 0.000 1.100 66 Q HN 0.833 nan 8.270 nan 0.000 0.509 67 N N 0.662 119.307 118.700 -0.092 0.000 2.457 67 N HA 0.034 4.774 4.740 -0.000 0.000 0.250 67 N C 0.385 175.961 175.510 0.109 0.000 0.982 67 N CA -0.003 53.056 53.050 0.016 0.000 0.941 67 N CB 0.989 39.459 38.487 -0.028 0.000 1.120 67 N HN -0.113 nan 8.380 nan 0.000 0.505 68 E N 1.968 122.239 120.200 0.117 0.000 2.150 68 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 68 E C 0.904 177.574 176.600 0.116 0.000 0.985 68 E CA 1.166 57.638 56.400 0.120 0.000 0.814 68 E CB 0.236 29.997 29.700 0.102 0.000 0.752 68 E HN 0.610 nan 8.360 nan 0.000 0.466 69 E N -0.693 119.581 120.200 0.124 0.000 2.051 69 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 69 E C 1.780 178.435 176.600 0.092 0.000 0.991 69 E CA 1.286 57.741 56.400 0.091 0.000 0.799 69 E CB -0.357 29.384 29.700 0.068 0.000 0.748 69 E HN 0.420 nan 8.360 nan 0.000 0.449 70 H N -0.707 118.378 119.070 0.024 0.000 2.390 70 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 70 H C 1.472 176.810 175.328 0.018 0.000 1.106 70 H CA 1.225 57.285 56.048 0.021 0.000 1.297 70 H CB -0.012 29.765 29.762 0.025 0.000 1.375 70 H HN 0.064 nan 8.280 nan 0.000 0.509 71 L N -0.282 121.029 121.223 0.146 0.000 2.095 71 L HA 0.065 4.405 4.340 -0.000 0.000 0.204 71 L C 2.521 179.421 176.870 0.050 0.000 1.080 71 L CA 1.559 56.449 54.840 0.083 0.000 0.759 71 L CB -1.463 40.645 42.059 0.082 0.000 0.914 71 L HN 0.278 nan 8.230 nan 0.000 0.439 72 A N -0.705 122.144 122.820 0.049 0.000 2.121 72 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 72 A C 2.210 179.802 177.584 0.014 0.000 1.154 72 A CA 1.614 53.669 52.037 0.030 0.000 0.679 72 A CB -0.436 18.583 19.000 0.032 0.000 0.795 72 A HN 0.528 nan 8.150 nan 0.000 0.458 73 S N -1.680 114.024 115.700 0.007 0.000 2.540 73 S HA 0.248 4.718 4.470 -0.000 0.000 0.222 73 S C 1.530 176.124 174.600 -0.011 0.000 1.008 73 S CA 0.181 58.374 58.200 -0.012 0.000 0.939 73 S CB -0.330 62.847 63.200 -0.038 0.000 0.865 73 S HN 0.384 nan 8.310 nan 0.000 0.499 74 L N 1.414 122.640 121.223 0.004 0.000 2.017 74 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 74 L C 2.839 179.707 176.870 -0.004 0.000 1.073 74 L CA 1.746 56.590 54.840 0.007 0.000 0.745 74 L CB -0.725 41.347 42.059 0.021 0.000 0.894 74 L HN 0.502 nan 8.230 nan 0.000 0.432 75 A N -0.373 122.443 122.820 -0.007 0.000 1.902 75 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 75 A C 2.259 179.837 177.584 -0.009 0.000 1.181 75 A CA 1.655 53.685 52.037 -0.012 0.000 0.623 75 A CB -1.231 17.760 19.000 -0.014 0.000 0.818 75 A HN 0.526 nan 8.150 nan 0.000 0.443 76 G N -0.916 107.880 108.800 -0.007 0.000 2.403 76 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 76 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 76 G C 1.753 176.648 174.900 -0.009 0.000 1.154 76 G CA 0.699 45.795 45.100 -0.007 0.000 0.784 76 G HN 0.535 nan 8.290 nan 0.000 0.538 77 R N -0.275 120.218 120.500 -0.012 0.000 2.115 77 R HA 0.043 4.383 4.340 -0.000 0.000 0.230 77 R C 2.582 178.877 176.300 -0.009 0.000 1.111 77 R CA 0.756 56.848 56.100 -0.013 0.000 0.976 77 R CB -0.325 29.965 30.300 -0.018 0.000 0.870 77 R HN 0.298 nan 8.270 nan 0.000 0.445 78 V N 0.442 120.352 119.914 -0.008 0.000 2.229 78 V HA -0.231 3.889 4.120 -0.000 0.000 0.243 78 V C 2.141 178.231 176.094 -0.007 0.000 1.042 78 V CA 2.222 64.518 62.300 -0.007 0.000 1.000 78 V CB -0.604 31.213 31.823 -0.010 0.000 0.637 78 V HN 0.367 nan 8.190 nan 0.000 0.446 79 T N -0.358 114.192 114.554 -0.007 0.000 2.680 79 T HA -0.328 4.022 4.350 -0.000 0.000 0.268 79 T C 1.844 176.542 174.700 -0.004 0.000 1.033 79 T CA 2.108 64.205 62.100 -0.005 0.000 1.152 79 T CB -0.355 68.511 68.868 -0.003 0.000 0.859 79 T HN 0.606 nan 8.240 nan 0.000 0.452 80 E N 0.868 121.065 120.200 -0.005 0.000 2.051 80 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 80 E C 2.481 179.078 176.600 -0.005 0.000 0.991 80 E CA 1.185 57.582 56.400 -0.005 0.000 0.799 80 E CB -0.227 29.469 29.700 -0.007 0.000 0.748 80 E HN 0.512 nan 8.360 nan 0.000 0.449 81 A N 1.398 124.215 122.820 -0.005 0.000 1.969 81 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 81 A C 2.158 179.740 177.584 -0.004 0.000 1.169 81 A CA 1.492 53.526 52.037 -0.004 0.000 0.635 81 A CB -0.625 18.373 19.000 -0.004 0.000 0.810 81 A HN 0.504 nan 8.150 nan 0.000 0.445 82 I N -4.556 116.012 120.570 -0.003 0.000 3.860 82 I HA 0.504 4.674 4.170 -0.000 0.000 0.319 82 I C 0.834 176.950 176.117 -0.002 0.000 1.279 82 I CA 0.287 61.586 61.300 -0.003 0.000 1.220 82 I CB -0.296 37.703 38.000 -0.003 0.000 1.027 82 I HN 0.374 nan 8.210 nan 0.000 0.428 83 G N 1.959 110.758 108.800 -0.002 0.000 3.055 83 G HA2 0.140 4.100 3.960 -0.000 0.000 0.686 83 G HA3 0.140 4.100 3.960 -0.000 0.000 0.686 83 G C -0.151 174.749 174.900 -0.000 0.000 1.087 83 G CA -0.567 44.533 45.100 -0.001 0.000 0.779 83 G HN 0.766 nan 8.290 nan 0.000 0.599 84 A N 0.919 123.740 122.820 0.000 0.000 2.520 84 A HA 0.710 5.030 4.320 -0.000 0.000 0.235 84 A C 2.107 179.692 177.584 0.002 0.000 1.065 84 A CA 2.331 54.369 52.037 0.001 0.000 0.764 84 A CB 0.180 19.181 19.000 0.001 0.000 1.002 84 A HN 3.013 nan 8.150 nan 0.000 0.502 85 G N 1.414 110.217 108.800 0.004 0.000 2.241 85 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 85 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 85 G C 0.108 175.011 174.900 0.005 0.000 0.998 85 G CA 0.366 45.469 45.100 0.005 0.000 0.621 85 G HN 0.904 nan 8.290 nan 0.000 0.519 86 N N 0.815 119.517 118.700 0.004 0.000 2.456 86 N HA 0.697 5.437 4.740 -0.000 0.000 0.296 86 N C -0.140 175.372 175.510 0.002 0.000 1.102 86 N CA -0.133 52.919 53.050 0.003 0.000 0.924 86 N CB 1.451 39.939 38.487 0.002 0.000 1.186 86 N HN 0.446 nan 8.380 nan 0.000 0.492 87 K N 0.622 121.024 120.400 0.002 0.000 2.443 87 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 87 K C -0.536 176.062 176.600 -0.004 0.000 0.972 87 K CA -0.758 55.528 56.287 -0.001 0.000 0.833 87 K CB 2.096 34.599 32.500 0.005 0.000 1.317 87 K HN 0.232 nan 8.250 nan 0.000 0.441 88 L N 1.588 122.805 121.223 -0.011 0.000 2.426 88 L HA 0.065 4.405 4.340 -0.000 0.000 0.271 88 L C 0.216 177.080 176.870 -0.010 0.000 1.169 88 L CA 0.366 55.199 54.840 -0.013 0.000 0.836 88 L CB 0.404 42.450 42.059 -0.022 0.000 1.112 88 L HN 0.705 nan 8.230 nan 0.000 0.465 89 D N 0.432 120.830 120.400 -0.004 0.000 2.392 89 D HA 0.190 4.830 4.640 -0.000 0.000 0.206 89 D C 0.534 176.835 176.300 0.002 0.000 1.046 89 D CA 0.251 54.251 54.000 0.001 0.000 0.865 89 D CB 0.820 41.624 40.800 0.007 0.000 0.969 89 D HN 0.635 nan 8.370 nan 0.000 0.509 90 G N -0.444 108.356 108.800 0.000 0.000 2.690 90 G HA2 0.576 4.536 3.960 -0.000 0.000 0.293 90 G HA3 0.576 4.536 3.960 -0.000 0.000 0.293 90 G C -1.614 173.285 174.900 -0.002 0.000 1.399 90 G CA -0.457 44.647 