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 2fjy_1_B DATA FIRST_RESID 1 DATA SEQUENCE SQEVMKNLSL NFGKALDEcK KEMTLTDAIN EDFYNFWKEG YEIKNRETGc DATA SEQUENCE AIMcLSTKLN MLDPEGNLHH GNAMEFAKKH GADETMAQQL IDIVHGcEKS DATA SEQUENCE TPANDDKcIW TLGVATcFKA EIHKLNWAPS MDVAVGEILA EV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 Q N 1.832 121.630 119.800 -0.004 0.000 2.297 2 Q HA 0.753 5.094 4.340 0.000 0.000 0.269 2 Q C 0.268 176.264 176.000 -0.006 0.000 1.051 2 Q CA -0.648 55.152 55.803 -0.004 0.000 0.869 2 Q CB 1.299 30.035 28.738 -0.003 0.000 1.346 2 Q HN 0.606 nan 8.270 nan 0.000 0.457 3 E N -0.910 119.288 120.200 -0.003 0.000 4.218 3 E HA 0.149 4.499 4.350 0.000 0.000 0.120 3 E C -0.353 176.249 176.600 0.003 0.000 1.177 3 E CA 0.315 56.715 56.400 -0.001 0.000 0.754 3 E CB -0.425 29.276 29.700 0.003 0.000 1.924 3 E HN 0.723 nan 8.360 nan 0.000 0.458 4 V N 0.151 120.072 119.914 0.011 0.000 5.620 4 V HA -0.235 3.886 4.120 0.000 0.000 0.192 4 V C 0.863 176.969 176.094 0.019 0.000 0.714 4 V CA 1.818 64.131 62.300 0.022 0.000 0.544 4 V CB -2.082 29.758 31.823 0.028 0.000 0.189 4 V HN 0.715 nan 8.190 nan 0.000 0.450 5 M N 0.262 119.868 119.600 0.010 0.000 2.304 5 M HA 0.198 4.678 4.480 0.000 0.000 0.281 5 M C 1.439 177.746 176.300 0.011 0.000 1.014 5 M CA -0.051 55.246 55.300 -0.004 0.000 1.054 5 M CB 0.291 32.874 32.600 -0.028 0.000 1.551 5 M HN 0.869 nan 8.290 nan 0.000 0.548 6 K N 1.822 122.237 120.400 0.024 0.000 2.370 6 K HA -0.176 4.144 4.320 0.000 0.000 0.263 6 K C -0.424 176.210 176.600 0.057 0.000 0.983 6 K CA 0.498 56.805 56.287 0.034 0.000 0.873 6 K CB -0.778 31.742 32.500 0.034 0.000 0.979 6 K HN 0.229 nan 8.250 nan 0.000 0.529 7 N N 1.172 119.906 118.700 0.057 0.000 2.380 7 N HA -0.020 4.720 4.740 0.000 0.000 0.292 7 N C -0.225 175.358 175.510 0.122 0.000 1.302 7 N CA 0.340 53.435 53.050 0.075 0.000 1.007 7 N CB -0.493 38.027 38.487 0.054 0.000 1.408 7 N HN 0.568 nan 8.380 nan 0.000 0.487 8 L N 2.685 124.008 121.223 0.167 0.000 3.191 8 L HA -0.182 4.158 4.340 0.000 0.000 0.509 8 L C 0.930 177.930 176.870 0.216 0.000 1.270 8 L CA 0.361 55.360 54.840 0.264 0.000 0.924 8 L CB -2.035 40.220 42.059 0.327 0.000 1.935 8 L HN 0.620 nan 8.230 nan 0.000 0.650 9 S N 0.261 116.069 115.700 0.179 0.000 2.465 9 S HA -0.000 4.470 4.470 0.000 0.000 0.241 9 S C 0.996 175.673 174.600 0.129 0.000 1.000 9 S CA 0.571 58.859 58.200 0.146 0.000 0.964 9 S CB -0.065 63.227 63.200 0.153 0.000 0.763 9 S HN 0.437 nan 8.310 nan 0.000 0.512 10 L N 2.906 124.198 121.223 0.115 0.000 2.319 10 L HA 0.316 4.656 4.340 0.000 0.000 0.280 10 L C -0.386 176.333 176.870 -0.252 0.000 1.099 10 L CA -0.692 54.068 54.840 -0.133 0.000 0.828 10 L CB 0.604 42.496 42.059 -0.279 0.000 1.150 10 L HN 0.180 nan 8.230 nan 0.000 0.442 11 N N 3.793 122.326 118.700 -0.278 0.000 2.414 11 N HA 0.178 4.918 4.740 0.000 0.000 0.256 11 N C 0.027 175.373 175.510 -0.273 0.000 1.029 11 N CA -0.040 52.930 53.050 -0.134 0.000 0.948 11 N CB 1.083 39.541 38.487 -0.047 0.000 1.102 11 N HN 0.430 nan 8.380 nan 0.000 0.496 12 F N -0.181 119.846 119.950 0.128 0.000 2.717 12 F HA 0.249 4.777 4.527 0.001 0.000 0.297 12 F C 2.218 178.051 175.800 0.055 0.000 1.113 12 F CA -0.411 57.614 58.000 0.041 0.000 1.319 12 F CB 0.043 39.022 39.000 -0.036 0.000 1.097 12 F HN 0.518 nan 8.300 nan 0.000 0.595 13 G N 1.247 110.209 108.800 0.270 0.000 2.672 13 G HA2 -0.294 3.666 3.960 0.000 0.000 0.218 13 G HA3 -0.294 3.666 3.960 0.000 0.000 0.218 13 G C 1.941 176.909 174.900 0.113 0.000 1.238 13 G CA 1.029 46.247 45.100 0.197 0.000 0.791 13 G HN 0.086 nan 8.290 nan 0.000 0.606 14 K N 0.648 121.091 120.400 0.070 0.000 1.987 14 K HA -0.129 4.191 4.320 0.000 0.000 0.216 14 K C 3.033 179.649 176.600 0.026 0.000 1.051 14 K CA 1.457 57.767 56.287 0.037 0.000 0.942 14 K CB -0.910 31.600 32.500 0.017 0.000 0.722 14 K HN 0.267 nan 8.250 nan 0.000 0.444 15 A N 1.590 124.418 122.820 0.014 0.000 1.917 15 A HA -0.187 4.133 4.320 0.000 0.000 0.219 15 A C 2.348 179.919 177.584 -0.022 0.000 1.182 15 A CA 1.513 53.544 52.037 -0.011 0.000 0.633 15 A CB -0.676 18.310 19.000 -0.024 0.000 0.819 15 A HN 0.246 nan 8.150 nan 0.000 0.448 16 L N -0.982 120.235 121.223 -0.010 0.000 2.027 16 L HA -0.189 4.151 4.340 0.000 0.000 0.206 16 L C 2.473 179.341 176.870 -0.003 0.000 1.074 16 L CA 2.024 56.841 54.840 -0.039 0.000 0.745 16 L CB -0.558 41.495 42.059 -0.009 0.000 0.898 16 L HN 0.543 nan 8.230 nan 0.000 0.433 17 D N -0.215 120.201 120.400 0.027 0.000 2.144 17 D HA -0.254 4.386 4.640 0.000 0.000 0.200 17 D C 2.075 178.382 176.300 0.012 0.000 0.978 17 D CA 1.139 55.155 54.000 0.027 0.000 0.833 17 D CB 0.162 40.985 40.800 0.039 0.000 0.961 17 D HN 0.234 nan 8.370 nan 0.000 0.470 18 E N -0.883 119.320 120.200 0.005 0.000 2.077 18 E HA -0.167 4.183 4.350 0.000 0.000 0.193 18 E C 1.859 178.453 176.600 -0.010 0.000 0.989 18 E CA 1.059 57.457 56.400 -0.003 0.000 0.800 18 E CB -0.098 29.599 29.700 -0.005 0.000 0.746 18 E HN 0.374 nan 8.360 nan 0.000 0.452 19 c N 0.775 119.362 118.600 -0.021 0.000 2.446 19 c HA -0.053 4.517 4.570 0.000 0.000 0.277 19 c C 2.432 176.511 174.090 -0.018 0.000 1.275 19 c CA 0.632 56.944 56.329 -0.028 0.000 1.727 19 c CB -0.657 41.820 42.510 -0.055 0.000 2.010 19 c