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 3kiq_1_c DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.872 174.900 -0.047 0.000 0.946 2 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 3 N N 0.569 119.237 118.700 -0.053 0.000 3.364 3 N HA 0.507 5.247 4.740 0.000 0.000 0.337 3 N C -0.662 174.801 175.510 -0.079 0.000 1.448 3 N CA -0.710 52.304 53.050 -0.059 0.000 0.645 3 N CB -0.214 38.243 38.487 -0.049 0.000 1.938 3 N HN 0.090 nan 8.380 nan 0.000 0.541 4 K N 0.658 121.004 120.400 -0.091 0.000 5.464 4 K HA -0.135 4.185 4.320 0.000 0.000 0.546 4 K C -0.605 175.913 176.600 -0.137 0.000 1.400 4 K CA 0.206 56.417 56.287 -0.127 0.000 1.316 4 K CB -1.314 31.115 32.500 -0.119 0.000 1.861 4 K HN 0.544 nan 8.250 nan 0.000 0.307 5 I N 0.600 121.076 120.570 -0.156 0.000 2.472 5 I HA 0.191 4.361 4.170 0.000 0.000 0.290 5 I C 0.728 176.798 176.117 -0.078 0.000 1.016 5 I CA -0.528 60.704 61.300 -0.113 0.000 1.348 5 I CB 0.775 38.707 38.000 -0.114 0.000 1.417 5 I HN 0.594 nan 8.210 nan 0.000 0.521 6 H N 7.369 126.364 119.070 -0.125 0.000 3.198 6 H HA -0.040 4.516 4.556 0.000 0.000 0.296 6 H C -1.444 173.842 175.328 -0.071 0.000 0.935 6 H CA -0.101 55.867 56.048 -0.132 0.000 1.365 6 H CB 0.703 30.434 29.762 -0.050 0.000 1.267 6 H HN 0.496 nan 8.280 nan 0.000 0.572 7 P HA -0.140 nan 4.420 nan 0.000 0.229 7 P C 1.028 178.454 177.300 0.209 0.000 1.160 7 P CA 0.751 63.962 63.100 0.185 0.000 0.777 7 P CB 0.443 32.208 31.700 0.107 0.000 0.814 8 I N 1.026 121.696 120.570 0.167 0.000 2.201 8 I HA -0.032 4.138 4.170 0.000 0.000 0.233 8 I C 2.769 178.822 176.117 -0.107 0.000 1.067 8 I CA 1.778 63.057 61.300 -0.035 0.000 1.354 8 I CB -2.301 35.552 38.000 -0.245 0.000 1.108 8 I HN -0.001 nan 8.210 nan 0.000 0.411 9 G N 0.231 108.907 108.800 -0.208 0.000 2.549 9 G HA2 -0.322 3.638 3.960 0.000 0.000 0.222 9 G HA3 -0.322 3.638 3.960 0.000 0.000 0.222 9 G C 1.591 176.489 174.900 -0.002 0.000 1.100 9 G CA 0.571 45.577 45.100 -0.157 0.000 0.739 9 G HN 0.314 nan 8.290 nan 0.000 0.577 10 F N 0.987 120.883 119.950 -0.090 0.000 2.335 10 F HA 0.241 4.768 4.527 0.000 0.000 0.296 10 F C 2.445 178.219 175.800 -0.043 0.000 1.091 10 F CA 0.433 58.404 58.000 -0.049 0.000 1.399 10 F CB 0.062 39.050 39.000 -0.019 0.000 1.067 10 F HN -0.059 nan 8.300 nan 0.000 0.520 11 R N 0.487 120.896 120.500 -0.152 0.000 2.080 11 R HA 0.038 4.378 4.340 0.000 0.000 0.222 11 R C 2.354 178.551 176.300 -0.171 0.000 1.107 11 R CA 0.840 56.805 56.100 -0.226 0.000 0.980 11 R CB -1.192 29.051 30.300 -0.095 0.000 0.879 11 R HN 0.353 nan 8.270 nan 0.000 0.439 12 L N 0.016 121.119 121.223 -0.199 0.000 2.402 12 L HA -0.397 3.943 4.340 0.000 0.000 0.240 12 L C 2.329 179.154 176.870 -0.074 0.000 1.135 12 L CA 2.141 56.787 54.840 -0.323 0.000 0.830 12 L CB -1.630 40.021 42.059 -0.679 0.000 0.988 12 L HN 0.401 nan 8.230 nan 0.000 0.428 13 G N -0.530 108.252 108.800 -0.029 0.000 2.703 13 G HA2 -0.309 3.651 3.960 0.000 0.000 0.222 13 G HA3 -0.309 3.651 3.960 0.000 0.000 0.222 13 G C 0.716 175.704 174.900 0.146 0.000 1.183 13 G CA 1.416 46.609 45.100 0.156 0.000 0.775 13 G HN 0.440 nan 8.290 nan 0.000 0.615 14 I N -2.550 118.041 120.570 0.036 0.000 3.100 14 I HA 0.430 4.600 4.170 0.000 0.000 0.312 14 I C 1.511 177.642 176.117 0.023 0.000 1.063 14 I CA 0.261 61.580 61.300 0.032 0.000 1.031 14 I CB 1.672 39.667 38.000 -0.008 0.000 1.243 14 I HN 0.424 nan 8.210 nan 0.000 0.483 15 T N 1.312 115.884 114.554 0.031 0.000 13.608 15 T HA -0.343 4.007 4.350 0.000 0.000 0.419 15 T C 0.319 175.053 174.700 0.056 0.000 1.441 15 T CA 1.644 63.765 62.100 0.034 0.000 2.350 15 T CB -1.009 67.870 68.868 0.018 0.000 2.789 15 T HN 0.768 nan 8.240 nan 0.000 0.511 16 R N 4.299 124.824 120.500 0.042 0.000 2.370 16 R HA 0.381 4.721 4.340 0.000 0.000 0.309 16 R C -1.248 175.123 176.300 0.119 0.000 1.059 16 R CA 0.219 56.350 56.100 0.053 0.000 0.981 16 R CB 0.016 30.318 30.300 0.003 0.000 0.972 16 R HN 0.489 nan 8.270 nan 0.000 0.437 17 D N 3.833 124.340 120.400 0.179 0.000 2.177 17 D HA 0.145 4.785 4.640 0.000 0.000 0.247 17 D C -0.205 176.330 176.300 0.391 0.000 1.063 17 D CA -0.050 54.158 54.000 0.347 0.000 0.867 17 D CB 0.500 41.432 40.800 0.220 0.000 1.168 17 D HN 0.417 nan 8.370 nan 0.000 0.445 18 W N 1.452 122.747 121.300 -0.009 0.000 2.580 18 W HA -0.147 4.513 4.660 0.000 0.000 0.337 18 W C 1.278 177.798 176.519 0.002 0.000 1.088 18 W CA 0.183 57.520 57.345 -0.014 0.000 1.189 18 W CB 0.340 29.781 29.460 -0.031 0.000 1.131 18 W HN 0.596 nan 8.180 nan 0.000 0.563 19 E N 1.916 122.211 120.200 0.160 0.000 2.405 19 E HA -0.031 4.319 4.350 0.000 0.000 0.194 19 E C -0.036 176.647 176.600 0.138 0.000 1.149 19 E CA 0.277 56.735 56.400 0.096 0.000 0.933 19 E CB -0.025 29.689 29.700 0.023 0.000 1.028 19 E HN 0.237 nan 8.360 nan 0.000 0.487 20 S N 0.030 115.865 115.700 0.226 0.000 2.288 20 S HA 0.097 4.567 4.470 0.000 0.000 0.214 20 S C -1.341 173.430 174.600 0.285 0.000 0.720 20 S CA -0.889 57.485 58.200 0.290 0.000 0.934 20 S CB -0.003 63.382 63.200 0.309 0.000 1.349 20 S HN 0.355 nan 8.310 nan 0.000 0.382 21 R N 3.805 124.476 120.500 0.285 0.000 2.514 21 R HA 0.923 5.263 4.340 0.000 0.000 0.301 21 R C -0.256 176.218 176.300 0.290 0.000 0.962 21 R CA -0.720 55.441 56.100 0.101 0.000 0.882 21 R CB 1.154 31.449 30.300 -0.008 0.000 1.143 21 R HN 0.564 nan 8.270 nan 0.000 0.452 22 W N 0.945 122.198 121.300 -0.078 0.000 2.832 22 W HA 0.257 4.917 4.660 0.000 0.000 0.431 22 W C -2.316 174.161 176.519 -0.069 0.000 0.926 22 W CA -1.186 56.121 57.345 -0.063 0.000 1.086 22 W CB -0.072 29.354 29.460 -0.058 0.000 1.483 22 W HN 0.572 nan 8.180 nan 0.000 0.582 23 Y N 1.571 121.968 120.300 0.162 0.000 2.633 23 Y HA 0.806 5.356 4.550 0.000 0.000 0.339 23 Y C -0.837 175.134 175.900 0.119 0.000 1.045 23 Y CA -0.472 57.609 58.100 -0.033 0.000 1.098 23 Y CB 1.861 40.312 38.460 -0.015 0.000 1.296 23 Y HN 0.941 nan 8.280 nan 0.000 0.494 24 A N 1.637 123.634 122.820 -1.372 0.000 2.583 24 A HA 0.568 4.888 4.320 0.000 0.000 0.298 24 A C -0.959 176.079 177.584 -0.910 0.000 1.055 24 A CA -0.265 51.330 52.037 -0.736 0.000 0.714 24 A CB 0.229 19.118 19.000 -0.186 0.000 1.277 24 A HN 1.347 nan 8.150 nan 0.000 0.406 25 G N 0.382 108.991 108.800 -0.319 0.000 2.537 25 G HA2 0.475 4.435 3.960 0.000 0.000 0.273 25 G HA3 0.475 4.435 3.960 0.000 0.000 0.273 25 G C 0.426 175.340 174.900 0.023 0.000 1.189 25 G CA -0.382 44.679 45.100 -0.066 0.000 0.881 25 G HN 1.051 nan 8.290 nan 0.000 0.535 26 K N 0.028 120.465 120.400 0.062 0.000 3.414 26 K HA 0.093 4.413 4.320 0.000 0.000 0.297 26 K C 0.347 176.986 176.600 0.066 0.000 0.885 26 K CA 0.481 56.809 56.287 0.067 0.000 1.051 26 K CB -0.091 32.443 32.500 0.056 0.000 1.158 26 K HN 0.480 nan 8.250 nan 0.000 0.365 27 K N -0.415 120.038 120.400 0.087 0.000 2.591 27 K HA 0.057 4.377 4.320 0.000 0.000 0.207 27 K C 1.012 177.710 176.600 0.163 0.000 1.711 27 K CA -0.153 56.196 56.287 0.103 0.000 1.059 27 K CB 0.611 33.169 32.500 0.097 0.000 1.449 27 K HN 0.042 nan 8.250 nan 0.000 0.605 28 Q N -0.489 119.413 119.800 0.170 0.000 2.422 28 Q HA 0.157 4.497 4.340 0.000 0.000 0.255 28 Q C 1.433 177.596 176.000 