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 3g2x_1_E DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI RENLIHASDS EDSAVDEISI WFP 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.908 176.870 0.063 0.000 1.165 1 L CA 0.000 54.876 54.840 0.060 0.000 0.813 1 L CB 0.000 42.087 42.059 0.047 0.000 0.961 2 Q N 2.548 122.394 119.800 0.076 0.000 2.633 2 Q HA 0.825 5.165 4.340 -0.000 0.000 0.208 2 Q C -0.962 175.082 176.000 0.075 0.000 1.010 2 Q CA -1.160 54.682 55.803 0.064 0.000 0.982 2 Q CB 1.775 30.544 28.738 0.051 0.000 1.334 2 Q HN 0.538 nan 8.270 nan 0.000 0.508 3 R N 0.012 120.547 120.500 0.059 0.000 2.510 3 R HA 0.374 4.714 4.340 -0.000 0.000 0.294 3 R C -1.127 175.202 176.300 0.048 0.000 1.056 3 R CA -0.421 55.716 56.100 0.062 0.000 0.918 3 R CB 2.045 32.377 30.300 0.054 0.000 1.187 3 R HN 0.643 nan 8.270 nan 0.000 0.437 4 T N 2.621 117.194 114.554 0.031 0.000 2.913 4 T HA 0.328 4.678 4.350 -0.000 0.000 0.287 4 T C -0.355 174.381 174.700 0.060 0.000 1.008 4 T CA -0.634 61.477 62.100 0.018 0.000 1.067 4 T CB 0.724 69.559 68.868 -0.055 0.000 0.996 4 T HN 0.308 nan 8.240 nan 0.000 0.513 5 L N 5.590 126.852 121.223 0.065 0.000 2.289 5 L HA 0.678 5.018 4.340 -0.000 0.000 0.285 5 L C -1.131 175.755 176.870 0.027 0.000 1.049 5 L CA -0.490 54.412 54.840 0.104 0.000 0.804 5 L CB 1.205 43.395 42.059 0.218 0.000 1.195 5 L HN 0.470 nan 8.230 nan 0.000 0.428 6 V N 6.249 126.180 119.914 0.027 0.000 2.604 6 V HA 0.495 4.615 4.120 -0.000 0.000 0.305 6 V C -0.086 175.974 176.094 -0.055 0.000 1.043 6 V CA -0.660 61.643 62.300 0.005 0.000 0.888 6 V CB 2.332 34.249 31.823 0.157 0.000 0.995 6 V HN 0.635 nan 8.190 nan 0.000 0.429 7 L N 5.264 126.459 121.223 -0.047 0.000 2.333 7 L HA 0.570 4.910 4.340 -0.000 0.000 0.280 7 L C -0.810 176.054 176.870 -0.009 0.000 1.004 7 L CA -0.690 54.075 54.840 -0.124 0.000 0.820 7 L CB 1.919 43.841 42.059 -0.228 0.000 1.247 7 L HN 0.412 nan 8.230 nan 0.000 0.416 8 I N 3.549 124.126 120.570 0.013 0.000 2.301 8 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 8 I C 0.424 176.616 176.117 0.126 0.000 1.046 8 I CA -0.415 60.918 61.300 0.055 0.000 1.282 8 I CB 0.726 38.742 38.000 0.026 0.000 1.409 8 I HN 0.569 nan 8.210 nan 0.000 0.484 9 K N 7.387 127.851 120.400 0.106 0.000 2.138 9 K HA 0.216 4.536 4.320 -0.000 0.000 0.251 9 K C -1.421 175.292 176.600 0.188 0.000 1.015 9 K CA -1.299 55.049 56.287 0.102 0.000 0.917 9 K CB 0.390 32.996 32.500 0.176 0.000 1.021 9 K HN 0.196 nan 8.250 nan 0.000 0.485 10 P HA -0.244 nan 4.420 nan 0.000 0.216 10 P C 0.614 178.051 177.300 0.227 0.000 1.150 10 P CA 1.506 64.642 63.100 0.059 0.000 0.843 10 P CB 0.025 31.528 31.700 -0.329 0.000 0.787 11 D N -0.316 120.255 120.400 0.285 0.000 2.219 11 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 11 D C 1.749 178.148 176.300 0.166 0.000 0.970 11 D CA 1.385 55.554 54.000 0.282 0.000 0.851 11 D CB -1.016 39.979 40.800 0.326 0.000 0.943 11 D HN 0.122 nan 8.370 nan 0.000 0.488 12 A N 0.184 123.074 122.820 0.117 0.000 1.933 12 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 12 A C 2.040 179.550 177.584 -0.123 0.000 1.175 12 A CA 0.998 53.005 52.037 -0.049 0.000 0.628 12 A CB -1.024 17.879 19.000 -0.162 0.000 0.814 12 A HN 0.215 nan 8.150 nan 0.000 0.444 13 F N -0.150 119.839 119.950 0.064 0.000 2.128 13 F HA -0.068 4.459 4.527 -0.000 0.000 0.295 13 F C 2.299 178.133 175.800 0.057 0.000 1.100 13 F CA 1.403 59.444 58.000 0.067 0.000 1.260 13 F CB -0.605 38.445 39.000 0.082 0.000 1.009 13 F HN 0.326 nan 8.300 nan 0.000 0.476 14 E N 1.145 121.489 120.200 0.241 0.000 2.108 14 E HA -0.253 4.097 4.350 -0.000 0.000 0.203 14 E C 1.758 178.418 176.600 0.101 0.000 1.022 14 E CA 1.894 58.385 56.400 0.151 0.000 0.823 14 E CB -0.180 29.606 29.700 0.143 0.000 0.744 14 E HN 0.337 nan 8.360 nan 0.000 0.456 15 R N -0.847 119.698 120.500 0.076 0.000 2.362 15 R HA 0.293 4.633 4.340 -0.000 0.000 0.227 15 R C -0.089 176.223 176.300 0.020 0.000 0.905 15 R CA 0.613 56.738 56.100 0.042 0.000 1.067 15 R CB 0.473 30.793 30.300 0.032 0.000 1.078 15 R HN -0.023 nan 8.270 nan 0.000 0.516 16 S N 0.702 116.411 115.700 0.015 0.000 3.858 16 S HA -0.106 4.364 4.470 -0.000 0.000 0.356 16 S C 0.253 174.825 174.600 -0.048 0.000 1.013 16 S CA 0.355 58.549 58.200 -0.011 0.000 1.083 16 S CB -1.223 61.984 63.200 0.013 0.000 0.883 16 S HN 0.363 nan 8.310 nan 0.000 0.475 17 L N -0.471 120.699 121.223 -0.088 0.000 3.014 17 L HA 0.200 4.540 4.340 -0.000 0.000 0.263 17 L C 1.792 178.581 176.870 -0.134 0.000 1.207 17 L CA -0.161 54.629 54.840 -0.084 0.000 1.017 17 L CB 0.306 42.332 42.059 -0.054 0.000 1.360 17 L HN 0.299 nan 8.230 nan 