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 3gvd_1_H DATA FIRST_RESID 0 DATA SEQUENCE AMSSEELEQV WSNIKSEARA LAECEPMLAS FFHATLLKHE NLGSALSYIL DATA SEQUENCE ANKLANPIMP AIAIREVVEE AYRSDAHMIV SAARDILAVR LRDPAVDKYS DATA SEQUENCE TPLLYLKGFH ALQAYRIGHW LWAQDRKALA IYLQNQVSVA FGVDIHPAAT DATA SEQUENCE IGCGIMLDHA TGIVIGETAV VENDVSILQS VTLGGTGKTS GDRHPKIREG DATA SEQUENCE VMIGAGAKIL GNIEVGRGAK IGAGSVVLQS VPAHTTAAGV PARIVGKPES DATA SEQUENCE DKPSLDMDQH F 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.623 177.584 0.065 0.000 1.274 0 A CA 0.000 52.081 52.037 0.074 0.000 0.836 0 A CB 0.000 19.061 19.000 0.101 0.000 0.831 1 M N 1.644 121.288 119.600 0.073 0.000 2.508 1 M HA 0.507 4.988 4.480 0.000 0.000 0.327 1 M C 0.197 176.514 176.300 0.029 0.000 1.160 1 M CA -0.577 54.751 55.300 0.048 0.000 0.980 1 M CB 2.007 34.637 32.600 0.050 0.000 1.693 1 M HN 0.828 nan 8.290 nan 0.000 0.452 2 S N 0.354 116.065 115.700 0.018 0.000 2.601 2 S HA 0.171 4.641 4.470 0.000 0.000 0.271 2 S C 1.004 175.609 174.600 0.008 0.000 1.305 2 S CA -0.408 57.798 58.200 0.010 0.000 1.022 2 S CB 1.557 64.761 63.200 0.006 0.000 0.940 2 S HN 0.784 nan 8.310 nan 0.000 0.525 3 S N 1.063 116.766 115.700 0.004 0.000 2.402 3 S HA -0.174 4.296 4.470 0.000 0.000 0.233 3 S C 1.471 176.072 174.600 0.002 0.000 1.030 3 S CA 1.870 60.070 58.200 0.000 0.000 1.003 3 S CB -0.735 62.463 63.200 -0.003 0.000 0.813 3 S HN 0.806 nan 8.310 nan 0.000 0.477 4 E N 1.041 121.242 120.200 0.002 0.000 2.047 4 E HA -0.074 4.277 4.350 0.000 0.000 0.191 4 E C 2.017 178.617 176.600 -0.000 0.000 0.987 4 E CA 1.399 57.799 56.400 0.001 0.000 0.799 4 E CB -0.370 29.330 29.700 -0.000 0.000 0.752 4 E HN 0.721 nan 8.360 nan 0.000 0.449 5 E N 0.082 120.282 120.200 0.001 0.000 2.110 5 E HA -0.195 4.155 4.350 0.000 0.000 0.193 5 E C 1.946 178.545 176.600 -0.002 0.000 0.988 5 E CA 0.798 57.197 56.400 -0.002 0.000 0.804 5 E CB -0.065 29.638 29.700 0.006 0.000 0.745 5 E HN 0.171 nan 8.360 nan 0.000 0.458 6 L N 1.113 122.340 121.223 0.006 0.000 2.027 6 L HA -0.129 4.211 4.340 0.000 0.000 0.206 6 L C 1.937 178.825 176.870 0.030 0.000 1.074 6 L CA 1.823 56.669 54.840 0.011 0.000 0.745 6 L CB -0.215 41.846 42.059 0.002 0.000 0.898 6 L HN 0.038 nan 8.230 nan 0.000 0.433 7 E N -0.617 119.603 120.200 0.034 0.000 2.427 7 E HA -0.171 4.179 4.350 0.000 0.000 0.196 7 E C 1.978 178.620 176.600 0.070 0.000 1.028 7 E CA 0.634 57.083 56.400 0.081 0.000 0.864 7 E CB 0.081 29.817 29.700 0.060 0.000 0.813 7 E HN 0.645 nan 8.360 nan 0.000 0.514 8 Q N 0.638 120.442 119.800 0.006 0.000 2.083 8 Q HA -0.068 4.273 4.340 0.000 0.000 0.198 8 Q C 2.017 177.948 176.000 -0.116 0.000 0.969 8 Q CA 1.308 57.083 55.803 -0.048 0.000 0.838 8 Q CB -0.413 28.292 28.738 -0.054 0.000 0.900 8 Q HN 0.051 nan 8.270 nan 0.000 0.436 9 V N 0.472 120.316 119.914 -0.116 0.000 2.332 9 V HA -0.243 3.877 4.120 0.000 0.000 0.248 9 V C 2.022 178.041 176.094 -0.126 0.000 1.055 9 V CA 2.045 64.219 62.300 -0.211 0.000 1.038 9 V CB -0.923 30.834 31.823 -0.110 0.000 0.651 9 V HN 0.630 nan 8.190 nan 0.000 0.450 10 W N 1.297 122.506 121.300 -0.151 0.000 2.358 10 W HA -0.233 4.428 4.660 0.000 0.000 0.303 10 W C 2.677 179.127 176.519 -0.115 0.000 1.208 10 W CA 2.003 59.280 57.345 -0.114 0.000 1.274 10 W CB -0.226 29.186 29.460 -0.080 0.000 1.138 10 W HN 0.504 nan 8.180 nan 0.000 0.515 11 S N 0.893 116.452 115.700 -0.235 0.000 2.399 11 S HA -0.238 4.232 4.470 0.000 0.000 0.231 11 S C 1.497 175.894 174.600 -0.338 0.000 1.022 11 S CA 1.362 59.374 58.200 -0.314 0.000 0.983 11 S CB -0.895 62.222 63.200 -0.138 0.000 0.803 11 S HN 0.229 nan 8.310 nan 0.000 0.480 12 N N 2.308 120.818 118.700 -0.317 0.000 2.018 12 N HA -0.036 4.704 4.740 0.000 0.000 0.196 12 N C 1.707 177.043 175.510 -0.289 0.000 1.043 12 N CA 1.766 54.629 53.050 -0.311 0.000 0.856 12 N CB -0.734 37.416 38.487 -0.562 0.000 1.042 12 N HN 0.458 nan 8.380 nan 0.000 0.423 13 I N 1.406 121.750 120.570 -0.376 0.000 2.091 13 I HA -0.320 3.850 4.170 0.000 0.000 0.239 13 I C 2.180 177.981 176.117 -0.527 0.000 1.061 13 I CA 1.418 62.476 61.300 -0.403 0.000 1.317 13 I CB -0.235 37.475 38.000 -0.484 0.000 1.031 13 I HN 0.154 nan 8.210 nan 0.000 0.401 14 K N 0.007 119.932 120.400 -0.793 0.000 2.152 14 K HA -0.184 4.136 4.320 0.000 0.000 0.206 14 K C 2.342 178.719 176.600 -0.372 0.000 1.048 14 K CA 1.574 57.478 56.287 -0.638 0.000 0.933 14 K CB -0.220 31.865 32.500 -0.692 0.000 0.721 14 K HN 0.249 nan 8.250 nan 0.000 0.447 15 S N 1.220 116.731 115.700 -0.314 0.000 2.338 15 S HA -0.165 4.305 4.470 0.000 0.000 0.218 15 S C 1.712 176.201 174.600 -0.186 0.000 1.032 15 S CA 1.272 59.348 58.200 -0.205 0.000 0.999 15 S CB -0.070 63.034 63.200 -0.161 0.000 0.905 15 S HN 0.257 nan 8.310 nan 0.000 0.439 16 E N 0.852 120.944 120.200 -0.180 0.000 2.086 16 E HA -0.210 4.140 4.350 0.000 0.000 0.200 16 E C 2.327 178.777 176.600 -0.251 0.000 1.012 16 E CA 1.303 57.601 56.400 -0.171 0.000 0.812 16 E CB -0.388 29.232 29.700 -0.132 0.000 0.743 16 E HN 0.625 nan 8.360 nan 0.000 0.453 17 A N 1.124 123.762 122.820 -0.303 0.000 1.978 17 A HA -0.222 4.098 4.320 0.000 0.000 0.220 17 A C 2.026 179.433 177.584 -0.295 0.000 1.170 17 A CA 1.399 53.212 52.037 -0.373 0.000 0.636 17 A CB -0.400 18.410 19.000 -0.317 0.000 0.810 17 A HN 0.092 nan 8.150 nan 0.000 0.448 18 R N -0.695 119.681 120.500 -0.207 0.000 2.080 18 R HA -0.145 4.195 4.340 0.000 0.000 0.236 18 R C 2.529 178.760 176.300 -0.116 0.000 1.137 18 R CA 1.489 57.511 56.100 -0.130 0.000 0.943 18 R CB -0.466 29.771 30.300 -0.105 0.000 0.846 18 R HN 0.517 nan 8.270 nan 0.000 0.431 19 A N 0.906 123.647 122.820 -0.131 0.000 1.930 19 A HA -0.112 4.208 4.320 0.000 0.000 0.217 19 A C 2.184 179.695 177.584 -0.120 0.000 1.175 19 A CA 1.042 53.019 52.037 -0.100 0.000 0.627 19 A CB -0.528 18.419 19.000 -0.088 0.000 0.815 19 A HN 0.211 nan 8.150 nan 0.000 0.443 20 L N -0.786 120.291 121.223 -0.243 0.000 2.081 20 L HA -0.263 4.077 4.340 0.000 0.000 0.212 20 L C 3.024 179.797 176.870 -0.161 0.000 1.080 20 L CA 1.259 55.883 54.840 -0.360 0.000 0.754 20 L CB -0.427 41.072 42.059 -0.934 0.000 0.893 20 L HN 0.464 nan 8.230 nan 0.000 0.433 21 A N -1.014 121.749 122.820 -0.096 0.000 1.970 21 A HA -0.116 4.204 4.320 0.000 0.000 0.216 21 A C 2.147 179.805 177.584 0.123 0.000 1.170 21 A CA 0.963 53.108 52.037 0.180 0.000 0.645 21 A CB -0.179 18.926 19.000 0.175 0.000 0.816 21 A HN 0.277 nan 8.150 nan 0.000 0.447 22 E N -0.357 119.871 120.200 0.046 0.000 2.107 22 E HA -0.134 4.216 4.350 0.000 0.000 0.191 22 E C 2.163 178.792 176.600 0.049 0.000 0.982 22 E CA 1.383 57.807 56.400 0.040 0.000 0.809 22 E CB -0.810 28.897 29.700 0.011 0.000 0.756 22 E HN 0.809 nan 8.360 nan 0.000 0.459 23 C N 0.392 119.720 119.300 0.046 0.000 2.594 23 C HA 0.220 4.680 4.460 0.000 0.000 0.265 23 C C 0.725 175.769 174.990 0.090 0.000 1.351 23 C CA -0.287 58.762 59.018 0.051 0.000 1.744 23 C CB -0.260 27.497 27.740 0.028 0.000 1.890 23 C HN -0.002 nan 8.230 nan 0.000 0.551 24 E N 0.776 121.065 120.200 0.148 0.000 2.528 24 E HA 0.397 4.748 4.350 0.000 0.000 0.277 24 E C -2.342 174.374 176.600 0.194 0.000 0.980 24 E CA -1.565 54.942 56.400 0.177 0.000 0.796 24 E CB 1.282 31.126 29.700 0.240 0.000 1.427 24 E HN 0.132 nan 8.360 nan 0.000 0.394 25 P HA -0.020 nan 4.420 nan 0.000 0.233 25 P C 1.033 178.385 177.300 0.087 0.000 1.167 25 P CA 0.440 63.603 63.100 0.105 0.000 0.770 25 P CB 0.192 31.933 31.700 0.069 0.000 0.837 26 M N -1.439 118.207 119.600 0.076 0.000 2.562 26 M HA 0.085 4.565 4.480 0.000 0.000 0.257 26 M C 1.376 177.692 176.300 0.027 0.000 1.099 26 M CA 1.107 56.432 55.300 0.041 0.000 1.099 26 M CB -0.598 32.015 32.600 0.022 0.000 1.427 26 M HN 0.067 nan 8.290 nan 0.000 0.489 27 L N -1.973 119.286 121.223 0.059 0.000 3.086 27 L HA 0.250 4.590 4.340 0.000 0.000 0.274 27 L C 2.164 179.045 176.870 0.020 0.000 1.184 27 L CA -0.036 54.781 54.840 -0.038 0.000 1.002 27 L CB -0.227 41.742 42.059 -0.149 0.000 1.383 27 L HN 0.089 nan 8.230 nan 0.000 0.582 28 A N 0.541 123.477 122.820 0.193 0.000 1.869 28 A HA -0.260 4.060 4.320 0.000 0.000 0.218 28 A C 2.432 180.140 177.584 0.206 0.000 1.203 28 A CA 2.589 54.788 52.037 0.271 0.000 0.638 28 A CB -0.709 18.396 19.000 0.176 0.000 0.831 28 A HN 0.322 nan 8.150 nan 0.000 0.450 29 S N -1.337 114.439 115.700 0.127 0.000 2.365 29 S HA -0.196 4.274 4.470 0.000 0.000 0.225 29 S C 1.659 176.339 174.600 0.134 0.000 1.039 29 S CA 1.719 59.983 58.200 0.107 0.000 1.033 29 S CB -0.564 62.682 63.200 0.076 0.000 0.887 29 S HN 0.655 nan 8.310 nan 0.000 0.447 30 F N 1.393 121.307 119.950 -0.060 0.000 2.161 30 F HA -0.109 4.418 4.527 0.000 0.000 0.300 30 F C 1.516 177.254 175.800 -0.104 0.000 1.089 30 F CA 1.263 59.189 58.000 -0.124 0.000 1.282 30 F CB -0.402 38.442 39.000 -0.261 0.000 1.010 30 F HN 0.147 nan 8.300 nan 0.000 0.485 31 F N -0.565 119.319 119.950 -0.110 0.000 2.367 31 F HA -0.002 4.525 4.527 0.000 0.000 0.298 31 F C 2.525 178.206 175.800 -0.198 0.000 1.094 31 F CA 1.470 59.321 58.000 -0.249 0.000 1.409 31 F CB -1.309 37.654 39.000 -0.061 0.000 1.064 31 F HN 0.122 nan 8.300 nan 0.000 0.528 32 H