0.271 0.000 0.864 28 Q CA 0.172 56.116 55.803 0.235 0.000 0.968 28 Q CB 0.137 28.978 28.738 0.171 0.000 1.130 28 Q HN 0.286 nan 8.270 nan 0.000 0.556 29 Y N 2.526 122.872 120.300 0.077 0.000 2.096 29 Y HA -0.416 4.134 4.550 0.000 0.000 0.276 29 Y C 2.669 178.619 175.900 0.082 0.000 1.209 29 Y CA 2.031 60.178 58.100 0.080 0.000 1.137 29 Y CB 0.179 38.597 38.460 -0.069 0.000 0.956 29 Y HN 0.098 nan 8.280 nan 0.000 0.506 30 R N -0.631 119.963 120.500 0.156 0.000 2.070 30 R HA -0.214 4.126 4.340 0.000 0.000 0.232 30 R C 2.178 178.486 176.300 0.014 0.000 1.138 30 R CA 1.999 58.075 56.100 -0.039 0.000 0.936 30 R CB -0.553 29.596 30.300 -0.251 0.000 0.839 30 R HN 0.464 nan 8.270 nan 0.000 0.429 31 H N 0.550 119.700 119.070 0.134 0.000 2.352 31 H HA -0.132 4.424 4.556 0.000 0.000 0.299 31 H C 2.230 177.630 175.328 0.119 0.000 1.097 31 H CA 1.766 57.874 56.048 0.101 0.000 1.311 31 H CB -0.242 29.562 29.762 0.070 0.000 1.377 31 H HN 0.275 nan 8.280 nan 0.000 0.504 32 L N -0.097 121.303 121.223 0.296 0.000 2.056 32 L HA -0.153 4.187 4.340 0.000 0.000 0.207 32 L C 2.647 179.707 176.870 0.317 0.000 1.078 32 L CA 0.451 55.412 54.840 0.203 0.000 0.749 32 L CB -0.392 41.763 42.059 0.160 0.000 0.901 32 L HN 0.133 nan 8.230 nan 0.000 0.433 33 L N 0.098 121.622 121.223 0.502 0.000 2.017 33 L HA -0.225 4.115 4.340 0.000 0.000 0.208 33 L C 2.349 179.368 176.870 0.249 0.000 1.073 33 L CA 1.571 56.686 54.840 0.458 0.000 0.745 33 L CB -0.557 41.740 42.059 0.397 0.000 0.894 33 L HN 0.137 nan 8.230 nan 0.000 0.432 34 L N -0.627 120.702 121.223 0.177 0.000 2.013 34 L HA -0.301 4.039 4.340 0.000 0.000 0.212 34 L C 2.533 179.467 176.870 0.107 0.000 1.073 34 L CA 2.140 57.050 54.840 0.116 0.000 0.753 34 L CB -0.316 41.805 42.059 0.104 0.000 0.890 34 L HN 0.554 nan 8.230 nan 0.000 0.432 35 E N -0.163 120.103 120.200 0.110 0.000 2.023 35 E HA -0.319 4.031 4.350 0.000 0.000 0.196 35 E C 1.785 178.421 176.600 0.060 0.000 1.003 35 E CA 1.817 58.254 56.400 0.063 0.000 0.809 35 E CB -0.106 29.609 29.700 0.025 0.000 0.755 35 E HN 0.436 nan 8.360 nan 0.000 0.449 36 D N -0.303 120.153 120.400 0.094 0.000 2.239 36 D HA -0.189 4.451 4.640 0.000 0.000 0.202 36 D C 1.875 178.234 176.300 0.099 0.000 0.993 36 D CA 0.976 55.044 54.000 0.113 0.000 0.874 36 D CB -0.041 40.909 40.800 0.250 0.000 0.922 36 D HN 0.158 nan 8.370 nan 0.000 0.464 37 Q N 0.093 119.951 119.800 0.097 0.000 1.961 37 Q HA 0.004 4.344 4.340 0.000 0.000 0.197 37 Q C 2.096 178.126 176.000 0.050 0.000 0.977 37 Q CA 1.313 57.160 55.803 0.073 0.000 0.830 37 Q CB -0.249 28.531 28.738 0.071 0.000 0.896 37 Q HN 0.366 nan 8.270 nan 0.000 0.437 38 R N 0.125 120.652 120.500 0.045 0.000 2.226 38 R HA -0.162 4.178 4.340 0.000 0.000 0.246 38 R C 2.013 178.328 176.300 0.024 0.000 1.161 38 R CA 1.566 57.685 56.100 0.031 0.000 0.997 38 R CB -0.845 29.473 30.300 0.030 0.000 0.870 38 R HN 0.284 nan 8.270 nan 0.000 0.465 39 I N 1.082 121.669 120.570 0.027 0.000 2.188 39 I HA -0.151 4.019 4.170 0.000 0.000 0.237 39 I C 2.409 178.539 176.117 0.022 0.000 1.073 39 I CA 1.036 62.347 61.300 0.019 0.000 1.359 39 I CB -0.280 37.728 38.000 0.014 0.000 1.083 39 I HN 0.072 nan 8.210 nan 0.000 0.412 40 R N 0.952 121.470 120.500 0.031 0.000 2.341 40 R HA -0.087 4.253 4.340 0.000 0.000 0.213 40 R C 2.022 178.334 176.300 0.020 0.000 1.082 40 R CA 0.906 57.023 56.100 0.028 0.000 1.017 40 R CB -0.387 29.935 30.300 0.037 0.000 0.860 40 R HN 0.497 nan 8.270 nan 0.000 0.473 41 G N 0.598 109.409 108.800 0.020 0.000 2.447 41 G HA2 -0.154 3.806 3.960 0.000 0.000 0.211 41 G HA3 -0.154 3.806 3.960 0.000 0.000 0.211 41 G C 1.099 176.005 174.900 0.009 0.000 1.184 41 G CA -0.214 44.893 45.100 0.012 0.000 0.813 41 G HN 0.165 nan 8.290 nan 0.000 0.540 42 L N 0.815 122.045 121.223 0.012 0.000 2.552 42 L HA 0.368 4.708 4.340 0.000 0.000 0.227 42 L C 2.064 178.943 176.870 0.015 0.000 1.146 42 L CA 0.823 55.670 54.840 0.011 0.000 0.858 42 L CB -0.187 41.878 42.059 0.010 0.000 0.969 42 L HN 0.156 nan 8.230 nan 0.000 0.451 43 L N -1.659 119.574 121.223 0.018 0.000 2.416 43 L HA 0.060 4.400 4.340 0.000 0.000 0.216 43 L C 2.194 179.082 176.870 0.031 0.000 1.098 43 L CA 0.113 54.967 54.840 0.024 0.000 0.840 43 L CB -0.225 41.847 42.059 0.023 0.000 0.981 43 L HN 0.175 nan 8.230 nan 0.000 0.462 44 E N 1.422 121.634 120.200 0.021 0.000 2.038 44 E HA -0.192 4.158 4.350 0.000 0.000 0.195 44 E C 1.868 178.487 176.600 0.032 0.000 1.000 44 E CA 1.620 58.028 56.400 0.014 0.000 0.803 44 E CB 0.155 29.845 29.700 -0.015 0.000 0.750 44 E HN 0.293 nan 8.360 nan 0.000 0.448 45 K N 0.475 120.888 120.400 0.022 0.000 1.993 45 K HA -0.075 4.245 4.320 0.000 0.000 0.222 45 K C 0.529 177.183 176.600 0.089 0.000 1.021 45 K CA 1.136 57.448 56.287 0.042 0.000 1.023 45 K CB -0.479 32.034 32.500 0.021 0.000 0.799 45 K HN 0.103 nan 8.250 nan 0.000 0.444 46 E N 1.593 121.827 120.200 0.058 0.000 2.026 46 E HA -0.069 4.281 4.350 0.000 0.000 0.249 46 E C -0.023 176.609 176.600 0.052 0.000 1.273 46 E CA 0.166 56.597 56.400 0.052 0.000 0.991 46 E CB -0.020 29.698 29.700 0.031 0.000 1.076 46 E HN 0.231 nan 8.360 nan 0.000 0.438 47 L N 2.184 123.449 121.223 0.070 0.000 1.217 47 L HA -0.132 4.208 4.340 0.000 0.000 0.503 47 L C 0.578 177.500 176.870 0.087 0.000 0.787 47 L CA 0.426 55.300 54.840 0.057 0.000 2.047 47 L CB -1.207 40.882 42.059 0.051 0.000 1.280 47 L HN 0.471 nan 8.230 nan 0.000 0.437 48 Y N 1.248 121.542 120.300 -0.010 0.000 2.224 48 Y HA -0.064 4.486 4.550 0.000 0.000 0.289 48 Y C 2.125 178.018 175.900 -0.012 0.000 1.146 48 Y CA 2.194 60.285 58.100 -0.015 0.000 1.182 48 Y CB -0.617 37.830 38.460 -0.021 0.000 0.983 48 Y HN 0.229 nan 8.280 nan 0.000 0.524 49 S N 0.276 115.803 115.700 -0.288 0.000 2.493 49 S HA -0.134 4.336 4.470 0.000 0.000 0.243 49 S C 2.011 176.480 174.600 -0.219 0.000 0.991 49 S CA 0.941 58.925 58.200 -0.360 0.000 0.957 49 S CB -0.579 62.511 63.200 -0.183 0.000 0.756 49 S HN 0.657 nan 8.310 nan 0.000 0.521 50 A N 0.250 122.998 122.820 -0.120 0.000 2.115 50 A HA 0.550 4.870 4.320 0.000 0.000 0.211 50 A C 1.386 178.945 177.584 -0.042 0.000 1.169 50 A CA 0.534 52.533 52.037 -0.062 0.000 0.787 50 A CB -0.307 18.681 19.000 -0.021 0.000 0.858 50 A HN 0.943 nan 8.150 nan 0.000 0.474 51 G N 0.739 109.521 108.800 -0.029 0.000 2.370 51 G HA2 -0.123 3.837 3.960 0.000 0.000 0.268 51 G HA3 -0.123 3.837 3.960 0.000 0.000 0.268 51 G C 0.055 174.984 174.900 0.048 0.000 1.122 51 G CA -0.120 44.993 45.100 0.022 0.000 0.963 51 G HN 1.433 nan 8.290 nan 0.000 0.500 52 L N -1.922 119.341 121.223 0.066 0.000 2.737 52 L HA 0.544 4.885 4.340 0.000 0.000 0.288 52 L C 1.297 178.193 176.870 0.042 0.000 1.185 52 L CA 0.226 55.100 54.840 0.057 0.000 1.127 52 L CB -0.031 42.061 42.059 0.055 0.000 1.432 52 L HN 0.526 nan 8.230 nan 0.000 0.449 53 A N 4.333 127.180 122.820 0.046 0.000 2.346 53 A HA 0.320 4.640 4.320 0.000 0.000 0.242 53 A C 0.741 178.324 177.584 -0.003 0.000 1.323 53 A CA -0.076 51.978 52.037 0.028 0.000 0.940 53 A CB -0.361 18.666 19.000 0.045 0.000 0.943 53 A HN 0.949 nan 8.150 nan 0.000 0.501 54 R N -3.290 117.189 120.500 -0.036 0.000 3.892 54 R HA 0.167 4.507 4.340 0.000 