0.000 0.560 18 V N 0.726 120.501 119.914 -0.232 0.000 2.220 18 V HA -0.350 3.770 4.120 -0.000 0.000 0.246 18 V C 2.789 178.813 176.094 -0.116 0.000 1.049 18 V CA 2.293 64.430 62.300 -0.273 0.000 1.003 18 V CB -0.848 30.722 31.823 -0.421 0.000 0.634 18 V HN 0.565 nan 8.190 nan 0.000 0.444 19 A N 0.012 122.786 122.820 -0.077 0.000 1.917 19 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 19 A C 2.196 179.767 177.584 -0.021 0.000 1.182 19 A CA 2.370 54.389 52.037 -0.031 0.000 0.633 19 A CB -0.642 18.345 19.000 -0.021 0.000 0.819 19 A HN 0.631 nan 8.150 nan 0.000 0.448 20 E N 0.253 120.433 120.200 -0.032 0.000 2.058 20 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 20 E C 1.652 178.242 176.600 -0.017 0.000 0.997 20 E CA 1.803 58.190 56.400 -0.022 0.000 0.801 20 E CB -0.399 29.285 29.700 -0.026 0.000 0.746 20 E HN 0.657 nan 8.360 nan 0.000 0.450 21 I N -0.316 120.238 120.570 -0.025 0.000 2.193 21 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 21 I C 2.538 178.661 176.117 0.009 0.000 1.084 21 I CA 1.138 62.430 61.300 -0.013 0.000 1.365 21 I CB -0.261 37.726 38.000 -0.021 0.000 1.064 21 I HN 0.148 nan 8.210 nan 0.000 0.410 22 M N 0.378 119.995 119.600 0.029 0.000 2.202 22 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 22 M C 2.309 178.645 176.300 0.059 0.000 1.063 22 M CA 1.887 57.238 55.300 0.085 0.000 1.097 22 M CB -0.834 31.826 32.600 0.099 0.000 1.382 22 M HN 0.401 nan 8.290 nan 0.000 0.413 23 G N 0.320 109.137 108.800 0.028 0.000 2.422 23 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.218 23 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.218 23 G C 1.670 176.576 174.900 0.010 0.000 1.146 23 G CA 0.452 45.564 45.100 0.020 0.000 0.769 23 G HN 0.387 nan 8.290 nan 0.000 0.547 24 R N -0.108 120.392 120.500 0.001 0.000 2.081 24 R HA 0.023 4.363 4.340 -0.000 0.000 0.235 24 R C 2.553 178.848 176.300 -0.008 0.000 1.131 24 R CA 1.157 57.254 56.100 -0.006 0.000 0.960 24 R CB -0.422 29.871 30.300 -0.011 0.000 0.856 24 R HN 0.399 nan 8.270 nan 0.000 0.436 25 I N 0.569 121.117 120.570 -0.037 0.000 2.202 25 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 25 I C 2.613 178.722 176.117 -0.012 0.000 1.091 25 I CA 1.212 62.455 61.300 -0.096 0.000 1.368 25 I CB -0.379 37.392 38.000 -0.382 0.000 1.058 25 I HN 0.238 nan 8.210 nan 0.000 0.410 26 E N 1.701 121.910 120.200 0.015 0.000 2.130 26 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 26 E C 1.691 178.299 176.600 0.015 0.000 0.998 26 E CA 1.393 57.824 56.400 0.052 0.000 0.806 26 E CB 0.061 29.802 29.700 0.069 0.000 0.738 26 E HN 0.328 nan 8.360 nan 0.000 0.459 27 K N -0.131 120.271 120.400 0.003 0.000 2.504 27 K HA -0.018 4.302 4.320 -0.000 0.000 0.199 27 K C 0.989 177.568 176.600 -0.035 0.000 1.028 27 K CA 0.180 56.458 56.287 -0.014 0.000 1.164 27 K CB 0.287 32.782 32.500 -0.008 0.000 0.877 27 K HN -0.104 nan 8.250 nan 0.000 0.508 28 K N 0.058 120.429 120.400 -0.049 0.000 2.477 28 K HA 0.115 4.435 4.320 -0.000 0.000 0.208 28 K C 0.269 176.676 176.600 -0.322 0.000 1.117 28 K CA 0.089 56.304 56.287 -0.120 0.000 1.039 28 K CB 0.371 32.872 32.500 0.002 0.000 0.937 28 K HN -0.030 nan 8.250 nan 0.000 0.570 29 N N -0.236 118.333 118.700 -0.217 0.000 2.979 29 N HA -0.175 4.565 4.740 -0.000 0.000 0.234 29 N C -1.086 174.269 175.510 -0.258 0.000 0.938 29 N CA 0.432 53.345 53.050 -0.228 0.000 0.961 29 N CB -1.245 37.102 38.487 -0.232 0.000 1.089 29 N HN 0.154 nan 8.380 nan 0.000 0.576 30 F N 1.710 121.629 119.950 -0.052 0.000 2.471 30 F HA 0.223 4.750 4.527 -0.000 0.000 0.353 30 F C 1.372 177.237 175.800 0.109 0.000 1.113 30 F CA 0.208 58.197 58.000 -0.017 0.000 1.262 30 F CB 0.573 39.462 39.000 -0.185 0.000 1.146 30 F HN -0.332 nan 8.300 nan 0.000 0.578 31 K N 4.008 124.624 120.400 0.360 0.000 2.159 31 K HA 0.400 4.720 4.320 -0.000 0.000 0.266 31 K C -0.359 176.415 176.600 0.290 0.000 0.975 31 K CA -0.515 55.930 56.287 0.263 0.000 0.865 31 K CB 1.811 34.393 32.500 0.136 0.000 1.087 31 K HN 0.573 nan 8.250 nan 0.000 0.446 32 I N 3.446 124.120 120.570 0.174 0.000 2.576 32 I HA -0.109 4.061 4.170 -0.000 0.000 0.288 32 I C 1.481 177.564 176.117 -0.056 0.000 1.126 32 I CA 0.009 61.281 61.300 -0.046 0.000 1.362 32 I CB 0.372 38.340 38.000 -0.054 0.000 1.419 32 I HN 0.291 nan 8.210 nan 0.000 0.533 33 V N 4.948 124.804 119.914 -0.097 0.000 2.788 33 V HA -0.056 4.064 4.120 -0.000 0.000 0.251 33 V C 0.823 176.809 176.094 -0.180 0.000 1.068 33 V CA 1.361 63.602 62.300 -0.100 0.000 1.090 33 V CB -0.105 31.672 31.823 -0.077 0.000 0.710 33 V HN 0.942 nan 8.190 nan 0.000 0.467 34 S N -1.383 114.154 115.700 -0.272 0.000 2.627 34 S HA 0.616 5.086 