45.100 0.006 0.000 0.890 90 G HN -0.052 nan 8.290 nan 0.000 0.485 91 V N 0.205 120.120 119.914 0.003 0.000 2.808 91 V HA 0.594 4.714 4.120 -0.000 0.000 0.308 91 V C -0.673 175.445 176.094 0.041 0.000 1.099 91 V CA -0.685 61.616 62.300 0.003 0.000 0.920 91 V CB 2.068 33.869 31.823 -0.036 0.000 1.014 91 V HN 0.654 nan 8.190 nan 0.000 0.425 92 V N 3.829 123.777 119.914 0.056 0.000 2.409 92 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 92 V C -0.364 175.809 176.094 0.132 0.000 1.020 92 V CA -0.611 61.748 62.300 0.100 0.000 0.848 92 V CB 1.528 33.395 31.823 0.074 0.000 0.990 92 V HN 0.902 nan 8.190 nan 0.000 0.430 93 H N 3.902 123.045 119.070 0.122 0.000 2.787 93 H HA 0.346 4.902 4.556 -0.000 0.000 0.275 93 H C -0.034 175.370 175.328 0.126 0.000 1.183 93 H CA 0.073 56.208 56.048 0.146 0.000 1.290 93 H CB 1.395 31.340 29.762 0.305 0.000 1.438 93 H HN 0.602 nan 8.280 nan 0.000 0.487 94 S N 6.533 122.226 115.700 -0.012 0.000 2.525 94 S HA 0.339 4.809 4.470 -0.000 0.000 0.242 94 S C -0.079 174.483 174.600 -0.064 0.000 1.164 94 S CA -0.537 57.684 58.200 0.035 0.000 1.154 94 S CB -0.604 62.630 63.200 0.057 0.000 0.875 94 S HN 0.555 nan 8.310 nan 0.000 0.482 95 I N 1.436 121.849 120.570 -0.262 0.000 2.412 95 I HA 0.713 4.883 4.170 -0.000 0.000 0.296 95 I C 0.486 176.610 176.117 0.013 0.000 0.987 95 I CA -0.538 60.618 61.300 -0.240 0.000 1.180 95 I CB 2.057 39.742 38.000 -0.523 0.000 1.340 95 I HN 0.384 nan 8.210 nan 0.000 0.455 96 G N 5.140 113.968 108.800 0.048 0.000 2.702 96 G HA2 0.628 4.588 3.960 -0.000 0.000 0.296 96 G HA3 0.628 4.588 3.960 -0.000 0.000 0.296 96 G C -2.048 172.942 174.900 0.150 0.000 1.463 96 G CA -0.401 44.768 45.100 0.115 0.000 0.890 96 G HN 0.420 nan 8.290 nan 0.000 0.534 97 F N 1.559 121.484 119.950 -0.041 0.000 2.672 97 F HA 0.820 5.347 4.527 -0.000 0.000 0.311 97 F C -1.557 174.209 175.800 -0.057 0.000 1.113 97 F CA -1.104 56.859 58.000 -0.061 0.000 0.996 97 F CB 2.436 41.372 39.000 -0.106 0.000 1.286 97 F HN 0.696 nan 8.300 nan 0.000 0.441 98 M N 7.467 126.370 119.600 -1.161 0.000 2.294 98 M HA 0.518 4.998 4.480 -0.000 0.000 0.280 98 M C -2.999 172.744 176.300 -0.929 0.000 1.085 98 M CA -1.700 53.066 55.300 -0.889 0.000 0.969 98 M CB 1.887 34.248 32.600 -0.397 0.000 1.770 98 M HN 0.267 nan 8.290 nan 0.000 0.485 99 P HA 0.170 nan 4.420 nan 0.000 0.269 99 P C 0.071 177.242 177.300 -0.215 0.000 1.215 99 P CA -0.160 62.712 63.100 -0.380 0.000 0.780 99 P CB 0.561 32.159 31.700 -0.171 0.000 0.898 100 Q N 0.580 120.307 119.800 -0.122 0.000 2.242 100 Q HA -0.202 4.138 4.340 -0.000 0.000 0.211 100 Q C 1.840 177.818 176.000 -0.036 0.000 0.992 100 Q CA 1.936 57.704 55.803 -0.059 0.000 0.889 100 Q CB -1.286 27.438 28.738 -0.023 0.000 0.913 100 Q HN 0.527 nan 8.270 nan 0.000 0.422 101 T N -0.043 114.480 114.554 -0.051 0.000 2.684 101 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 101 T C 1.337 176.026 174.700 -0.018 0.000 1.036 101 T CA 1.591 63.667 62.100 -0.041 0.000 1.148 101 T CB -0.270 68.552 68.868 -0.076 0.000 0.863 101 T HN 0.537 nan 8.240 nan 0.000 0.436 102 G N 0.263 109.037 108.800 -0.043 0.000 3.609 102 G HA2 0.511 4.471 3.960 -0.000 0.000 0.280 102 G HA3 0.511 4.471 3.960 -0.000 0.000 0.280 102 G C -0.094 174.904 174.900 0.164 0.000 1.155 102 G CA -0.315 44.844 45.100 0.099 0.000 0.876 102 G HN 0.485 nan 8.290 nan 0.000 0.535 103 M N -0.178 119.461 119.600 0.065 0.000 2.396 103 M HA 0.463 4.943 4.480 -0.000 0.000 0.222 103 M C -0.177 176.134 176.300 0.018 0.000 0.972 103 M CA 0.437 55.752 55.300 0.024 0.000 0.887 103 M CB 0.439 32.992 32.600 -0.078 0.000 2.378 103 M HN 0.548 nan 8.290 nan 0.000 0.446 104 G N 3.082 111.910 108.800 0.047 0.000 2.181 104 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.098 104 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.098 104 G C -0.663 174.268 174.900 0.051 0.000 1.237 104 G CA -0.079 45.044 45.100 0.039 0.000 1.238 104 G HN 0.790 nan 8.290 nan 0.000 0.468 105 I N 1.542 122.138 120.570 0.043 0.000 3.956 105 I HA 0.323 4.493 4.170 -0.000 0.000 0.333 105 I C 0.714 176.864 176.117 0.055 0.000 1.302 105 I CA -0.212 61.115 61.300 0.046 0.000 1.122 105 I CB -0.269 37.752 38.000 0.036 0.000 1.013 105 I HN 0.345 nan 8.210 nan 0.000 0.405 106 N N 2.133 120.870 118.700 0.061 0.000 2.458 106 N HA 0.105 4.845 4.740 -0.000 0.000 0.258 106 N C -2.441 173.131 175.510 0.103 0.000 1.219 106 N CA -1.029 52.065 53.050 0.073 0.000 0.902 106 N CB 0.561 39.088 38.487 0.066 0.000 1.076 106 N HN -0.049 nan 8.380 nan 0.000 0.455 107 P HA -0.017 nan 4.420 nan 0.000 0.266 107 P C 0.275 177.686 177.300 0.185 0.000 1.195 107 P CA -0.025 63.151 63.100 0.128 0.000 0.768 107 P CB 0.273 32.052 31.700 0.132 0.000 0.838 108 F N 3.245 123.182 119.950 -0.022 0.000 2.091 108 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 108 F C 1.623 177.586 175.800 0.271 0.000 1.103 108 F CA 1.721 59.718 58.000 -0.004 0.000 1.228 108 F CB -0.516 38.274 39.000 -0.350 0.000 0.984 108 F HN 0.180 nan 8.300 nan 0.000 0.477 109 F N 0.521 120.597 119.950 0.210 0.000 2.546 109 F HA -0.083 4.444 4.527 0.000 0.000 0.298 109 F C 1.912 177.756 175.800 0.073 0.000 1.120 109 F CA 0.885 58.961 58.000 0.127 0.000 1.456 109 F CB -1.011 38.078 39.000 0.148 0.000 1.088 109 F HN 0.005 nan 8.300 nan 0.000 0.572 110 D N -0.203 120.336 120.400 0.232 0.000 2.339 110 D HA 0.142 4.782 4.640 -0.000 0.000 0.217 110 D C 0.905 177.227 176.300 0.037 0.000 1.050 110 D CA 0.225 54.298 54.000 0.122 0.000 0.856 110 D CB -0.113 40.751 40.800 0.106 0.000 0.922 110 D HN 0.044 nan 8.370 nan 0.000 0.518 111 A N 2.677 125.495 122.820 -0.004 0.000 2.410 111 A HA 0.337 4.657 4.320 -0.000 0.000 0.292 111 A C -2.058 175.366 177.584 -0.266 0.000 1.232 111 A CA -1.029 50.891 52.037 -0.196 0.000 0.893 111 A CB -0.050 18.687 19.000 -0.439 0.000 1.131 111 A HN -0.059 nan 8.150 nan 0.000 0.530 112 P HA -0.058 nan 4.420 nan 0.000 0.268 112 P C 0.253 177.431 177.300 -0.205 0.000 1.205 112 P CA 0.029 63.048 63.100 -0.134 0.000 0.771 112 P CB 0.476 32.127 31.700 -0.083 0.000 0.858 113 Y N 3.403 123.556 120.300 -0.244 0.000 2.315 113 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 113 Y C 2.403 178.178 175.900 -0.209 0.000 1.154 113 Y CA 2.092 60.026 58.100 -0.275 0.000 1.229 113 Y CB -0.832 37.512 38.460 -0.194 0.000 0.980 113 Y HN 0.480 nan 8.280 nan 0.000 0.540 114 A N -0.131 122.553 122.820 -0.225 0.000 1.978 114 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 114 A C 1.918 179.335 177.584 -0.279 0.000 1.170 114 A CA 2.062 53.960 52.037 -0.231 0.000 0.636 114 A CB -0.642 18.300 19.000 -0.095 0.000 0.810 114 A HN 0.509 nan 8.150 nan 0.000 0.448 115 D N -0.431 119.803 120.400 -0.276 0.000 2.106 115 D HA -0.055 4.585 4.640 -0.000 0.000 0.203 115 D C 2.161 178.276 176.300 -0.308 0.000 0.977 115 D CA 1.348 55.214 