0.000 0.268 54 R C -1.878 174.346 176.300 -0.127 0.000 0.957 54 R CA -0.304 55.720 56.100 -0.127 0.000 0.927 54 R CB 0.318 30.440 30.300 -0.297 0.000 1.324 54 R HN 0.118 nan 8.270 nan 0.000 0.561 55 V N 1.584 121.426 119.914 -0.120 0.000 2.793 55 V HA 0.149 4.269 4.120 0.000 0.000 0.361 55 V C -0.425 175.644 176.094 -0.043 0.000 1.298 55 V CA -0.510 61.755 62.300 -0.057 0.000 1.343 55 V CB 0.604 32.422 31.823 -0.007 0.000 1.410 55 V HN 0.768 nan 8.190 nan 0.000 0.656 56 D N 1.681 122.013 120.400 -0.112 0.000 2.667 56 D HA 0.038 4.678 4.640 0.000 0.000 0.226 56 D C -0.345 175.984 176.300 0.048 0.000 1.137 56 D CA 1.389 55.375 54.000 -0.025 0.000 0.855 56 D CB 0.462 41.241 40.800 -0.034 0.000 1.194 56 D HN 0.406 nan 8.370 nan 0.000 0.492 57 I N 2.699 123.329 120.570 0.100 0.000 2.571 57 I HA 0.200 4.370 4.170 0.000 0.000 0.286 57 I C -0.359 175.833 176.117 0.126 0.000 1.134 57 I CA -0.608 60.745 61.300 0.089 0.000 1.052 57 I CB 1.746 39.792 38.000 0.077 0.000 1.237 57 I HN 0.377 nan 8.210 nan 0.000 0.435 58 E N 5.989 126.220 120.200 0.052 0.000 2.235 58 E HA 0.766 5.116 4.350 0.000 0.000 0.265 58 E C -0.904 175.653 176.600 -0.070 0.000 0.940 58 E CA -0.996 55.438 56.400 0.058 0.000 0.819 58 E CB 2.656 32.393 29.700 0.062 0.000 1.206 58 E HN 0.414 nan 8.360 nan 0.000 0.409 59 R N -0.257 120.215 120.500 -0.048 0.000 2.690 59 R HA 0.512 4.852 4.340 0.000 0.000 0.269 59 R C -0.722 175.578 176.300 0.000 0.000 1.037 59 R CA -0.288 55.743 56.100 -0.114 0.000 0.877 59 R CB 1.571 31.650 30.300 -0.368 0.000 1.255 59 R HN 0.594 nan 8.270 nan 0.000 0.467 60 A N 0.410 123.221 122.820 -0.014 0.000 1.977 60 A HA 0.709 5.029 4.320 0.000 0.000 0.197 60 A C -0.468 177.132 177.584 0.026 0.000 1.554 60 A CA 0.717 52.770 52.037 0.028 0.000 1.037 60 A CB 0.943 19.951 19.000 0.013 0.000 1.083 60 A HN 0.837 nan 8.150 nan 0.000 0.471 61 A N -0.361 122.452 122.820 -0.013 0.000 1.818 61 A HA 0.474 4.794 4.320 0.000 0.000 0.267 61 A C -0.341 177.223 177.584 -0.032 0.000 0.972 61 A CA 0.151 52.181 52.037 -0.012 0.000 0.890 61 A CB -0.750 18.259 19.000 0.015 0.000 0.973 61 A HN 0.652 nan 8.150 nan 0.000 0.332 62 D N -0.068 120.300 120.400 -0.054 0.000 3.028 62 D HA -0.186 4.454 4.640 0.000 0.000 0.207 62 D C 0.450 176.713 176.300 -0.062 0.000 1.100 62 D CA 2.123 56.090 54.000 -0.055 0.000 0.995 62 D CB -1.058 39.722 40.800 -0.033 0.000 1.108 62 D HN 1.022 nan 8.370 nan 0.000 0.421 63 N N -0.526 118.128 118.700 -0.076 0.000 3.002 63 N HA 0.726 5.467 4.740 0.000 0.000 0.331 63 N C -0.589 174.859 175.510 -0.104 0.000 1.384 63 N CA -0.563 52.444 53.050 -0.072 0.000 0.780 63 N CB 1.659 40.116 38.487 -0.051 0.000 1.492 63 N HN -0.010 nan 8.380 nan 0.000 0.608 64 V N -2.383 117.481 119.914 -0.083 0.000 3.204 64 V HA 0.700 4.820 4.120 0.000 0.000 0.298 64 V C -0.896 175.166 176.094 -0.055 0.000 1.328 64 V CA -0.695 61.549 62.300 -0.094 0.000 1.035 64 V CB 1.696 33.468 31.823 -0.084 0.000 1.095 64 V HN 1.061 nan 8.190 nan 0.000 0.442 65 A N 1.443 124.237 122.820 -0.044 0.000 2.843 65 A HA 0.544 4.864 4.320 0.000 0.000 0.248 65 A C -0.309 177.284 177.584 0.014 0.000 0.904 65 A CA -0.181 51.852 52.037 -0.007 0.000 1.091 65 A CB 0.385 19.389 19.000 0.006 0.000 1.208 65 A HN 0.805 nan 8.150 nan 0.000 0.476 66 V N 2.244 122.161 119.914 0.005 0.000 2.450 66 V HA 0.021 4.141 4.120 0.000 0.000 0.264 66 V C 0.422 176.543 176.094 0.046 0.000 0.996 66 V CA 1.213 63.526 62.300 0.021 0.000 1.138 66 V CB -0.495 31.333 31.823 0.010 0.000 1.051 66 V HN 0.533 nan 8.190 nan 0.000 0.470 67 T N 4.878 119.479 114.554 0.078 0.000 3.145 67 T HA 0.229 4.579 4.350 0.000 0.000 0.362 67 T C 0.171 174.993 174.700 0.204 0.000 1.340 67 T CA -0.337 61.846 62.100 0.138 0.000 1.069 67 T CB 0.681 69.664 68.868 0.192 0.000 1.129 67 T HN 0.293 nan 8.240 nan 0.000 0.585 68 V N 5.556 125.551 119.914 0.134 0.000 2.382 68 V HA 0.004 4.124 4.120 0.000 0.000 0.250 68 V C 1.011 177.225 176.094 0.200 0.000 1.069 68 V CA -0.138 62.236 62.300 0.122 0.000 1.130 68 V CB -1.347 30.518 31.823 0.070 0.000 1.165 68 V HN 0.825 nan 8.190 nan 0.000 0.483 69 H N 2.724 121.805 119.070 0.019 0.000 2.790 69 H HA 0.512 5.068 4.556 0.000 0.000 0.358 69 H C -0.118 175.218 175.328 0.012 0.000 1.103 69 H CA -0.450 55.607 56.048 0.016 0.000 1.426 69 H CB 1.321 31.094 29.762 0.018 0.000 1.424 69 H HN 0.426 nan 8.280 nan 0.000 0.599 70 V N -0.122 119.863 119.914 0.118 0.000 3.258 70 V HA 0.378 4.498 4.120 0.000 0.000 0.298 70 V C -0.507 175.606 176.094 0.032 0.000 1.489 70 V CA -0.452 61.886 62.300 0.062 0.000 1.062 70 V CB 1.902 33.748 31.823 0.038 0.000 1.116 70 V HN 0.838 nan 8.190 nan 0.000 0.464 71 A N 1.026 123.857 122.820 0.018 0.000 2.605 71 A HA 0.621 4.941 4.320 0.000 0.000 0.292 71 A C 0.092 177.674 177.584 -0.003 0.000 1.055 71 A CA 0.119 52.159 52.037 0.006 0.000 0.969 71 A CB 0.143 19.148 19.000 0.008 0.000 1.236 71 A HN 0.645 nan 8.150 nan 0.000 0.534 72 K N 0.939 121.336 120.400 -0.005 0.000 2.889 72 K HA 0.166 4.486 4.320 0.000 0.000 0.252 72 K C -2.487 174.106 176.600 -0.011 0.000 1.308 72 K CA -0.736 55.543 56.287 -0.013 0.000 0.952 72 K CB 1.354 33.841 32.500 -0.022 0.000 1.341 72 K HN 0.089 nan 8.250 nan 0.000 0.548 73 P HA -0.178 nan 4.420 nan 0.000 0.214 73 P C 1.357 178.651 177.300 -0.009 0.000 1.163 73 P CA 1.774 64.871 63.100 -0.006 0.000 0.883 73 P CB 0.161 31.857 31.700 -0.007 0.000 0.788 74 G N 1.075 109.868 108.800 -0.012 0.000 3.903 74 G HA2 -0.405 3.555 3.960 0.000 0.000 0.260 74 G HA3 -0.405 3.555 3.960 0.000 0.000 0.260 74 G C 1.551 176.443 174.900 -0.013 0.000 0.882 74 G CA 2.484 47.576 45.100 -0.013 0.000 0.749 74 G HN 0.237 nan 8.290 nan 0.000 1.415 75 V N 1.822 121.726 119.914 -0.018 0.000 3.099 75 V HA -0.178 3.942 4.120 0.000 0.000 0.269 75 V C 2.916 179.003 176.094 -0.010 0.000 1.150 75 V CA 1.978 64.267 62.300 -0.017 0.000 1.165 75 V CB -0.903 30.904 31.823 -0.027 0.000 0.756 75 V HN 0.803 nan 8.190 nan 0.000 0.527 76 V N -2.497 117.413 119.914 -0.007 0.000 2.788 76 V HA 0.011 4.131 4.120 0.000 0.000 0.251 76 V C 1.790 177.885 176.094 0.001 0.000 1.068 76 V CA 1.503 63.803 62.300 0.001 0.000 1.090 76 V CB -0.300 31.526 31.823 0.006 0.000 0.710 76 V HN 0.445 nan 8.190 nan 0.000 0.467 77 I N 0.380 120.948 120.570 -0.002 0.000 2.899 77 I HA 0.650 4.820 4.170 0.000 0.000 0.257 77 I C 1.463 177.578 176.117 -0.004 0.000 1.115 77 I CA 0.951 62.250 61.300 -0.002 0.000 1.451 77 I CB 0.087 38.085 38.000 -0.003 0.000 1.251 77 I HN 0.580 nan 8.210 nan 0.000 0.456 78 G N 2.019 110.816 108.800 -0.005 0.000 2.337 78 G HA2 -0.137 3.823 3.960 0.000 0.000 0.197 78 G HA3 -0.137 3.823 3.960 0.000 0.000 0.197 78 G C -0.137 174.759 174.900 -0.006 0.000 1.238 78 G CA -0.217 44.879 45.100 -0.006 0.000 1.119 78 G HN 0.386 nan 8.290 nan 0.000 0.514 79 R N 0.544 121.040 120.500 -0.006 0.000 2.893 79 R HA 0.604 4.944 4.340 0.000 0.000 0.317 79 R C 1.111 177.408 176.300 -0.005 0.000 1.239 79 R CA 0.742 56.838 56.100 -0.006 0.000 1.128 79 R CB 0.270 30.566 30.300 -0.006 0.000 1.377 79 R HN 2.054 nan 8.270 nan 0.000 0.583 80 G N -0.388 108.409 108.800 -0.005 0.000 4.455 80 G HA2 0.034 3.995 3.960 0.000 0.000 0.182 