N -0.217 118.850 119.070 -0.004 0.000 2.299 32 H HA -0.000 4.556 4.556 0.000 0.000 0.302 32 H C 2.293 177.497 175.328 -0.206 0.000 1.078 32 H CA 1.656 57.661 56.048 -0.072 0.000 1.323 32 H CB -0.108 29.636 29.762 -0.031 0.000 1.381 32 H HN 0.086 nan 8.280 nan 0.000 0.498 33 A N -0.443 122.345 122.820 -0.054 0.000 1.877 33 A HA -0.199 4.121 4.320 0.000 0.000 0.216 33 A C 2.511 179.698 177.584 -0.662 0.000 1.186 33 A CA 2.424 54.313 52.037 -0.247 0.000 0.620 33 A CB -1.165 17.827 19.000 -0.013 0.000 0.822 33 A HN 0.701 nan 8.150 nan 0.000 0.443 34 T N -2.998 111.264 114.554 -0.486 0.000 2.978 34 T HA 0.198 4.548 4.350 0.000 0.000 0.262 34 T C 1.589 176.239 174.700 -0.085 0.000 1.063 34 T CA 1.324 63.188 62.100 -0.393 0.000 1.140 34 T CB -0.134 68.527 68.868 -0.345 0.000 0.886 34 T HN 0.298 nan 8.240 nan 0.000 0.470 35 L N -0.922 120.218 121.223 -0.138 0.000 2.666 35 L HA 0.422 4.763 4.340 0.000 0.000 0.184 35 L C 2.412 179.269 176.870 -0.023 0.000 1.092 35 L CA 0.014 54.891 54.840 0.062 0.000 0.857 35 L CB -0.186 41.843 42.059 -0.051 0.000 1.281 35 L HN 0.066 nan 8.230 nan 0.000 0.489 36 L N 0.578 121.660 121.223 -0.235 0.000 2.141 36 L HA -0.139 4.202 4.340 0.000 0.000 0.209 36 L C 2.528 179.182 176.870 -0.359 0.000 1.094 36 L CA 1.214 55.875 54.840 -0.299 0.000 0.763 36 L CB -0.416 41.416 42.059 -0.378 0.000 0.908 36 L HN 0.257 nan 8.230 nan 0.000 0.437 37 K N -0.677 119.388 120.400 -0.558 0.000 2.057 37 K HA -0.108 4.212 4.320 0.000 0.000 0.207 37 K C 0.633 177.080 176.600 -0.256 0.000 1.049 37 K CA 0.773 56.777 56.287 -0.471 0.000 0.931 37 K CB 0.092 32.241 32.500 -0.584 0.000 0.714 37 K HN 0.240 nan 8.250 nan 0.000 0.440 38 H N 0.449 119.512 119.070 -0.010 0.000 2.615 38 H HA 0.039 4.595 4.556 0.000 0.000 0.363 38 H C 0.321 175.718 175.328 0.115 0.000 1.148 38 H CA 0.438 56.493 56.048 0.012 0.000 1.401 38 H CB 1.433 31.161 29.762 -0.056 0.000 1.461 38 H HN 0.223 nan 8.280 nan 0.000 0.588 39 E N 0.414 120.655 120.200 0.069 0.000 2.498 39 E HA 0.051 4.401 4.350 0.000 0.000 0.203 39 E C 0.283 176.721 176.600 -0.270 0.000 1.013 39 E CA -0.154 56.270 56.400 0.041 0.000 0.927 39 E CB 0.624 30.334 29.700 0.017 0.000 1.012 39 E HN 0.629 nan 8.360 nan 0.000 0.482 40 N N -0.423 117.801 118.700 -0.794 0.000 3.020 40 N HA 0.007 4.747 4.740 0.000 0.000 0.248 40 N C 0.281 174.786 175.510 -1.675 0.000 1.480 40 N CA -0.508 51.841 53.050 -1.168 0.000 0.874 40 N CB 1.267 39.446 38.487 -0.513 0.000 1.433 40 N HN -0.080 nan 8.380 nan 0.000 0.530 41 L N 1.354 121.897 121.223 -1.134 0.000 2.005 41 L HA 0.187 4.527 4.340 0.000 0.000 0.207 41 L C 2.330 178.913 176.870 -0.477 0.000 1.072 41 L CA 2.734 57.145 54.840 -0.715 0.000 0.744 41 L CB -1.337 40.607 42.059 -0.191 0.000 0.895 41 L HN 0.895 nan 8.230 nan 0.000 0.433 42 G N -1.520 107.035 108.800 -0.408 0.000 2.469 42 G HA2 -0.343 3.617 3.960 0.000 0.000 0.220 42 G HA3 -0.343 3.617 3.960 0.000 0.000 0.220 42 G C 1.712 176.502 174.900 -0.185 0.000 1.136 42 G CA 1.107 46.009 45.100 -0.330 0.000 0.759 42 G HN 0.507 nan 8.290 nan 0.000 0.562 43 S N 0.647 116.159 115.700 -0.314 0.000 2.353 43 S HA -0.020 4.450 4.470 0.000 0.000 0.222 43 S C 2.764 177.032 174.600 -0.552 0.000 1.035 43 S CA 1.755 59.736 58.200 -0.365 0.000 1.025 43 S CB -0.506 62.465 63.200 -0.381 0.000 0.902 43 S HN 0.585 nan 8.310 nan 0.000 0.440 44 A N 0.988 123.479 122.820 -0.549 0.000 1.972 44 A HA 0.012 4.332 4.320 0.000 0.000 0.219 44 A C 2.098 179.672 177.584 -0.017 0.000 1.169 44 A CA 1.483 53.353 52.037 -0.277 0.000 0.635 44 A CB -0.736 18.329 19.000 0.107 0.000 0.810 44 A HN 0.534 nan 8.150 nan 0.000 0.446 45 L N 0.825 122.046 121.223 -0.003 0.000 2.056 45 L HA -0.121 4.219 4.340 0.000 0.000 0.207 45 L C 2.808 179.781 176.870 0.171 0.000 1.078 45 L CA 2.721 57.645 54.840 0.139 0.000 0.749 45 L CB -0.810 41.324 42.059 0.126 0.000 0.901 45 L HN 0.526 nan 8.230 nan 0.000 0.433 46 S N -1.808 113.980 115.700 0.147 0.000 2.368 46 S HA -0.292 4.178 4.470 0.000 0.000 0.224 46 S C 2.183 176.817 174.600 0.057 0.000 1.029 46 S CA 1.288 59.531 58.200 0.071 0.000 0.988 46 S CB -1.323 61.878 63.200 0.001 0.000 0.838 46 S HN 0.549 nan 8.310 nan 0.000 0.462 47 Y N 2.332 122.595 120.300 -0.062 0.000 2.128 47 Y HA -0.132 4.418 4.550 0.000 0.000 0.284 47 Y C 2.221 178.146 175.900 0.042 0.000 1.154 47 Y CA 1.756 59.852 58.100 -0.007 0.000 1.149 47 Y CB -0.284 38.181 38.460 0.008 0.000 0.976 47 Y HN 0.167 nan 8.280 nan 0.000 0.505 48 I N 0.295 121.030 120.570 0.276 0.000 2.099 48 I HA -0.348 3.822 4.170 0.000 0.000 0.239 48 I C 2.391 178.539 176.117 0.050 0.000 1.066 48 I CA 1.726 63.131 61.300 0.175 0.000 1.324 48 I CB -1.548 36.540 38.000 0.145 0.000 1.037 48 I HN 0.354 nan 8.210 nan 0.000 0.401 49 L N 0.379 121.632 121.223 0.050 0.000 2.141 49 L HA -0.138 4.202 4.340 0.000 0.000 0.209 49 L C 2.813 179.688 176.870 0.009 0.000 1.094 49 L CA 1.062 55.926 54.840 0.039 0.000 0.763 49 L CB -0.716 41.380 42.059 0.063 0.000 0.908 49 L HN 0.195 nan 8.230 nan 0.000 0.437 50 A N 0.683 123.486 122.820 -0.028 0.000 1.851 50 A HA -0.230 4.091 4.320 0.000 0.000 0.216 50 A C 2.080 179.626 177.584 -0.063 0.000 1.195 50 A CA 2.041 54.038 52.037 -0.066 0.000 0.622 50 A CB -0.634 18.291 19.000 -0.124 0.000 0.831 50 A HN 0.419 nan 8.150 nan 0.000 0.444 51 N N -0.357 118.293 118.700 -0.082 0.000 2.166 51 N HA -0.142 4.598 4.740 0.000 0.000 0.186 51 N C 1.622 177.144 175.510 0.021 0.000 1.019 51 N CA 1.612 54.639 53.050 -0.038 0.000 0.856 51 N CB -0.291 38.191 38.487 -0.008 0.000 0.993 51 N HN 0.406 nan 8.380 nan 0.000 0.426 52 K N 0.589 121.016 120.400 0.044 0.000 2.097 52 K HA 0.019 4.340 4.320 0.000 0.000 0.205 52 K C 0.957 177.571 176.600 0.023 0.000 1.050 52 K CA 0.780 57.131 56.287 0.108 0.000 0.938 52 K CB 0.010 32.612 32.500 0.170 0.000 0.718 52 K HN 0.201 nan 8.250 nan 0.000 0.442 53 L N -1.970 119.234 121.223 -0.031 0.000 3.066 53 L HA 0.543 4.883 4.340 0.000 0.000 0.265 53 L C 0.192 177.030 176.870 -0.054 0.000 1.232 53 L CA -0.628 54.143 54.840 -0.116 0.000 1.031 53 L CB -0.057 41.909 42.059 -0.155 0.000 1.379 53 L HN -0.167 nan 8.230 nan 0.000 0.563 54 A N 0.840 123.645 122.820 -0.024 0.000 2.536 54 A HA 0.382 4.703 4.320 0.000 0.000 0.234 54 A C 0.036 177.623 177.584 0.005 0.000 1.076 54 A CA 0.532 52.567 52.037 -0.003 0.000 0.769 54 A CB -0.116 18.878 19.000 -0.010 0.000 1.020 54 A HN 0.604 nan 8.150 nan 0.000 0.508 55 N N -0.450 118.272 118.700 0.036 0.000 2.598 55 N HA 0.473 5.213 4.740 0.000 0.000 0.263 55 N C -2.572 172.964 175.510 0.043 0.000 1.254 55 N CA -1.219 51.859 53.050 0.047 0.000 0.863 55 N CB 1.831 40.379 38.487 0.102 0.000 1.586 55 N HN 0.114 nan 8.380 nan 0.000 0.491 56 P HA -0.007 nan 4.420 nan 0.000 0.221 56 P C 0.843 178.154 177.300 0.019 0.000 1.145 56 P CA 1.058 64.170 63.100 0.020 0.000 0.795 56 P CB 0.218 31.929 31.700 0.017 0.000 0.775 57 I N -2.331 118.266 120.570 0.045 0.000 2.353 57 I HA -0.068 4.102 4.170 0.000 0.000 0.248 57 I C 1.497 177.590 176.117 -0.041 0.000 1.119 57 I CA 1.084 62.393 61.300 0.016 0.000 1.417 57 I CB -0.012 38.037 38.000 0.081 0.000 1.078 57 I HN -0.038 nan 8.210 nan 0.000 0.421 58 M N 1.083 120.690 119.600 0.011 0.000 2.134 58 M HA 0.379 4.859 4.480 0.000 0.000 0.249 58 M C -2.740 173.568 176.300 0.013 0.000 0.955 58 M CA -1.752 53.533 55.300 -0.025 0.000 1.037 58 M CB 1.537 34.093 32.600 -0.073 0.000 2.110 58 M HN -0.307 nan 8.290 nan 0.000 0.449 59 P HA 0.107 nan 4.420 nan 0.000 0.268 59 P C 0.140 177.426 177.300 -0.023 0.000 1.208 59 P CA 0.220 63.313 63.100 -0.013 0.000 0.777 59 P CB 0.621 32.309 31.700 -0.020 0.000 0.875 60 A N 2.888 125.687 122.820 -0.035 0.000 1.917 60 A HA -0.232 4.088 4.320 0.000 0.000 0.219 60 A C 2.076 179.614 177.584 -0.077 0.000 1.182 60 A CA 1.880 53.879 52.037 -0.064 0.000 0.633 60 A CB -1.664 17.281 19.000 -0.092 0.000 0.819 60 A HN 0.677 nan 8.150 nan 0.000 0.448 61 I N -0.665 119.867 120.570 -0.065 0.000 2.163 61 I HA -0.269 3.901 4.170 0.000 0.000 0.243 61 I C 2.617 178.705 176.117 -0.049 0.000 1.085 61 I CA 1.648 62.914 61.300 -0.057 0.000 1.347 61 I CB -0.166 37.812 38.000 -0.036 0.000 1.044 61 I HN 0.329 nan 8.210 nan 0.000 0.408 62 A N 0.839 123.633 122.820 -0.042 0.000 1.873 62 A HA -0.154 4.166 4.320 0.000 0.000 0.215 62 A C 2.233 179.790 177.584 -0.046 0.000 1.186 62 A CA 1.784 53.796 52.037 -0.042 0.000 0.616 62 A CB -0.969 18.006 19.000 -0.042 0.000 0.823 62 A HN 0.534 nan 8.150 nan 0.000 0.442 63 I N -0.766 119.779 120.570 -0.042 0.000 2.264 63 I HA -0.288 3.882 4.170 0.000 0.000 0.248 63 I C 2.667 178.741 176.117 -0.073 0.000 1.111 63 I CA 1.724 63.000 61.300 -0.040 0.000 1.382 63 I CB -0.281 37.706 38.000 -0.022 0.000 1.060 63 I HN 0.406 nan 8.210 nan 0.000 0.418 64 R N 1.276 121.728 120.500 -0.080 0.000 2.080 64 R HA -0.221 4.119 4.340 0.000 0.000 0.236 64 R C 2.148 178.382 176.300 -0.110 0.000 1.137 64 R CA 1.867 57.910 56.100 -0.096 0.000 0.943 64 R CB -0.206 30.044 30.300 -0.084 0.000 0.846 64 R HN 0.366 nan 8.270 nan 0.000 0.431 65 E N -0.222 119.927 120.200 -0.084 0.000 2.070 65 E HA -0.227 4.123 4.350 0.000 0.000 0.197 65 E C 2.034 178.563 