54.000 -0.223 0.000 0.844 115 D CB -0.707 39.971 40.800 -0.202 0.000 1.002 115 D HN 0.140 nan 8.370 nan 0.000 0.461 116 V N 1.019 120.636 119.914 -0.495 0.000 2.277 116 V HA -0.300 3.820 4.120 -0.000 0.000 0.253 116 V C 2.579 178.410 176.094 -0.437 0.000 1.067 116 V CA 2.209 64.182 62.300 -0.546 0.000 1.047 116 V CB -0.769 30.533 31.823 -0.867 0.000 0.649 116 V HN 0.203 nan 8.190 nan 0.000 0.447 117 S N -1.122 114.173 115.700 -0.674 0.000 2.382 117 S HA -0.272 4.198 4.470 -0.000 0.000 0.228 117 S C 2.093 176.590 174.600 -0.171 0.000 1.027 117 S CA 2.111 60.004 58.200 -0.511 0.000 0.991 117 S CB -0.268 62.523 63.200 -0.683 0.000 0.823 117 S HN 0.629 nan 8.310 nan 0.000 0.469 118 K N -0.001 120.333 120.400 -0.109 0.000 2.097 118 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 118 K C 2.130 178.830 176.600 0.168 0.000 1.050 118 K CA 1.216 57.543 56.287 0.067 0.000 0.938 118 K CB -0.706 31.869 32.500 0.125 0.000 0.718 118 K HN 0.439 nan 8.250 nan 0.000 0.442 119 G N 0.953 109.800 108.800 0.078 0.000 2.402 119 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 119 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 119 G C 1.456 176.415 174.900 0.099 0.000 1.162 119 G CA 0.775 45.915 45.100 0.066 0.000 0.777 119 G HN 0.232 nan 8.290 nan 0.000 0.539 120 I N -0.484 120.129 120.570 0.070 0.000 2.353 120 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 120 I C 2.408 178.646 176.117 0.202 0.000 1.119 120 I CA 1.084 62.455 61.300 0.118 0.000 1.417 120 I CB -0.391 37.661 38.000 0.087 0.000 1.078 120 I HN 0.299 nan 8.210 nan 0.000 0.421 121 H N 1.278 120.380 119.070 0.053 0.000 2.267 121 H HA -0.193 4.363 4.556 -0.000 0.000 0.297 121 H C 2.418 177.840 175.328 0.156 0.000 1.080 121 H CA 2.003 58.096 56.048 0.075 0.000 1.278 121 H CB 0.141 29.887 29.762 -0.027 0.000 1.365 121 H HN 0.184 nan 8.280 nan 0.000 0.489 122 I N -0.183 120.499 120.570 0.186 0.000 2.353 122 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 122 I C 2.298 178.527 176.117 0.186 0.000 1.119 122 I CA 1.019 62.361 61.300 0.071 0.000 1.417 122 I CB -0.061 37.935 38.000 -0.007 0.000 1.078 122 I HN 0.235 nan 8.210 nan 0.000 0.421 123 S N 0.106 115.928 115.700 0.203 0.000 2.439 123 S HA 0.180 4.650 4.470 -0.000 0.000 0.224 123 S C 1.831 176.540 174.600 0.182 0.000 1.029 123 S CA 0.855 59.179 58.200 0.207 0.000 0.946 123 S CB 0.327 63.607 63.200 0.134 0.000 0.797 123 S HN 0.501 nan 8.310 nan 0.000 0.504 124 A N -0.115 122.812 122.820 0.179 0.000 2.011 124 A HA 0.330 4.650 4.320 -0.000 0.000 0.204 124 A C 1.690 179.384 177.584 0.183 0.000 1.520 124 A CA 0.038 52.155 52.037 0.132 0.000 0.819 124 A CB -1.047 18.035 19.000 0.137 0.000 1.087 124 A HN 0.380 nan 8.150 nan 0.000 0.526 125 Y N 2.115 122.499 120.300 0.141 0.000 2.207 125 Y HA -0.239 4.311 4.550 -0.000 0.000 0.287 125 Y C 2.576 178.583 175.900 0.178 0.000 1.156 125 Y CA 2.103 60.294 58.100 0.152 0.000 1.182 125 Y CB -0.148 38.409 38.460 0.161 0.000 0.979 125 Y HN 0.316 nan 8.280 nan 0.000 0.521 126 S N -0.504 115.378 115.700 0.303 0.000 2.402 126 S HA -0.305 4.165 4.470 -0.000 0.000 0.233 126 S C 1.641 176.312 174.600 0.118 0.000 1.030 126 S CA 1.630 59.970 58.200 0.233 0.000 1.003 126 S CB -0.876 62.562 63.200 0.396 0.000 0.813 126 S HN 0.684 nan 8.310 nan 0.000 0.477 127 Y N 2.169 122.380 120.300 -0.148 0.000 2.181 127 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 127 Y C 2.496 178.296 175.900 -0.167 0.000 1.146 127 Y CA 0.942 58.871 58.100 -0.284 0.000 1.164 127 Y CB -0.768 37.441 38.460 -0.420 0.000 0.982 127 Y HN 0.232 nan 8.280 nan 0.000 0.515 128 A N -1.046 121.698 122.820 -0.127 0.000 1.933 128 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 128 A C 2.354 179.766 177.584 -0.287 0.000 1.175 128 A CA 1.994 53.890 52.037 -0.235 0.000 0.628 128 A CB -0.957 17.852 19.000 -0.318 0.000 0.814 128 A HN 0.493 nan 8.150 nan 0.000 0.444 129 S N -0.209 115.303 115.700 -0.312 0.000 2.335 129 S HA -0.119 4.351 4.470 -0.000 0.000 0.217 129 S C 2.062 176.599 174.600 -0.105 0.000 1.032 129 S CA 1.597 59.694 58.200 -0.173 0.000 0.985 129 S CB -0.481 62.690 63.200 -0.048 0.000 0.896 129 S HN 0.548 nan 8.310 nan 0.000 0.445 130 M N 1.546 121.097 119.600 -0.082 0.000 2.089 130 M HA -0.214 4.266 4.480 -0.000 0.000 0.257 130 M C 2.580 178.790 176.300 -0.150 0.000 1.071 130 M CA 1.762 57.016 55.300 -0.078 0.000 1.096 130 M CB -0.794 31.790 32.600 -0.027 0.000 1.330 130 M HN 0.442 nan 8.290 nan 0.000 0.403 131 A N 0.362 123.035 122.820 -0.246 0.000 1.883 131 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 131 A C 2.136 179.598 177.584 -0.203 0.000 1.186 131 A CA 2.275 54.151 52.037 -0.268 0.000 0.624 131 A CB -0.825 17.975 19.000 -0.334 0.000 0.822 131 A HN 0.520 nan 8.150 nan 0.000 0.444 132 K N -0.421 119.884 120.400 -0.157 0.000 2.063 132 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 132 K C 2.046 178.588 176.600 -0.096 0.000 1.048 132 K CA 1.442 57.665 56.287 -0.107 0.000 0.928 132 K CB -0.323 32.133 32.500 -0.073 0.000 0.713 132 K HN 0.380 nan 8.250 nan 0.000 0.442 133 A N 0.637 123.406 122.820 -0.085 0.000 1.970 133 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 133 A C 1.837 179.373 177.584 -0.080 0.000 1.170 133 A CA 0.819 52.822 52.037 -0.058 0.000 0.645 133 A CB -0.101 18.882 19.000 -0.028 0.000 0.816 133 A HN 0.325 nan 8.150 nan 0.000 0.447 134 L N -1.032 120.122 121.223 -0.116 0.000 2.693 134 L HA 0.161 4.501 4.340 -0.000 0.000 0.235 134 L C 1.883 178.644 176.870 -0.182 0.000 1.127 134 L CA -0.209 54.560 54.840 -0.118 0.000 0.914 134 L CB 0.067 42.067 42.059 -0.098 0.000 1.193 134 L HN 0.226 nan 8.230 nan 0.000 0.502 135 L N 1.377 122.428 121.223 -0.287 0.000 2.044 135 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 135 L C -0.392 176.136 176.870 -0.568 0.000 1.075 135 L CA 1.912 56.435 54.840 -0.529 0.000 0.747 135 L CB -1.388 40.199 42.059 -0.788 0.000 0.903 135 L HN 0.057 nan 8.230 nan 0.000 0.435 136 P HA -0.101 nan 4.420 nan 0.000 0.223 136 P C 0.337 177.637 177.300 0.000 0.000 1.144 136 P CA 1.217 64.298 63.100 -0.031 0.000 0.783 136 P CB -0.155 31.570 31.700 0.042 0.000 0.771 137 I N -5.769 114.767 120.570 -0.057 0.000 2.997 137 I HA 0.436 4.606 4.170 -0.000 0.000 0.329 137 I C -0.281 175.812 176.117 -0.040 0.000 1.367 137 I CA -0.189 61.096 61.300 -0.026 0.000 0.902 137 I CB -0.117 37.871 38.000 -0.020 0.000 2.104 137 I HN -0.297 nan 8.210 nan 0.000 0.581 138 M N 1.521 121.098 119.600 -0.038 0.000 2.386 138 M HA 0.427 4.907 4.480 -0.000 0.000 0.293 138 M C -0.778 175.531 176.300 0.015 0.000 1.120 138 M CA -0.360 54.921 55.300 -0.031 0.000 0.909 138 M CB 2.448 35.001 32.600 -0.079 0.000 1.661 138 M HN 0.287 nan 8.290 nan 0.000 0.452 139 N N 2.811 121.521 118.700 0.015 0.000 2.508 139 N HA 0.283 5.023 4.740 -0.000 0.000 0.264 139 N C -2.563 