80 G HA3 0.034 3.995 3.960 0.000 0.000 0.182 80 G C 0.490 175.388 174.900 -0.004 0.000 1.631 80 G CA -0.140 44.957 45.100 -0.005 0.000 0.878 80 G HN 0.528 nan 8.290 nan 0.000 0.295 81 G N 0.221 109.019 108.800 -0.004 0.000 4.706 81 G HA2 0.361 4.321 3.960 0.000 0.000 0.223 81 G HA3 0.361 4.321 3.960 0.000 0.000 0.223 81 G C 0.421 175.320 174.900 -0.003 0.000 0.812 81 G CA 0.991 46.090 45.100 -0.003 0.000 1.222 81 G HN 0.501 nan 8.290 nan 0.000 0.732 82 E N 0.415 120.613 120.200 -0.003 0.000 2.075 82 E HA 0.167 4.517 4.350 0.000 0.000 0.190 82 E C 2.160 178.760 176.600 -0.002 0.000 0.969 82 E CA 0.717 57.116 56.400 -0.002 0.000 0.815 82 E CB -0.026 29.672 29.700 -0.003 0.000 0.776 82 E HN 0.265 nan 8.360 nan 0.000 0.457 83 R N 1.517 122.016 120.500 -0.002 0.000 2.109 83 R HA -0.052 4.288 4.340 0.000 0.000 0.227 83 R C 2.234 178.535 176.300 0.001 0.000 1.132 83 R CA 1.674 57.774 56.100 -0.000 0.000 0.907 83 R CB -1.079 29.220 30.300 -0.001 0.000 0.825 83 R HN 0.314 nan 8.270 nan 0.000 0.432 84 I N 0.204 120.775 120.570 0.001 0.000 2.367 84 I HA -0.365 3.805 4.170 0.000 0.000 0.256 84 I C 2.074 178.192 176.117 0.001 0.000 1.132 84 I CA 1.573 62.874 61.300 0.002 0.000 1.397 84 I CB -0.103 37.898 38.000 0.002 0.000 1.074 84 I HN 0.223 nan 8.210 nan 0.000 0.435 85 R N 0.648 121.148 120.500 -0.000 0.000 2.056 85 R HA -0.112 4.228 4.340 0.000 0.000 0.227 85 R C 2.220 178.519 176.300 -0.001 0.000 1.149 85 R CA 2.304 58.404 56.100 -0.001 0.000 0.937 85 R CB -0.930 29.369 30.300 -0.002 0.000 0.835 85 R HN 0.441 nan 8.270 nan 0.000 0.430 86 V N -0.566 119.348 119.914 -0.000 0.000 2.867 86 V HA -0.111 4.009 4.120 0.000 0.000 0.260 86 V C 1.872 177.966 176.094 0.001 0.000 1.099 86 V CA 1.621 63.921 62.300 0.000 0.000 1.122 86 V CB -0.687 31.136 31.823 0.000 0.000 0.708 86 V HN 0.224 nan 8.190 nan 0.000 0.490 87 L N -0.543 120.681 121.223 0.002 0.000 2.209 87 L HA 0.128 4.468 4.340 0.000 0.000 0.207 87 L C 2.851 179.723 176.870 0.002 0.000 1.094 87 L CA 0.976 55.819 54.840 0.004 0.000 0.790 87 L CB -0.385 41.678 42.059 0.007 0.000 0.932 87 L HN 0.186 nan 8.230 nan 0.000 0.447 88 R N -0.321 120.179 120.500 0.001 0.000 2.307 88 R HA -0.100 4.240 4.340 0.000 0.000 0.199 88 R C 1.709 178.007 176.300 -0.004 0.000 1.000 88 R CA 0.359 56.458 56.100 -0.002 0.000 1.023 88 R CB 0.115 30.413 30.300 -0.003 0.000 0.908 88 R HN 0.242 nan 8.270 nan 0.000 0.473 89 E N 0.882 121.080 120.200 -0.003 0.000 2.057 89 E HA -0.075 4.275 4.350 0.000 0.000 0.190 89 E C 1.592 178.190 176.600 -0.003 0.000 0.969 89 E CA 0.779 57.176 56.400 -0.004 0.000 0.812 89 E CB 0.276 29.975 29.700 -0.002 0.000 0.777 89 E HN 0.066 nan 8.360 nan 0.000 0.455 90 E N 0.664 120.863 120.200 -0.001 0.000 2.058 90 E HA -0.202 4.148 4.350 0.000 0.000 0.194 90 E C 2.272 178.871 176.600 -0.002 0.000 0.997 90 E CA 0.956 57.356 56.400 -0.000 0.000 0.801 90 E CB -0.353 29.349 29.700 0.003 0.000 0.746 90 E HN 0.334 nan 8.360 nan 0.000 0.450 91 L N 0.461 121.682 121.223 -0.003 0.000 1.971 91 L HA -0.207 4.133 4.340 0.000 0.000 0.215 91 L C 2.315 179.179 176.870 -0.010 0.000 1.072 91 L CA 1.602 56.438 54.840 -0.006 0.000 0.758 91 L CB -0.567 41.487 42.059 -0.008 0.000 0.889 91 L HN 0.060 nan 8.230 nan 0.000 0.433 92 A N -0.918 121.895 122.820 -0.012 0.000 2.261 92 A HA -0.091 4.229 4.320 0.000 0.000 0.208 92 A C 1.904 179.481 177.584 -0.011 0.000 1.223 92 A CA 0.542 52.571 52.037 -0.014 0.000 0.833 92 A CB -0.339 18.651 19.000 -0.016 0.000 0.830 92 A HN 0.174 nan 8.150 nan 0.000 0.483 93 K N -0.281 120.115 120.400 -0.008 0.000 2.487 93 K HA 0.104 4.424 4.320 0.000 0.000 0.192 93 K C 0.601 177.198 176.600 -0.005 0.000 1.027 93 K CA 0.766 57.050 56.287 -0.006 0.000 1.054 93 K CB -0.087 32.411 32.500 -0.003 0.000 0.824 93 K HN 0.495 nan 8.250 nan 0.000 0.510 94 L N -4.895 116.324 121.223 -0.007 0.000 3.888 94 L HA 0.405 4.745 4.340 0.000 0.000 0.369 94 L C -0.706 176.158 176.870 -0.010 0.000 1.200 94 L CA -0.433 54.404 54.840 -0.006 0.000 1.268 94 L CB 0.348 42.406 42.059 -0.001 0.000 1.573 94 L HN -0.244 nan 8.230 nan 0.000 0.632 95 T N 0.847 115.392 114.554 -0.015 0.000 3.008 95 T HA 0.555 4.905 4.350 0.000 0.000 0.328 95 T C 0.900 175.585 174.700 -0.026 0.000 1.020 95 T CA -0.136 61.950 62.100 -0.023 0.000 1.043 95 T CB 1.558 70.409 68.868 -0.028 0.000 1.010 95 T HN 0.251 nan 8.240 nan 0.000 0.466 96 G N 2.867 111.651 108.800 -0.027 0.000 3.229 96 G HA2 0.046 4.006 3.960 0.000 0.000 0.214 96 G HA3 0.046 4.006 3.960 0.000 0.000 0.214 96 G C 0.350 175.232 174.900 -0.030 0.000 1.256 96 G CA 0.207 45.292 45.100 -0.026 0.000 1.042 96 G HN 0.438 nan 8.290 nan 0.000 0.497 97 K N 0.023 120.401 120.400 -0.036 0.000 2.166 97 K HA 0.194 4.514 4.320 0.000 0.000 0.245 97 K C -0.265 176.313 176.600 -0.037 0.000 0.967 97 K CA -0.965 55.297 56.287 -0.042 0.000 0.863 97 K CB 0.936 33.400 32.500 -0.060 0.000 1.107 97 K HN -0.125 nan 8.250 nan 0.000 0.436 98 N N 2.479 121.157 118.700 -0.036 0.000 2.410 98 N HA -0.014 4.726 4.740 0.000 0.000 0.281 98 N C -0.595 174.896 175.510 -0.033 0.000 1.241 98 N CA 0.052 53.084 53.050 -0.029 0.000 0.998 98 N CB 0.108 38.579 38.487 -0.027 0.000 1.376 98 N HN 0.334 nan 8.380 nan 0.000 0.490 99 V N 1.446 121.343 119.914 -0.029 0.000 2.377 99 V HA 0.384 4.504 4.120 0.000 0.000 0.254 99 V C 0.659 176.741 176.094 -0.020 0.000 1.060 99 V CA -1.184 61.099 62.300 -0.028 0.000 1.068 99 V CB -0.355 31.454 31.823 -0.022 0.000 1.113 99 V HN 0.463 nan 8.190 nan 0.000 0.484 100 A N 6.802 129.609 122.820 -0.021 0.000 2.252 100 A HA 0.765 5.085 4.320 0.000 0.000 0.309 100 A C -0.478 177.102 177.584 -0.006 0.000 1.285 100 A CA -0.581 51.448 52.037 -0.013 0.000 0.900 100 A CB 0.840 19.831 19.000 -0.014 0.000 1.157 100 A HN 1.139 nan 8.150 nan 0.000 0.536 101 L N 3.344 124.567 121.223 -0.000 0.000 2.330 101 L HA 0.624 4.964 4.340 0.000 0.000 0.271 101 L C -0.579 176.299 176.870 0.013 0.000 1.013 101 L CA -0.766 54.079 54.840 0.009 0.000 0.816 101 L CB 1.707 43.771 42.059 0.008 0.000 1.287 101 L HN 0.805 nan 8.230 nan 0.000 0.435 102 N N 1.752 120.466 118.700 0.024 0.000 3.455 102 N HA 0.727 5.467 4.740 0.000 0.000 0.358 102 N C -1.613 173.915 175.510 0.029 0.000 1.580 102 N CA -0.346 52.718 53.050 0.023 0.000 0.692 102 N CB 1.881 40.385 38.487 0.028 0.000 1.978 102 N HN 0.380 nan 8.380 nan 0.000 0.651 103 V N 0.184 120.111 119.914 0.022 0.000 3.177 103 V HA 0.336 4.456 4.120 0.000 0.000 0.287 103 V C -1.469 174.614 176.094 -0.019 0.000 1.465 103 V CA -0.691 61.620 62.300 0.019 0.000 1.020 103 V CB 2.616 34.444 31.823 0.008 0.000 1.152 103 V HN 0.463 nan 8.190 nan 0.000 0.448 104 Q N 1.649 121.428 119.800 -0.035 0.000 2.377 104 Q HA 0.531 4.871 4.340 0.000 0.000 0.279 104 Q C -1.363 174.596 176.000 -0.068 0.000 1.049 104 Q CA -0.503 55.231 55.803 -0.114 0.000 0.825 104 Q CB 2.987 31.519 28.738 -0.342 0.000 1.401 104 Q HN 0.904 nan 8.270 nan 0.000 0.404 105 E N 0.867 121.025 120.200 -0.069 0.000 2.227 105 E HA 0.592 4.942 4.350 0.000 0.000 0.268 105 E C -1.166 175.411 176.600 -0.038 0.000 0.907 105 E CA -0.696 55.681 56.400 -0.037 0.000 0.786 105 E CB 1.754 31.437 29.700 -0.028 0.000 1.191 