4.470 -0.000 0.000 0.268 34 S C -1.104 173.326 174.600 -0.283 0.000 1.130 34 S CA -0.728 57.284 58.200 -0.313 0.000 0.819 34 S CB 2.062 64.975 63.200 -0.479 0.000 1.100 34 S HN 0.159 nan 8.310 nan 0.000 0.465 35 M N 1.295 120.853 119.600 -0.070 0.000 2.333 35 M HA 0.522 5.002 4.480 -0.000 0.000 0.286 35 M C -2.439 174.037 176.300 0.293 0.000 1.113 35 M CA -0.359 55.041 55.300 0.166 0.000 0.959 35 M CB 1.799 34.423 32.600 0.040 0.000 1.776 35 M HN 0.747 nan 8.290 nan 0.000 0.492 36 K N 3.437 124.060 120.400 0.372 0.000 2.318 36 K HA 0.558 4.878 4.320 -0.000 0.000 0.249 36 K C -1.944 174.672 176.600 0.026 0.000 0.942 36 K CA -0.375 55.966 56.287 0.090 0.000 0.808 36 K CB 2.349 34.773 32.500 -0.127 0.000 1.189 36 K HN 0.711 nan 8.250 nan 0.000 0.428 37 F N 2.292 122.096 119.950 -0.244 0.000 2.469 37 F HA 0.491 5.018 4.527 -0.000 0.000 0.332 37 F C -1.468 174.129 175.800 -0.338 0.000 1.103 37 F CA -0.633 57.281 58.000 -0.143 0.000 0.979 37 F CB 0.892 39.866 39.000 -0.045 0.000 1.137 37 F HN 0.403 nan 8.300 nan 0.000 0.463 38 W N 5.025 125.717 121.300 -1.012 0.000 2.538 38 W HA 0.357 5.017 4.660 -0.000 0.000 0.322 38 W C 1.055 176.889 176.519 -1.140 0.000 1.028 38 W CA -0.550 56.325 57.345 -0.783 0.000 1.228 38 W CB 1.656 30.886 29.460 -0.384 0.000 1.356 38 W HN 0.654 nan 8.180 nan 0.000 0.452 39 S N 2.021 117.403 115.700 -0.530 0.000 2.383 39 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 39 S C 0.389 174.840 174.600 -0.249 0.000 1.030 39 S CA 1.158 59.162 58.200 -0.327 0.000 1.002 39 S CB -0.231 62.950 63.200 -0.033 0.000 0.829 39 S HN 0.511 nan 8.310 nan 0.000 0.467 40 K N -0.057 120.267 120.400 -0.127 0.000 2.589 40 K HA 0.674 4.994 4.320 -0.000 0.000 0.253 40 K C -0.989 175.588 176.600 -0.038 0.000 0.974 40 K CA -0.529 55.688 56.287 -0.115 0.000 0.835 40 K CB 1.322 33.756 32.500 -0.110 0.000 1.272 40 K HN 0.141 nan 8.250 nan 0.000 0.444 41 A N 4.379 127.120 122.820 -0.131 0.000 2.540 41 A HA 0.261 4.581 4.320 -0.000 0.000 0.239 41 A C -1.857 175.623 177.584 -0.173 0.000 1.061 41 A CA -0.789 51.091 52.037 -0.262 0.000 0.758 41 A CB -0.621 18.147 19.000 -0.387 0.000 0.991 41 A HN 0.637 nan 8.150 nan 0.000 0.502 42 P HA -0.008 nan 4.420 nan 0.000 0.265 42 P C 0.667 177.874 177.300 -0.155 0.000 1.193 42 P CA -0.066 62.963 63.100 -0.119 0.000 0.765 42 P CB 0.546 32.186 31.700 -0.100 0.000 0.823 43 R N 3.823 124.258 120.500 -0.107 0.000 2.103 43 R HA -0.261 4.079 4.340 -0.000 0.000 0.242 43 R C 1.970 178.212 176.300 -0.096 0.000 1.142 43 R CA 1.645 57.687 56.100 -0.097 0.000 0.960 43 R CB -0.521 29.739 30.300 -0.067 0.000 0.858 43 R HN 0.420 nan 8.270 nan 0.000 0.439 44 N N 0.678 119.322 118.700 -0.095 0.000 2.058 44 N HA -0.238 4.502 4.740 -0.000 0.000 0.200 44 N C 1.643 177.057 175.510 -0.160 0.000 1.033 44 N CA 1.975 54.965 53.050 -0.099 0.000 0.880 44 N CB -0.309 38.119 38.487 -0.098 0.000 1.069 44 N HN 0.177 nan 8.380 nan 0.000 0.461 45 L N 1.369 122.419 121.223 -0.289 0.000 2.079 45 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 45 L C 2.300 178.932 176.870 -0.398 0.000 1.081 45 L CA 0.941 55.473 54.840 -0.513 0.000 0.752 45 L CB -0.806 40.703 42.059 -0.916 0.000 0.896 45 L HN 0.280 nan 8.230 nan 0.000 0.433 46 I N -0.515 119.923 120.570 -0.220 0.000 2.226 46 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 46 I C 2.394 178.586 176.117 0.125 0.000 1.100 46 I CA 1.365 62.656 61.300 -0.015 0.000 1.374 46 I CB -1.009 36.977 38.000 -0.022 0.000 1.057 46 I HN 0.409 nan 8.210 nan 0.000 0.413 47 E N -0.137 120.117 120.200 0.090 0.000 2.107 47 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 47 E C 2.193 178.920 176.600 0.211 0.000 0.982 47 E CA 0.487 57.045 56.400 0.264 0.000 0.809 47 E CB -0.036 29.823 29.700 0.265 0.000 0.756 47 E HN 0.372 nan 8.360 nan 0.000 0.459 48 Q N 0.222 120.048 119.800 0.044 0.000 2.061 48 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 48 Q C 2.050 178.055 176.000 0.009 0.000 0.984 48 Q CA 1.792 57.585 55.803 -0.017 0.000 0.846 48 Q CB -0.432 28.226 28.738 -0.132 0.000 0.902 48 Q HN 0.470 nan 8.270 nan 0.000 0.421 49 H N -1.220 117.784 119.070 -0.110 0.000 2.319 49 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 49 H C 0.768 176.048 175.328 -0.080 0.000 1.092 49 H CA 1.900 57.878 56.048 -0.116 0.000 1.302 49 H CB -0.102 29.598 29.762 -0.102 0.000 1.373 49 H HN 0.247 nan 8.280 nan 0.000 0.497 50 Y N 1.210 121.695 120.300 0.309 0.000 2.532 50 Y HA 0.064 4.614 4.550 -0.000 0.000 0.283 50 Y C 1.886 178.052 175.900 0.445 0.000 1.181 50 Y CA -0.279 58.064 58.100 0.404 0.000 1.256 50 Y CB 0.244 38.938 38.460 0.389 0.000 1.112 50 Y HN 0.339 nan 8.280 nan 