172.968 175.510 0.034 0.000 1.216 139 N CA -1.132 51.934 53.050 0.027 0.000 0.943 139 N CB 0.390 38.886 38.487 0.015 0.000 1.113 139 N HN 0.262 nan 8.380 nan 0.000 0.447 140 P HA 0.074 nan 4.420 nan 0.000 0.267 140 P C 0.701 178.011 177.300 0.017 0.000 1.205 140 P CA 0.481 63.604 63.100 0.039 0.000 0.765 140 P CB 0.679 32.397 31.700 0.031 0.000 0.828 141 G N 1.651 110.459 108.800 0.015 0.000 2.218 141 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 141 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 141 G C 0.640 175.541 174.900 0.002 0.000 0.994 141 G CA -0.213 44.886 45.100 -0.002 0.000 0.637 141 G HN 0.875 nan 8.290 nan 0.000 0.505 142 G N -0.224 108.582 108.800 0.010 0.000 2.716 142 G HA2 0.527 4.487 3.960 -0.000 0.000 0.251 142 G HA3 0.527 4.487 3.960 -0.000 0.000 0.251 142 G C 0.127 175.032 174.900 0.009 0.000 1.224 142 G CA 1.114 46.218 45.100 0.006 0.000 0.891 142 G HN 1.454 nan 8.290 nan 0.000 0.561 143 S N -1.313 114.393 115.700 0.009 0.000 2.546 143 S HA 0.597 5.067 4.470 -0.000 0.000 0.272 143 S C -0.881 173.731 174.600 0.021 0.000 1.140 143 S CA -0.805 57.409 58.200 0.022 0.000 0.920 143 S CB 0.912 64.134 63.200 0.036 0.000 1.083 143 S HN 0.507 nan 8.310 nan 0.000 0.476 144 I N 3.832 124.422 120.570 0.033 0.000 2.436 144 I HA 0.691 4.861 4.170 -0.000 0.000 0.289 144 I C -0.603 175.598 176.117 0.140 0.000 1.010 144 I CA -1.089 60.236 61.300 0.041 0.000 1.098 144 I CB 1.879 39.848 38.000 -0.052 0.000 1.266 144 I HN 0.420 nan 8.210 nan 0.000 0.434 145 V N 4.867 124.885 119.914 0.174 0.000 2.760 145 V HA 0.953 5.073 4.120 -0.000 0.000 0.309 145 V C -0.454 175.809 176.094 0.282 0.000 1.077 145 V CA 0.029 62.451 62.300 0.203 0.000 0.910 145 V CB 1.902 33.795 31.823 0.117 0.000 1.008 145 V HN 0.858 nan 8.190 nan 0.000 0.424 146 G N 5.590 114.535 108.800 0.241 0.000 2.537 146 G HA2 0.645 4.605 3.960 -0.000 0.000 0.308 146 G HA3 0.645 4.605 3.960 -0.000 0.000 0.308 146 G C -0.935 174.015 174.900 0.084 0.000 1.237 146 G CA -1.077 44.158 45.100 0.225 0.000 0.968 146 G HN 0.626 nan 8.290 nan 0.000 0.481 147 M N 1.355 121.035 119.600 0.134 0.000 2.233 147 M HA 0.418 4.898 4.480 -0.000 0.000 0.355 147 M C -0.768 175.567 176.300 0.058 0.000 1.191 147 M CA -0.797 54.555 55.300 0.086 0.000 1.101 147 M CB 1.117 33.786 32.600 0.116 0.000 1.592 147 M HN 0.610 nan 8.290 nan 0.000 0.461 148 D N 1.424 121.838 120.400 0.023 0.000 2.531 148 D HA 0.602 5.242 4.640 -0.000 0.000 0.244 148 D C -1.939 174.429 176.300 0.114 0.000 1.090 148 D CA -0.371 53.646 54.000 0.028 0.000 0.989 148 D CB 1.873 42.618 40.800 -0.092 0.000 1.433 148 D HN 0.451 nan 8.370 nan 0.000 0.492 149 F N 1.699 121.625 119.950 -0.040 0.000 2.949 149 F HA 0.196 4.723 4.527 -0.000 0.000 0.376 149 F C -0.635 175.131 175.800 -0.056 0.000 1.205 149 F CA -0.910 57.033 58.000 -0.095 0.000 1.155 149 F CB 0.789 39.697 39.000 -0.154 0.000 1.495 149 F HN 0.213 nan 8.300 nan 0.000 0.551 150 D N 7.528 127.741 120.400 -0.312 0.000 7.216 150 D HA -0.144 4.496 4.640 -0.000 0.000 0.166 150 D C -1.641 174.558 176.300 -0.167 0.000 1.310 150 D CA -0.044 53.834 54.000 -0.202 0.000 0.825 150 D CB 0.776 41.480 40.800 -0.159 0.000 1.567 150 D HN 0.298 nan 8.370 nan 0.000 0.908 151 P HA 0.040 nan 4.420 nan 0.000 0.257 151 P C 1.090 178.401 177.300 0.019 0.000 1.281 151 P CA -0.115 63.017 63.100 0.053 0.000 0.826 151 P CB 0.365 32.132 31.700 0.112 0.000 1.237 152 S N 0.060 115.758 115.700 -0.003 0.000 2.387 152 S HA -0.113 4.357 4.470 -0.000 0.000 0.230 152 S C 1.110 175.695 174.600 -0.024 0.000 1.035 152 S CA 1.126 59.322 58.200 -0.006 0.000 1.014 152 S CB -0.254 62.942 63.200 -0.006 0.000 0.836 152 S HN 0.334 nan 8.310 nan 0.000 0.466 153 R N -0.159 120.318 120.500 -0.039 0.000 2.803 153 R HA 0.689 5.029 4.340 -0.000 0.000 0.276 153 R C -0.597 175.675 176.300 -0.047 0.000 0.978 153 R CA -0.600 55.470 56.100 -0.050 0.000 0.939 153 R CB 1.545 31.807 30.300 -0.063 0.000 1.179 153 R HN 0.178 nan 8.270 nan 0.000 0.472 154 A N 3.042 125.820 122.820 -0.070 0.000 2.332 154 A HA 0.635 4.955 4.320 -0.000 0.000 0.258 154 A C 0.199 177.747 177.584 -0.059 0.000 1.087 154 A CA -0.268 51.714 52.037 -0.091 0.000 0.802 154 A CB 0.442 19.340 19.000 -0.169 0.000 1.042 154 A HN 0.826 nan 8.150 nan 0.000 0.489 155 M N 0.199 119.776 119.600 -0.038 0.000 2.773 155 M HA 0.628 5.108 4.480 -0.000 0.000 0.270 155 M C -3.039 173.269 176.300 0.014 0.000 1.238 155 M CA -1.700 53.604 55.300 0.006 0.000 0.832 155 M CB 1.523 34.163 32.600 0.066 0.000 1.672 155 M HN 0.391 nan 8.290 nan 0.000 0.480 156 P HA 0.536 nan 4.420 nan 0.000 0.278 156 P C 0.243 177.597 177.300 0.090 0.000 1.238 156 P CA 0.735 63.857 63.100 0.037 0.000 0.794 156 P CB 1.544 33.264 31.700 0.033 0.000 0.955 157 A N 1.783 124.654 122.820 0.085 0.000 1.475 157 A HA -0.372 3.948 4.320 -0.000 0.000 0.222 157 A C 1.680 179.361 177.584 0.162 0.000 0.487 157 A CA 1.427 53.531 52.037 0.111 0.000 1.107 157 A CB -2.972 16.089 19.000 0.102 0.000 1.460 157 A HN 0.510 nan 8.150 nan 0.000 0.719 158 Y N 1.569 121.898 120.300 0.048 0.000 2.228 158 Y HA -0.212 4.338 4.550 0.000 0.000 0.285 158 Y C 1.679 177.628 175.900 0.082 0.000 1.178 158 Y CA 2.456 60.594 58.100 0.063 0.000 1.202 158 Y CB -0.326 38.212 38.460 0.130 0.000 0.974 158 Y HN 0.773 nan 8.280 nan 0.000 0.527 159 N N -2.092 116.686 118.700 0.131 0.000 1.691 159 N HA -0.382 4.358 4.740 -0.000 0.000 0.146 159 N C 0.879 176.416 175.510 0.046 0.000 0.436 159 N CA 2.430 55.541 53.050 0.101 0.000 1.237 159 N CB -1.811 36.806 38.487 0.216 0.000 1.356 159 N HN 0.498 nan 8.380 nan 0.000 0.422 160 W N -0.003 121.355 121.300 0.096 0.000 2.576 160 W HA 0.281 4.941 4.660 -0.000 0.000 0.270 160 W C 2.473 178.940 176.519 -0.086 0.000 1.255 160 W CA 0.340 57.708 57.345 0.038 0.000 1.314 160 W CB -0.317 29.107 29.460 -0.059 0.000 1.101 160 W HN 0.334 nan 8.180 nan 0.000 0.595 161 M N 0.528 120.073 119.600 -0.091 0.000 2.267 161 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 161 M C 1.816 177.945 176.300 -0.285 0.000 1.063 161 M CA 1.898 56.985 55.300 -0.355 0.000 1.090 161 M CB -0.866 31.237 32.600 -0.827 0.000 1.392 161 M HN -0.150 nan 8.290 nan 0.000 0.422 162 T N -0.976 113.493 114.554 -0.141 0.000 2.759 162 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 162 T C 1.824 176.618 174.700 0.157 0.000 1.042 162 T CA 1.684 63.933 62.100 0.248 0.000 1.140 162 T CB -0.692 68.335 68.868 0.266 0.000 0.864 162 T HN 0.271 nan 8.240 nan 0.000 0.455 163 V N 1.605 121.591 119.914 0.120 0.000 2.453 163 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 163 V C 2.949 179.139 176.094 0.161 0.000 1.048 163 V CA 1.363 63.755 62.300 0.153 0.000 1.049 163 V CB -1.223 30.742 31.823 0.237 0.000 0.672 163 V HN 0.546 nan 8.190 nan 0.000 0.457 164 A N -0.178 122.728 122.820 0.145 0.000 1.902 164 