HN 0.439 nan 8.230 nan 0.000 0.486 20 K N 1.063 121.457 120.400 -0.010 0.000 2.034 20 K HA -0.232 4.088 4.320 0.000 0.000 0.214 20 K C 2.039 178.640 176.600 0.001 0.000 1.051 20 K CA 1.763 58.050 56.287 0.000 0.000 0.931 20 K CB -0.202 32.305 32.500 0.012 0.000 0.715 20 K HN 0.541 nan 8.250 nan 0.000 0.446 21 K N 0.918 121.319 120.400 0.002 0.000 1.991 21 K HA -0.200 4.120 4.320 0.000 0.000 0.212 21 K C 2.195 178.794 176.600 -0.002 0.000 1.049 21 K CA 1.863 58.151 56.287 0.002 0.000 0.932 21 K CB -0.154 32.347 32.500 0.002 0.000 0.717 21 K HN 0.236 nan 8.250 nan 0.000 0.441 22 E N 0.402 120.599 120.200 -0.005 0.000 2.051 22 E HA -0.120 4.231 4.350 0.000 0.000 0.192 22 E C 1.615 178.211 176.600 -0.007 0.000 0.991 22 E CA 1.149 57.545 56.400 -0.007 0.000 0.799 22 E CB 0.028 29.721 29.700 -0.011 0.000 0.748 22 E HN 0.297 nan 8.360 nan 0.000 0.449 23 M N 0.860 120.455 119.600 -0.008 0.000 2.493 23 M HA 0.050 4.530 4.480 0.000 0.000 0.244 23 M C -0.060 176.238 176.300 -0.003 0.000 1.182 23 M CA 0.246 55.542 55.300 -0.006 0.000 0.981 23 M CB 0.070 32.664 32.600 -0.009 0.000 1.551 23 M HN 0.027 nan 8.290 nan 0.000 0.476 24 T N 0.099 114.653 114.554 -0.001 0.000 3.361 24 T HA -0.183 4.168 4.350 0.000 0.000 0.417 24 T C -0.418 174.284 174.700 0.004 0.000 0.769 24 T CA 0.489 62.590 62.100 0.002 0.000 2.085 24 T CB -2.340 66.529 68.868 0.002 0.000 1.689 24 T HN 0.435 nan 8.240 nan 0.000 0.639 25 L N 1.740 122.966 121.223 0.005 0.000 2.325 25 L HA 0.631 4.971 4.340 0.000 0.000 0.278 25 L C 1.523 178.401 176.870 0.014 0.000 1.023 25 L CA -0.871 53.974 54.840 0.008 0.000 0.811 25 L CB 1.769 43.831 42.059 0.004 0.000 1.249 25 L HN 0.665 nan 8.230 nan 0.000 0.431 26 T N -2.967 111.598 114.554 0.017 0.000 2.726 26 T HA 0.038 4.388 4.350 0.000 0.000 0.294 26 T C 0.662 175.380 174.700 0.030 0.000 1.013 26 T CA -0.621 61.492 62.100 0.022 0.000 0.996 26 T CB 0.658 69.540 68.868 0.023 0.000 1.016 26 T HN 0.510 nan 8.240 nan 0.000 0.529 27 D N 0.265 120.686 120.400 0.034 0.000 2.350 27 D HA 0.036 4.677 4.640 0.000 0.000 0.216 27 D C 2.200 178.536 176.300 0.059 0.000 0.968 27 D CA 1.070 55.097 54.000 0.046 0.000 0.894 27 D CB -0.738 40.088 40.800 0.042 0.000 0.909 27 D HN 0.717 nan 8.370 nan 0.000 0.520 28 A N 1.192 124.045 122.820 0.054 0.000 2.024 28 A HA -0.165 4.156 4.320 0.000 0.000 0.220 28 A C 2.173 179.809 177.584 0.087 0.000 1.164 28 A CA 0.994 53.070 52.037 0.065 0.000 0.643 28 A CB -0.862 18.169 19.000 0.051 0.000 0.806 28 A HN 0.454 nan 8.150 nan 0.000 0.451 29 I N -3.210 117.407 120.570 0.078 0.000 3.083 29 I HA -0.076 4.094 4.170 0.000 0.000 0.273 29 