0.000 0.521 51 K N 0.296 120.894 120.400 0.330 0.000 2.173 51 K HA -0.274 4.046 4.320 -0.000 0.000 0.207 51 K C 0.744 177.365 176.600 0.036 0.000 1.046 51 K CA 2.214 58.586 56.287 0.141 0.000 0.929 51 K CB -0.303 32.224 32.500 0.044 0.000 0.720 51 K HN 0.465 nan 8.250 nan 0.000 0.453 52 E N 0.179 120.422 120.200 0.072 0.000 2.418 52 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 52 E C 1.144 177.619 176.600 -0.209 0.000 1.026 52 E CA 0.533 56.877 56.400 -0.094 0.000 0.862 52 E CB -0.042 29.575 29.700 -0.139 0.000 0.799 52 E HN 0.558 nan 8.360 nan 0.000 0.518 53 H N -0.473 118.635 119.070 0.064 0.000 2.586 53 H HA 0.139 4.695 4.556 -0.000 0.000 0.273 53 H C 1.855 176.984 175.328 -0.331 0.000 0.997 53 H CA 0.546 56.627 56.048 0.054 0.000 1.177 53 H CB 0.637 30.645 29.762 0.410 0.000 1.471 53 H HN 0.138 nan 8.280 nan 0.000 0.538 54 S N 0.853 116.165 115.700 -0.646 0.000 2.419 54 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 54 S C 1.424 175.647 174.600 -0.628 0.000 1.019 54 S CA 1.028 58.471 58.200 -1.261 0.000 0.982 54 S CB 0.043 62.736 63.200 -0.844 0.000 0.789 54 S HN 0.306 nan 8.310 nan 0.000 0.490 55 E N 0.937 120.928 120.200 -0.349 0.000 2.479 55 E HA 0.194 4.544 4.350 -0.000 0.000 0.193 55 E C 0.145 176.632 176.600 -0.188 0.000 1.049 55 E CA 0.152 56.422 56.400 -0.217 0.000 0.870 55 E CB -0.124 29.482 29.700 -0.156 0.000 0.944 55 E HN 0.588 nan 8.360 nan 0.000 0.492 56 Q N 0.403 120.055 119.800 -0.247 0.000 2.306 56 Q HA 0.149 4.489 4.340 -0.000 0.000 0.241 56 Q C 1.382 177.211 176.000 -0.286 0.000 0.948 56 Q CA -0.013 55.571 55.803 -0.364 0.000 0.886 56 Q CB 1.260 29.498 28.738 -0.834 0.000 1.227 56 Q HN 0.092 nan 8.270 nan 0.000 0.457 57 S N 0.768 116.336 115.700 -0.221 0.000 2.419 57 S HA -0.203 4.267 4.470 -0.000 0.000 0.233 57 S C 1.532 176.128 174.600 -0.006 0.000 1.016 57 S CA 1.623 59.783 58.200 -0.066 0.000 0.974 57 S CB -0.517 62.683 63.200 -0.000 0.000 0.786 57 S HN 0.700 nan 8.310 nan 0.000 0.492 58 Y N -0.797 119.547 120.300 0.074 0.000 2.523 58 Y HA 0.416 4.966 4.550 -0.000 0.000 0.279 58 Y C 1.750 177.669 175.900 0.031 0.000 1.139 58 Y CA -1.161 56.955 58.100 0.028 0.000 1.296 58 Y CB -0.997 37.455 38.460 -0.013 0.000 1.045 58 Y HN 0.190 nan 8.280 nan 0.000 0.538 59 F N 2.233 122.108 119.950 -0.125 0.000 2.087 59 F HA -0.317 4.210 4.527 -0.000 0.000 0.299 59 F C 1.960 177.774 175.800 0.023 0.000 1.100 59 F CA 2.183 60.167 58.000 -0.028 0.000 1.226 59 F CB -0.271 38.678 39.000 -0.084 0.000 0.983 59 F HN 0.083 nan 8.300 nan 0.000 0.479 60 N N 0.626 119.317 118.700 -0.016 0.000 2.080 60 N HA -0.177 4.563 4.740 -0.000 0.000 0.189 60 N C 1.489 176.932 175.510 -0.111 0.000 1.036 60 N CA 1.685 54.675 53.050 -0.100 0.000 0.846 60 N CB -0.748 37.755 38.487 0.027 0.000 1.015 60 N HN 0.332 nan 8.380 nan 0.000 0.423 61 D N 1.139 121.521 120.400 -0.030 0.000 2.158 61 D HA -0.152 4.487 4.640 -0.000 0.000 0.197 61 D C 2.065 178.353 176.300 -0.020 0.000 0.995 61 D CA 0.448 54.442 54.000 -0.010 0.000 0.846 61 D CB -0.368 40.440 40.800 0.013 0.000 0.941 61 D HN 0.152 nan 8.370 nan 0.000 0.456 62 L N 0.637 121.818 121.223 -0.071 0.000 2.012 62 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 62 L C 2.189 178.984 176.870 -0.125 0.000 1.073 62 L CA 1.742 56.510 54.840 -0.121 0.000 0.748 62 L CB -0.618 41.278 42.059 -0.272 0.000 0.891 62 L HN 0.055 nan 8.230 nan 0.000 0.431 63 C N -0.389 118.750 119.300 -0.268 0.000 2.475 63 C HA -0.049 4.411 4.460 -0.000 0.000 0.279 63 C C 2.316 177.223 174.990 -0.138 0.000 1.322 63 C CA 0.335 59.208 59.018 -0.242 0.000 1.734 63 C CB -1.053 26.462 27.740 -0.374 0.000 2.005 63 C HN 0.575 nan 8.230 nan 0.000 0.495 64 D N 0.665 121.010 120.400 -0.093 0.000 2.104 64 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 64 D C 1.704 177.997 176.300 -0.012 0.000 0.994 64 D CA 1.311 55.286 54.000 -0.042 0.000 0.830 64 D CB -0.576 40.219 40.800 -0.010 0.000 0.959 64 D HN 0.581 nan 8.370 nan 0.000 0.452 65 F N 0.514 120.407 119.950 -0.095 0.000 2.293 65 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 65 F C 1.949 177.708 175.800 -0.068 0.000 1.086 65 F CA 0.870 58.825 58.000 -0.075 0.000 1.375 65 F CB 0.020 38.972 39.000 -0.081 0.000 1.045 65 F HN -0.183 nan 8.300 nan 0.000 0.516 66 M N 0.679 120.035 119.600 -0.407 0.000 2.595 66 M HA 0.067 4.547 4.480 -0.000 0.000 0.248 66 M C 1.616 177.710 176.300 -0.343 0.000 1.119 66 M CA 0.773 55.789 55.300 -0.472 0.000 1.079 66 M CB -0.580 31.905 32.600 -0.190 0.000 1.472 66 M HN 0.256 nan 8.290 nan 0.000 0.501 67 V N -2.793 116.966 119.914 -0.258 0.000 3.427 67 V HA 0.164 4.284 4.120 -0.000 0.000 0.305 67 V C 1.726 