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 164 A C 2.279 179.928 177.584 0.109 0.000 1.181 164 A CA 1.580 53.689 52.037 0.120 0.000 0.623 164 A CB -0.367 18.681 19.000 0.079 0.000 0.818 164 A HN 0.389 nan 8.150 nan 0.000 0.443 165 K N 0.213 120.689 120.400 0.126 0.000 2.097 165 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 165 K C 2.266 178.920 176.600 0.090 0.000 1.050 165 K CA 1.352 57.718 56.287 0.132 0.000 0.938 165 K CB -0.674 31.974 32.500 0.247 0.000 0.718 165 K HN 0.442 nan 8.250 nan 0.000 0.442 166 S N 1.146 116.907 115.700 0.102 0.000 2.368 166 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 166 S C 2.088 176.736 174.600 0.080 0.000 1.030 166 S CA 1.228 59.477 58.200 0.081 0.000 0.999 166 S CB -0.167 63.084 63.200 0.085 0.000 0.844 166 S HN 0.439 nan 8.310 nan 0.000 0.459 167 A N 1.327 124.206 122.820 0.098 0.000 1.898 167 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 167 A C 2.095 179.725 177.584 0.076 0.000 1.181 167 A CA 1.027 53.126 52.037 0.104 0.000 0.620 167 A CB -0.731 18.345 19.000 0.127 0.000 0.819 167 A HN 0.467 nan 8.150 nan 0.000 0.442 168 L N -0.399 120.848 121.223 0.041 0.000 2.042 168 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 168 L C 2.551 179.362 176.870 -0.098 0.000 1.076 168 L CA 2.061 56.871 54.840 -0.050 0.000 0.749 168 L CB -0.403 41.609 42.059 -0.078 0.000 0.893 168 L HN 0.534 nan 8.230 nan 0.000 0.432 169 E N -1.026 119.145 120.200 -0.048 0.000 2.051 169 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 169 E C 2.242 178.842 176.600 -0.000 0.000 0.991 169 E CA 1.452 57.822 56.400 -0.049 0.000 0.799 169 E CB -0.119 29.571 29.700 -0.016 0.000 0.748 169 E HN 0.372 nan 8.360 nan 0.000 0.449 170 S N 0.166 115.901 115.700 0.059 0.000 2.368 170 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 170 S C 2.128 176.862 174.600 0.224 0.000 1.030 170 S CA 0.806 59.089 58.200 0.138 0.000 0.999 170 S CB -0.065 63.240 63.200 0.174 0.000 0.844 170 S HN 0.056 nan 8.310 nan 0.000 0.459 171 V N 2.494 122.509 119.914 0.167 0.000 2.407 171 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 171 V C 2.336 178.546 176.094 0.193 0.000 1.055 171 V CA 2.047 64.464 62.300 0.195 0.000 1.049 171 V CB -1.109 30.791 31.823 0.128 0.000 0.662 171 V HN 0.577 nan 8.190 nan 0.000 0.455 172 N N 0.741 119.467 118.700 0.044 0.000 2.025 172 N HA -0.228 4.512 4.740 -0.000 0.000 0.194 172 N C 1.962 177.527 175.510 0.091 0.000 1.044 172 N CA 1.925 54.994 53.050 0.032 0.000 0.851 172 N CB -0.282 38.110 38.487 -0.158 0.000 1.036 172 N HN 0.338 nan 8.380 nan 0.000 0.422 173 R N -1.293 119.220 120.500 0.022 0.000 2.119 173 R HA -0.150 4.190 4.340 -0.000 0.000 0.246 173 R C 2.116 178.343 176.300 -0.121 0.000 1.146 173 R CA 1.899 57.955 56.100 -0.074 0.000 0.962 173 R CB -0.482 29.721 30.300 -0.161 0.000 0.863 173 R HN 0.319 nan 8.270 nan 0.000 0.442 174 F N -0.547 119.434 119.950 0.051 0.000 2.128 174 F HA -0.178 4.349 4.527 -0.000 0.000 0.295 174 F C 2.404 178.239 175.800 0.058 0.000 1.100 174 F CA 0.975 59.006 58.000 0.051 0.000 1.260 174 F CB -0.451 38.577 39.000 0.047 0.000 1.009 174 F HN -0.208 nan 8.300 nan 0.000 0.476 175 V N 0.252 120.314 119.914 0.247 0.000 2.324 175 V HA -0.399 3.721 4.120 -0.000 0.000 0.250 175 V C 2.561 178.726 176.094 0.118 0.000 1.060 175 V CA 1.839 64.236 62.300 0.161 0.000 1.042 175 V CB -1.372 30.554 31.823 0.172 0.000 0.650 175 V HN 0.404 nan 8.190 nan 0.000 0.450 176 A N -0.249 122.635 122.820 0.107 0.000 1.873 176 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 176 A C 2.335 179.958 177.584 0.064 0.000 1.193 176 A CA 2.324 54.403 52.037 0.070 0.000 0.629 176 A CB -0.638 18.385 19.000 0.038 0.000 0.826 176 A HN 0.515 nan 8.150 nan 0.000 0.447 177 R N -0.572 119.961 120.500 0.054 0.000 2.134 177 R HA -0.195 4.145 4.340 -0.000 0.000 0.248 177 R C 2.206 178.563 176.300 0.095 0.000 1.143 177 R CA 1.806 57.944 56.100 0.063 0.000 0.957 177 R CB -0.348 30.000 30.300 0.080 0.000 0.867 177 R HN 0.639 nan 8.270 nan 0.000 0.441 178 E N 0.092 120.367 120.200 0.124 0.000 2.028 178 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 178 E C 2.042 178.779 176.600 0.228 0.000 0.984 178 E CA 1.245 57.741 56.400 0.159 0.000 0.800 178 E CB -0.405 29.382 29.700 0.144 0.000 0.758 178 E HN 0.354 nan 8.360 nan 0.000 0.448 179 A N 1.614 124.530 122.820 0.159 0.000 2.019 179 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 179 A C 2.443 180.143 177.584 0.194 0.000 1.164 179 A CA 1.749 53.880 52.037 0.158 0.000 0.644 179 A CB -1.101 17.921 19.000 0.037 0.000 0.805 179 A HN 0.326 nan 8.150 nan 0.000 0.449 180 G N 0.074 108.952 108.800 0.131 0.000 2.440 180 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 180 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 180 G C 1.621 176.569 174.900 0.080 0.000 1.154 180 G CA 1.171 46.324 45.100 0.088 0.000 0.767 180 G HN 0.597 nan 8.290 nan 0.000 0.552 181 K N -0.392 120.050 120.400 0.070 0.000 2.059 181 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 181 K C 2.055 178.613 176.600 -0.069 0.000 1.050 181 K CA 1.672 57.930 56.287 -0.047 0.000 0.927 181 K CB -0.386 32.016 32.500 -0.163 0.000 0.714 181 K HN 0.488 nan 8.250 nan 0.000 0.447 182 Y N -0.121 120.179 120.300 -0.000 0.000 2.578 182 Y HA 0.082 4.632 4.550 -0.000 0.000 0.297 182 Y C 1.398 177.295 175.900 -0.005 0.000 1.176 182 Y CA 0.566 58.664 58.100 -0.003 0.000 1.315 182 Y CB 0.066 38.523 38.460 -0.005 0.000 1.031 182 Y HN 0.284 nan 8.280 nan 0.000 0.524 183 G N 0.249 109.125 108.800 0.127 0.000 2.160 183 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 183 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 183 G C -0.397 174.543 174.900 0.066 0.000 1.022 183 G CA 0.186 45.329 45.100 0.071 0.000 0.741 183 G HN 0.158 nan 8.290 nan 0.000 0.508 184 V N 0.500 120.465 119.914 0.086 0.000 2.513 184 V HA 0.594 4.714 4.120 -0.000 0.000 0.299 184 V C 0.794 176.914 176.094 0.044 0.000 1.035 184 V CA -0.963 61.367 62.300 0.049 0.000 0.889 184 V CB 1.631 33.467 31.823 0.022 0.000 0.988 184 V HN 0.415 nan 8.190 nan 0.000 0.440 185 R N 2.005 122.526 120.500 0.034 0.000 2.457 185 R HA 0.648 4.988 4.340 -0.000 0.000 0.284 185 R C -0.239 176.092 176.300 0.052 0.000 1.024 185 R CA -0.286 55.839 56.100 0.040 0.000 1.025 185 R CB 1.491 31.812 30.300 0.036 0.000 1.063 185 R HN 0.667 nan 8.270 nan 0.000 0.493 186 S N 1.691 117.433 115.700 0.070 0.000 2.532 186 S HA 0.486 4.956 4.470 -0.000 0.000 0.299 186 S C -1.124 173.539 174.600 0.106 0.000 1.105 186 S CA -0.758 57.512 58.200 0.118 0.000 1.018 186 S CB 0.644 63.933 63.200 0.147 0.000 1.021 186 S HN 0.618 nan 8.310 nan 0.000 0.483 187 N N 2.448 121.220 118.700 0.120 0.000 2.591 187 N HA 0.495 5.235 4.740 -0.000 0.000 0.263 187 N C -2.043 173.483 175.510 0.026 0.000 1.308 187 N CA -0.592 52.491 53.050 0.055 0.000 