176.600 -0.118 0.000 1.004 65 E CA 1.886 58.236 56.400 -0.084 0.000 0.805 65 E CB -0.159 29.509 29.700 -0.053 0.000 0.744 65 E HN 0.206 nan 8.360 nan 0.000 0.451 66 V N 1.104 120.955 119.914 -0.104 0.000 2.282 66 V HA -0.269 3.851 4.120 0.000 0.000 0.249 66 V C 2.409 178.349 176.094 -0.256 0.000 1.057 66 V CA 1.632 63.866 62.300 -0.110 0.000 1.032 66 V CB -0.456 31.338 31.823 -0.048 0.000 0.645 66 V HN 0.132 nan 8.190 nan 0.000 0.447 67 V N -0.499 119.229 119.914 -0.311 0.000 2.307 67 V HA -0.194 3.926 4.120 0.000 0.000 0.245 67 V C 2.541 178.183 176.094 -0.753 0.000 1.045 67 V CA 1.809 63.760 62.300 -0.581 0.000 1.024 67 V CB -0.708 30.820 31.823 -0.493 0.000 0.651 67 V HN 0.542 nan 8.190 nan 0.000 0.449 68 E N 0.111 120.060 120.200 -0.418 0.000 2.085 68 E HA -0.283 4.067 4.350 0.000 0.000 0.194 68 E C 2.213 178.652 176.600 -0.268 0.000 0.994 68 E CA 1.567 57.808 56.400 -0.265 0.000 0.801 68 E CB -0.222 29.398 29.700 -0.133 0.000 0.743 68 E HN 0.742 nan 8.360 nan 0.000 0.453 69 E N 0.537 120.566 120.200 -0.283 0.000 2.077 69 E HA -0.169 4.181 4.350 0.000 0.000 0.193 69 E C 2.039 178.304 176.600 -0.558 0.000 0.989 69 E CA 0.965 57.208 56.400 -0.263 0.000 0.800 69 E CB -0.002 29.618 29.700 -0.133 0.000 0.746 69 E HN 0.166 nan 8.360 nan 0.000 0.452 70 A N 0.586 122.830 122.820 -0.960 0.000 1.865 70 A HA -0.204 4.116 4.320 0.000 0.000 0.217 70 A C 1.958 179.038 177.584 -0.840 0.000 1.191 70 A CA 1.636 52.691 52.037 -1.636 0.000 0.623 70 A CB -1.008 17.195 19.000 -1.329 0.000 0.826 70 A HN 0.398 nan 8.150 nan 0.000 0.444 71 Y N -0.114 119.892 120.300 -0.490 0.000 2.352 71 Y HA -0.073 4.477 4.550 0.000 0.000 0.292 71 Y C 2.506 178.278 175.900 -0.213 0.000 1.136 71 Y CA 0.862 58.785 58.100 -0.296 0.000 1.227 71 Y CB -0.605 37.728 38.460 -0.212 0.000 0.991 71 Y HN 0.287 nan 8.280 nan 0.000 0.545 72 R N -0.848 119.612 120.500 -0.067 0.000 2.189 72 R HA -0.092 4.248 4.340 0.000 0.000 0.223 72 R C 2.469 178.764 176.300 -0.009 0.000 1.092 72 R CA 1.248 57.328 56.100 -0.035 0.000 0.989 72 R CB -0.217 30.058 30.300 -0.041 0.000 0.876 72 R HN 0.267 nan 8.270 nan 0.000 0.457 73 S N 0.240 115.915 115.700 -0.042 0.000 2.412 73 S HA -0.079 4.391 4.470 0.000 0.000 0.223 73 S C 0.447 175.128 174.600 0.134 0.000 1.048 73 S CA 0.422 58.688 58.200 0.111 0.000 0.954 73 S CB 0.337 63.751 63.200 0.356 0.000 0.840 73 S HN 0.107 nan 8.310 nan 0.000 0.503 74 D N 0.625 121.049 120.400 0.040 0.000 2.438 74 D HA 0.646 5.287 4.640 0.000 0.000 0.257 74 D C 0.552 176.890 176.300 0.063 0.000 1.148 74 D CA 0.071 54.135 54.000 0.107 0.000 0.902 74 D CB 1.127 42.038 40.800 0.184 0.000 1.062 74 D HN 0.237 nan 8.370 nan 0.000 0.518 75 A N 2.813 125.668 122.820 0.058 0.000 2.019 75 A HA -0.204 4.117 4.320 0.000 0.000 0.219 75 A C 1.825 179.421 177.584 0.020 0.000 1.164 75 A CA 1.236 53.279 52.037 0.011 0.000 0.644 75 A CB -0.653 18.353 19.000 0.010 0.000 0.805 75 A HN 0.701 nan 8.150 nan 0.000 0.449 76 H N 0.235 119.295 119.070 -0.016 0.000 2.518 76 H HA -0.006 4.551 4.556 0.000 0.000 0.289 76 H C 1.747 177.058 175.328 -0.028 0.000 1.051 76 H CA 1.703 57.744 56.048 -0.013 0.000 1.280 76 H CB -0.389 29.387 29.762 0.023 0.000 1.380 76 H HN 0.518 nan 8.280 nan 0.000 0.566 77 M N -0.871 118.654 119.600 -0.124 0.000 2.213 77 M HA -0.112 4.368 4.480 0.000 0.000 0.263 77 M C 1.997 178.124 176.300 -0.289 0.000 1.062 77 M CA 1.420 56.613 55.300 -0.178 0.000 1.105 77 M CB -0.177 32.423 32.600 0.001 0.000 1.385 77 M HN 0.255 nan 8.290 nan 0.000 0.417 78 I N -0.194 120.160 120.570 -0.360 0.000 2.353 78 I HA -0.181 3.990 4.170 0.000 0.000 0.248 78 I C 2.361 178.361 176.117 -0.194 0.000 1.119 78 I CA 0.673 61.749 61.300 -0.373 0.000 1.417 78 I CB -0.235 37.505 38.000 -0.434 0.000 1.078 78 I HN 0.041 nan 8.210 nan 0.000 0.421 79 V N 0.115 119.940 119.914 -0.147 0.000 2.295 79 V HA -0.292 3.829 4.120 0.000 0.000 0.246 79 V C 2.537 178.564 176.094 -0.112 0.000 1.049 79 V CA 2.159 64.422 62.300 -0.062 0.000 1.024 79 V CB -0.702 31.198 31.823 0.128 0.000 0.648 79 V HN 0.371 nan 8.190 nan 0.000 0.447 80 S N 0.167 115.698 115.700 -0.281 0.000 2.359 80 S HA -0.254 4.216 4.470 0.000 0.000 0.223 80 S C 2.265 176.834 174.600 -0.051 0.000 1.039 80 S CA 1.632 59.718 58.200 -0.191 0.000 1.042 80 S CB -0.663 62.384 63.200 -0.255 0.000 0.915 80 S HN 0.673 nan 8.310 nan 0.000 0.439 81 A N 1.672 124.460 122.820 -0.053 0.000 1.892 81 A HA -0.087 4.233 4.320 0.000 0.000 0.218 81 A C 2.386 180.105 177.584 0.224 0.000 1.188 81 A CA 2.140 54.231 52.037 0.089 0.000 0.631 81 A CB -1.295 17.742 19.000 0.062 0.000 0.822 81 A HN 0.565 nan 8.150 nan 0.000 0.447 82 A N -1.007 121.875 122.820 0.103 0.000 1.902 82 A HA -0.155 4.165 4.320 0.000 0.000 0.217 82 A C 2.221 179.869 177.584 0.107 0.000 1.181 82 A CA 1.562 53.660 52.037 0.102 0.000 0.623 82 A CB -0.468 18.561 19.000 0.048 0.000 0.818 82 A HN 0.391 nan 8.150 nan 0.000 0.443 83 R N 0.189 120.739 120.500 0.083 0.000 2.091 83 R HA -0.122 4.218 4.340 0.000 0.000 0.238 83 R C 1.457 177.823 176.300 0.111 0.000 1.136 83 R CA 1.592 57.741 56.100 0.082 0.000 0.959 83 R CB -0.898 29.439 30.300 0.061 0.000 0.856 83 R HN 0.538 nan 8.270 nan 0.000 0.437 84 D N 0.383 120.878 120.400 0.159 0.000 2.178 84 D HA -0.082 4.558 4.640 0.000 0.000 0.201 84 D C 1.997 178.455 176.300 0.263 0.000 0.980 84 D CA 0.761 54.900 54.000 0.231 0.000 0.842 84 D CB -0.146 40.823 40.800 0.281 0.000 0.948 84 D HN 0.216 nan 8.370 nan 0.000 0.472 85 I N 0.461 121.168 120.570 0.229 0.000 2.252 85 I HA -0.213 3.958 4.170 0.000 0.000 0.245 85 I C 2.371 178.531 176.117 0.072 0.000 1.102 85 I CA 0.579 61.899 61.300 0.033 0.000 1.385 85 I CB -0.059 37.945 38.000 0.006 0.000 1.064 85 I HN -0.013 nan 8.210 nan 0.000 0.414 86 L N 0.433 121.726 121.223 0.116 0.000 2.012 86 L HA -0.243 4.097 4.340 0.000 0.000 0.210 86 L C 2.893 179.801 176.870 0.064 0.000 1.073 86 L CA 1.558 56.469 54.840 0.118 0.000 0.748 86 L CB -0.924 41.200 42.059 0.109 0.000 0.891 86 L HN 0.267 nan 8.230 nan 0.000 0.431 87 A N -0.214 122.642 122.820 0.061 0.000 1.908 87 A HA -0.158 4.162 4.320 0.000 0.000 0.218 87 A C 2.336 179.927 177.584 0.011 0.000 1.181 87 A CA 1.945 54.005 52.037 0.038 0.000 0.627 87 A CB -0.813 18.216 19.000 0.047 0.000 0.818 87 A HN 0.209 nan 8.150 nan 0.000 0.445 88 V N 0.031 119.949 119.914 0.005 0.000 2.223 88 V HA -0.263 3.857 4.120 0.000 0.000 0.244 88 V C 2.618 178.671 176.094 -0.069 0.000 1.045 88 V CA 2.410 64.690 62.300 -0.035 0.000 1.000 88 V CB -0.881 30.910 31.823 -0.053 0.000 0.635 88 V HN 0.698 nan 8.190 nan 0.000 0.445 89 R N 0.249 120.689 120.500 -0.099 0.000 2.134 89 R HA -0.236 4.105 4.340 0.000 0.000 0.248 89 R C 2.115 178.343 176.300 -0.120 0.000 1.143 89 R CA 2.299 58.298 56.100 -0.167 0.000 0.957 89 R CB -0.860 29.264 30.300 -0.294 0.000 0.867 89 R HN 0.507 nan 8.270 nan 0.000 0.441 90 L N -0.488 120.694 121.223 -0.068 0.000 2.131 90 L HA 0.009 4.349 4.340 0.000 0.000 0.206 90 L C 2.145 178.996 176.870 -0.032 0.000 1.087 90 L CA 1.375 56.190 54.840 -0.041 0.000 0.767 90 L CB -0.056 41.999 42.059 -0.006 0.000 0.917 90 L HN 0.176 nan 8.230 nan 0.000 0.441 91 R N -1.230 119.253 120.500 -0.028 0.000 2.156 91 R HA 0.040 4.380 4.340 0.000 0.000 0.207 91 R C 0.078 176.360 176.300 -0.031 0.000 1.040 91 R CA 0.119 56.207 56.100 -0.021 0.000 1.013 91 R CB -0.039 30.254 30.300 -0.012 0.000 0.931 91 R HN 0.165 nan 8.270 nan 0.000 0.465 92 D N 0.969 121.340 120.400 -0.048 0.000 2.313 92 D HA 0.111 4.751 4.640 0.000 0.000 0.239 92 D C -1.819 174.452 176.300 -0.048 0.000 1.142 92 D CA -2.474 51.492 54.000 -0.056 0.000 0.847 92 D CB 1.768 42.521 40.800 -0.080 0.000 1.082 92 D HN -0.156 nan 8.370 nan 0.000 0.480 93 P HA -0.045 nan 4.420 nan 0.000 0.218 93 P C 0.876 178.160 177.300 -0.026 0.000 1.149 93 P CA 0.829 63.914 63.100 -0.025 0.000 0.817 93 P CB 0.258 31.952 31.700 -0.009 0.000 0.785 94 A N -0.757 122.051 122.820 -0.020 0.000 2.067 94 A HA -0.005 4.316 4.320 0.000 0.000 0.219 94 A C 1.074 178.642 177.584 -0.026 0.000 1.158 94 A CA 0.837 52.867 52.037 -0.011 0.000 0.661 94 A CB -0.963 18.044 19.000 0.012 0.000 0.801 94 A HN 0.073 nan 8.150 nan 0.000 0.452 95 V N 1.590 121.475 119.914 -0.048 0.000 2.407 95 V HA 0.337 4.457 4.120 0.000 0.000 0.278 95 V C -0.008 176.026 176.094 -0.099 0.000 1.037 95 V CA 0.246 62.505 62.300 -0.068 0.000 0.900 95 V CB 1.340 33.110 31.823 -0.087 0.000 0.983 95 V HN 0.680 nan 8.190 nan 0.000 0.459 96 D N 1.937 122.272 120.400 -0.108 0.000 2.562 96 D HA 0.164 4.804 4.640 0.000 0.000 0.246 96 D C -0.017 176.168 176.300 -0.192 0.000 1.347 96 D CA -0.275 53.639 54.000 -0.143 0.000 0.800 96 D CB 0.324 41.069 40.800 -0.091 0.000 1.111 96 D HN 0.458 nan 8.370 nan 0.000 0.508 97 K N 0.221 120.506 120.400 -0.191 0.000 2.471 97 K HA 0.266 4.586 4.320 0.000 0.000 0.252 97 K C -0.318 176.153 176.600 -0.214 0.000 0.938 97 K CA -0.824 55.347 56.287 -0.193 0.000 0.796 97 K CB 1.773 34.227 32.500 -0.077 0.000 1.161 97 K HN -0.244 nan 8.250 nan 0.000 0.425 98 Y N 0.592 120.833 120.300 -0.097 0.000 2.181 98 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 98 Y C 2.533 178.342 