177.713 176.094 -0.178 0.000 1.412 67 V CA 0.619 62.802 62.300 -0.194 0.000 1.086 67 V CB -0.878 30.864 31.823 -0.134 0.000 0.964 67 V HN 0.366 nan 8.190 nan 0.000 0.439 68 S N 0.059 115.625 115.700 -0.223 0.000 2.481 68 S HA 0.456 4.926 4.470 -0.000 0.000 0.231 68 S C 1.002 175.526 174.600 -0.127 0.000 0.996 68 S CA 0.748 58.864 58.200 -0.140 0.000 0.942 68 S CB -0.013 63.127 63.200 -0.100 0.000 0.768 68 S HN 1.230 nan 8.310 nan 0.000 0.520 69 G N 0.350 109.037 108.800 -0.188 0.000 2.634 69 G HA2 0.565 4.525 3.960 -0.000 0.000 0.309 69 G HA3 0.565 4.525 3.960 -0.000 0.000 0.309 69 G C -3.543 171.201 174.900 -0.261 0.000 1.299 69 G CA -1.287 43.712 45.100 -0.167 0.000 0.798 69 G HN 0.053 nan 8.290 nan 0.000 0.490 70 P HA 0.507 nan 4.420 nan 0.000 0.271 70 P C -0.489 176.470 177.300 -0.568 0.000 1.233 70 P CA -0.043 62.646 63.100 -0.686 0.000 0.789 70 P CB 0.807 31.805 31.700 -1.171 0.000 0.951 71 I N 0.877 121.168 120.570 -0.466 0.000 2.802 71 I HA 0.420 4.590 4.170 -0.000 0.000 0.298 71 I C -0.515 175.648 176.117 0.076 0.000 1.176 71 I CA -0.755 60.482 61.300 -0.104 0.000 1.025 71 I CB 2.211 40.061 38.000 -0.250 0.000 1.243 71 I HN 0.126 nan 8.210 nan 0.000 0.424 72 I N 3.295 124.006 120.570 0.235 0.000 2.466 72 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 72 I C -0.334 175.805 176.117 0.037 0.000 1.026 72 I CA -0.354 61.096 61.300 0.250 0.000 1.078 72 I CB 2.273 40.496 38.000 0.372 0.000 1.249 72 I HN 0.535 nan 8.210 nan 0.000 0.429 73 S N 7.032 122.754 115.700 0.037 0.000 2.462 73 S HA 0.794 5.264 4.470 -0.000 0.000 0.294 73 S C -0.593 174.094 174.600 0.145 0.000 1.144 73 S CA -0.676 57.459 58.200 -0.108 0.000 1.088 73 S CB 1.613 64.647 63.200 -0.277 0.000 1.009 73 S HN 0.431 nan 8.310 nan 0.000 0.484 74 I N 2.143 122.743 120.570 0.050 0.000 2.569 74 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 74 I C -1.006 175.013 176.117 -0.162 0.000 1.088 74 I CA -1.123 60.117 61.300 -0.101 0.000 1.047 74 I CB 2.362 40.128 38.000 -0.391 0.000 1.237 74 I HN 0.421 nan 8.210 nan 0.000 0.421 75 V N 5.840 125.613 119.914 -0.234 0.000 2.439 75 V HA 0.361 4.481 4.120 -0.000 0.000 0.282 75 V C -0.881 175.034 176.094 -0.297 0.000 1.039 75 V CA -0.548 61.637 62.300 -0.193 0.000 0.913 75 V CB 0.965 32.663 31.823 -0.208 0.000 0.983 75 V HN 0.450 nan 8.190 nan 0.000 0.460 76 Y N 2.017 122.306 120.300 -0.018 0.000 2.364 76 Y HA 0.520 5.070 4.550 -0.000 0.000 0.340 76 Y C 0.220 176.137 175.900 0.028 0.000 0.975 76 Y CA -0.603 57.494 58.100 -0.005 0.000 1.089 76 Y CB 2.093 40.499 38.460 -0.090 0.000 1.192 76 Y HN 0.654 nan 8.280 nan 0.000 0.454 77 E N 1.835 122.199 120.200 0.273 0.000 2.175 77 E HA 0.698 5.048 4.350 -0.000 0.000 0.278 77 E C -0.512 176.283 176.600 0.324 0.000 0.969 77 E CA -0.388 56.139 56.400 0.211 0.000 0.796 77 E CB 1.217 30.996 29.700 0.132 0.000 1.104 77 E HN 0.831 nan 8.360 nan 0.000 0.395 78 G N 1.692 110.669 108.800 0.295 0.000 2.411 78 G HA2 0.127 4.087 3.960 -0.000 0.000 0.295 78 G HA3 0.127 4.087 3.960 -0.000 0.000 0.295 78 G C -1.000 174.052 174.900 0.254 0.000 1.542 78 G CA -0.881 44.426 45.100 0.344 0.000 0.814 78 G HN 0.363 nan 8.290 nan 0.000 0.557 79 T N 2.259 116.904 114.554 0.151 0.000 2.761 79 T HA 0.325 4.675 4.350 -0.000 0.000 0.287 79 T C 0.168 174.958 174.700 0.151 0.000 0.931 79 T CA 1.068 63.231 62.100 0.106 0.000 1.164 79 T CB 0.120 69.011 68.868 0.039 0.000 0.876 79 T HN 0.622 nan 8.240 nan 0.000 0.534 80 D N 1.787 122.259 120.400 0.119 0.000 2.751 80 D HA -0.242 4.398 4.640 -0.000 0.000 0.233 80 D C 1.300 177.684 176.300 0.140 0.000 1.149 80 D CA 0.806 54.868 54.000 0.103 0.000 0.682 80 D CB -1.223 39.626 40.800 0.082 0.000 1.068 80 D HN 0.698 nan 8.370 nan 0.000 0.429 81 A N 0.229 123.154 122.820 0.175 0.000 1.884 81 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 81 A C 2.398 179.887 177.584 -0.158 0.000 1.197 81 A CA 1.811 53.861 52.037 0.023 0.000 0.637 81 A CB -0.464 18.533 19.000 -0.005 0.000 0.827 81 A HN 0.504 nan 8.150 nan 0.000 0.450 82 I N 0.442 120.975 120.570 -0.061 0.000 2.091 82 I HA -0.319 3.850 4.170 -0.000 0.000 0.239 82 I C 2.944 179.024 176.117 -0.062 0.000 1.061 82 I CA 2.106 63.367 61.300 -0.065 0.000 1.317 82 I CB -0.570 37.420 38.000 -0.016 0.000 1.031 82 I HN 0.576 nan 8.210 nan 0.000 0.401 83 S N 0.458 116.146 115.700 -0.020 0.000 2.406 83 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 83 S C 1.912 176.506 174.600 -0.011 0.000 1.020 83 S CA 0.673 58.869 58.200 -0.007 0.000 0.965 83 S CB -0.261 62.948 63.200 0.015 0.000 0.798 83 S HN 0.382 nan 8.310 nan 0.000 0.488 84 K N 1.075 121.477 120.400 0.003 0.000 2.001 84 K HA 0.194 