0.837 187 N CB 1.488 40.005 38.487 0.050 0.000 1.548 187 N HN 0.400 nan 8.380 nan 0.000 0.493 188 L N 0.841 122.031 121.223 -0.054 0.000 2.333 188 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 188 L C -0.583 176.224 176.870 -0.106 0.000 1.010 188 L CA -0.884 53.890 54.840 -0.110 0.000 0.818 188 L CB 1.948 43.891 42.059 -0.192 0.000 1.306 188 L HN 0.292 nan 8.230 nan 0.000 0.430 189 V N 2.412 122.274 119.914 -0.086 0.000 2.350 189 V HA 0.636 4.756 4.120 -0.000 0.000 0.285 189 V C 0.046 176.055 176.094 -0.141 0.000 1.014 189 V CA -0.921 61.321 62.300 -0.097 0.000 0.831 189 V CB 1.351 33.173 31.823 -0.003 0.000 1.000 189 V HN 0.846 nan 8.190 nan 0.000 0.433 190 A N 4.651 127.278 122.820 -0.322 0.000 2.350 190 A HA 0.798 5.118 4.320 -0.000 0.000 0.293 190 A C 0.437 177.938 177.584 -0.139 0.000 1.231 190 A CA 0.092 51.937 52.037 -0.320 0.000 0.883 190 A CB 0.295 18.854 19.000 -0.736 0.000 1.133 190 A HN 1.186 nan 8.150 nan 0.000 0.533 191 A N 2.729 125.545 122.820 -0.006 0.000 2.340 191 A HA 0.781 5.101 4.320 -0.000 0.000 0.331 191 A C 0.739 178.282 177.584 -0.068 0.000 1.140 191 A CA -0.017 52.047 52.037 0.044 0.000 0.801 191 A CB 0.726 19.808 19.000 0.136 0.000 1.234 191 A HN 1.537 nan 8.150 nan 0.000 0.469 192 G N 0.905 109.430 108.800 -0.459 0.000 2.716 192 G HA2 0.471 4.431 3.960 -0.000 0.000 0.251 192 G HA3 0.471 4.431 3.960 -0.000 0.000 0.251 192 G C -2.422 172.139 174.900 -0.565 0.000 1.224 192 G CA -0.971 43.435 45.100 -1.158 0.000 0.891 192 G HN 0.571 nan 8.290 nan 0.000 0.561 193 P HA 0.250 nan 4.420 nan 0.000 0.271 193 P C -0.673 176.636 177.300 0.016 0.000 1.216 193 P CA 0.039 62.921 63.100 -0.363 0.000 0.771 193 P CB 1.243 32.669 31.700 -0.457 0.000 0.864 194 I N 3.384 123.945 120.570 -0.016 0.000 2.533 194 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 194 I C 1.007 177.118 176.117 -0.010 0.000 1.056 194 I CA -1.051 60.276 61.300 0.044 0.000 1.057 194 I CB 1.941 39.979 38.000 0.063 0.000 1.240 194 I HN 0.234 nan 8.210 nan 0.000 0.423 195 R N 4.340 124.837 120.500 -0.005 0.000 3.419 195 R HA 0.026 4.366 4.340 -0.000 0.000 0.236 195 R C -0.354 175.945 176.300 -0.000 0.000 1.375 195 R CA 0.315 56.410 56.100 -0.008 0.000 0.977 195 R CB -0.973 29.322 30.300 -0.009 0.000 1.121 195 R HN 0.602 nan 8.270 nan 0.000 0.516 206 A N -0.037 122.789 122.820 0.010 0.000 2.032 206 A HA 0.068 4.388 4.320 -0.000 0.000 0.221 206 A C 2.224 179.814 177.584 0.011 0.000 1.165 206 A CA 1.701 53.744 52.037 0.009 0.000 0.645 206 A CB -0.083 18.921 19.000 0.008 0.000 0.807 206 A HN 0.520 nan 8.150 nan 0.000 0.453 207 L N -2.060 119.170 121.223 0.013 0.000 2.127 207 L HA 0.345 4.685 4.340 -0.000 0.000 0.203 207 L C 1.415 178.294 176.870 0.016 0.000 1.080 207 L CA 1.575 56.423 54.840 0.015 0.000 0.768 207 L CB -0.820 41.249 42.059 0.017 0.000 0.924 207 L HN 0.640 nan 8.230 nan 0.000 0.444 208 G N -2.198 106.611 108.800 0.016 0.000 2.369 208 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.293 208 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.293 208 G C 0.028 174.938 174.900 0.017 0.000 1.301 208 G CA -0.321 44.788 45.100 0.016 0.000 0.913 208 G HN -0.182 nan 8.290 nan 0.000 0.540 209 E N 0.144 120.353 120.200 0.016 0.000 2.070 209 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 209 E C 2.303 178.914 176.600 0.018 0.000 1.004 209 E CA 2.221 58.631 56.400 0.016 0.000 0.805 209 E CB -0.139 29.570 29.700 0.015 0.000 0.744 209 E HN 0.624 nan 8.360 nan 0.000 0.451 210 E N 1.080 121.292 120.200 0.019 0.000 2.047 210 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 210 E C 2.001 178.615 176.600 0.024 0.000 0.987 210 E CA 1.296 57.709 56.400 0.021 0.000 0.799 210 E CB -0.503 29.210 29.700 0.022 0.000 0.752 210 E HN 0.280 nan 8.360 nan 0.000 0.449 211 A N 1.078 123.913 122.820 0.024 0.000 1.855 211 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 211 A C 2.530 180.129 177.584 0.025 0.000 1.191 211 A CA 1.661 53.714 52.037 0.026 0.000 0.613 211 A CB -1.439 17.576 19.000 0.024 0.000 0.829 211 A HN 0.345 nan 8.150 nan 0.000 0.442 212 G N -0.825 107.988 108.800 0.022 0.000 2.499 212 G HA2 0.013 3.973 3.960 -0.000 0.000 0.221 212 G HA3 0.013 3.973 3.960 -0.000 0.000 0.221 212 G C 1.487 176.401 174.900 0.025 0.000 1.109 212 G CA 1.587 46.700 45.100 0.021 0.000 0.749 212 G HN 0.791 nan 8.290 nan 0.000 0.568 213 A N -0.155 122.680 122.820 0.025 0.000 1.862 213 A HA 0.189 4.509 4.320 -0.000 0.000 0.211 213 A C 2.265 179.869 177.584 0.033 0.000 1.220 213 A CA 1.623 53.676 52.037 0.027 0.000 0.616 213 A CB -0.380 18.634 19.000 0.024 0.000 0.878 213 A HN 0.261 nan 8.150 nan 0.000 0.453 214 Q N 0.261 120.081 119.800 0.033 0.000 2.062 214 Q HA -0.164 4.176 4.340 -0.000 0.000 0.209 214 Q C 1.861 177.890 176.000 0.049 0.000 0.996 214 Q CA 2.241 58.068 55.803 0.039 0.000 0.859 214 Q CB -0.482 28.279 28.738 0.037 0.000 0.920 214 Q HN 0.727 nan 8.270 nan 0.000 0.415 215 I N -0.432 120.165 120.570 0.044 0.000 2.394 215 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 215 I C 2.040 178.187 176.117 0.051 0.000 1.136 215 I CA 0.850 62.177 61.300 0.045 0.000 1.425 215 I CB -0.139 37.878 38.000 0.027 0.000 1.079 215 I HN 0.252 nan 8.210 nan 0.000 0.425 216 Q N 0.495 120.323 119.800 0.047 0.000 2.436 216 Q HA -0.122 4.218 4.340 -0.000 0.000 0.209 216 Q C 1.815 177.854 176.000 0.064 0.000 0.965 216 Q CA 0.967 56.800 55.803 0.051 0.000 0.910 216 Q CB 0.121 28.883 28.738 0.040 0.000 0.980 216 Q HN 0.371 nan 8.270 nan 0.000 0.491 217 L N -1.173 120.090 121.223 0.067 0.000 2.298 217 L HA 0.114 4.454 4.340 -0.000 0.000 0.209 217 L C 1.376 178.312 176.870 0.109 0.000 1.084 217 L CA 0.931 55.815 54.840 0.073 0.000 0.816 217 L CB 0.083 42.176 42.059 0.057 0.000 0.967 217 L HN 0.246 nan 8.230 nan 0.000 0.460 218 L N -0.877 120.425 121.223 0.131 0.000 2.156 218 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 218 L C 2.058 179.093 176.870 0.275 0.000 1.095 218 L CA 0.952 55.922 54.840 0.217 0.000 0.770 218 L CB -0.519 41.657 42.059 0.196 0.000 0.914 218 L HN 0.341 nan 8.230 nan 0.000 0.439 219 E N 0.088 120.398 120.200 0.183 0.000 2.318 219 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 219 E C 1.642 178.366 176.600 0.206 0.000 0.998 219 E CA 0.378 56.898 56.400 0.200 0.000 0.859 219 E CB 0.100 29.878 29.700 0.130 0.000 0.812 219 E HN 0.545 nan 8.360 nan 0.000 0.492 220 E N 0.939 121.231 120.200 0.153 0.000 2.107 220 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 220 E C 2.183 178.860 176.600 0.129 0.000 0.982 220 E CA 0.892 57.365 56.400 0.121 0.000 0.809 220 E CB -0.059 29.690 29.700 0.082 0.000 0.756 220 E HN 0.299 nan 8.360 nan 0.000 0.459 221 G N 0.481 109.367 108.800 0.142 0.000 2.408 221 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 221 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 