175.900 -0.151 0.000 1.179 98 Y CA 1.939 59.969 58.100 -0.118 0.000 1.179 98 Y CB -0.353 38.043 38.460 -0.107 0.000 0.973 98 Y HN 0.652 nan 8.280 nan 0.000 0.519 99 S N -1.630 114.074 115.700 0.007 0.000 2.547 99 S HA -0.129 4.341 4.470 0.000 0.000 0.235 99 S C 1.677 176.205 174.600 -0.119 0.000 0.980 99 S CA 1.266 59.422 58.200 -0.074 0.000 0.941 99 S CB -0.718 62.418 63.200 -0.106 0.000 0.763 99 S HN 0.427 nan 8.310 nan 0.000 0.532 100 T N 3.241 117.743 114.554 -0.087 0.000 2.809 100 T HA 0.078 4.428 4.350 0.000 0.000 0.260 100 T C -0.648 173.996 174.700 -0.094 0.000 1.039 100 T CA 0.989 63.082 62.100 -0.013 0.000 1.141 100 T CB -1.073 67.838 68.868 0.070 0.000 0.869 100 T HN 0.429 nan 8.240 nan 0.000 0.437 101 P HA -0.073 nan 4.420 nan 0.000 0.213 101 P C 1.795 178.769 177.300 -0.544 0.000 1.170 101 P CA 0.908 63.757 63.100 -0.418 0.000 0.898 101 P CB -0.253 31.078 31.700 -0.615 0.000 0.787 102 L N -1.075 119.810 121.223 -0.564 0.000 2.129 102 L HA -0.153 4.188 4.340 0.000 0.000 0.212 102 L C 2.479 179.469 176.870 0.201 0.000 1.087 102 L CA 1.739 56.473 54.840 -0.176 0.000 0.757 102 L CB -1.286 40.730 42.059 -0.072 0.000 0.896 102 L HN -0.137 nan 8.230 nan 0.000 0.434 103 L N -2.714 118.487 121.223 -0.036 0.000 2.145 103 L HA -0.087 4.253 4.340 0.000 0.000 0.201 103 L C 1.739 178.676 176.870 0.112 0.000 1.075 103 L CA 0.776 55.547 54.840 -0.115 0.000 0.773 103 L CB -0.283 41.325 42.059 -0.752 0.000 0.936 103 L HN 0.224 nan 8.230 nan 0.000 0.451 104 Y N -1.949 118.501 120.300 0.249 0.000 2.526 104 Y HA 0.251 4.801 4.550 0.000 0.000 0.265 104 Y C 0.347 176.227 175.900 -0.032 0.000 1.092 104 Y CA -1.071 57.141 58.100 0.186 0.000 1.277 104 Y CB 0.161 38.692 38.460 0.119 0.000 1.228 104 Y HN -0.121 nan 8.280 nan 0.000 0.507 105 L N 3.286 124.425 121.223 -0.140 0.000 2.363 105 L HA 0.155 4.495 4.340 0.000 0.000 0.286 105 L C 1.538 178.174 176.870 -0.389 0.000 1.106 105 L CA -0.216 54.511 54.840 -0.188 0.000 0.859 105 L CB 0.566 42.550 42.059 -0.126 0.000 1.223 105 L HN 0.299 nan 8.230 nan 0.000 0.446 106 K N 1.563 121.788 120.400 -0.292 0.000 2.360 106 K HA -0.064 4.256 4.320 0.000 0.000 0.201 106 K C 1.532 177.913 176.600 -0.364 0.000 1.046 106 K CA 1.248 57.233 56.287 -0.502 0.000 0.945 106 K CB -0.081 32.148 32.500 -0.452 0.000 0.750 106 K HN 0.578 nan 8.250 nan 0.000 0.464 107 G N 0.772 109.473 108.800 -0.166 0.000 2.403 107 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 107 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 107 G C 1.196 176.069 174.900 -0.046 0.000 1.154 107 G CA 0.264 45.321 45.100 -0.072 0.000 0.784 107 G HN 0.391 nan 8.290 nan 0.000 0.538 108 F N 1.035 120.865 119.950 -0.201 0.000 2.234 108 F HA 0.045 4.572 4.527 0.000 0.000 0.299 108 F C 2.518 178.289 175.800 -0.049 0.000 1.087 108 F CA 1.604 59.517 58.000 -0.145 0.000 1.340 108 F CB -0.056 38.830 39.000 -0.190 0.000 1.031 108 F HN 0.306 nan 8.300 nan 0.000 0.500 109 H N -0.845 118.223 119.070 -0.003 0.000 2.343 109 H HA 0.035 4.591 4.556 0.000 0.000 0.303 109 H C 2.452 177.810 175.328 0.050 0.000 1.068 109 H CA 0.667 56.708 56.048 -0.012 0.000 1.359 109 H CB -0.383 29.330 29.762 -0.082 0.000 1.402 109 H HN 0.315 nan 8.280 nan 0.000 0.515 110 A N 1.309 124.226 122.820 0.161 0.000 1.903 110 A HA -0.232 4.088 4.320 0.000 0.000 0.219 110 A C 2.288 179.961 177.584 0.149 0.000 1.191 110 A CA 1.888 54.092 52.037 0.278 0.000 0.638 110 A CB -0.817 18.311 19.000 0.214 0.000 0.823 110 A HN 0.339 nan 8.150 nan 0.000 0.451 111 L N -1.048 120.183 121.223 0.013 0.000 1.994 111 L HA -0.163 4.177 4.340 0.000 0.000 0.208 111 L C 2.388 179.276 176.870 0.031 0.000 1.071 111 L CA 2.502 57.331 54.840 -0.019 0.000 0.745 111 L CB -0.721 41.255 42.059 -0.139 0.000 0.892 111 L HN 0.330 nan 8.230 nan 0.000 0.431 112 Q N -0.222 119.486 119.800 -0.153 0.000 2.170 112 Q HA -0.041 4.299 4.340 0.000 0.000 0.203 112 Q C 2.239 178.273 176.000 0.056 0.000 0.976 112 Q CA 1.659 57.402 55.803 -0.101 0.000 0.858 112 Q CB -0.683 27.915 28.738 -0.232 0.000 0.907 112 Q HN 0.665 nan 8.270 nan 0.000 0.433 113 A N -0.676 122.213 122.820 0.114 0.000 1.968 113 A HA -0.174 4.146 4.320 0.000 0.000 0.217 113 A C 1.936 179.588 177.584 0.113 0.000 1.169 113 A CA 1.271 53.383 52.037 0.126 0.000 0.638 113 A CB -0.803 18.305 19.000 0.181 0.000 0.812 113 A HN 0.540 nan 8.150 nan 0.000 0.446 114 Y N 0.369 120.696 120.300 0.046 0.000 2.181 114 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 114 Y C 2.291 178.240 175.900 0.083 0.000 1.146 114 Y CA 2.000 60.126 58.100 0.043 0.000 1.164 114 Y CB -0.457 38.008 38.460 0.007 0.000 0.982 114 Y HN 0.207 nan 8.280 nan 0.000 0.515 115 R N 0.108 120.423 120.500 -0.307 0.000 2.133 115 R HA -0.195 4.145 4.340 0.000 0.000 0.247 115 R C 1.971 178.187 176.300 -0.140 0.000 1.151 115 R CA 2.147 58.046 56.100 -0.336 0.000 0.971 115 R CB -0.360 29.918 30.300 -0.037 0.000 0.866 115 R HN 0.415 nan 8.270 nan 0.000 0.447 116 I N -0.835 119.703 120.570 -0.052 0.000 2.286 116 I HA -0.070 4.100 4.170 0.000 0.000 0.245 116 I C 2.384 178.564 176.117 0.105 0.000 1.104 116 I CA 1.547 62.857 61.300 0.017 0.000 1.397 116 I CB -1.750 36.228 38.000 -0.037 0.000 1.072 116 I HN 0.283 nan 8.210 nan 0.000 0.417 117 G N -0.200 108.622 108.800 0.037 0.000 2.442 117 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 117 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 117 G C 1.691 176.646 174.900 0.091 0.000 1.141 117 G CA 1.276 46.420 45.100 0.073 0.000 0.763 117 G HN 0.435 nan 8.290 nan 0.000 0.554 118 H N -1.261 117.709 119.070 -0.166 0.000 2.353 118 H HA -0.118 4.439 4.556 0.000 0.000 0.300 118 H C 2.135 177.524 175.328 0.103 0.000 1.090 118 H CA 1.994 57.971 56.048 -0.119 0.000 1.327 118 H CB -0.285 29.216 29.762 -0.435 0.000 1.383 118 H HN 0.496 nan 8.280 nan 0.000 0.508 119 W N -0.125 121.164 121.300 -0.018 0.000 2.409 119 W HA -0.122 4.539 4.660 0.000 0.000 0.299 119 W C 1.632 178.139 176.519 -0.021 0.000 1.203 119 W CA 0.649 57.985 57.345 -0.016 0.000 1.298 119 W CB -0.320 29.143 29.460 0.005 0.000 1.127 119 W HN 0.196 nan 8.180 nan 0.000 0.528 120 L N 0.410 121.760 121.223 0.212 0.000 2.042 120 L HA -0.252 4.088 4.340 0.000 0.000 0.210 120 L C 2.267 179.079 176.870 -0.096 0.000 1.076 120 L CA 1.815 56.667 54.840 0.021 0.000 0.749 120 L CB -1.907 40.249 42.059 0.162 0.000 0.893 120 L HN 0.361 nan 8.230 nan 0.000 0.432 121 W N 0.193 121.378 121.300 -0.192 0.000 2.379 121 W HA -0.210 4.451 4.660 0.000 0.000 0.307 121 W C 2.301 178.661 176.519 -0.265 0.000 1.200 121 W CA 1.865 59.090 57.345 -0.200 0.000 1.297 121 W CB -0.143 29.209 29.460 -0.179 0.000 1.140 121 W HN 0.247 nan 8.180 nan 0.000 0.507 122 A N 0.277 123.007 122.820 -0.151 0.000 2.076 122 A HA -0.220 4.100 4.320 0.000 0.000 0.220 122 A C 1.713 179.083 177.584 -0.357 0.000 1.160 122 A CA 1.423 53.310 52.037 -0.248 0.000 0.653 122 A CB -0.650 18.193 19.000 -0.261 0.000 0.801 122 A HN 0.437 nan 8.150 nan 0.000 0.455 123 Q N -0.893 118.617 119.800 -0.484 0.000 2.204 123 Q HA 0.062 4.403 4.340 0.000 0.000 0.209 123 Q C -0.470 175.305 176.000 -0.375 0.000 0.861 123 Q CA 0.182 55.684 55.803 -0.501 0.000 0.971 123 Q CB 0.302 28.567 28.738 -0.788 0.000 1.095 123 Q HN 0.579 nan 8.270 nan 0.000 0.486 124 D N 1.393 121.563 120.400 -0.384 0.000 2.811 124 D HA -0.182 4.459 4.640 0.000 0.000 0.231 124 D C -0.477 175.639 176.300 -0.306 0.000 1.157 124 D CA 0.714 54.489 54.000 -0.375 0.000 0.716 124 D CB -0.564 40.066 40.800 -0.284 0.000 1.077 124 D HN 0.284 nan 8.370 nan 0.000 0.428 125 R N 0.043 120.372 120.500 -0.285 0.000 3.585 125 R HA 0.204 4.544 4.340 0.000 0.000 0.324 125 R C 1.699 177.914 176.300 -0.141 0.000 1.372 125 R CA -0.336 55.654 56.100 -0.182 0.000 1.291 125 R CB 0.479 30.698 30.300 -0.133 0.000 1.470 125 R HN 0.113 nan 8.270 nan 0.000 0.633 126 K N 0.493 120.748 120.400 -0.242 0.000 2.147 126 K HA -0.115 4.206 4.320 0.000 0.000 0.205 126 K C 1.951 178.556 176.600 0.008 0.000 1.049 126 K CA 1.427 57.594 56.287 -0.199 0.000 0.936 126 K CB 0.000 32.154 32.500 -0.577 0.000 0.722 126 K HN 0.267 nan 8.250 nan 0.000 0.446 127 A N 1.488 124.293 122.820 -0.025 0.000 1.986 127 A HA -0.174 4.146 4.320 0.000 0.000 0.220 127 A C 2.065 179.692 177.584 0.073 0.000 1.171 127 A CA 1.263 53.315 52.037 0.026 0.000 0.640 127 A CB -0.350 18.644 19.000 -0.010 0.000 0.811 127 A HN 0.197 nan 8.150 nan 0.000 0.451 128 L N -0.836 120.422 121.223 0.059 0.000 2.084 128 L HA 0.208 4.548 4.340 0.000 0.000 0.202 128 L C 2.727 179.693 176.870 0.160 0.000 1.074 128 L CA 1.848 56.747 54.840 0.098 0.000 0.757 128 L CB -1.161 40.931 42.059 0.055 0.000 0.918 128 L HN 0.315 nan 8.230 nan 0.000 0.444 129 A N -0.071 122.838 122.820 0.149 0.000 1.958 129 A HA -0.232 4.088 4.320 0.000 0.000 0.221 129 A C 2.128 179.789 177.584 0.127 0.000 1.178 129 A CA 2.137 54.276 52.037 0.170 0.000 0.642 129 A CB -0.803 18.375 19.000 0.296 0.000 0.816 129 A HN 0.436 nan 8.150 nan 0.000 0.453 130 I N -2.028 118.633 120.570 0.152 0.000 2.439 130 I HA -0.151 4.019 4.170 0.000 0.000 0.251 130 I C 2.286 178.458 176.117 0.092 0.000 1.139 130 I CA 1.180 62.541 