4.514 4.320 -0.000 0.000 0.208 84 K C 2.057 178.632 176.600 -0.041 0.000 1.048 84 K CA 1.496 57.809 56.287 0.043 0.000 0.932 84 K CB -0.387 32.245 32.500 0.221 0.000 0.715 84 K HN 0.345 nan 8.250 nan 0.000 0.437 85 I N 1.111 121.555 120.570 -0.211 0.000 2.361 85 I HA -0.264 3.906 4.170 -0.000 0.000 0.251 85 I C 2.286 178.319 176.117 -0.139 0.000 1.133 85 I CA 0.946 62.084 61.300 -0.270 0.000 1.413 85 I CB -0.164 37.563 38.000 -0.454 0.000 1.073 85 I HN 0.176 nan 8.210 nan 0.000 0.424 86 R N 0.585 121.027 120.500 -0.097 0.000 2.092 86 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 86 R C 2.259 178.543 176.300 -0.027 0.000 1.119 86 R CA 0.883 56.952 56.100 -0.052 0.000 0.970 86 R CB -0.465 29.817 30.300 -0.029 0.000 0.864 86 R HN 0.358 nan 8.270 nan 0.000 0.440 87 R N 0.679 121.168 120.500 -0.019 0.000 2.096 87 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 87 R C 2.357 178.654 176.300 -0.006 0.000 1.127 87 R CA 0.781 56.879 56.100 -0.003 0.000 0.968 87 R CB -0.570 29.736 30.300 0.010 0.000 0.861 87 R HN 0.263 nan 8.270 nan 0.000 0.440 88 L N 0.835 122.049 121.223 -0.016 0.000 2.141 88 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 88 L C 2.765 179.623 176.870 -0.020 0.000 1.094 88 L CA 1.159 55.989 54.840 -0.017 0.000 0.763 88 L CB -0.413 41.628 42.059 -0.030 0.000 0.908 88 L HN 0.303 nan 8.230 nan 0.000 0.437 89 Q N 0.485 120.269 119.800 -0.026 0.000 2.123 89 Q HA 0.005 4.345 4.340 -0.000 0.000 0.199 89 Q C 0.806 176.806 176.000 -0.001 0.000 0.966 89 Q CA 0.901 56.694 55.803 -0.015 0.000 0.845 89 Q CB 0.227 28.954 28.738 -0.018 0.000 0.907 89 Q HN 0.419 nan 8.270 nan 0.000 0.439 90 G N 1.541 110.341 108.800 0.001 0.000 2.787 90 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.685 90 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.685 90 G C -0.816 174.091 174.900 0.011 0.000 1.437 90 G CA -0.148 44.955 45.100 0.005 0.000 0.872 90 G HN 0.528 nan 8.290 nan 0.000 0.566 91 N N -0.373 118.333 118.700 0.010 0.000 2.381 91 N HA 0.101 4.840 4.740 -0.000 0.000 0.241 91 N C 1.922 177.436 175.510 0.008 0.000 1.279 91 N CA 0.747 53.805 53.050 0.013 0.000 0.896 91 N CB 0.437 38.930 38.487 0.010 0.000 1.118 91 N HN 0.609 nan 8.380 nan 0.000 0.438 92 T N 0.726 115.285 114.554 0.009 0.000 2.788 92 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 92 T C 0.880 175.560 174.700 -0.033 0.000 1.044 92 T CA 0.743 62.836 62.100 -0.012 0.000 1.139 92 T CB -0.236 68.620 68.868 -0.021 0.000 0.867 92 T HN 0.480 nan 8.240 nan 0.000 0.454 93 N N 2.050 120.735 118.700 -0.024 0.000 2.430 93 N HA 0.116 4.856 4.740 -0.000 0.000 0.265 93 N C -2.267 173.228 175.510 -0.024 0.000 1.100 93 N CA -1.989 51.044 53.050 -0.029 0.000 0.961 93 N CB 1.724 40.201 38.487 -0.017 0.000 1.075 93 N HN 0.000 nan 8.380 nan 0.000 0.478 94 P HA 0.000 nan 4.420 nan 0.000 0.234 94 P C 1.052 178.341 177.300 -0.018 0.000 1.167 94 P CA 0.773 63.857 63.100 -0.025 0.000 0.763 94 P CB 0.306 31.986 31.700 -0.033 0.000 0.835 95 L N -2.084 119.129 121.223 -0.016 0.000 2.492 95 L HA 0.100 4.440 4.340 -0.000 0.000 0.223 95 L C 2.020 178.886 176.870 -0.007 0.000 1.132 95 L CA 0.883 55.716 54.840 -0.011 0.000 0.850 95 L CB -0.443 41.610 42.059 -0.010 0.000 0.966 95 L HN -0.004 nan 8.230 nan 0.000 0.454 96 A N -0.921 121.895 122.820 -0.006 0.000 2.074 96 A HA 0.123 4.443 4.320 -0.000 0.000 0.200 96 A C 1.205 178.788 177.584 -0.001 0.000 1.335 96 A CA 0.267 52.303 52.037 -0.002 0.000 0.922 96 A CB 0.019 19.020 19.000 0.001 0.000 0.972 96 A HN 0.287 nan 8.150 nan 0.000 0.475 97 S N 0.781 116.479 115.700 -0.003 0.000 2.549 97 S HA 0.526 4.995 4.470 -0.000 0.000 0.286 97 S C 0.236 174.835 174.600 -0.002 0.000 1.314 97 S CA 0.002 58.200 58.200 -0.002 0.000 1.062 97 S CB 0.793 63.990 63.200 -0.004 0.000 0.865 97 S HN 1.181 nan 8.310 nan 0.000 0.498 98 A N 4.143 126.963 122.820 -0.001 0.000 2.309 98 A HA 0.660 4.980 4.320 -0.000 0.000 0.298 98 A C -2.477 175.106 177.584 -0.002 0.000 1.165 98 A CA -2.191 49.846 52.037 -0.001 0.000 0.821 98 A CB -0.253 18.747 19.000 0.001 0.000 1.102 98 A HN 0.691 nan 8.150 nan 0.000 0.500 99 P HA 0.233 nan 4.420 nan 0.000 0.262 99 P C 1.075 178.374 177.300 -0.002 0.000 1.182 99 P CA 1.943 65.041 63.100 -0.003 0.000 0.761 99 P CB 0.684 32.383 31.700 -0.003 0.000 0.795 100 G N 1.607 110.405 108.800 -0.002 0.000 2.428 100 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.199 100 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.199 100 G C 0.185 175.084 174.900 -0.002 0.000 1.005 100 G CA 0.147 45.246 45.100 -0.002 0.000 0.671 100 G HN 0.757 nan 8.290 nan 0.000 0.485 101 T N -0.311 114.242 114.554 -0.002 0.000 