105 E HN 0.290 nan 8.360 nan 0.000 0.411 106 V N 4.261 124.166 119.914 -0.016 0.000 2.370 106 V HA 0.076 4.196 4.120 0.000 0.000 0.283 106 V C 0.139 176.228 176.094 -0.008 0.000 1.023 106 V CA -0.649 61.646 62.300 -0.008 0.000 0.857 106 V CB 1.250 33.080 31.823 0.012 0.000 0.985 106 V HN 0.731 nan 8.190 nan 0.000 0.443 107 Q N 2.423 122.217 119.800 -0.010 0.000 2.557 107 Q HA 0.082 4.422 4.340 0.000 0.000 0.217 107 Q C 0.511 176.508 176.000 -0.005 0.000 0.978 107 Q CA 0.577 56.375 55.803 -0.009 0.000 0.950 107 Q CB -0.293 28.438 28.738 -0.011 0.000 0.991 107 Q HN 0.652 nan 8.270 nan 0.000 0.533 108 N N -0.658 118.042 118.700 -0.001 0.000 3.507 108 N HA 0.035 4.775 4.740 0.000 0.000 0.212 108 N C -2.577 172.937 175.510 0.007 0.000 1.340 108 N CA -0.675 52.377 53.050 0.002 0.000 0.844 108 N CB 1.251 39.739 38.487 0.002 0.000 1.647 108 N HN -0.160 nan 8.380 nan 0.000 0.694 109 P HA -0.038 nan 4.420 nan 0.000 0.223 109 P C 0.563 177.872 177.300 0.015 0.000 1.151 109 P CA 0.798 63.905 63.100 0.012 0.000 0.787 109 P CB 0.560 32.265 31.700 0.007 0.000 0.788 110 N N 0.150 118.858 118.700 0.013 0.000 2.396 110 N HA -0.013 4.728 4.740 0.000 0.000 0.180 110 N C 1.531 177.054 175.510 0.022 0.000 1.028 110 N CA 0.708 53.768 53.050 0.016 0.000 0.893 110 N CB -0.350 38.145 38.487 0.013 0.000 0.967 110 N HN 0.306 nan 8.380 nan 0.000 0.440 111 L N 0.055 121.290 121.223 0.020 0.000 2.653 111 L HA 0.158 4.498 4.340 0.000 0.000 0.232 111 L C 0.464 177.351 176.870 0.029 0.000 1.169 111 L CA -0.062 54.792 54.840 0.024 0.000 0.951 111 L CB 0.182 42.250 42.059 0.015 0.000 1.181 111 L HN -0.110 nan 8.230 nan 0.000 0.460 112 S N -0.469 115.248 115.700 0.028 0.000 2.667 112 S HA 0.517 4.987 4.470 0.000 0.000 0.304 112 S C 1.005 175.616 174.600 0.019 0.000 1.135 112 S CA -0.178 58.039 58.200 0.029 0.000 1.125 112 S CB 1.431 64.649 63.200 0.031 0.000 0.996 112 S HN 0.280 nan 8.310 nan 0.000 0.474 113 A N 7.249 130.079 122.820 0.016 0.000 1.869 113 A HA 0.012 4.332 4.320 0.000 0.000 0.218 113 A C -0.691 176.866 177.584 -0.044 0.000 1.203 113 A CA 1.817 53.850 52.037 -0.007 0.000 0.638 113 A CB -1.954 17.033 19.000 -0.021 0.000 0.831 113 A HN 0.667 nan 8.150 nan 0.000 0.450 114 P HA -0.149 nan 4.420 nan 0.000 0.221 114 P C 1.062 178.340 177.300 -0.037 0.000 1.141 114 P CA 1.056 64.110 63.100 -0.076 0.000 0.794 114 P CB -0.051 31.614 31.700 -0.058 0.000 0.764 115 L N -2.444 118.773 121.223 -0.010 0.000 2.356 115 L HA -0.013 4.327 4.340 0.000 0.000 0.193 115 L C 2.255 179.133 176.870 0.013 0.000 1.087 115 L CA 0.424 55.270 54.840 0.010 0.000 0.817 115 L CB -1.175 40.894 42.059 0.017 0.000 1.035 115 L HN -0.276 nan 8.230 nan 0.000 0.482 116 V N 1.096 121.019 119.914 0.014 0.000 2.363 116 V HA -0.386 3.734 4.120 0.000 0.000 0.254 116 V C 2.768 178.877 176.094 0.026 0.000 1.074 116 V CA 2.121 64.435 62.300 0.023 0.000 1.069 116 V CB -1.336 30.505 31.823 0.031 0.000 0.659 116 V HN 0.511 nan 8.190 nan 0.000 0.455 117 A N -0.857 121.970 122.820 0.011 0.000 1.855 117 A HA -0.270 4.050 4.320 0.000 0.000 0.215 117 A C 2.219 179.806 177.584 0.004 0.000 1.191 117 A CA 1.927 53.968 52.037 0.008 0.000 0.613 117 A CB -0.543 18.436 19.000 -0.035 0.000 0.829 117 A HN 0.587 nan 8.150 nan 0.000 0.442 118 Q N -1.090 118.709 119.800 -0.002 0.000 2.170 118 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 118 Q C 2.348 178.380 176.000 0.053 0.000 0.976 118 Q CA 1.349 57.165 55.803 0.022 0.000 0.858 118 Q CB -0.186 28.590 28.738 0.064 0.000 0.907 118 Q HN 0.651 nan 8.270 nan 0.000 0.433 119 R N 0.242 120.770 120.500 0.047 0.000 2.091 119 R HA -0.171 4.169 4.340 0.000 0.000 0.238 119 R C 2.005 178.345 176.300 0.067 0.000 1.136 119 R CA 1.559 57.690 56.100 0.053 0.000 0.959 119 R CB -0.111 30.212 30.300 0.039 0.000 0.856 119 R HN 0.124 nan 8.270 nan 0.000 0.437 120 V N 0.821 120.772 119.914 0.061 0.000 2.283 120 V HA -0.148 3.972 4.120 0.000 0.000 0.243 120 V C 2.480 178.620 176.094 0.076 0.000 1.039 120 V CA 1.759 64.104 62.300 0.074 0.000 1.016 120 V CB -0.875 30.989 31.823 0.069 0.000 0.650 120 V HN 0.527 nan 8.190 nan 0.000 0.449 121 A N -0.805 122.046 122.820 0.050 0.000 2.093 121 A HA -0.292 4.029 4.320 0.000 0.000 0.222 121 A C 2.190 179.794 177.584 0.035 0.000 1.162 121 A CA 2.180 54.235 52.037 0.029 0.000 0.655 121 A CB -0.446 18.537 19.000 -0.027 0.000 0.805 121 A HN 0.666 nan 8.150 nan 0.000 0.461 122 E N -1.010 119.226 120.200 0.060 0.000 2.102 122 E HA -0.106 4.244 4.350 0.000 0.000 0.190 122 E C 2.173 178.818 176.600 0.075 0.000 0.971 122 E CA 0.606 57.047 56.400 0.069 0.000 0.821 122 E CB -0.113 29.645 29.700 0.097 0.000 0.777 122 E HN 0.742 nan 8.360 nan 0.000 0.460 123 Q N 0.336 120.214 119.800 0.129 0.000 2.297 123 Q HA -0.160 4.180 4.340 0.000 0.000 0.208 123 Q C 2.073 178.168 176.000 0.158 0.000 0.981 123 Q CA 0.913 56.859 55.803 0.239 0.000 0.876 123 Q CB -0.019 28.896 28.738 0.295 0.000 0.921 123 Q HN 0.358 nan 8.270 nan 0.000 0.446 124 I N 0.524 121.153 120.570 0.098 0.000 2.333 124 I HA -0.216 3.954 4.170 0.000 0.000 0.246 124 I C 1.814 177.932 176.117 0.002 0.000 1.106 124 I CA 1.038 62.382 61.300 0.072 0.000 1.411 124 I CB -0.073 37.974 38.000 0.079 0.000 1.082 124 I HN 0.178 nan 8.210 nan 0.000 0.420 125 E N 0.599 120.786 120.200 -0.022 0.000 2.265 125 E HA -0.172 4.178 4.350 0.000 0.000 0.196 125 E C 1.703 178.230 176.600 -0.122 0.000 0.996 125 E CA 0.660 57.018 56.400 -0.070 0.000 0.832 125 E CB -0.031 29.639 29.700 -0.050 0.000 0.756 125 E HN 0.413 nan 8.360 nan 0.000 0.491 126 R N 0.428 120.827 120.500 -0.168 0.000 2.356 126 R HA 0.150 4.491 4.340 0.000 0.000 0.234 126 R C -0.200 175.789 176.300 -0.518 0.000 0.929 126 R CA -0.128 55.761 56.100 -0.351 0.000 1.084 126 R CB 0.234 30.264 30.300 -0.451 0.000 1.105 126 R HN -0.084 nan 8.270 nan 0.000 0.515 127 R N -0.471 119.867 120.500 -0.271 0.000 3.423 127 R HA -0.169 4.171 4.340 0.000 0.000 0.271 127 R C -1.057 175.172 176.300 -0.119 0.000 1.093 127 R CA 0.491 56.495 56.100 -0.159 0.000 0.730 127 R CB -2.025 28.194 30.300 -0.134 0.000 1.190 127 R HN 0.040 nan 8.270 nan 0.000 0.437 128 F N -0.204 119.771 119.950 0.041 0.000 2.411 128 F HA 0.609 5.136 4.527 0.000 0.000 0.324 128 F C 1.311 177.136 175.800 0.042 0.000 1.086 128 F CA -1.579 56.443 58.000 0.037 0.000 1.028 128 F CB 0.601 39.619 39.000 0.030 0.000 1.284 128 F HN 0.113 nan 8.300 nan 0.000 0.501 129 A N 1.478 124.465 122.820 0.278 0.000 2.618 129 A HA 0.281 4.601 4.320 0.000 0.000 0.293 129 A C 1.102 178.760 177.584 0.124 0.000 1.413 129 A CA -0.133 51.992 52.037 0.147 0.000 1.074 129 A CB -1.069 17.985 19.000 0.090 0.000 1.087 129 A HN 0.670 nan 8.150 nan 0.000 0.553 130 V N 2.964 122.953 119.914 0.125 0.000 2.439 130 V HA -0.310 3.810 4.120 0.000 0.000 0.253 130 V C 2.647 178.791 176.094 0.083 0.000 1.074 130 V CA 2.615 64.980 62.300 0.108 0.000 1.076 130 V CB -0.910 30.976 31.823 0.105 0.000 0.664 130 V HN 0.942 nan 8.190 nan 0.000 0.461 131 R N 0.173 120.716 120.500 0.072 0.000 2.057 131 R HA -0.077 4.263 4.340 0.000 0.000 0.229 131 R C 2.513 178.839 176.300 0.045 0.000 1.136 131 R CA 1.593 57.729 56.100 0.059 0.000 0.952 131 