61.300 0.102 0.000 1.438 130 I CB -1.415 36.667 38.000 0.137 0.000 1.085 130 I HN 0.601 nan 8.210 nan 0.000 0.427 131 Y N 1.279 121.592 120.300 0.021 0.000 2.242 131 Y HA -0.202 4.349 4.550 0.000 0.000 0.291 131 Y C 2.290 178.188 175.900 -0.004 0.000 1.137 131 Y CA 1.446 59.549 58.100 0.006 0.000 1.181 131 Y CB -0.075 38.387 38.460 0.002 0.000 0.989 131 Y HN -0.014 nan 8.280 nan 0.000 0.527 132 L N 0.834 122.077 121.223 0.034 0.000 2.027 132 L HA -0.201 4.139 4.340 0.000 0.000 0.206 132 L C 2.689 179.502 176.870 -0.096 0.000 1.074 132 L CA 2.070 56.880 54.840 -0.049 0.000 0.745 132 L CB -1.561 40.539 42.059 0.067 0.000 0.898 132 L HN 0.381 nan 8.230 nan 0.000 0.433 133 Q N -0.048 119.723 119.800 -0.049 0.000 1.998 133 Q HA -0.269 4.071 4.340 0.000 0.000 0.209 133 Q C 1.787 177.739 176.000 -0.079 0.000 1.002 133 Q CA 2.272 58.046 55.803 -0.049 0.000 0.858 133 Q CB -0.225 28.468 28.738 -0.074 0.000 0.932 133 Q HN 0.550 nan 8.270 nan 0.000 0.416 134 N N -0.174 118.460 118.700 -0.110 0.000 2.459 134 N HA -0.141 4.599 4.740 0.000 0.000 0.181 134 N C 1.704 177.097 175.510 -0.195 0.000 1.046 134 N CA 1.037 54.015 53.050 -0.119 0.000 0.904 134 N CB 0.027 38.462 38.487 -0.087 0.000 0.964 134 N HN 0.354 nan 8.380 nan 0.000 0.444 135 Q N 1.067 120.681 119.800 -0.311 0.000 2.137 135 Q HA 0.049 4.390 4.340 0.000 0.000 0.198 135 Q C 1.849 177.673 176.000 -0.293 0.000 0.960 135 Q CA 0.922 56.505 55.803 -0.368 0.000 0.847 135 Q CB -0.192 28.201 28.738 -0.574 0.000 0.915 135 Q HN -0.013 nan 8.270 nan 0.000 0.448 136 V N 0.552 120.328 119.914 -0.231 0.000 2.407 136 V HA -0.214 3.907 4.120 0.000 0.000 0.248 136 V C 2.357 178.378 176.094 -0.120 0.000 1.055 136 V CA 1.845 64.023 62.300 -0.204 0.000 1.049 136 V CB -0.747 31.067 31.823 -0.014 0.000 0.662 136 V HN 0.538 nan 8.190 nan 0.000 0.455 137 S N -0.415 115.241 115.700 -0.075 0.000 2.387 137 S HA -0.133 4.337 4.470 0.000 0.000 0.226 137 S C 1.961 176.540 174.600 -0.034 0.000 1.026 137 S CA 1.748 59.936 58.200 -0.019 0.000 0.972 137 S CB -0.085 63.107 63.200 -0.013 0.000 0.814 137 S HN 0.338 nan 8.310 nan 0.000 0.477 138 V N 2.134 121.995 119.914 -0.089 0.000 2.270 138 V HA -0.048 4.072 4.120 0.000 0.000 0.245 138 V C 3.007 179.053 176.094 -0.080 0.000 1.043 138 V CA 1.798 64.051 62.300 -0.077 0.000 1.014 138 V CB -1.411 30.354 31.823 -0.098 0.000 0.645 138 V HN 0.624 nan 8.190 nan 0.000 0.447 139 A N -1.038 121.664 122.820 -0.195 0.000 1.968 139 A HA -0.024 4.296 4.320 0.000 0.000 0.217 139 A C 1.810 179.373 177.584 -0.036 0.000 1.169 139 A CA 1.513 53.400 52.037 -0.250 0.000 0.638 139 A CB -0.337 18.326 19.000 -0.563 0.000 0.812 139 A HN 0.507 nan 8.150 nan 0.000 0.446 140 F N -1.649 118.326 119.950 0.041 0.000 2.728 140 F HA 0.370 4.897 4.527 0.000 0.000 0.314 140 F C 1.743 177.570 175.800 0.046 0.000 1.094 140 F CA -0.427 57.609 58.000 0.060 0.000 1.217 140 F CB -0.438 38.609 39.000 0.079 0.000 1.056 140 F HN 0.306 nan 8.300 nan 0.000 0.577 141 G N 1.501 110.413 108.800 0.187 0.000 2.198 141 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 141 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 141 G C -0.274 174.696 174.900 0.116 0.000 1.025 141 G CA 0.396 45.567 45.100 0.118 0.000 0.769 141 G HN 0.195 nan 8.290 nan 0.000 0.507 142 V N 0.180 120.181 119.914 0.145 0.000 2.487 142 V HA 0.588 4.708 4.120 0.000 0.000 0.298 142 V C -0.583 175.559 176.094 0.081 0.000 1.028 142 V CA -0.757 61.611 62.300 0.114 0.000 0.860 142 V CB 2.049 33.960 31.823 0.147 0.000 0.991 142 V HN 0.266 nan 8.190 nan 0.000 0.427 143 D N 5.028 125.458 120.400 0.050 0.000 2.432 143 D HA 0.434 5.074 4.640 0.000 0.000 0.265 143 D C -0.655 175.661 176.300 0.027 0.000 1.160 143 D CA -0.162 53.860 54.000 0.036 0.000 0.911 143 D CB 0.667 41.487 40.800 0.033 0.000 1.052 143 D HN 0.446 nan 8.370 nan 0.000 0.508 144 I N 3.164 123.752 120.570 0.030 0.000 2.339 144 I HA 0.158 4.328 4.170 0.000 0.000 0.290 144 I C 0.582 176.732 176.117 0.056 0.000 0.994 144 I CA -0.935 60.371 61.300 0.010 0.000 1.191 144 I CB 1.429 39.403 38.000 -0.042 0.000 1.343 144 I HN 0.262 nan 8.210 nan 0.000 0.458 145 H N 8.595 127.623 119.070 -0.071 0.000 2.764 145 H HA 0.138 4.694 4.556 0.000 0.000 0.341 145 H C -1.924 173.365 175.328 -0.066 0.000 1.072 145 H CA -1.370 54.609 56.048 -0.115 0.000 1.444 145 H CB 1.794 31.425 29.762 -0.219 0.000 1.458 145 H HN 0.349 nan 8.280 nan 0.000 0.572 146 P HA -0.069 nan 4.420 nan 0.000 0.220 146 P C 0.796 178.033 177.300 -0.105 0.000 1.148 146 P CA 1.513 64.526 63.100 -0.144 0.000 0.803 146 P CB 0.153 31.702 31.700 -0.251 0.000 0.782 147 A N -0.844 121.779 122.820 -0.329 0.000 2.208 147 A HA 0.363 4.683 4.320 0.000 0.000 0.209 147 A C 1.283 178.882 177.584 0.024 0.000 1.161 147 A CA 0.321 52.092 52.037 -0.443 0.000 0.782 147 A CB -0.995 17.573 19.000 -0.719 0.000 0.816 147 A HN 0.226 nan 8.150 nan 0.000 0.477 148 A N -0.157 122.737 122.820 0.122 0.000 2.425 148 A HA 0.476 4.796 4.320 0.000 0.000 0.242 148 A C 0.301 177.976 177.584 0.152 0.000 1.077 148 A CA 0.412 52.483 52.037 0.057 0.000 0.781 148 A CB -0.069 18.889 19.000 -0.070 0.000 1.020 148 A HN 0.264 nan 8.150 nan 0.000 0.494 149 T N 2.613 117.190 114.554 0.039 0.000 3.042 149 T HA 0.490 4.840 4.350 0.000 0.000 0.356 149 T C -0.335 174.336 174.700 -0.049 0.000 1.233 149 T CA 0.234 62.343 62.100 0.016 0.000 1.038 149 T CB -0.483 68.427 68.868 0.070 0.000 1.089 149 T HN 0.416 nan 8.240 nan 0.000 0.531 150 I N 2.292 122.817 120.570 -0.075 0.000 2.378 150 I HA 0.522 4.693 4.170 0.000 0.000 0.291 150 I C 1.140 177.244 176.117 -0.021 0.000 0.992 150 I CA -0.807 60.419 61.300 -0.124 0.000 1.154 150 I CB 1.724 39.487 38.000 -0.395 0.000 1.315 150 I HN 0.612 nan 8.210 nan 0.000 0.448 151 G N 4.421 113.211 108.800 -0.017 0.000 2.504 151 G HA2 0.453 4.413 3.960 0.000 0.000 0.257 151 G HA3 0.453 4.413 3.960 0.000 0.000 0.257 151 G C -0.207 174.699 174.900 0.010 0.000 1.451 151 G CA -0.299 44.812 45.100 0.017 0.000 1.059 151 G HN 0.809 nan 8.290 nan 0.000 0.550 152 C N -4.386 114.927 119.300 0.022 0.000 2.967 152 C HA 0.877 5.338 4.460 0.000 0.000 0.372 152 C C 1.233 176.240 174.990 0.029 0.000 1.455 152 C CA 0.121 59.148 59.018 0.015 0.000 1.638 152 C CB 0.820 28.557 27.740 -0.004 0.000 2.096 152 C HN 2.334 nan 8.230 nan 0.000 0.466 153 G N 0.667 109.491 108.800 0.041 0.000 2.272 153 G HA2 -0.167 3.793 3.960 0.000 0.000 0.280 153 G HA3 -0.167 3.793 3.960 0.000 0.000 0.280 153 G C -0.595 174.326 174.900 0.036 0.000 1.067 153 G CA 0.534 45.662 45.100 0.047 0.000 0.902 153 G HN 0.953 nan 8.290 nan 0.000 0.500 154 I N -0.243 120.348 120.570 0.034 0.000 2.474 154 I HA 0.631 4.801 4.170 0.000 0.000 0.294 154 I C 0.323 176.457 176.117 0.029 0.000 1.005 154 I CA -1.037 60.272 61.300 0.014 0.000 1.113 154 I CB 2.006 39.997 38.000 -0.015 0.000 1.289 154 I HN 0.266 nan 8.210 nan 0.000 0.436 155 M N 7.204 126.812 119.600 0.013 0.000 2.294 155 M HA 0.507 4.987 4.480 0.000 0.000 0.335 155 M C -1.697 174.597 176.300 -0.010 0.000 1.079 155 M CA -0.456 54.852 55.300 0.013 0.000 0.982 155 M CB 1.208 33.806 32.600 -0.003 0.000 1.651 155 M HN 0.480 nan 8.290 nan 0.000 0.437 156 L N 4.498 125.715 121.223 -0.010 0.000 2.599 156 L HA 0.326 4.667 4.340 0.000 0.000 0.241 156 L C -0.530 176.312 176.870 -0.047 0.000 1.207 156 L CA -0.691 54.134 54.840 -0.025 0.000 0.987 156 L CB 0.302 42.347 42.059 -0.023 0.000 1.318 156 L HN 0.717 nan 8.230 nan 0.000 0.458 157 D N 1.756 122.103 120.400 -0.089 0.000 2.450 157 D HA -0.021 4.619 4.640 0.000 0.000 0.247 157 D C 1.183 177.381 176.300 -0.169 0.000 1.162 157 D CA 0.856 54.720 54.000 -0.227 0.000 0.879 157 D CB 0.465 41.094 40.800 -0.285 0.000 1.163 157 D HN 0.396 nan 8.370 nan 0.000 0.472 158 H N 3.013 122.080 119.070 -0.005 0.000 5.083 158 H HA -0.391 4.165 4.556 0.000 0.000 0.082 158 H C 1.585 176.912 175.328 -0.001 0.000 0.560 158 H CA 2.442 58.488 56.048 -0.004 0.000 1.129 158 H CB -1.616 28.146 29.762 0.001 0.000 0.554 158 H HN 0.619 nan 8.280 nan 0.000 0.676 159 A N -0.748 122.130 122.820 0.097 0.000 2.068 159 A HA -0.373 3.947 4.320 0.000 0.000 0.231 159 A C 1.243 178.869 177.584 0.070 0.000 0.430 159 A CA 2.931 55.002 52.037 0.057 0.000 1.105 159 A CB -2.470 16.545 19.000 0.026 0.000 1.437 159 A HN 0.877 nan 8.150 nan 0.000 0.706 160 T N 0.256 114.859 114.554 0.083 0.000 2.723 160 T HA 0.380 4.731 4.350 0.000 0.000 0.260 160 T C 2.045 176.780 174.700 0.058 0.000 1.019 160 T CA 2.169 64.313 62.100 0.074 0.000 1.155 160 T CB -0.051 68.854 68.868 0.063 0.000 1.024 160 T HN 2.496 nan 8.240 nan 0.000 0.491 161 G N 2.977 111.810 108.800 0.055 0.000 2.199 161 G HA2 -0.251 3.710 3.960 0.000 0.000 0.254 161 G HA3 -0.251 3.710 3.960 0.000 0.000 0.254 161 G C 0.302 175.223 174.900 0.035 0.000 0.982 161 G CA -0.177 44.948 45.100 0.041 0.000 0.632 161 G HN 0.792 nan 8.290 nan 0.000 0.529 162 I N 1.125 121.717 120.570 0.036 0.000 2.752 162 I HA 0.256 4.426 4.170 0.000 0.000 0.289 162 I C 0.440 176.570 176.117 0.020 0.000 1.197 162 I CA 0.375 61.688 61.300 0.022 0.000 1.432 162 I CB 0.960 38.968 38.000 0.014 0.000 1.359 162 I HN -0.069 nan 8.210 nan 