2.928 101 T HA 0.692 5.042 4.350 -0.000 0.000 0.284 101 T C 1.677 176.374 174.700 -0.005 0.000 1.008 101 T CA -0.115 61.983 62.100 -0.003 0.000 1.057 101 T CB 1.953 70.820 68.868 -0.002 0.000 1.018 101 T HN 0.218 nan 8.240 nan 0.000 0.493 102 I N 0.433 120.999 120.570 -0.007 0.000 2.236 102 I HA -0.248 3.922 4.170 -0.000 0.000 0.249 102 I C 2.899 179.014 176.117 -0.004 0.000 1.102 102 I CA 1.552 62.848 61.300 -0.006 0.000 1.365 102 I CB -0.269 37.727 38.000 -0.008 0.000 1.051 102 I HN 0.668 nan 8.210 nan 0.000 0.420 103 R N -0.187 120.312 120.500 -0.002 0.000 2.189 103 R HA 0.065 4.405 4.340 -0.000 0.000 0.203 103 R C 2.318 178.615 176.300 -0.006 0.000 1.012 103 R CA 0.863 56.961 56.100 -0.003 0.000 1.015 103 R CB -0.245 30.055 30.300 -0.000 0.000 0.938 103 R HN 0.395 nan 8.270 nan 0.000 0.472 104 G N 0.749 109.546 108.800 -0.005 0.000 2.464 104 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 104 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 104 G C 0.816 175.712 174.900 -0.006 0.000 1.138 104 G CA 0.516 45.613 45.100 -0.006 0.000 0.793 104 G HN 0.147 nan 8.290 nan 0.000 0.539 105 D N 0.058 120.454 120.400 -0.006 0.000 2.201 105 D HA 0.086 4.726 4.640 -0.000 0.000 0.209 105 D C 2.448 178.744 176.300 -0.007 0.000 0.961 105 D CA 0.545 54.542 54.000 -0.006 0.000 0.861 105 D CB 0.189 40.986 40.800 -0.006 0.000 0.997 105 D HN 0.317 nan 8.370 nan 0.000 0.486 106 L N -0.541 120.678 121.223 -0.007 0.000 2.642 106 L HA 0.393 4.733 4.340 -0.000 0.000 0.233 106 L C 0.758 177.623 176.870 -0.007 0.000 1.077 106 L CA -0.137 54.699 54.840 -0.006 0.000 0.879 106 L CB 0.423 42.478 42.059 -0.006 0.000 1.151 106 L HN -0.165 nan 8.230 nan 0.000 0.495 107 A N 0.310 123.124 122.820 -0.010 0.000 2.312 107 A HA 0.555 4.874 4.320 -0.000 0.000 0.328 107 A C -0.107 177.463 177.584 -0.024 0.000 1.158 107 A CA -0.188 51.839 52.037 -0.016 0.000 0.821 107 A CB 0.829 19.819 19.000 -0.015 0.000 1.170 107 A HN 0.135 nan 8.150 nan 0.000 0.490 108 N N 0.395 119.074 118.700 -0.034 0.000 2.475 108 N HA 0.217 4.957 4.740 -0.000 0.000 0.272 108 N C -1.634 173.843 175.510 -0.055 0.000 1.482 108 N CA -0.054 52.973 53.050 -0.037 0.000 0.863 108 N CB 0.447 38.917 38.487 -0.028 0.000 1.400 108 N HN 0.748 nan 8.380 nan 0.000 0.489 109 D N -0.910 119.446 120.400 -0.074 0.000 2.717 109 D HA 0.225 4.865 4.640 -0.000 0.000 0.223 109 D C 0.509 176.734 176.300 -0.125 0.000 1.240 109 D CA -0.582 53.353 54.000 -0.107 0.000 0.801 109 D CB 1.341 42.055 40.800 -0.144 0.000 1.556 109 D HN -0.068 nan 8.370 nan 0.000 0.462 110 I N 2.218 122.706 120.570 -0.136 0.000 2.394 110 I HA 0.013 4.183 4.170 -0.000 0.000 0.251 110 I C 1.958 177.948 176.117 -0.212 0.000 1.136 110 I CA 1.200 62.410 61.300 -0.150 0.000 1.425 110 I CB 0.066 37.979 38.000 -0.145 0.000 1.079 110 I HN 0.426 nan 8.210 nan 0.000 0.425 111 R N 0.371 120.706 120.500 -0.275 0.000 2.142 111 R HA 0.114 4.454 4.340 -0.000 0.000 0.204 111 R C 0.503 176.487 176.300 -0.527 0.000 1.059 111 R CA 0.183 56.052 56.100 -0.386 0.000 1.055 111 R CB 0.087 30.128 30.300 -0.431 0.000 0.976 111 R HN 0.267 nan 8.270 nan 0.000 0.483 112 E N 2.352 122.225 120.200 -0.546 0.000 1.972 112 E HA 0.003 4.353 4.350 -0.000 0.000 0.292 112 E C -0.752 175.751 176.600 -0.162 0.000 1.193 112 E CA -0.192 55.908 56.400 -0.500 0.000 1.228 112 E CB 0.263 29.716 29.700 -0.412 0.000 1.167 112 E HN 0.419 nan 8.360 nan 0.000 0.479 113 N N 2.395 121.052 118.700 -0.071 0.000 2.282 113 N HA 0.116 4.856 4.740 -0.000 0.000 0.240 113 N C 0.661 176.202 175.510 0.051 0.000 1.182 113 N CA -0.293 52.750 53.050 -0.012 0.000 0.874 113 N CB 0.171 38.643 38.487 -0.024 0.000 1.126 113 N HN 0.353 nan 8.380 nan 0.000 0.516 114 L N -2.053 119.230 121.223 0.099 0.000 3.417 114 L HA -0.294 4.046 4.340 -0.000 0.000 0.368 114 L C 0.038 176.964 176.870 0.094 0.000 0.810 114 L CA 1.767 56.662 54.840 0.091 0.000 3.108 114 L CB -1.047 41.035 42.059 0.040 0.000 0.687 114 L HN 0.456 nan 8.230 nan 0.000 0.756 115 I N -1.080 119.547 120.570 0.095 0.000 2.619 115 I HA 0.489 4.659 4.170 -0.000 0.000 0.292 115 I C -0.541 175.667 176.117 0.152 0.000 1.100 115 I CA -0.657 60.698 61.300 0.092 0.000 1.043 115 I CB 1.850 39.877 38.000 0.045 0.000 1.239 115 I HN 0.176 nan 8.210 nan 0.000 0.420 116 H N 6.437 125.539 119.070 0.054 0.000 2.457 116 H HA 0.854 5.410 4.556 -0.000 0.000 0.335 116 H C -1.333 174.035 175.328 0.067 0.000 1.115 116 H CA -0.294 55.805 56.048 0.084 0.000 1.219 116 H CB 1.813 31.628 29.762 0.089 0.000 1.471 116 H HN 0.707 nan 8.280 nan 0.000 0.491 117 A N 3.644 126.057 122.820 -0.679 0.000 2.359 117 A HA 0.475 4.795 4.320 -0.000 0.000 0.303 117 