R CB -0.493 29.840 30.300 0.054 0.000 0.848 131 R HN 0.431 nan 8.270 nan 0.000 0.430 132 R N -0.154 120.369 120.500 0.038 0.000 2.080 132 R HA -0.136 4.204 4.340 0.000 0.000 0.236 132 R C 2.016 178.321 176.300 0.009 0.000 1.137 132 R CA 1.784 57.893 56.100 0.015 0.000 0.943 132 R CB -0.524 29.777 30.300 0.002 0.000 0.846 132 R HN 0.323 nan 8.270 nan 0.000 0.431 133 A N 0.807 123.642 122.820 0.026 0.000 1.986 133 A HA -0.177 4.143 4.320 0.000 0.000 0.220 133 A C 2.100 179.703 177.584 0.031 0.000 1.171 133 A CA 1.705 53.760 52.037 0.030 0.000 0.640 133 A CB -0.451 18.598 19.000 0.082 0.000 0.811 133 A HN 0.432 nan 8.150 nan 0.000 0.451 134 I N -1.967 118.625 120.570 0.037 0.000 2.585 134 I HA -0.034 4.136 4.170 0.000 0.000 0.254 134 I C 2.105 178.227 176.117 0.008 0.000 1.129 134 I CA 1.064 62.382 61.300 0.029 0.000 1.455 134 I CB -0.037 37.985 38.000 0.038 0.000 1.111 134 I HN 0.086 nan 8.210 nan 0.000 0.433 135 K N 0.935 121.340 120.400 0.009 0.000 2.525 135 K HA -0.075 4.245 4.320 0.000 0.000 0.192 135 K C 1.837 178.435 176.600 -0.005 0.000 1.029 135 K CA 0.936 57.223 56.287 0.000 0.000 1.029 135 K CB -0.027 32.478 32.500 0.009 0.000 0.814 135 K HN 0.290 nan 8.250 nan 0.000 0.503 136 Q N -1.868 117.929 119.800 -0.004 0.000 2.423 136 Q HA 0.231 4.571 4.340 0.000 0.000 0.231 136 Q C 1.608 177.604 176.000 -0.006 0.000 0.894 136 Q CA 0.524 56.320 55.803 -0.012 0.000 0.938 136 Q CB 0.263 28.986 28.738 -0.026 0.000 1.079 136 Q HN 0.314 nan 8.270 nan 0.000 0.552 137 A N -0.103 122.719 122.820 0.002 0.000 1.897 137 A HA -0.062 4.258 4.320 0.000 0.000 0.215 137 A C 1.925 179.514 177.584 0.009 0.000 1.181 137 A CA 1.061 53.104 52.037 0.010 0.000 0.620 137 A CB -0.378 18.636 19.000 0.023 0.000 0.821 137 A HN 0.227 nan 8.150 nan 0.000 0.443 138 V N 0.103 120.017 119.914 0.001 0.000 3.217 138 V HA -0.109 4.011 4.120 0.000 0.000 0.264 138 V C 2.259 178.350 176.094 -0.004 0.000 1.135 138 V CA 1.830 64.127 62.300 -0.005 0.000 1.142 138 V CB -0.266 31.536 31.823 -0.035 0.000 0.754 138 V HN 0.672 nan 8.190 nan 0.000 0.484 139 Q N 0.037 119.834 119.800 -0.004 0.000 2.360 139 Q HA 0.059 4.399 4.340 0.000 0.000 0.202 139 Q C 1.957 177.957 176.000 -0.000 0.000 0.915 139 Q CA 0.918 56.719 55.803 -0.003 0.000 0.943 139 Q CB -0.047 28.687 28.738 -0.006 0.000 1.064 139 Q HN 0.543 nan 8.270 nan 0.000 0.511 140 R N -1.564 118.937 120.500 0.003 0.000 2.102 140 R HA 0.103 4.443 4.340 0.000 0.000 0.208 140 R C 1.692 177.998 176.300 0.010 0.000 1.131 140 R CA 0.951 57.053 56.100 0.004 0.000 1.054 140 R CB 0.075 30.378 30.300 0.004 0.000 0.954 140 R HN 0.186 nan 8.270 nan 0.000 0.465 141 V N 1.839 121.763 119.914 0.016 0.000 2.380 141 V HA -0.320 3.800 4.120 0.000 0.000 0.251 141 V C 2.462 178.571 176.094 0.024 0.000 1.063 141 V CA 1.600 63.914 62.300 0.024 0.000 1.055 141 V CB -0.358 31.487 31.823 0.037 0.000 0.657 141 V HN 0.362 nan 8.190 nan 0.000 0.455 142 M N -0.644 118.969 119.600 0.022 0.000 2.160 142 M HA -0.078 4.403 4.480 0.000 0.000 0.264 142 M C 2.118 178.428 176.300 0.016 0.000 1.073 142 M CA 1.364 56.678 55.300 0.023 0.000 1.142 142 M CB -1.089 31.524 32.600 0.021 0.000 1.358 142 M HN 0.405 nan 8.290 nan 0.000 0.422 143 E N 1.046 121.253 120.200 0.011 0.000 2.516 143 E HA -0.064 4.286 4.350 0.000 0.000 0.199 143 E C -0.117 176.487 176.600 0.006 0.000 1.069 143 E CA 0.312 56.716 56.400 0.007 0.000 0.876 143 E CB 0.182 29.884 29.700 0.004 0.000 0.843 143 E HN 0.371 nan 8.360 nan 0.000 0.530 144 S N -0.757 114.948 115.700 0.007 0.000 2.327 144 S HA 0.437 4.907 4.470 0.000 0.000 0.203 144 S C 0.088 174.691 174.600 0.005 0.000 1.326 144 S CA -0.288 57.915 58.200 0.005 0.000 1.248 144 S CB 0.747 63.949 63.200 0.004 0.000 1.199 144 S HN 0.249 nan 8.310 nan 0.000 0.422 145 G N 0.469 109.272 108.800 0.004 0.000 2.515 145 G HA2 0.383 4.343 3.960 0.000 0.000 0.208 145 G HA3 0.383 4.343 3.960 0.000 0.000 0.208 145 G C 0.019 174.919 174.900 0.001 0.000 0.737 145 G CA -0.133 44.968 45.100 0.001 0.000 0.987 145 G HN 1.900 nan 8.290 nan 0.000 0.307 146 A N 2.155 124.978 122.820 0.005 0.000 2.483 146 A HA 0.888 5.208 4.320 0.000 0.000 0.294 146 A C 0.374 177.975 177.584 0.029 0.000 1.077 146 A CA 0.202 52.245 52.037 0.009 0.000 0.633 146 A CB 0.587 19.606 19.000 0.033 0.000 1.318 146 A HN 0.803 nan 8.150 nan 0.000 0.455 147 K N -0.768 119.671 120.400 0.066 0.000 2.562 147 K HA 0.379 4.699 4.320 0.000 0.000 0.218 147 K C 0.276 177.090 176.600 0.355 0.000 1.374 147 K CA 0.704 57.096 56.287 0.174 0.000 0.996 147 K CB 1.951 34.515 32.500 0.107 0.000 1.127 147 K HN 1.260 nan 8.250 nan 0.000 0.603 148 G N 0.906 109.903 108.800 0.328 0.000 2.750 148 G HA2 0.613 4.573 3.960 0.000 0.000 0.298 148 G HA3 0.613 4.573 3.960 0.000 0.000 0.298 148 G C -1.889 173.121 174.900 0.182 0.000 1.412 148 G CA -0.384 44.874 45.100 0.263 0.000 1.078 148 G HN 0.080 nan 8.290 nan 0.000 0.573 149 A N 1.722 124.590 122.820 0.080 0.000 2.488 149 A HA 0.922 5.242 4.320 0.000 0.000 0.298 149 A C -0.824 176.747 177.584 -0.022 0.000 1.044 149 A CA -0.780 51.295 52.037 0.062 0.000 0.693 149 A CB 2.226 21.255 19.000 0.048 0.000 1.272 149 A HN 0.953 nan 8.150 nan 0.000 0.402 150 K N 1.745 122.150 120.400 0.008 0.000 2.565 150 K HA 0.648 4.968 4.320 0.000 0.000 0.251 150 K C -2.049 174.565 176.600 0.025 0.000 0.956 150 K CA -0.419 55.798 56.287 -0.118 0.000 0.809 150 K CB 2.148 34.485 32.500 -0.272 0.000 1.267 150 K HN 0.573 nan 8.250 nan 0.000 0.438 151 V N 5.363 125.247 119.914 -0.050 0.000 2.709 151 V HA 0.576 4.696 4.120 0.000 0.000 0.308 151 V C -0.626 175.480 176.094 0.021 0.000 1.062 151 V CA -0.827 61.510 62.300 0.061 0.000 0.901 151 V CB 1.675 33.533 31.823 0.059 0.000 1.003 151 V HN 0.720 nan 8.190 nan 0.000 0.425 152 I N 2.305 122.945 120.570 0.116 0.000 2.500 152 I HA 0.664 4.834 4.170 0.000 0.000 0.286 152 I C -0.711 175.503 176.117 0.161 0.000 1.063 152 I CA -0.922 60.456 61.300 0.131 0.000 1.062 152 I CB 1.782 39.881 38.000 0.164 0.000 1.223 152 I HN 0.231 nan 8.210 nan 0.000 0.435 153 V N 4.415 124.414 119.914 0.141 0.000 2.644 153 V HA 0.321 4.441 4.120 0.000 0.000 0.295 153 V C 1.091 177.262 176.094 0.129 0.000 1.053 153 V CA 0.070 62.454 62.300 0.140 0.000 0.987 153 V CB 1.782 33.677 31.823 0.121 0.000 1.006 153 V HN 1.054 nan 8.190 nan 0.000 0.472 154 S N 3.672 119.449 115.700 0.127 0.000 2.071 154 S HA 0.398 4.869 4.470 0.000 0.000 0.187 154 S C 0.523 175.172 174.600 0.081 0.000 1.376 154 S CA 0.225 58.485 58.200 0.101 0.000 1.398 154 S CB -0.164 63.099 63.200 0.104 0.000 0.641 154 S HN 1.115 nan 8.310 nan 0.000 0.392 155 G N -2.068 106.773 108.800 0.069 0.000 2.473 155 G HA2 0.602 4.562 3.960 0.000 0.000 0.321 155 G HA3 0.602 4.562 3.960 0.000 0.000 0.321 155 G C -0.380 174.546 174.900 0.043 0.000 1.200 155 G CA -1.022 44.105 45.100 0.046 0.000 0.963 155 G HN 0.602 nan 8.290 nan 0.000 0.483 156 R N -0.891 119.608 120.500 -0.001 0.000 3.704 156 R HA -0.138 4.202 4.340 0.000 0.000 0.400 156 R C 0.212 176.461 176.300 -0.085 0.000 1.089 156 R CA 0.065 56.121 56.100 -0.074 0.000 0.966 156 R CB -1.911 28.374 30.300 -0.024 0.000 1.633 156 R HN 0.606 nan 8.270 nan 0.000 0.511 