0.000 0.571 163 V N 8.312 128.234 119.914 0.013 0.000 2.525 163 V HA 0.464 4.585 4.120 0.000 0.000 0.299 163 V C -0.173 175.924 176.094 0.005 0.000 1.034 163 V CA -0.425 61.885 62.300 0.016 0.000 0.863 163 V CB 1.835 33.675 31.823 0.028 0.000 0.999 163 V HN 0.434 nan 8.190 nan 0.000 0.423 164 I N 3.909 124.470 120.570 -0.015 0.000 2.447 164 I HA 0.629 4.799 4.170 0.000 0.000 0.287 164 I C 0.760 176.831 176.117 -0.075 0.000 1.023 164 I CA -0.402 60.869 61.300 -0.048 0.000 1.083 164 I CB 2.048 39.982 38.000 -0.111 0.000 1.245 164 I HN 0.691 nan 8.210 nan 0.000 0.434 165 G N 3.111 111.827 108.800 -0.139 0.000 2.502 165 G HA2 0.198 4.159 3.960 0.000 0.000 0.305 165 G HA3 0.198 4.159 3.960 0.000 0.000 0.305 165 G C 0.558 174.940 174.900 -0.863 0.000 1.190 165 G CA -0.252 44.566 45.100 -0.471 0.000 0.933 165 G HN 0.795 nan 8.290 nan 0.000 0.503 166 E N -0.872 118.706 120.200 -1.037 0.000 2.082 166 E HA -0.258 4.092 4.350 0.000 0.000 0.215 166 E C 1.935 178.182 176.600 -0.589 0.000 1.048 166 E CA 2.147 57.940 56.400 -1.012 0.000 0.869 166 E CB -0.167 28.950 29.700 -0.973 0.000 0.773 166 E HN 0.494 nan 8.360 nan 0.000 0.466 167 T N -1.644 112.581 114.554 -0.548 0.000 3.268 167 T HA 0.598 4.948 4.350 0.000 0.000 0.244 167 T C -0.212 174.444 174.700 -0.074 0.000 0.915 167 T CA -0.106 61.904 62.100 -0.149 0.000 0.935 167 T CB 0.576 69.478 68.868 0.057 0.000 1.110 167 T HN 0.311 nan 8.240 nan 0.000 0.573 168 A N 0.956 123.680 122.820 -0.160 0.000 2.306 168 A HA 0.734 5.055 4.320 0.000 0.000 0.314 168 A C -0.283 177.272 177.584 -0.049 0.000 1.164 168 A CA -0.695 51.305 52.037 -0.062 0.000 0.822 168 A CB 1.160 20.105 19.000 -0.091 0.000 1.130 168 A HN 0.484 nan 8.150 nan 0.000 0.496 169 V N 2.900 122.798 119.914 -0.026 0.000 2.444 169 V HA 0.387 4.507 4.120 0.000 0.000 0.294 169 V C -0.536 175.535 176.094 -0.039 0.000 1.022 169 V CA -0.471 61.813 62.300 -0.027 0.000 0.850 169 V CB 1.498 33.318 31.823 -0.004 0.000 0.992 169 V HN 0.629 nan 8.190 nan 0.000 0.426 170 V N 5.123 125.001 119.914 -0.061 0.000 2.357 170 V HA 0.394 4.514 4.120 0.000 0.000 0.284 170 V C 0.394 176.464 176.094 -0.041 0.000 1.018 170 V CA -0.529 61.736 62.300 -0.059 0.000 0.841 170 V CB 1.446 33.214 31.823 -0.092 0.000 0.991 170 V HN 0.913 nan 8.190 nan 0.000 0.437 171 E N 2.720 122.905 120.200 -0.024 0.000 2.869 171 E HA 0.236 4.586 4.350 0.000 0.000 0.258 171 E C -0.278 176.320 176.600 -0.004 0.000 1.354 171 E CA -0.714 55.681 56.400 -0.008 0.000 1.065 171 E CB 0.469 30.168 29.700 -0.003 0.000 1.215 171 E HN 0.570 nan 8.360 nan 0.000 0.659 172 N N 1.487 120.194 118.700 0.012 0.000 2.415 172 N HA -0.003 4.737 4.740 0.000 0.000 0.248 172 N C -1.093 174.426 175.510 0.014 0.000 1.271 172 N CA 0.370 53.432 53.050 0.020 0.000 0.913 172 N CB 0.141 38.650 38.487 0.036 0.000 1.129 172 N HN 0.318 nan 8.380 nan 0.000 0.444 173 D N -0.647 119.764 120.400 0.019 0.000 2.828 173 D HA -0.140 4.500 4.640 0.000 0.000 0.241 173 D C -1.213 175.092 176.300 0.008 0.000 1.142 173 D CA 0.531 54.542 54.000 0.018 0.000 0.755 173 D CB -0.939 39.875 40.800 0.024 0.000 1.014 173 D HN 0.043 nan 8.370 nan 0.000 0.420 174 V N 0.197 120.112 119.914 0.001 0.000 2.823 174 V HA 0.646 4.766 4.120 0.000 0.000 0.312 174 V C 0.232 176.322 176.094 -0.007 0.000 1.072 174 V CA -0.591 61.705 62.300 -0.008 0.000 0.937 174 V CB 2.568 34.379 31.823 -0.020 0.000 1.013 174 V HN 0.182 nan 8.190 nan 0.000 0.430 175 S N 4.228 119.924 115.700 -0.007 0.000 2.502 175 S HA 0.788 5.258 4.470 0.000 0.000 0.304 175 S C -0.781 173.813 174.600 -0.010 0.000 1.097 175 S CA -0.403 57.793 58.200 -0.007 0.000 1.045 175 S CB 1.223 64.422 63.200 -0.001 0.000 1.019 175 S HN 0.514 nan 8.310 nan 0.000 0.481 176 I N 3.188 123.750 120.570 -0.014 0.000 2.569 176 I HA 0.412 4.582 4.170 0.000 0.000 0.290 176 I C -1.095 175.019 176.117 -0.006 0.000 1.088 176 I CA -0.677 60.616 61.300 -0.012 0.000 1.047 176 I CB 1.685 39.671 38.000 -0.022 0.000 1.237 176 I HN 0.358 nan 8.210 nan 0.000 0.421 177 L N 4.087 125.316 121.223 0.010 0.000 2.492 177 L HA 0.401 4.741 4.340 0.000 0.000 0.263 177 L C 0.234 177.131 176.870 0.046 0.000 1.062 177 L CA -0.494 54.366 54.840 0.032 0.000 0.817 177 L CB 0.533 42.625 42.059 0.056 0.000 1.441 177 L HN 0.553 nan 8.230 nan 0.000 0.493 178 Q N -0.511 119.339 119.800 0.083 0.000 2.474 178 Q HA 0.041 4.381 4.340 0.000 0.000 0.256 178 Q C 0.182 176.210 176.000 0.047 0.000 1.048 178 Q CA 0.389 56.238 55.803 0.076 0.000 0.922 178 Q CB 0.258 29.058 28.738 0.103 0.000 1.288 178 Q HN 0.607 nan 8.270 nan 0.000 0.484 179 S N -0.993 114.730 115.700 0.038 0.000 3.533 179 S HA -0.121 4.349 4.470 0.000 0.000 0.347 179 S C -0.129 174.483 174.600 0.019 0.000 1.101 179 S CA 0.746 58.962 58.200 0.027 0.000 1.009 179 S CB -1.400 61.813 63.200 0.023 0.000 0.916 179 S HN 0.501 nan 8.310 nan 0.000 0.496 180 V N 1.912 121.836 119.914 0.017 0.000 2.406 180 V HA 0.313 4.434 4.120 0.000 0.000 0.272 180 V C 0.745 176.842 176.094 0.005 0.000 1.043 180 V CA -0.095 62.209 62.300 0.007 0.000 0.915 180 V CB 1.612 33.436 31.823 0.002 0.000 0.988 180 V HN 0.349 nan 8.190 nan 0.000 0.466 181 T N 7.116 121.672 114.554 0.004 0.000 2.744 181 T HA 0.472 4.822 4.350 0.000 0.000 0.291 181 T C 0.038 174.742 174.700 0.008 0.000 0.957 181 T CA -0.213 61.892 62.100 0.009 0.000 1.002 181 T CB 0.455 69.329 68.868 0.009 0.000 0.919 181 T HN 0.384 nan 8.240 nan 0.000 0.468 182 L N 4.285 125.518 121.223 0.016 0.000 2.397 182 L HA 0.451 4.791 4.340 0.000 0.000 0.263 182 L C 1.049 177.978 176.870 0.098 0.000 1.136 182 L CA -0.586 54.273 54.840 0.031 0.000 1.019 182 L CB 0.124 42.189 42.059 0.010 0.000 1.352 182 L HN 0.668 nan 8.230 nan 0.000 0.420 183 G N 0.842 109.676 108.800 0.057 0.000 2.461 183 G HA2 0.648 4.608 3.960 0.000 0.000 0.329 183 G HA3 0.648 4.608 3.960 0.000 0.000 0.329 183 G C -0.149 174.657 174.900 -0.156 0.000 1.170 183 G CA -0.356 44.766 45.100 0.037 0.000 0.935 183 G HN 0.475 nan 8.290 nan 0.000 0.492 184 G N -1.625 106.933 108.800 -0.403 0.000 2.552 184 G HA2 0.589 4.549 3.960 0.000 0.000 0.318 184 G HA3 0.589 4.549 3.960 0.000 0.000 0.318 184 G C -0.730 173.994 174.900 -0.293 0.000 1.240 184 G CA -0.283 44.416 45.100 -0.667 0.000 1.002 184 G HN 0.761 nan 8.290 nan 0.000 0.493 185 T N -1.954 112.456 114.554 -0.242 0.000 2.906 185 T HA 0.680 5.030 4.350 0.000 0.000 0.295 185 T C 0.078 174.718 174.700 -0.101 0.000 1.061 185 T CA 1.189 63.211 62.100 -0.131 0.000 1.000 185 T CB 0.952 69.762 68.868 -0.097 0.000 1.103 185 T HN 2.381 nan 8.240 nan 0.000 0.486 186 G N 2.538 111.300 108.800 -0.063 0.000 2.707 186 G HA2 -0.090 3.870 3.960 0.000 0.000 0.686 186 G HA3 -0.090 3.870 3.960 0.000 0.000 0.686 186 G C -0.044 174.838 174.900 -0.030 0.000 1.315 186 G CA 0.139 45.214 45.100 -0.041 0.000 0.832 186 G HN 1.094 nan 8.290 nan 0.000 0.573 187 K N -1.239 119.152 120.400 -0.015 0.000 2.397 187 K HA 0.493 4.814 4.320 0.000 0.000 0.202 187 K C 0.637 177.238 176.600 0.003 0.000 1.022 187 K CA 0.427 56.711 56.287 -0.004 0.000 1.141 187 K CB 0.799 33.299 32.500 -0.001 0.000 0.857 187 K HN 0.510 nan 8.250 nan 0.000 0.514 188 T N 0.304 114.857 114.554 -0.001 0.000 2.885 188 T HA 0.299 4.650 4.350 0.000 0.000 0.285 188 T C -0.522 174.184 174.700 0.012 0.000 1.019 188 T CA -0.536 61.568 62.100 0.006 0.000 1.010 188 T CB 1.691 70.561 68.868 0.002 0.000 1.022 188 T HN 0.224 nan 8.240 nan 0.000 0.466 189 S N 1.472 117.186 115.700 0.022 0.000 2.587 189 S HA 0.604 5.074 4.470 0.000 0.000 0.260 189 S C 0.648 175.265 174.600 0.028 0.000 1.353 189 S CA 0.620 58.839 58.200 0.031 0.000 0.995 189 S CB 0.209 63.433 63.200 0.040 0.000 0.912 189 S HN 1.315 nan 8.310 nan 0.000 0.568 190 G N 1.037 109.859 108.800 0.036 0.000 2.541 190 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 190 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 190 G C -1.096 173.829 174.900 0.043 0.000 1.286 190 G CA -0.743 44.378 45.100 0.035 0.000 0.894 190 G HN 0.687 nan 8.290 nan 0.000 0.575 191 D N 0.689 121.112 120.400 0.038 0.000 2.479 191 D HA 0.264 4.904 4.640 0.000 0.000 0.257 191 D C 1.626 177.942 176.300 0.027 0.000 1.230 191 D CA 0.764 54.791 54.000 0.045 0.000 0.912 191 D CB 0.131 40.950 40.800 0.031 0.000 1.130 191 D HN 0.716 nan 8.370 nan 0.000 0.515 192 R N 1.511 122.035 120.500 0.040 0.000 2.471 192 R HA 0.116 4.456 4.340 0.000 0.000 0.326 192 R C -0.455 175.711 176.300 -0.225 0.000 0.875 192 R CA -0.496 55.549 56.100 -0.091 0.000 1.102 192 R CB -0.068 30.142 30.300 -0.151 0.000 1.749 192 R HN 0.220 nan 8.270 nan 0.000 0.487 193 H N 1.516 120.561 119.070 -0.042 0.000 2.573 193 H HA 0.526 5.083 4.556 0.000 0.000 0.351 193 H C -2.645 172.660 175.328 -0.038 0.000 1.163 193 H CA -1.955 54.066 56.048 -0.045 0.000 1.205 193 H CB 1.752 31.477 29.762 -0.060 0.000 1.605 193 H HN -0.068 nan 8.280 nan 0.000 0.525 194 P HA 0.166 nan 4.420 nan 0.000 0.274 194 P C -0.991 176.320 177.300 0.018 0.000 1.246 194 P CA -0.577 62.536 63.100 0.022 0.000 0.795 194 P CB 0.874 32.577 31.700 0.004 0.000 1.006 195 K N 1.650 122.051 120.400 0.002 0.000 2.483 195 K HA 0.459 4.779 4.320 0.000 0.000 0.256 