I C 1.233 177.440 176.117 0.151 0.000 1.297 29 I CA 1.273 62.630 61.300 0.094 0.000 1.452 29 I CB -0.354 37.676 38.000 0.051 0.000 1.078 29 I HN 0.052 nan 8.210 nan 0.000 0.484 30 N N 1.313 120.109 118.700 0.159 0.000 2.446 30 N HA -0.048 4.692 4.740 0.000 0.000 0.179 30 N C 1.438 177.156 175.510 0.346 0.000 1.054 30 N CA 0.928 54.118 53.050 0.233 0.000 0.905 30 N CB 0.135 38.721 38.487 0.166 0.000 0.973 30 N HN 0.649 nan 8.380 nan 0.000 0.448 31 E N -0.063 120.297 120.200 0.266 0.000 2.290 31 E HA 0.012 4.362 4.350 0.000 0.000 0.199 31 E C 0.529 177.299 176.600 0.283 0.000 0.912 31 E CA 0.043 56.610 56.400 0.278 0.000 0.924 31 E CB 0.325 30.123 29.700 0.163 0.000 0.901 31 E HN 0.115 nan 8.360 nan 0.000 0.487 32 D N 0.866 121.392 120.400 0.210 0.000 2.178 32 D HA -0.164 4.476 4.640 0.000 0.000 0.201 32 D C 1.558 177.945 176.300 0.145 0.000 0.980 32 D CA 0.755 54.853 54.000 0.164 0.000 0.842 32 D CB -0.210 40.663 40.800 0.121 0.000 0.948 32 D HN 0.112 nan 8.370 nan 0.000 0.472 33 F N 0.226 120.184 119.950 0.013 0.000 2.146 33 F HA -0.205 4.322 4.527 0.000 0.000 0.298 33 F C 1.861 177.634 175.800 -0.046 0.000 1.096 33 F CA 1.256 59.182 58.000 -0.123 0.000 1.275 33 F CB -0.434 38.397 39.000 -0.283 0.000 1.008 33 F HN -0.067 nan 8.300 nan 0.000 0.480 34 Y N 0.671 120.939 120.300 -0.054 0.000 2.184 34 Y HA -0.128 4.422 4.550 0.000 0.000 0.290 34 Y C 2.340 178.200 175.900 -0.067 0.000 1.129 34 Y CA 1.533 59.568 58.100 -0.108 0.000 1.144 34 Y CB -0.949 37.531 38.460 0.034 0.000 0.995 34 Y HN 0.031 nan 8.280 nan 0.000 0.513 35 N N -0.057 118.711 118.700 0.112 0.000 2.443 35 N HA -0.180 4.560 4.740 0.000 0.000 0.184 35 N C 1.586 177.000 175.510 -0.159 0.000 1.037 35 N CA 0.834 53.843 53.050 -0.068 0.000 0.896 35 N CB -0.645 37.887 38.487 0.074 0.000 0.959 35 N HN 0.368 nan 8.380 nan 0.000 0.442 36 F N -0.245 119.495 119.950 -0.350 0.000 2.293 36 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 36 F C 1.098 176.509 175.800 -0.648 0.000 1.086 36 F CA 0.933 58.609 58.000 -0.541 0.000 1.375 36 F CB -0.104 38.417 39.000 -0.798 0.000 1.045 36 F HN -0.025 nan 8.300 nan 0.000 0.516 37 W N 1.246 122.440 121.300 -0.176 0.000 3.290 37 W HA 0.211 4.872 4.660 0.001 0.000 0.287 37 W C 0.870 177.225 176.519 -0.273 0.000 1.288 37 W CA -0.511 56.701 57.345 -0.221 0.000 1.725 37 W CB -0.290 29.084 29.460 -0.143 0.000 1.103 37 W HN -0.303 nan 8.180 nan 0.000 0.670 38 K N 1.537 121.779 120.400 -0.264 0.000 2.202 38 K HA 0.080 4.400 4.320 0.000 0.000 0.264 38 K C 0.107 176.586 176.600 -0.202 0.000 1.010 38 K CA -0.405 55.660 56.287 -0.370 0.000 0.940 38 K CB 0.654 