157 I N 1.046 121.609 120.570 -0.012 0.000 2.741 157 I HA -0.102 4.068 4.170 0.000 0.000 0.288 157 I C 1.785 177.889 176.117 -0.020 0.000 1.192 157 I CA 1.920 63.237 61.300 0.028 0.000 1.426 157 I CB 0.297 38.323 38.000 0.043 0.000 1.367 157 I HN 0.567 nan 8.210 nan 0.000 0.563 158 G N 4.505 113.332 108.800 0.045 0.000 2.412 158 G HA2 -0.298 3.662 3.960 0.000 0.000 0.252 158 G HA3 -0.298 3.662 3.960 0.000 0.000 0.252 158 G C 1.034 175.864 174.900 -0.117 0.000 1.038 158 G CA 0.360 45.480 45.100 0.032 0.000 0.628 158 G HN 1.616 nan 8.290 nan 0.000 0.531 159 G N -0.960 107.556 108.800 -0.473 0.000 2.336 159 G HA2 0.329 4.289 3.960 0.000 0.000 0.194 159 G HA3 0.329 4.289 3.960 0.000 0.000 0.194 159 G C 0.836 175.435 174.900 -0.501 0.000 0.999 159 G CA 1.048 45.551 45.100 -0.995 0.000 0.669 159 G HN 2.264 nan 8.290 nan 0.000 0.482 160 A N 0.943 123.606 122.820 -0.261 0.000 2.573 160 A HA 0.444 4.764 4.320 0.000 0.000 0.250 160 A C 1.244 178.739 177.584 -0.149 0.000 1.049 160 A CA 1.431 53.377 52.037 -0.152 0.000 0.767 160 A CB -0.042 18.904 19.000 -0.089 0.000 0.965 160 A HN 0.594 nan 8.150 nan 0.000 0.514 161 E N 1.057 121.191 120.200 -0.111 0.000 2.273 161 E HA -0.221 4.129 4.350 0.000 0.000 0.198 161 E C 0.836 177.403 176.600 -0.056 0.000 1.002 161 E CA 1.266 57.619 56.400 -0.079 0.000 0.828 161 E CB -0.006 29.665 29.700 -0.049 0.000 0.747 161 E HN 0.803 nan 8.360 nan 0.000 0.491 162 Q N 1.131 120.900 119.800 -0.052 0.000 2.324 162 Q HA 0.240 4.580 4.340 0.000 0.000 0.257 162 Q C -0.795 175.185 176.000 -0.034 0.000 1.080 162 Q CA -0.215 55.567 55.803 -0.035 0.000 0.907 162 Q CB 0.670 29.391 28.738 -0.029 0.000 1.274 162 Q HN 0.159 nan 8.270 nan 0.000 0.434 163 A N 4.778 127.584 122.820 -0.023 0.000 2.507 163 A HA 0.287 4.607 4.320 0.000 0.000 0.235 163 A C 0.114 177.695 177.584 -0.005 0.000 1.070 163 A CA 0.246 52.276 52.037 -0.012 0.000 0.768 163 A CB 0.399 19.398 19.000 -0.001 0.000 1.011 163 A HN 0.948 nan 8.150 nan 0.000 0.502 164 R N -1.264 119.240 120.500 0.007 0.000 3.405 164 R HA 0.747 5.087 4.340 0.000 0.000 0.194 164 R C -1.167 175.152 176.300 0.031 0.000 1.259 164 R CA 0.105 56.214 56.100 0.015 0.000 0.805 164 R CB 1.450 31.761 30.300 0.017 0.000 1.390 164 R HN 0.833 nan 8.270 nan 0.000 0.447 165 T N 0.945 115.527 114.554 0.046 0.000 4.206 165 T HA 0.064 4.414 4.350 0.000 0.000 0.333 165 T C -2.130 172.630 174.700 0.100 0.000 0.757 165 T CA -0.472 61.672 62.100 0.072 0.000 0.935 165 T CB 0.568 69.469 68.868 0.054 0.000 1.233 165 T HN 0.391 nan 8.240 nan 0.000 0.454 166 E N 3.306 123.580 120.200 0.123 0.000 2.167 166 E HA 0.553 4.904 4.350 0.000 0.000 0.284 166 E C -0.224 176.511 176.600 0.224 0.000 1.016 166 E CA -0.458 56.032 56.400 0.150 0.000 0.817 166 E CB 0.598 30.366 29.700 0.114 0.000 1.080 166 E HN 0.615 nan 8.360 nan 0.000 0.397 167 W N 4.175 125.484 121.300 0.015 0.000 1.779 167 W HA 0.580 5.240 4.660 0.000 0.000 0.644 167 W C -0.216 176.312 176.519 0.015 0.000 1.383 167 W CA 0.979 58.329 57.345 0.007 0.000 1.030 167 W CB -0.302 29.152 29.460 -0.009 0.000 3.501 167 W HN 0.650 nan 8.180 nan 0.000 0.758 168 A N 0.285 123.105 122.820 0.000 0.000 2.435 168 A HA 0.383 4.703 4.320 0.000 0.000 0.686 168 A C -0.558 176.734 177.584 -0.486 0.000 0.138 168 A CA 0.067 51.990 52.037 -0.191 0.000 0.025 168 A CB -1.875 17.112 19.000 -0.022 0.000 3.974 168 A HN 1.945 nan 8.150 nan 0.000 0.548 169 A N 2.009 124.530 122.820 -0.499 0.000 2.586 169 A HA 0.890 5.210 4.320 0.000 0.000 0.291 169 A C -0.721 176.713 177.584 -0.250 0.000 1.062 169 A CA 0.534 52.322 52.037 -0.414 0.000 0.666 169 A CB 0.986 19.608 19.000 -0.630 0.000 1.281 169 A HN 2.133 nan 8.150 nan 0.000 0.421 170 Q N -0.355 119.356 119.800 -0.149 0.000 2.456 170 Q HA 0.594 4.934 4.340 0.000 0.000 0.283 170 Q C 0.425 176.402 176.000 -0.037 0.000 1.084 170 Q CA 0.392 56.151 55.803 -0.073 0.000 0.801 170 Q CB 2.090 30.806 28.738 -0.036 0.000 1.434 170 Q HN 2.721 nan 8.270 nan 0.000 0.419 171 G N 1.851 110.646 108.800 -0.009 0.000 2.669 171 G HA2 -0.198 3.762 3.960 0.000 0.000 0.250 171 G HA3 -0.198 3.762 3.960 0.000 0.000 0.250 171 G C -0.892 174.005 174.900 -0.006 0.000 1.247 171 G CA -0.124 44.990 45.100 0.023 0.000 0.958 171 G HN 0.605 nan 8.290 nan 0.000 0.559 172 R N -1.153 119.328 120.500 -0.031 0.000 2.707 172 R HA 0.598 4.938 4.340 0.000 0.000 0.272 172 R C -1.355 174.742 176.300 -0.338 0.000 1.011 172 R CA -0.379 55.618 56.100 -0.172 0.000 0.893 172 R CB 2.459 32.632 30.300 -0.213 0.000 1.233 172 R HN 0.840 nan 8.270 nan 0.000 0.464 173 V N 1.788 121.490 119.914 -0.354 0.000 3.076 173 V HA 0.154 4.274 4.120 0.000 0.000 0.374 173 V C -2.465 173.474 176.094 -0.259 0.000 1.303 173 V CA -1.010 61.090 62.300 -0.333 0.000 1.602 173 V CB 1.138 32.865 31.823 -0.160 0.000 1.167 173 V HN 0.621 nan 8.190 nan 0.000 0.596 174 P HA 0.137 nan 4.420 nan 0.000 0.257 174 P C 0.796 178.070 177.300 -0.044 0.000 1.269 174 P CA 0.217 63.238 63.100 -0.131 0.000 1.122 174 P CB 0.453 32.079 31.700 -0.123 0.000 1.285 175 L N 1.673 122.853 121.223 -0.072 0.000 2.552 175 L HA -0.070 4.270 4.340 0.000 0.000 0.227 175 L C 1.921 178.748 176.870 -0.071 0.000 1.146 175 L CA 1.291 56.090 54.840 -0.068 0.000 0.858 175 L CB -0.823 41.128 42.059 -0.181 0.000 0.969 175 L HN 0.491 nan 8.230 nan 0.000 0.451 176 H N -1.813 117.325 119.070 0.112 0.000 2.563 176 H HA 0.240 4.796 4.556 0.000 0.000 0.264 176 H C 0.262 175.724 175.328 0.223 0.000 0.957 176 H CA 0.232 56.374 56.048 0.157 0.000 1.173 176 H CB 0.202 29.998 29.762 0.058 0.000 1.420 176 H HN 0.167 nan 8.280 nan 0.000 0.551 177 T N 3.312 118.010 114.554 0.240 0.000 2.771 177 T HA 0.109 4.459 4.350 0.000 0.000 0.291 177 T C 1.581 176.360 174.700 0.133 0.000 0.954 177 T CA -0.451 61.749 62.100 0.168 0.000 1.045 177 T CB 1.524 70.463 68.868 0.118 0.000 0.917 177 T HN -0.014 nan 8.240 nan 0.000 0.484 178 L N 2.787 124.044 121.223 0.056 0.000 2.068 178 L HA 0.041 4.381 4.340 0.000 0.000 0.204 178 L C 2.033 178.906 176.870 0.005 0.000 1.076 178 L CA 1.501 56.301 54.840 -0.067 0.000 0.753 178 L CB -0.853 41.111 42.059 -0.158 0.000 0.910 178 L HN 0.709 nan 8.230 nan 0.000 0.439 179 R N 0.323 120.848 120.500 0.042 0.000 4.559 179 R HA 0.308 4.648 4.340 0.000 0.000 0.177 179 R C 0.627 177.003 176.300 0.127 0.000 1.875 179 R CA 0.593 56.731 56.100 0.064 0.000 1.509 179 R CB -0.315 30.020 30.300 0.057 0.000 1.395 179 R HN 0.162 nan 8.270 nan 0.000 0.830 180 A N 1.839 124.756 122.820 0.161 0.000 1.853 180 A HA 0.071 4.391 4.320 0.000 0.000 0.204 180 A C 0.227 177.964 177.584 0.256 0.000 1.724 180 A CA 0.194 52.431 52.037 0.334 0.000 1.105 180 A CB 0.132 19.363 19.000 0.385 0.000 1.101 180 A HN 0.636 nan 8.150 nan 0.000 0.495 181 N N -0.644 118.159 118.700 0.172 0.000 2.394 181 N HA -0.138 4.602 4.740 0.000 0.000 0.288 181 N C -1.041 174.577 175.510 0.181 0.000 1.501 181 N CA 0.871 53.991 53.050 0.117 0.000 0.707 181 N CB -1.222 37.287 38.487 0.037 0.000 0.936 181 N HN 0.482 nan 8.380 nan 0.000 0.475 182 I N 1.597 122.293 120.570 0.209 0.000 2.531 182 I HA 0.195 4.365 4.170 0.000 0.000 0.283 182 I C -0.356 175.879 176.117 0.196 0.000 1.083 182 I