195 K C -0.804 175.787 176.600 -0.016 0.000 0.961 195 K CA -0.596 55.688 56.287 -0.004 0.000 0.873 195 K CB 0.853 33.353 32.500 0.000 0.000 1.107 195 K HN 0.299 nan 8.250 nan 0.000 0.432 196 I N 3.978 124.535 120.570 -0.022 0.000 2.304 196 I HA 0.212 4.382 4.170 0.000 0.000 0.291 196 I C 0.396 176.496 176.117 -0.029 0.000 1.018 196 I CA -0.502 60.781 61.300 -0.029 0.000 1.260 196 I CB 0.520 38.500 38.000 -0.033 0.000 1.390 196 I HN 0.269 nan 8.210 nan 0.000 0.475 197 R N 4.564 125.044 120.500 -0.034 0.000 2.607 197 R HA 0.448 4.788 4.340 0.000 0.000 0.261 197 R C -0.079 176.200 176.300 -0.036 0.000 1.051 197 R CA -0.987 55.093 56.100 -0.032 0.000 1.110 197 R CB 0.336 30.611 30.300 -0.040 0.000 1.158 197 R HN 0.532 nan 8.270 nan 0.000 0.543 198 E N -0.069 120.116 120.200 -0.025 0.000 2.437 198 E HA 0.157 4.507 4.350 0.000 0.000 0.263 198 E C 0.689 177.273 176.600 -0.028 0.000 1.030 198 E CA 0.985 57.376 56.400 -0.015 0.000 0.934 198 E CB 0.194 29.896 29.700 0.002 0.000 0.943 198 E HN 0.794 nan 8.360 nan 0.000 0.444 199 G N 1.177 109.970 108.800 -0.011 0.000 2.234 199 G HA2 -0.281 3.680 3.960 0.000 0.000 0.235 199 G HA3 -0.281 3.680 3.960 0.000 0.000 0.235 199 G C 0.318 175.211 174.900 -0.012 0.000 0.997 199 G CA 0.038 45.135 45.100 -0.005 0.000 0.623 199 G HN 0.426 nan 8.290 nan 0.000 0.514 200 V N 3.071 122.969 119.914 -0.026 0.000 2.637 200 V HA 0.583 4.703 4.120 0.000 0.000 0.296 200 V C 0.778 176.866 176.094 -0.011 0.000 1.046 200 V CA 0.413 62.697 62.300 -0.026 0.000 1.066 200 V CB 1.623 33.423 31.823 -0.038 0.000 0.968 200 V HN 0.497 nan 8.190 nan 0.000 0.483 201 M N 6.612 126.211 119.600 -0.002 0.000 2.456 201 M HA 0.617 5.097 4.480 0.000 0.000 0.324 201 M C -1.511 174.791 176.300 0.004 0.000 1.124 201 M CA -0.489 54.815 55.300 0.006 0.000 0.959 201 M CB 1.716 34.329 32.600 0.021 0.000 1.692 201 M HN 0.521 nan 8.290 nan 0.000 0.444 202 I N 3.670 124.242 120.570 0.004 0.000 2.468 202 I HA 0.372 4.542 4.170 0.000 0.000 0.284 202 I C 0.612 176.737 176.117 0.013 0.000 1.038 202 I CA -0.750 60.550 61.300 0.000 0.000 1.083 202 I CB 1.925 39.918 38.000 -0.011 0.000 1.223 202 I HN 0.819 nan 8.210 nan 0.000 0.443 203 G N 3.879 112.694 108.800 0.025 0.000 2.684 203 G HA2 0.503 4.464 3.960 0.000 0.000 0.255 203 G HA3 0.503 4.464 3.960 0.000 0.000 0.255 203 G C 0.225 175.148 174.900 0.037 0.000 1.219 203 G CA -0.320 44.806 45.100 0.045 0.000 0.901 203 G HN 0.771 nan 8.290 nan 0.000 0.548 204 A N -1.097 121.752 122.820 0.049 0.000 2.483 204 A HA 0.513 4.833 4.320 0.000 0.000 0.238 204 A C 1.731 179.334 177.584 0.033 0.000 1.070 204 A CA 1.210 53.273 52.037 0.044 0.000 0.770 204 A CB -0.369 18.662 19.000 0.052 0.000 1.008 204 A HN 2.604 nan 8.150 nan 0.000 0.497 205 G N 0.081 108.896 108.800 0.024 0.000 2.189 205 G HA2 0.096 4.057 3.960 0.000 0.000 0.267 205 G HA3 0.096 4.057 3.960 0.000 0.000 0.267 205 G C 0.634 175.537 174.900 0.005 0.000 0.975 205 G CA 0.678 45.788 45.100 0.016 0.000 0.644 205 G HN 2.260 nan 8.290 nan 0.000 0.537 206 A N 0.146 122.965 122.820 -0.001 0.000 2.488 206 A HA 0.553 4.873 4.320 0.000 0.000 0.249 206 A C 0.491 178.066 177.584 -0.016 0.000 1.083 206 A CA 0.374 52.400 52.037 -0.018 0.000 0.768 206 A CB 0.360 19.345 19.000 -0.026 0.000 1.017 206 A HN 0.220 nan 8.150 nan 0.000 0.496 207 K N 3.462 123.849 120.400 -0.022 0.000 2.449 207 K HA 0.437 4.758 4.320 0.000 0.000 0.257 207 K C -1.163 175.421 176.600 -0.027 0.000 0.989 207 K CA 0.017 56.293 56.287 -0.019 0.000 0.916 207 K CB 1.206 33.696 32.500 -0.016 0.000 1.136 207 K HN 0.603 nan 8.250 nan 0.000 0.439 208 I N 4.666 125.221 120.570 -0.024 0.000 2.307 208 I HA 0.300 4.470 4.170 0.000 0.000 0.289 208 I C -0.134 175.965 176.117 -0.030 0.000 1.021 208 I CA -0.485 60.798 61.300 -0.029 0.000 1.224 208 I CB 0.616 38.600 38.000 -0.027 0.000 1.376 208 I HN 0.228 nan 8.210 nan 0.000 0.470 209 L N 5.889 127.087 121.223 -0.041 0.000 2.342 209 L HA 0.899 5.239 4.340 0.000 0.000 0.271 209 L C 0.615 177.444 176.870 -0.069 0.000 1.008 209 L CA -0.681 54.124 54.840 -0.059 0.000 0.818 209 L CB 1.718 43.743 42.059 -0.056 0.000 1.296 209 L HN 0.824 nan 8.230 nan 0.000 0.427 210 G N 1.905 110.641 108.800 -0.108 0.000 2.757 210 G HA2 -0.264 3.696 3.960 0.000 0.000 0.638 210 G HA3 -0.264 3.696 3.960 0.000 0.000 0.638 210 G C -0.592 174.261 174.900 -0.077 0.000 1.344 210 G CA -0.526 44.512 45.100 -0.104 0.000 0.855 210 G HN 0.770 nan 8.290 nan 0.000 0.537 211 N N 0.665 119.331 118.700 -0.058 0.000 2.968 211 N HA 0.438 5.178 4.740 0.000 0.000 0.271 211 N C 0.466 175.965 175.510 -0.018 0.000 1.174 211 N CA 0.219 53.253 53.050 -0.027 0.000 1.096 211 N CB -0.869 37.607 38.487 -0.018 0.000 1.403 211 N HN 0.901 nan 8.380 nan 0.000 0.522 212 I N -1.789 118.770 120.570 -0.017 0.000 3.108 212 I HA 0.659 4.830 4.170 0.000 0.000 0.312 212 I C -0.475 175.634 176.117 -0.013 0.000 1.095 212 I CA -1.250 60.040 61.300 -0.017 0.000 1.000 212 I CB 2.140 40.126 38.000 -0.023 0.000 1.229 212 I HN 0.208 nan 8.210 nan 0.000 0.454 213 E N 2.333 122.524 120.200 -0.016 0.000 2.212 213 E HA 0.593 4.943 4.350 0.000 0.000 0.268 213 E C -1.536 175.049 176.600 -0.026 0.000 0.902 213 E CA -0.973 55.416 56.400 -0.018 0.000 0.779 213 E CB 2.664 32.355 29.700 -0.015 0.000 1.172 213 E HN 0.644 nan 8.360 nan 0.000 0.409 214 V N 2.992 122.888 119.914 -0.031 0.000 2.357 214 V HA 0.689 4.809 4.120 0.000 0.000 0.284 214 V C 0.353 176.415 176.094 -0.053 0.000 1.018 214 V CA 0.135 62.411 62.300 -0.041 0.000 0.841 214 V CB 0.625 32.424 31.823 -0.041 0.000 0.991 214 V HN 0.848 nan 8.190 nan 0.000 0.437 215 G N 5.243 114.004 108.800 -0.064 0.000 2.683 215 G HA2 0.214 4.175 3.960 0.000 0.000 0.260 215 G HA3 0.214 4.175 3.960 0.000 0.000 0.260 215 G C 0.005 174.817 174.900 -0.146 0.000 1.238 215 G CA -0.788 44.260 45.100 -0.086 0.000 0.934 215 G HN 0.972 nan 8.290 nan 0.000 0.534 216 R N -0.261 120.129 120.500 -0.184 0.000 2.486 216 R HA 0.185 4.525 4.340 0.000 0.000 0.303 216 R C 1.323 177.309 176.300 -0.522 0.000 0.958 216 R CA 1.304 57.249 56.100 -0.257 0.000 1.077 216 R CB -0.293 29.894 30.300 -0.189 0.000 0.921 216 R HN 1.171 nan 8.270 nan 0.000 0.406 217 G N 2.336 110.958 108.800 -0.296 0.000 2.323 217 G HA2 -0.295 3.665 3.960 0.000 0.000 0.292 217 G HA3 -0.295 3.665 3.960 0.000 0.000 0.292 217 G C 0.039 174.844 174.900 -0.159 0.000 1.040 217 G CA 0.356 45.330 45.100 -0.210 0.000 0.942 217 G HN 0.835 nan 8.290 nan 0.000 0.506 218 A N -0.587 122.156 122.820 -0.128 0.000 2.252 218 A HA 0.862 5.182 4.320 0.000 0.000 0.305 218 A C 0.480 178.053 177.584 -0.019 0.000 1.097 218 A CA -0.076 51.925 52.037 -0.059 0.000 0.849 218 A CB 1.048 20.009 19.000 -0.066 0.000 1.142 218 A HN 0.588 nan 8.150 nan 0.000 0.499 219 K N 0.438 120.838 120.400 0.000 0.000 2.397 219 K HA 0.564 4.884 4.320 0.000 0.000 0.253 219 K C -1.975 174.617 176.600 -0.013 0.000 0.932 219 K CA -0.518 55.776 56.287 0.013 0.000 0.795 219 K CB 1.035 33.566 32.500 0.050 0.000 1.159 219 K HN 0.487 nan 8.250 nan 0.000 0.424 220 I N 2.938 123.494 120.570 -0.024 0.000 2.330 220 I HA 0.239 4.409 4.170 0.000 0.000 0.289 220 I C 0.733 176.806 176.117 -0.074 0.000 1.001 220 I CA -0.219 61.041 61.300 -0.066 0.000 1.193 220 I CB 1.535 39.499 38.000 -0.060 0.000 1.345 220 I HN 0.658 nan 8.210 nan 0.000 0.461 221 G N 4.643 113.321 108.800 -0.204 0.000 2.432 221 G HA2 0.408 4.368 3.960 0.000 0.000 0.239 221 G HA3 0.408 4.368 3.960 0.000 0.000 0.239 221 G C 0.281 175.127 174.900 -0.090 0.000 1.291 221 G CA -0.309 44.643 45.100 -0.247 0.000 0.863 221 G HN 0.901 nan 8.290 nan 0.000 0.560 222 A N 0.825 123.729 122.820 0.139 0.000 2.561 222 A HA 0.505 4.825 4.320 0.000 0.000 0.234 222 A C 1.731 179.357 177.584 0.070 0.000 1.055 222 A CA 1.233 53.334 52.037 0.107 0.000 0.756 222 A CB -0.290 18.794 19.000 0.141 0.000 0.986 222 A HN 2.671 nan 8.150 nan 0.000 0.505 223 G N 1.580 110.396 108.800 0.027 0.000 2.148 223 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 223 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 223 G C 0.347 175.230 174.900 -0.029 0.000 0.981 223 G CA 0.429 45.538 45.100 0.016 0.000 0.670 223 G HN 1.236 nan 8.290 nan 0.000 0.528 224 S N -0.790 114.864 115.700 -0.077 0.000 2.554 224 S HA 0.615 5.086 4.470 0.000 0.000 0.278 224 S C 0.310 174.867 174.600 -0.071 0.000 1.242 224 S CA -0.475 57.659 58.200 -0.111 0.000 1.051 224 S CB 2.366 65.451 63.200 -0.192 0.000 0.986 224 S HN 0.688 nan 8.310 nan 0.000 0.502 225 V N 3.557 123.433 119.914 -0.063 0.000 2.328 225 V HA 0.334 4.454 4.120 0.000 0.000 0.278 225 V C -0.360 175.703 176.094 -0.052 0.000 1.021 225 V CA -0.668 61.604 62.300 -0.047 0.000 0.838 225 V CB 1.085 32.887 31.823 -0.035 0.000 0.999 225 V HN 0.661 nan 8.190 nan 0.000 0.447 226 V N 6.959 126.843 119.914 -0.050 0.000 2.350 226 V HA 0.347 4.467 4.120 0.000 0.000 0.276 226 V C 0.644 176.713 176.094 -0.041 0.000 1.028 226 V CA -0.151 62.120 62.300 -0.049 0.000 0.860 226 V CB 1.412 33.204 31.823 -0.051 0.000 0.990 226 V HN 0.780 nan 8.190 nan 0.000 0.453 227 L N 3.383 124.583 121.223 -0.038 0.000 2.638 227 L HA 0.357 4.697 4.340 0.000 0.000 0.232 