221 G C 1.179 176.136 174.900 0.096 0.000 1.156 221 G CA -0.053 45.102 45.100 0.091 0.000 0.793 221 G HN 0.250 nan 8.290 nan 0.000 0.535 222 W N 1.320 122.631 121.300 0.018 0.000 2.379 222 W HA -0.074 4.586 4.660 -0.000 0.000 0.307 222 W C 2.189 178.751 176.519 0.072 0.000 1.200 222 W CA 1.593 58.932 57.345 -0.010 0.000 1.297 222 W CB -0.182 29.233 29.460 -0.074 0.000 1.140 222 W HN 0.234 nan 8.180 nan 0.000 0.507 223 D N 0.074 120.706 120.400 0.386 0.000 2.116 223 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 223 D C 2.030 178.426 176.300 0.161 0.000 0.998 223 D CA 1.720 55.903 54.000 0.304 0.000 0.836 223 D CB -0.344 40.598 40.800 0.237 0.000 0.951 223 D HN 0.256 nan 8.370 nan 0.000 0.449 224 Q N -0.367 119.493 119.800 0.101 0.000 2.030 224 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 224 Q C 2.528 178.521 176.000 -0.011 0.000 0.986 224 Q CA 1.471 57.295 55.803 0.036 0.000 0.843 224 Q CB 0.011 28.758 28.738 0.016 0.000 0.904 224 Q HN 0.252 nan 8.270 nan 0.000 0.420 225 R N 0.192 120.650 120.500 -0.071 0.000 2.075 225 R HA 0.087 4.427 4.340 -0.000 0.000 0.226 225 R C 0.696 176.921 176.300 -0.124 0.000 1.114 225 R CA 0.526 56.537 56.100 -0.148 0.000 0.972 225 R CB -0.136 29.989 30.300 -0.292 0.000 0.869 225 R HN 0.068 nan 8.270 nan 0.000 0.437 226 A N 2.994 125.763 122.820 -0.084 0.000 2.526 226 A HA 0.081 4.401 4.320 -0.000 0.000 0.267 226 A C -1.620 175.990 177.584 0.044 0.000 1.095 226 A CA -0.996 51.048 52.037 0.011 0.000 0.775 226 A CB 0.010 19.123 19.000 0.190 0.000 1.036 226 A HN 0.115 nan 8.150 nan 0.000 0.510 227 P HA -0.168 nan 4.420 nan 0.000 0.221 227 P C 0.784 178.110 177.300 0.044 0.000 1.145 227 P CA 1.314 64.422 63.100 0.014 0.000 0.795 227 P CB -0.159 31.536 31.700 -0.009 0.000 0.775 228 I N -5.285 115.332 120.570 0.079 0.000 3.816 228 I HA 0.534 4.704 4.170 -0.000 0.000 0.334 228 I C 0.587 176.777 176.117 0.122 0.000 1.551 228 I CA -0.492 60.861 61.300 0.088 0.000 1.153 228 I CB -0.264 37.789 38.000 0.089 0.000 1.197 228 I HN -0.085 nan 8.210 nan 0.000 0.439 229 G N 1.405 110.291 108.800 0.143 0.000 2.894 229 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.247 229 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.247 229 G C -1.160 173.940 174.900 0.334 0.000 1.442 229 G CA 0.023 45.236 45.100 0.188 0.000 0.897 229 G HN 0.646 nan 8.290 nan 0.000 0.550 230 W N 0.769 122.137 121.300 0.114 0.000 3.479 230 W HA 0.548 5.208 4.660 0.000 0.000 0.304 230 W C -1.515 175.058 176.519 0.091 0.000 1.243 230 W CA -0.799 56.631 57.345 0.140 0.000 1.202 230 W CB 1.919 31.549 29.460 0.282 0.000 1.346 230 W HN 0.760 nan 8.180 nan 0.000 0.539 231 N N 5.077 123.249 118.700 -0.881 0.000 2.564 231 N HA 0.184 4.924 4.740 -0.000 0.000 0.248 231 N C 1.190 176.328 175.510 -0.619 0.000 0.986 231 N CA -0.323 52.395 53.050 -0.553 0.000 0.921 231 N CB 0.882 39.138 38.487 -0.384 0.000 1.136 231 N HN 0.457 nan 8.380 nan 0.000 0.509 232 M N 0.888 120.375 119.600 -0.188 0.000 2.426 232 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 232 M C 0.596 176.856 176.300 -0.065 0.000 1.068 232 M CA 1.544 56.856 55.300 0.020 0.000 1.066 232 M CB -0.246 32.417 32.600 0.105 0.000 1.399 232 M HN 0.134 nan 8.290 nan 0.000 0.449 233 K N 0.223 120.547 120.400 -0.126 0.000 2.352 233 K HA 0.134 4.454 4.320 -0.000 0.000 0.194 233 K C -0.174 176.333 176.600 -0.155 0.000 1.038 233 K CA 0.309 56.533 56.287 -0.106 0.000 1.023 233 K CB 0.294 32.748 32.500 -0.078 0.000 0.840 233 K HN 0.206 nan 8.250 nan 0.000 0.519 234 D N -0.208 120.051 120.400 -0.236 0.000 2.381 234 D HA 0.312 4.952 4.640 -0.000 0.000 0.235 234 D C -0.109 176.006 176.300 -0.308 0.000 1.068 234 D CA -0.388 53.453 54.000 -0.265 0.000 0.832 234 D CB 1.548 42.204 40.800 -0.241 0.000 1.101 234 D HN 0.071 nan 8.370 nan 0.000 0.515 235 A N 2.851 125.456 122.820 -0.358 0.000 2.275 235 A HA 0.060 4.380 4.320 -0.000 0.000 0.212 235 A C 1.829 179.305 177.584 -0.181 0.000 1.201 235 A CA 0.335 52.214 52.037 -0.263 0.000 0.843 235 A CB -0.105 18.711 19.000 -0.306 0.000 0.873 235 A HN 0.581 nan 8.150 nan 0.000 0.492 236 T N 1.704 116.140 114.554 -0.198 0.000 2.652 236 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 236 T C -0.324 174.356 174.700 -0.034 0.000 1.039 236 T CA 1.995 64.048 62.100 -0.078 0.000 1.153 236 T CB -1.106 67.722 68.868 -0.066 0.000 0.863 236 T HN 0.396 nan 8.240 nan 0.000 0.428 237 P HA -0.001 nan 4.420 nan 0.000 0.219 237 P C 1.540 178.879 177.300 0.064 0.000 1.146 237 P CA 0.511 63.608 63.100 -0.004 0.000 0.808 237 P CB -0.200 31.476 31.700 -0.040 0.000 0.779 238 V N -0.002 119.957 119.914 0.075 0.000 2.379 238 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 238 V C 2.477 178.625 176.094 0.090 0.000 1.044 238 V CA 2.051 64.422 62.300 0.119 0.000 1.036 238 V CB -1.565 30.346 31.823 0.148 0.000 0.664 238 V HN 0.095 nan 8.190 nan 0.000 0.453 239 A N -0.048 122.816 122.820 0.073 0.000 1.902 239 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 239 A C 2.254 179.875 177.584 0.062 0.000 1.181 239 A CA 1.967 54.050 52.037 0.077 0.000 0.623 239 A CB -0.401 18.654 19.000 0.092 0.000 0.818 239 A HN 0.549 nan 8.150 nan 0.000 0.443 240 K N -0.770 119.661 120.400 0.051 0.000 2.057 240 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 240 K C 2.113 178.749 176.600 0.060 0.000 1.049 240 K CA 1.749 58.063 56.287 0.046 0.000 0.931 240 K CB -0.481 32.038 32.500 0.033 0.000 0.714 240 K HN 0.471 nan 8.250 nan 0.000 0.440 241 T N 1.162 115.759 114.554 0.073 0.000 2.652 241 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 241 T C 2.027 176.774 174.700 0.078 0.000 1.039 241 T CA 1.515 63.664 62.100 0.083 0.000 1.153 241 T CB -0.356 68.570 68.868 0.097 0.000 0.863 241 T HN -0.052 nan 8.240 nan 0.000 0.428 242 V N 0.872 120.831 119.914 0.075 0.000 2.392 242 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 242 V C 2.810 178.946 176.094 0.071 0.000 1.059 242 V CA 1.397 63.741 62.300 0.073 0.000 1.051 242 V CB -0.795 31.073 31.823 0.075 0.000 0.658 242 V HN 0.638 nan 8.190 nan 0.000 0.455 243 C N 0.015 119.355 119.300 0.066 0.000 2.435 243 C HA -0.007 4.453 4.460 -0.000 0.000 0.279 243 C C 2.999 178.040 174.990 0.085 0.000 1.321 243 C CA 0.604 59.661 59.018 0.065 0.000 1.752 243 C CB -1.277 26.494 27.740 0.052 0.000 1.959 243 C HN 0.632 nan 8.230 nan 0.000 0.500 244 A N -0.088 122.785 122.820 0.090 0.000 2.067 244 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 244 A C 1.968 179.626 177.584 0.123 0.000 1.158 244 A CA 1.190 53.298 52.037 0.118 0.000 0.661 244 A CB -0.314 18.748 19.000 0.104 0.000 0.801 244 A HN 0.475 nan 8.150 nan 0.000 0.452 245 L N -0.789 120.492 121.223 0.096 0.000 2.209 245 L HA 0.074 4.414 4.340 -0.000 0.000 0.207 245 L C 2.205 179.121 176.870 0.077 0.000 1.094 245 L CA 1.147 56.038 54.840 0.085 0.000 0.790 