CA -0.903 60.554 61.300 0.262 0.000 1.071 182 I CB 1.477 39.690 38.000 0.355 0.000 1.210 182 I HN 0.421 nan 8.210 nan 0.000 0.450 183 D N 5.119 125.610 120.400 0.151 0.000 2.425 183 D HA 0.059 4.699 4.640 0.000 0.000 0.247 183 D C -1.186 175.187 176.300 0.122 0.000 1.147 183 D CA 0.698 54.767 54.000 0.114 0.000 0.879 183 D CB 0.618 41.462 40.800 0.073 0.000 1.179 183 D HN 0.346 nan 8.370 nan 0.000 0.456 184 Y N 2.361 122.631 120.300 -0.049 0.000 2.350 184 Y HA 0.618 5.168 4.550 0.000 0.000 0.338 184 Y C -0.455 175.393 175.900 -0.087 0.000 0.961 184 Y CA -0.838 57.145 58.100 -0.195 0.000 1.100 184 Y CB 1.609 39.864 38.460 -0.341 0.000 1.179 184 Y HN 0.331 nan 8.280 nan 0.000 0.454 185 G N 4.806 113.141 108.800 -0.776 0.000 2.571 185 G HA2 0.532 4.492 3.960 0.000 0.000 0.304 185 G HA3 0.532 4.492 3.960 0.000 0.000 0.304 185 G C -2.540 172.031 174.900 -0.548 0.000 1.314 185 G CA -0.741 43.984 45.100 -0.625 0.000 0.975 185 G HN 0.597 nan 8.290 nan 0.000 0.485 186 F N 1.780 121.427 119.950 -0.505 0.000 2.539 186 F HA 0.795 5.322 4.527 0.000 0.000 0.318 186 F C -0.377 175.348 175.800 -0.124 0.000 1.135 186 F CA -1.328 56.517 58.000 -0.258 0.000 0.915 186 F CB 1.910 40.795 39.000 -0.191 0.000 1.176 186 F HN 0.749 nan 8.300 nan 0.000 0.440 187 A N 6.144 128.542 122.820 -0.703 0.000 2.386 187 A HA 0.725 5.045 4.320 0.000 0.000 0.311 187 A C -1.930 175.221 177.584 -0.722 0.000 1.068 187 A CA -0.730 50.891 52.037 -0.693 0.000 0.743 187 A CB 1.314 20.143 19.000 -0.285 0.000 1.258 187 A HN 0.653 nan 8.150 nan 0.000 0.429 188 L N 2.643 123.509 121.223 -0.595 0.000 2.282 188 L HA 0.427 4.767 4.340 0.000 0.000 0.287 188 L C 0.956 177.738 176.870 -0.147 0.000 1.075 188 L CA 0.179 54.838 54.840 -0.301 0.000 0.839 188 L CB -0.163 41.768 42.059 -0.214 0.000 1.219 188 L HN 0.875 nan 8.230 nan 0.000 0.434 189 A N 6.225 129.008 122.820 -0.062 0.000 2.407 189 A HA 0.589 4.909 4.320 0.000 0.000 0.248 189 A C 0.268 177.838 177.584 -0.024 0.000 1.082 189 A CA -0.216 51.805 52.037 -0.027 0.000 0.785 189 A CB 0.389 19.404 19.000 0.024 0.000 1.020 189 A HN 0.758 nan 8.150 nan 0.000 0.489 190 R N 0.613 121.086 120.500 -0.046 0.000 2.621 190 R HA 0.647 4.987 4.340 0.000 0.000 0.284 190 R C -0.440 175.795 176.300 -0.108 0.000 0.998 190 R CA -0.291 55.773 56.100 -0.060 0.000 0.895 190 R CB 2.334 32.594 30.300 -0.067 0.000 1.195 190 R HN 0.887 nan 8.270 nan 0.000 0.450 191 T N -2.750 111.706 114.554 -0.163 0.000 2.565 191 T HA 0.281 4.631 4.350 0.000 0.000 0.266 191 T C 0.754 175.269 174.700 -0.308 0.000 0.905 191 T CA -0.626 61.282 62.100 -0.320 0.000 1.122 191 T CB 1.170 69.640 68.868 -0.664 0.000 1.437 191 T HN 0.303 nan 8.240 nan 0.000 0.506 192 T N 0.503 114.791 114.554 -0.442 0.000 3.035 192 T HA 0.072 4.422 4.350 0.000 0.000 0.259 192 T C 0.929 175.553 174.700 -0.127 0.000 1.078 192 T CA 0.886 62.842 62.100 -0.240 0.000 1.132 192 T CB -0.439 68.318 68.868 -0.184 0.000 0.900 192 T HN 0.737 nan 8.240 nan 0.000 0.480 193 Y N 0.403 120.702 120.300 -0.001 0.000 2.555 193 Y HA 0.703 5.253 4.550 0.000 0.000 0.259 193 Y C 0.713 176.617 175.900 0.007 0.000 1.179 193 Y CA -1.400 56.702 58.100 0.003 0.000 1.230 193 Y CB -0.317 38.145 38.460 0.004 0.000 1.146 193 Y HN 0.155 nan 8.280 nan 0.000 0.526 194 G N -0.565 108.362 108.800 0.210 0.000 2.455 194 G HA2 0.364 4.324 3.960 0.000 0.000 0.223 194 G HA3 0.364 4.324 3.960 0.000 0.000 0.223 194 G C -1.897 173.064 174.900 0.101 0.000 1.226 194 G CA -0.196 45.013 45.100 0.183 0.000 0.948 194 G HN 0.154 nan 8.290 nan 0.000 0.478 195 V N 2.082 122.064 119.914 0.112 0.000 2.763 195 V HA 0.340 4.460 4.120 0.000 0.000 0.257 195 V C 0.149 176.308 176.094 0.107 0.000 0.906 195 V CA -0.677 61.672 62.300 0.082 0.000 0.894 195 V CB 0.846 32.709 31.823 0.067 0.000 1.052 195 V HN 0.664 nan 8.190 nan 0.000 0.491 196 L N 2.009 123.304 121.223 0.120 0.000 2.444 196 L HA 0.539 4.879 4.340 0.000 0.000 0.251 196 L C 0.992 177.950 176.870 0.146 0.000 1.247 196 L CA 0.965 55.884 54.840 0.131 0.000 0.825 196 L CB 0.365 42.503 42.059 0.132 0.000 1.129 196 L HN 0.651 nan 8.230 nan 0.000 0.527 197 G N -0.334 108.575 108.800 0.181 0.000 2.701 197 G HA2 0.573 4.533 3.960 0.000 0.000 0.300 197 G HA3 0.573 4.533 3.960 0.000 0.000 0.300 197 G C -1.600 173.475 174.900 0.292 0.000 1.410 197 G CA -0.241 45.041 45.100 0.303 0.000 1.014 197 G HN 0.298 nan 8.290 nan 0.000 0.509 198 V N 1.633 121.765 119.914 0.365 0.000 2.656 198 V HA 0.603 4.723 4.120 0.000 0.000 0.307 198 V C -0.256 176.083 176.094 0.409 0.000 1.051 198 V CA -0.926 61.544 62.300 0.284 0.000 0.893 198 V CB 1.921 33.833 31.823 0.148 0.000 0.999 198 V HN 0.710 nan 8.190 nan 0.000 0.426 199 K N 2.415 123.015 120.400 0.334 0.000 2.318 199 K HA 0.902 5.222 4.320 0.000 0.000 0.249 199 K C -0.836 175.968 176.600 0.340 0.000 0.942 199 K CA -0.640 55.882 56.287 0.392 0.000 0.808 199 K CB 2.679 35.488 32.500 0.515 0.000 1.189 199 K HN 0.850 nan 8.250 nan 0.000 0.428 200 A N 2.290 125.250 122.820 0.235 0.000 2.422 200 A HA 0.672 4.992 4.320 0.000 0.000 0.302 200 A C -1.887 175.808 177.584 0.184 0.000 1.041 200 A CA -0.631 51.544 52.037 0.230 0.000 0.708 200 A CB 0.755 19.807 19.000 0.085 0.000 1.257 200 A HN 0.610 nan 8.150 nan 0.000 0.414 201 Y N 2.457 122.853 120.300 0.160 0.000 2.329 201 Y HA 0.493 5.043 4.550 0.000 0.000 0.328 201 Y C -0.196 175.781 175.900 0.128 0.000 0.992 201 Y CA -1.090 57.113 58.100 0.172 0.000 1.151 201 Y CB 1.545 40.073 38.460 0.113 0.000 1.150 201 Y HN 0.474 nan 8.280 nan 0.000 0.450 202 I N 4.498 125.216 120.570 0.248 0.000 2.362 202 I HA 0.180 4.350 4.170 0.000 0.000 0.289 202 I C -0.730 175.546 176.117 0.264 0.000 0.994 202 I CA -0.755 60.667 61.300 0.203 0.000 1.158 202 I CB 1.167 39.241 38.000 0.123 0.000 1.315 202 I HN 0.445 nan 8.210 nan 0.000 0.451 203 F N 7.405 127.405 119.950 0.085 0.000 2.390 203 F HA 0.416 4.943 4.527 0.000 0.000 0.361 203 F C 0.100 175.932 175.800 0.053 0.000 1.124 203 F CA -0.335 57.708 58.000 0.072 0.000 1.149 203 F CB 0.662 39.699 39.000 0.061 0.000 1.160 203 F HN 0.364 nan 8.300 nan 0.000 0.501 204 L N 4.299 125.349 121.223 -0.289 0.000 2.334 204 L HA 0.440 4.780 4.340 0.000 0.000 0.195 204 L C 1.569 178.127 176.870 -0.521 0.000 1.281 204 L CA 0.447 55.103 54.840 -0.307 0.000 1.004 204 L CB -1.056 40.927 42.059 -0.127 0.000 1.119 204 L HN 0.639 nan 8.230 nan 0.000 0.575 205 G N -1.644 106.917 108.800 -0.399 0.000 2.782 205 G HA2 0.481 4.441 3.960 0.000 0.000 0.201 205 G HA3 0.481 4.441 3.960 0.000 0.000 0.201 205 G C -0.662 174.050 174.900 -0.315 0.000 1.374 205 G CA -0.028 44.877 45.100 -0.325 0.000 1.039 205 G HN 0.340 nan 8.290 nan 0.000 0.576 206 E N -2.557 117.573 120.200 -0.115 0.000 2.587 206 E HA 0.383 4.733 4.350 0.000 0.000 0.115 206 E C 0.323 176.934 176.600 0.018 0.000 1.219 206 E CA -0.578 55.821 56.400 -0.001 0.000 0.816 206 E CB 0.429 30.158 29.700 0.048 0.000 2.119 206 E HN 0.257 nan 8.360 nan 0.000 0.503 207 V N 0.000 119.935 119.914 0.035 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.317 62.300 0.029 0.000 1.235 207 V CB 0.000 31.840 31.823 0.028 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556