227 L C 0.620 177.471 176.870 -0.032 0.000 1.099 227 L CA 0.294 55.113 54.840 -0.035 0.000 0.883 227 L CB 0.174 42.214 42.059 -0.032 0.000 1.136 227 L HN 0.603 nan 8.230 nan 0.000 0.492 228 Q N -0.224 119.557 119.800 -0.031 0.000 2.394 228 Q HA 0.390 4.730 4.340 0.000 0.000 0.273 228 Q C -0.442 175.542 176.000 -0.026 0.000 1.089 228 Q CA -0.622 55.165 55.803 -0.026 0.000 0.812 228 Q CB 2.453 31.177 28.738 -0.023 0.000 1.353 228 Q HN -0.027 nan 8.270 nan 0.000 0.438 229 S N 0.889 116.575 115.700 -0.022 0.000 2.599 229 S HA 0.023 4.493 4.470 0.000 0.000 0.303 229 S C -0.201 174.385 174.600 -0.023 0.000 1.267 229 S CA -0.107 58.080 58.200 -0.021 0.000 1.055 229 S CB 0.157 63.347 63.200 -0.016 0.000 0.790 229 S HN 0.321 nan 8.310 nan 0.000 0.500 230 V N 6.777 126.675 119.914 -0.026 0.000 2.384 230 V HA 0.329 4.449 4.120 0.000 0.000 0.287 230 V C -2.093 173.986 176.094 -0.025 0.000 1.020 230 V CA -1.994 60.289 62.300 -0.027 0.000 0.850 230 V CB 1.328 33.129 31.823 -0.036 0.000 0.987 230 V HN 0.630 nan 8.190 nan 0.000 0.436 231 P HA 0.230 nan 4.420 nan 0.000 0.272 231 P C -0.173 177.113 177.300 -0.024 0.000 1.230 231 P CA -0.129 62.965 63.100 -0.011 0.000 0.788 231 P CB 0.509 32.213 31.700 0.006 0.000 0.949 232 A N 2.136 124.935 122.820 -0.035 0.000 2.555 232 A HA -0.034 4.287 4.320 0.000 0.000 0.233 232 A C 0.390 177.953 177.584 -0.035 0.000 1.060 232 A CA 0.228 52.199 52.037 -0.110 0.000 0.759 232 A CB -1.032 17.914 19.000 -0.090 0.000 0.995 232 A HN 0.793 nan 8.150 nan 0.000 0.506 233 H N -0.309 118.765 119.070 0.007 0.000 2.527 233 H HA -0.164 4.392 4.556 0.000 0.000 0.321 233 H C 0.638 175.972 175.328 0.010 0.000 1.092 233 H CA 1.371 57.425 56.048 0.010 0.000 1.118 233 H CB -2.210 27.558 29.762 0.010 0.000 1.536 233 H HN 1.120 nan 8.280 nan 0.000 0.407 234 T N -3.149 111.445 114.554 0.065 0.000 2.716 234 T HA 0.677 5.028 4.350 0.000 0.000 0.286 234 T C 0.189 174.909 174.700 0.032 0.000 1.052 234 T CA -0.664 61.467 62.100 0.052 0.000 1.024 234 T CB 3.108 71.996 68.868 0.033 0.000 1.349 234 T HN 0.096 nan 8.240 nan 0.000 0.525 235 T N 0.772 115.344 114.554 0.029 0.000 2.887 235 T HA 0.803 5.153 4.350 0.000 0.000 0.288 235 T C -0.872 173.817 174.700 -0.018 0.000 1.021 235 T CA -0.671 61.441 62.100 0.020 0.000 1.000 235 T CB 1.392 70.298 68.868 0.063 0.000 1.034 235 T HN 1.114 nan 8.240 nan 0.000 0.467 236 A N 1.369 124.147 122.820 -0.070 0.000 2.381 236 A HA 0.938 5.258 4.320 0.000 0.000 0.299 236 A C -0.688 176.749 177.584 -0.244 0.000 1.049 236 A CA -0.660 51.309 52.037 -0.114 0.000 0.715 236 A CB 1.200 20.147 19.000 -0.089 0.000 1.222 236 A HN 1.212 nan 8.150 nan 0.000 0.428 237 A N 0.921 123.569 122.820 -0.286 0.000 2.583 237 A HA 1.067 5.387 4.320 0.000 0.000 0.289 237 A C 0.099 177.532 177.584 -0.253 0.000 1.151 237 A CA -0.110 51.640 52.037 -0.478 0.000 0.695 237 A CB 1.053 19.340 19.000 -1.188 0.000 1.290 237 A HN 2.889 nan 8.150 nan 0.000 0.419 238 G N -2.099 106.568 108.800 -0.222 0.000 2.440 238 G HA2 0.468 4.428 3.960 0.000 0.000 0.684 238 G HA3 0.468 4.428 3.960 0.000 0.000 0.684 238 G C -1.364 173.492 174.900 -0.072 0.000 1.309 238 G CA -0.162 44.885 45.100 -0.090 0.000 0.931 238 G HN 1.735 nan 8.290 nan 0.000 0.612 239 V N 2.911 122.804 119.914 -0.035 0.000 2.380 239 V HA 0.492 4.612 4.120 0.000 0.000 0.272 239 V C -1.454 174.628 176.094 -0.019 0.000 1.011 239 V CA -0.850 61.433 62.300 -0.027 0.000 0.826 239 V CB 0.811 32.626 31.823 -0.014 0.000 1.040 239 V HN 0.851 nan 8.190 nan 0.000 0.441 240 P HA 0.612 nan 4.420 nan 0.000 0.276 240 P C -0.091 177.182 177.300 -0.046 0.000 1.261 240 P CA -0.329 62.751 63.100 -0.034 0.000 0.800 240 P CB 0.803 32.485 31.700 -0.029 0.000 1.066 241 A N 1.095 123.877 122.820 -0.062 0.000 2.346 241 A HA 0.532 4.853 4.320 0.000 0.000 0.252 241 A C 0.278 177.826 177.584 -0.060 0.000 1.089 241 A CA -0.086 51.901 52.037 -0.084 0.000 0.797 241 A CB 0.032 18.969 19.000 -0.105 0.000 1.047 241 A HN 0.665 nan 8.150 nan 0.000 0.494 242 R N 0.648 121.111 120.500 -0.062 0.000 2.643 242 R HA 0.401 4.742 4.340 0.000 0.000 0.269 242 R C -1.445 174.833 176.300 -0.036 0.000 1.037 242 R CA -0.894 55.184 56.100 -0.037 0.000 0.894 242 R CB 0.886 31.172 30.300 -0.023 0.000 1.238 242 R HN 0.569 nan 8.270 nan 0.000 0.459 243 I N 4.584 125.142 120.570 -0.021 0.000 2.581 243 I HA 0.030 4.200 4.170 0.000 0.000 0.285 243 I C 0.647 176.766 176.117 0.003 0.000 1.129 243 I CA 0.377 61.670 61.300 -0.011 0.000 1.397 243 I CB 0.872 38.870 38.000 -0.003 0.000 1.399 243 I HN 0.451 nan 8.210 nan 0.000 0.537 244 V N 5.559 125.479 119.914 0.010 0.000 3.253 244 V HA 0.560 4.680 4.120 0.000 0.000 0.320 244 V C 0.754 176.881 176.094 0.054 0.000 1.442 244 V CA 0.474 62.795 62.300 0.035 0.000 1.097 244 V CB 0.040 31.893 31.823 0.050 0.000 1.008 244 V HN 1.059 nan 8.190 nan 0.000 0.463 245 G N -0.098 108.729 108.800 0.044 0.000 2.350 245 G HA2 0.235 4.195 3.960 0.000 0.000 0.282 245 G HA3 0.235 4.195 3.960 0.000 0.000 0.282 245 G C -1.809 173.122 174.900 0.052 0.000 1.314 245 G CA -0.665 44.466 45.100 0.051 0.000 0.915 245 G HN -0.041 nan 8.290 nan 0.000 0.499 246 K N 0.561 120.994 120.400 0.056 0.000 2.371 246 K HA 0.652 4.973 4.320 0.000 0.000 0.251 246 K C -2.613 174.027 176.600 0.066 0.000 0.934 246 K CA -1.706 54.618 56.287 0.061 0.000 0.798 246 K CB 2.242 34.772 32.500 0.050 0.000 1.204 246 K HN 0.280 nan 8.250 nan 0.000 0.427 247 P HA 0.120 nan 4.420 nan 0.000 0.272 247 P C 0.068 177.403 177.300 0.059 0.000 1.223 247 P CA -0.090 63.056 63.100 0.077 0.000 0.784 247 P CB 0.718 32.471 31.700 0.090 0.000 0.923 248 E N 0.175 120.405 120.200 0.049 0.000 2.033 248 E HA -0.136 4.214 4.350 0.000 0.000 0.199 248 E C 0.590 177.209 176.600 0.031 0.000 1.011 248 E CA 1.543 57.961 56.400 0.030 0.000 0.815 248 E CB -0.880 28.834 29.700 0.023 0.000 0.755 248 E HN 0.538 nan 8.360 nan 0.000 0.451 249 S N -0.130 115.596 115.700 0.044 0.000 2.651 249 S HA 0.290 4.760 4.470 0.000 0.000 0.291 249 S C 0.502 175.145 174.600 0.071 0.000 1.141 249 S CA -0.566 57.660 58.200 0.044 0.000 1.027 249 S CB 1.892 65.117 63.200 0.042 0.000 1.043 249 S HN 0.031 nan 8.310 nan 0.000 0.530 250 D N 0.828 121.266 120.400 0.063 0.000 2.097 250 D HA -0.063 4.577 4.640 0.000 0.000 0.195 250 D C 0.147 176.554 176.300 0.178 0.000 0.989 250 D CA 1.175 55.240 54.000 0.108 0.000 0.827 250 D CB 0.142 40.971 40.800 0.047 0.000 0.966 250 D HN 0.398 nan 8.370 nan 0.000 0.456 251 K N 0.571 121.033 120.400 0.103 0.000 2.360 251 K HA 0.187 4.507 4.320 0.000 0.000 0.235 251 K C -2.108 174.526 176.600 0.056 0.000 1.077 251 K CA -1.630 54.703 56.287 0.076 0.000 1.035 251 K CB 1.464 33.998 32.500 0.057 0.000 1.623 251 K HN 0.083 nan 8.250 nan 0.000 0.462 252 P HA -0.255 nan 4.420 nan 0.000 0.218 252 P C 1.347 178.669 177.300 0.037 0.000 1.147 252 P CA 1.440 64.570 63.100 0.050 0.000 0.827 252 P CB 0.249 31.977 31.700 0.047 0.000 0.778 253 S N -1.723 113.993 115.700 0.027 0.000 2.423 253 S HA -0.102 4.368 4.470 0.000 0.000 0.231 253 S C 1.759 176.371 174.600 0.020 0.000 1.014 253 S CA 0.895 59.107 58.200 0.019 0.000 0.965 253 S CB -1.285 61.922 63.200 0.012 0.000 0.785 253 S HN -0.048 nan 8.310 nan 0.000 0.495 254 L N 2.345 123.583 121.223 0.025 0.000 2.141 254 L HA 0.045 4.385 4.340 0.000 0.000 0.209 254 L C 1.685 178.568 176.870 0.021 0.000 1.094 254 L CA 1.579 56.433 54.840 0.022 0.000 0.763 254 L CB -0.853 41.221 42.059 0.026 0.000 0.908 254 L HN 0.352 nan 8.230 nan 0.000 0.437 255 D N -1.949 118.467 120.400 0.027 0.000 2.423 255 D HA 0.041 4.682 4.640 0.000 0.000 0.208 255 D C 0.966 177.286 176.300 0.034 0.000 1.068 255 D CA 0.076 54.094 54.000 0.029 0.000 0.860 255 D CB 0.430 41.250 40.800 0.033 0.000 0.992 255 D HN 0.060 nan 8.370 nan 0.000 0.504 256 M N 1.182 120.804 119.600 0.036 0.000 2.612 256 M HA -0.175 4.305 4.480 0.000 0.000 0.194 256 M C -0.268 176.067 176.300 0.059 0.000 0.530 256 M CA 0.393 55.717 55.300 0.039 0.000 0.548 256 M CB -2.526 30.087 32.600 0.023 0.000 2.013 256 M HN 0.018 nan 8.290 nan 0.000 0.711 257 D N 1.764 122.211 120.400 0.079 0.000 2.401 257 D HA 0.101 4.741 4.640 0.000 0.000 0.254 257 D C 0.821 177.206 176.300 0.140 0.000 1.192 257 D CA 0.356 54.435 54.000 0.131 0.000 0.885 257 D CB 0.675 41.552 40.800 0.127 0.000 1.147 257 D HN 0.285 nan 8.370 nan 0.000 0.478 258 Q N 2.812 122.678 119.800 0.111 0.000 2.222 258 Q HA 0.040 4.380 4.340 0.000 0.000 0.206 258 Q C -0.228 175.748 176.000 -0.040 0.000 0.877 258 Q CA -0.060 55.758 55.803 0.024 0.000 0.958 258 Q CB 0.200 28.903 28.738 -0.057 0.000 1.075 258 Q HN 0.564 nan 8.270 nan 0.000 0.483 259 H N 0.476 119.567 119.070 0.035 0.000 2.502 259 H HA 0.299 4.855 4.556 0.000 0.000 0.327 259 H C -0.097 175.275 175.328 0.074 0.000 1.099 259 H CA -0.213 55.812 56.048 -0.038 0.000 1.323 259 H CB 0.565 30.302 29.762 -0.041 0.000 1.450 259 H HN -0.014 nan 8.280 nan 0.000 0.502 260 F N 0.000 120.009 119.950 0.099 0.000 2.286 260 F HA 0.000 4.527 4.527 0.000 0.000 0.279 260 F CA 0.000 58.040 58.000 0.066 0.000 1.383 260 F CB 0.000 39.021 39.000 0.035 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574