245 L CB -1.221 40.883 42.059 0.075 0.000 0.932 245 L HN 0.386 nan 8.230 nan 0.000 0.447 246 L N -0.680 120.589 121.223 0.076 0.000 2.395 246 L HA -0.048 4.292 4.340 -0.000 0.000 0.218 246 L C 1.793 178.706 176.870 0.071 0.000 1.130 246 L CA 0.070 54.949 54.840 0.064 0.000 0.826 246 L CB -0.336 41.757 42.059 0.057 0.000 0.941 246 L HN 0.278 nan 8.230 nan 0.000 0.451 247 S N -0.986 114.778 115.700 0.106 0.000 2.632 247 S HA 0.069 4.539 4.470 -0.000 0.000 0.267 247 S C 0.458 175.105 174.600 0.079 0.000 1.193 247 S CA -0.442 57.846 58.200 0.147 0.000 1.003 247 S CB 0.678 64.050 63.200 0.285 0.000 1.073 247 S HN 0.097 nan 8.310 nan 0.000 0.553 248 D N -0.686 119.723 120.400 0.014 0.000 2.388 248 D HA 0.225 4.865 4.640 -0.000 0.000 0.221 248 D C -0.484 175.467 176.300 -0.581 0.000 1.133 248 D CA 0.161 53.989 54.000 -0.287 0.000 0.831 248 D CB -0.236 40.323 40.800 -0.403 0.000 0.962 248 D HN 0.631 nan 8.370 nan 0.000 0.502 249 W N 0.152 121.466 121.300 0.022 0.000 2.991 249 W HA 0.390 5.050 4.660 0.000 0.000 0.391 249 W C 0.267 176.802 176.519 0.027 0.000 1.054 249 W CA -0.201 57.158 57.345 0.023 0.000 1.856 249 W CB 0.714 30.188 29.460 0.023 0.000 1.132 249 W HN -0.169 nan 8.180 nan 0.000 0.601 250 L N 2.116 123.416 121.223 0.128 0.000 2.804 250 L HA 0.216 4.556 4.340 -0.000 0.000 0.294 250 L C -1.547 175.345 176.870 0.036 0.000 1.355 250 L CA -0.848 54.047 54.840 0.091 0.000 0.749 250 L CB 1.118 43.240 42.059 0.105 0.000 1.103 250 L HN -0.266 nan 8.230 nan 0.000 0.542 251 P HA 0.014 nan 4.420 nan 0.000 0.235 251 P C 1.059 178.351 177.300 -0.013 0.000 1.177 251 P CA 0.530 63.611 63.100 -0.031 0.000 0.785 251 P CB 0.608 32.255 31.700 -0.089 0.000 0.885 252 A N -0.369 122.452 122.820 0.001 0.000 2.308 252 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 252 A C 1.024 178.619 177.584 0.018 0.000 1.216 252 A CA 0.439 52.480 52.037 0.007 0.000 0.864 252 A CB -0.632 18.373 19.000 0.008 0.000 0.902 252 A HN 0.264 nan 8.150 nan 0.000 0.499 253 T N -1.011 113.559 114.554 0.026 0.000 2.786 253 T HA 0.568 4.918 4.350 -0.000 0.000 0.283 253 T C -0.549 174.171 174.700 0.034 0.000 0.992 253 T CA 0.141 62.261 62.100 0.033 0.000 0.954 253 T CB 1.276 70.172 68.868 0.046 0.000 0.934 253 T HN 0.204 nan 8.240 nan 0.000 0.440 254 T N 1.927 116.498 114.554 0.029 0.000 2.792 254 T HA 0.584 4.934 4.350 -0.000 0.000 0.303 254 T C 0.889 175.603 174.700 0.023 0.000 1.310 254 T CA 0.641 62.760 62.100 0.032 0.000 1.007 254 T CB 0.768 69.656 68.868 0.032 0.000 1.335 254 T HN 1.830 nan 8.240 nan 0.000 0.504 255 G N 2.145 110.962 108.800 0.027 0.000 2.233 255 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.270 255 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.270 255 G C -0.102 174.799 174.900 0.001 0.000 1.011 255 G CA 0.966 46.072 45.100 0.009 0.000 0.762 255 G HN 0.878 nan 8.290 nan 0.000 0.511 256 D N -0.937 119.470 120.400 0.011 0.000 2.654 256 D HA 0.753 5.393 4.640 -0.000 0.000 0.255 256 D C 0.205 176.505 176.300 -0.001 0.000 1.101 256 D CA -0.728 53.283 54.000 0.020 0.000 1.116 256 D CB 1.105 41.929 40.800 0.040 0.000 1.348 256 D HN 0.131 nan 8.370 nan 0.000 0.609 257 I N 1.477 122.061 120.570 0.022 0.000 2.478 257 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 257 I C -0.572 175.541 176.117 -0.008 0.000 1.042 257 I CA -0.612 60.640 61.300 -0.079 0.000 1.067 257 I CB 1.905 39.805 38.000 -0.167 0.000 1.233 257 I HN 0.195 nan 8.210 nan 0.000 0.431 258 I N 5.637 126.164 120.570 -0.071 0.000 2.385 258 I HA 0.276 4.446 4.170 -0.000 0.000 0.294 258 I C -1.020 175.047 176.117 -0.083 0.000 0.988 258 I CA -0.559 60.772 61.300 0.052 0.000 1.265 258 I CB 1.131 39.172 38.000 0.067 0.000 1.388 258 I HN 0.375 nan 8.210 nan 0.000 0.480 259 Y N 4.713 125.026 120.300 0.022 0.000 2.417 259 Y HA 0.514 5.064 4.550 -0.000 0.000 0.336 259 Y C 0.386 176.334 175.900 0.080 0.000 0.961 259 Y CA -0.818 57.275 58.100 -0.012 0.000 1.215 259 Y CB 1.532 39.936 38.460 -0.093 0.000 1.120 259 Y HN 0.547 nan 8.280 nan 0.000 0.499 260 A N 3.044 125.963 122.820 0.165 0.000 2.969 260 A HA 0.425 4.745 4.320 -0.000 0.000 0.328 260 A C -0.240 177.514 177.584 0.282 0.000 1.355 260 A CA -0.445 51.741 52.037 0.247 0.000 1.018 260 A CB -0.499 18.634 19.000 0.221 0.000 1.159 260 A HN 0.718 nan 8.150 nan 0.000 0.505 261 D N -0.110 120.433 120.400 0.239 0.000 2.822 261 D HA 0.233 4.873 4.640 -0.000 0.000 0.327 261 D C 0.816 177.224 176.300 0.180 0.000 1.577 261 D CA 0.362 54.308 54.000 -0.091 0.000 0.785 261 D CB -0.613 40.245 40.800 0.097 0.000 1.199 261 D HN 0.975 nan 8.370 nan 0.000 0.443 262 G N 0.143 109.222 108.800 0.465 0.000 2.175 262 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.265 262 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.265 262 G C 1.285 176.309 174.900 0.206 0.000 0.979 262 G CA 0.698 46.052 45.100 0.423 0.000 0.663 262 G HN 1.522 nan 8.290 nan 0.000 0.533 263 G N -1.158 107.748 108.800 0.176 0.000 2.153 263 G HA2 0.074 4.034 3.960 -0.000 0.000 0.252 263 G HA3 0.074 4.034 3.960 -0.000 0.000 0.252 263 G C 1.555 176.415 174.900 -0.066 0.000 0.994 263 G CA 1.283 46.423 45.100 0.067 0.000 0.698 263 G HN 2.084 nan 8.290 nan 0.000 0.521 264 A N 0.277 123.038 122.820 -0.098 0.000 1.933 264 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 264 A C 1.808 179.155 177.584 -0.396 0.000 1.175 264 A CA 2.249 54.059 52.037 -0.377 0.000 0.628 264 A CB -0.705 17.755 19.000 -0.899 0.000 0.814 264 A HN 1.624 nan 8.150 nan 0.000 0.444 265 H N -1.176 117.674 119.070 -0.367 0.000 2.561 265 H HA 0.029 4.585 4.556 -0.000 0.000 0.278 265 H C 1.483 176.640 175.328 -0.286 0.000 1.014 265 H CA 1.524 57.370 56.048 -0.337 0.000 1.211 265 H CB -0.484 29.126 29.762 -0.252 0.000 1.365 265 H HN 0.420 nan 8.280 nan 0.000 0.594 266 T N -2.601 111.551 114.554 -0.671 0.000 3.086 266 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 266 T C 0.391 174.898 174.700 -0.322 0.000 1.074 266 T CA -0.529 61.236 62.100 -0.559 0.000 0.988 266 T CB 0.159 68.722 68.868 -0.507 0.000 0.988 266 T HN 0.250 nan 8.240 nan 0.000 0.530 267 Q N 0.237 119.866 119.800 -0.285 0.000 2.365 267 Q HA 0.500 4.840 4.340 -0.000 0.000 0.269 267 Q C 0.201 176.079 176.000 -0.205 0.000 1.061 267 Q CA -0.706 54.971 55.803 -0.211 0.000 0.816 267 Q CB 2.525 31.154 28.738 -0.182 0.000 1.325 267 Q HN 0.130 nan 8.270 nan 0.000 0.446 268 L N 1.214 122.342 121.223 -0.158 0.000 2.102 268 L HA 0.197 4.537 4.340 -0.000 0.000 0.202 268 L C 0.153 176.945 176.870 -0.130 0.000 1.076 268 L CA 1.663 56.420 54.840 -0.140 0.000 0.761 268 L CB 0.373 42.367 42.059 -0.109 0.000 0.921 268 L HN 0.562 nan 8.230 nan 0.000 0.444 269 L N 0.000 121.156 121.223 -0.112 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.783 54.840 -0.094 0.000 0.813 269 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502