A C -0.507 176.711 177.584 -0.610 0.000 1.066 117 A CA -0.763 50.953 52.037 -0.534 0.000 0.730 117 A CB 1.022 19.894 19.000 -0.213 0.000 1.211 117 A HN 0.765 nan 8.150 nan 0.000 0.439 118 S N 1.465 116.938 115.700 -0.378 0.000 2.558 118 S HA 0.083 4.553 4.470 -0.000 0.000 0.293 118 S C 0.873 175.448 174.600 -0.041 0.000 1.292 118 S CA 0.737 58.877 58.200 -0.100 0.000 1.063 118 S CB 0.466 63.665 63.200 -0.001 0.000 0.831 118 S HN 0.835 nan 8.310 nan 0.000 0.499 119 D N 0.053 120.474 120.400 0.035 0.000 2.379 119 D HA 0.056 4.696 4.640 -0.000 0.000 0.208 119 D C 0.311 176.632 176.300 0.035 0.000 1.065 119 D CA 0.031 54.057 54.000 0.044 0.000 0.848 119 D CB 0.133 40.987 40.800 0.091 0.000 0.949 119 D HN 0.448 nan 8.370 nan 0.000 0.509 120 S N -1.481 114.239 115.700 0.034 0.000 2.588 120 S HA 0.272 4.742 4.470 -0.000 0.000 0.269 120 S C 0.537 175.154 174.600 0.028 0.000 1.157 120 S CA -0.834 57.384 58.200 0.029 0.000 0.824 120 S CB 1.763 64.981 63.200 0.031 0.000 1.126 120 S HN -0.114 nan 8.310 nan 0.000 0.464 121 E N 0.654 120.869 120.200 0.026 0.000 2.130 121 E HA -0.207 4.142 4.350 -0.000 0.000 0.196 121 E C 0.755 177.374 176.600 0.030 0.000 0.998 121 E CA 1.797 58.214 56.400 0.028 0.000 0.806 121 E CB -0.187 29.528 29.700 0.026 0.000 0.738 121 E HN 0.587 nan 8.360 nan 0.000 0.459 122 D N 0.187 120.603 120.400 0.027 0.000 2.084 122 D HA -0.112 4.528 4.640 -0.000 0.000 0.196 122 D C 2.230 178.548 176.300 0.029 0.000 0.985 122 D CA 1.686 55.701 54.000 0.025 0.000 0.826 122 D CB -0.271 40.539 40.800 0.018 0.000 0.978 122 D HN 0.152 nan 8.370 nan 0.000 0.456 123 S N 0.961 116.680 115.700 0.031 0.000 2.453 123 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 123 S C 2.149 176.781 174.600 0.053 0.000 1.005 123 S CA 0.806 59.026 58.200 0.033 0.000 0.949 123 S CB -0.093 63.130 63.200 0.038 0.000 0.774 123 S HN 0.256 nan 8.310 nan 0.000 0.510 124 A N 1.996 124.850 122.820 0.056 0.000 1.877 124 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 124 A C 2.389 180.028 177.584 0.091 0.000 1.186 124 A CA 1.825 53.906 52.037 0.073 0.000 0.620 124 A CB -1.134 17.898 19.000 0.053 0.000 0.822 124 A HN 0.451 nan 8.150 nan 0.000 0.443 125 V N 0.472 120.428 119.914 0.069 0.000 2.358 125 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 125 V C 2.373 178.514 176.094 0.078 0.000 1.047 125 V CA 2.247 64.590 62.300 0.072 0.000 1.035 125 V CB -0.879 30.974 31.823 0.051 0.000 0.658 125 V HN 0.639 nan 8.190 nan 0.000 0.452 126 D N 0.526 120.960 120.400 0.057 0.000 2.078 126 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 126 D C 2.172 178.509 176.300 0.062 0.000 0.990 126 D CA 1.809 55.833 54.000 0.039 0.000 0.827 126 D CB -0.127 40.680 40.800 0.011 0.000 0.975 126 D HN 0.506 nan 8.370 nan 0.000 0.451 127 E N -0.497 119.756 120.200 0.088 0.000 2.118 127 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 127 E C 2.338 179.151 176.600 0.356 0.000 0.992 127 E CA 0.665 57.182 56.400 0.194 0.000 0.804 127 E CB -0.062 29.767 29.700 0.215 0.000 0.741 127 E HN 0.413 nan 8.360 nan 0.000 0.458 128 I N 0.580 121.325 120.570 0.291 0.000 2.315 128 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 128 I C 2.527 178.845 176.117 0.336 0.000 1.117 128 I CA 1.143 62.665 61.300 0.370 0.000 1.404 128 I CB -0.280 37.871 38.000 0.252 0.000 1.071 128 I HN 0.160 nan 8.210 nan 0.000 0.419 129 S N 1.218 117.032 115.700 0.191 0.000 2.399 129 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 129 S C 1.941 176.586 174.600 0.075 0.000 1.022 129 S CA 0.909 59.186 58.200 0.129 0.000 0.983 129 S CB -0.691 62.551 63.200 0.070 0.000 0.803 129 S HN 0.438 nan 8.310 nan 0.000 0.480 130 I N -0.832 119.740 120.570 0.004 0.000 2.233 130 I HA -0.038 4.132 4.170 -0.000 0.000 0.243 130 I C 2.270 178.192 176.117 -0.325 0.000 1.093 130 I CA 1.229 62.396 61.300 -0.221 0.000 1.380 130 I CB -0.447 37.309 38.000 -0.407 0.000 1.067 130 I HN 0.332 nan 8.210 nan 0.000 0.413 131 W N 0.147 121.422 121.300 -0.042 0.000 2.658 131 W HA 0.073 4.733 4.660 -0.000 0.000 0.263 131 W C 0.148 176.321 176.519 -0.577 0.000 1.274 131 W CA 0.041 57.213 57.345 -0.289 0.000 1.343 131 W CB 0.152 29.397 29.460 -0.359 0.000 1.106 131 W HN -0.107 nan 8.180 nan 0.000 0.615 132 F N 0.271 120.403 119.950 0.304 0.000 2.824 132 F HA 0.359 4.886 4.527 -0.000 0.000 0.375 132 F C -2.036 173.836 175.800 0.120 0.000 1.190 132 F CA -2.453 55.670 58.000 0.205 0.000 1.180 132 F CB -0.252 38.852 39.000 0.173 0.000 1.477 132 F HN -0.439 nan 8.300 nan 0.000 0.542 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.179 63.100 0.131 0.000 0.800 133 P CB 0.000 31.753 31.700 0.089 0.000 0.726