32.604 32.500 -0.916 0.000 0.983 38 K HN -0.278 nan 8.250 nan 0.000 0.475 39 E N 1.004 121.169 120.200 -0.058 0.000 2.415 39 E HA 0.116 4.466 4.350 0.000 0.000 0.263 39 E C 0.614 177.283 176.600 0.115 0.000 0.995 39 E CA 1.341 57.754 56.400 0.021 0.000 0.915 39 E CB 0.651 30.378 29.700 0.046 0.000 0.951 39 E HN 0.781 nan 8.360 nan 0.000 0.449 40 G N 2.536 111.353 108.800 0.028 0.000 2.160 40 G HA2 -0.321 3.639 3.960 0.000 0.000 0.251 40 G HA3 -0.321 3.639 3.960 0.000 0.000 0.251 40 G C -0.393 174.541 174.900 0.056 0.000 1.008 40 G CA -0.017 45.091 45.100 0.013 0.000 0.724 40 G HN 0.489 nan 8.290 nan 0.000 0.514 41 Y N 0.178 120.372 120.300 -0.176 0.000 2.331 41 Y HA 0.539 5.089 4.550 0.000 0.000 0.338 41 Y C 0.461 176.193 175.900 -0.279 0.000 0.992 41 Y CA -0.861 57.125 58.100 -0.190 0.000 1.121 41 Y CB 1.435 39.785 38.460 -0.185 0.000 1.184 41 Y HN 0.035 nan 8.280 nan 0.000 0.469 42 E N 5.340 125.479 120.200 -0.102 0.000 2.141 42 E HA 0.347 4.697 4.350 0.000 0.000 0.259 42 E C -1.130 175.425 176.600 -0.074 0.000 0.883 42 E CA -0.404 55.908 56.400 -0.147 0.000 0.744 42 E CB 1.450 31.079 29.700 -0.118 0.000 1.150 42 E HN 0.645 nan 8.360 nan 0.000 0.420 43 I N 3.181 123.728 120.570 -0.038 0.000 2.336 43 I HA 0.193 4.363 4.170 0.000 0.000 0.292 43 I C 0.953 177.139 176.117 0.115 0.000 0.991 43 I CA -0.271 61.082 61.300 0.089 0.000 1.227 43 I CB 1.260 39.386 38.000 0.211 0.000 1.366 43 I HN 0.190 nan 8.210 nan 0.000 0.466 44 K N 3.175 123.611 120.400 0.060 0.000 2.358 44 K HA 0.198 4.518 4.320 0.000 0.000 0.200 44 K C -0.231 176.390 176.600 0.034 0.000 1.030 44 K CA -0.105 56.209 56.287 0.044 0.000 1.097 44 K CB 0.180 32.691 32.500 0.018 0.000 0.862 44 K HN 0.449 nan 8.250 nan 0.000 0.534 45 N N 1.586 120.308 118.700 0.037 0.000 2.452 45 N HA 0.031 4.771 4.740 0.000 0.000 0.266 45 N C 0.571 176.083 175.510 0.005 0.000 1.175 45 N CA 0.184 53.248 53.050 0.022 0.000 0.945 45 N CB 0.896 39.399 38.487 0.028 0.000 1.063 45 N HN 0.056 nan 8.380 nan 0.000 0.472 46 R N 1.940 122.443 120.500 0.006 0.000 2.134 46 R HA -0.260 4.080 4.340 0.000 0.000 0.248 46 R C 1.309 177.602 176.300 -0.012 0.000 1.143 46 R CA 1.595 57.696 56.100 0.000 0.000 0.957 46 R CB -0.147 30.159 30.300 0.011 0.000 0.867 46 R HN 0.558 nan 8.270 nan 0.000 0.441 47 E N -0.082 120.116 120.200 -0.004 0.000 2.114 47 E HA -0.182 4.168 4.350 0.000 0.000 0.199 47 E C 1.889 178.475 176.600 -0.024 0.000 1.008 47 E CA 2.037 58.434 56.400 -0.005 0.000 0.810 47 E CB -0.116 29.589 29.700 0.009 0.000 0.739 47 E HN 0.274 nan 8.360 nan 0.000 0.456 48 T N -0.897 113.631 114.554 -0.043 0.000 2.867 48 T HA -0.088 4.262 4.350 0.000 0.000 0.268 48 T C 1.702 176.302 174.700 -0.167 0.000 1.057 48 T CA 1.038 63.080 62.100 -0.096 0.000 1.136 48 T CB -0.571 68.208 68.868 -0.150 0.000 0.874 48 T HN 0.413 nan 8.240 nan 0.000 0.466 49 G N 0.473 109.186 108.800 -0.145 0.000 2.446 49 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 49 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 49 G C 1.898 176.768 174.900 -0.050 0.000 1.168 49 G CA 1.116 46.149 45.100 -0.111 0.000 0.771 49 G HN 0.535 nan 8.290 nan 0.000 0.551 50 c N 0.844 119.426 118.600 -0.030 0.000 2.429 50 c HA 0.169 4.739 4.570 0.000 0.000 0.277 50 c C 3.552 177.623 174.090 -0.032 0.000 1.262 50 c CA 0.809 57.129 56.329 -0.015 0.000 1.733 50 c CB -1.018 41.486 42.510 -0.010 0.000 2.010 50 c HN 0.590 nan 8.230 nan 0.000 0.483 51 A N 0.648 123.438 122.820 -0.050 0.000 1.892 51 A HA -0.188 4.133 4.320 0.000 0.000 0.218 51 A C 2.010 179.531 177.584 -0.106 0.000 1.188 51 A CA 1.946 53.927 52.037 -0.093 0.000 0.631 51 A CB -0.654 18.288 19.000 -0.097 0.000 0.822 51 A HN 0.611 nan 8.150 nan 0.000 0.447 52 I N -1.003 119.542 120.570 -0.043 0.000 2.142 52 I HA -0.303 3.867 4.170 0.000 0.000 0.240 52 I C 2.766 178.891 176.117 0.014 0.000 1.078 52 I CA 2.005 63.319 61.300 0.024 0.000 1.343 52 I CB -0.348 37.660 38.000 0.013 0.000 1.046 52 I HN 0.529 nan 8.210 nan 0.000 0.405 53 M N 0.148 119.756 119.600 0.013 0.000 2.108 53 M HA -0.293 4.188 4.480 0.000 0.000 0.261 53 M C 2.627 178.935 176.300 0.014 0.000 1.066 53 M CA 2.086 57.409 55.300 0.039 0.000 1.107 53 M CB -0.288 32.346 32.600 0.057 0.000 1.356 53 M HN 0.517 nan 8.290 nan 0.000 0.406 54 c N 0.791 119.382 118.600 -0.014 0.000 2.476 54 c HA -0.035 4.536 4.570 0.000 0.000 0.278 54 c C 2.553 176.620 174.090 -0.038 0.000 1.274 54 c CA 0.607 56.920 56.329 -0.027 0.000 1.713 54 c CB -1.229 41.257 42.510 -0.039 0.000 2.039 54 c HN 0.698 nan 8.230 nan 0.000 0.484 55 L N 2.191 123.373 121.223 -0.068 0.000 2.129 55 L HA -0.154 4.186 4.340 0.000 0.000 0.212 55 L C 2.870 179.734 176.870 -0.010 0.000 1.087 55 L CA 2.047 56.852 54.840 -0.058 0.000 0.757 55 L CB -0.884 41.110 42.059 -0.108 0.000 0.896 55 L HN 0.634 nan 8.230 nan 0.000 0.434 56 S N -0.878 114.831 115.700 0.015 0.000 2.420 56 S HA -0.194 4.277 4.470 0.000 0.000 0.237 56 S C 1.776 176.394 174.600 0.030 0.000 1.023 56 S CA 1.567 59.791 58.200 0.041 0.000 0.991 56 S CB -0.939 62.306 63.200 0.075 0.000 0.792 56 S HN 0.610 nan 8.310 nan 0.000 0.488 57 T N -1.743 112.811 114.554 0.001 0.000 3.235 57 T HA 0.382 4.732 4.350 0.000 0.000 0.251 57 T C 0.398 175.088 174.700 -0.017 0.000 1.060 57 T CA -0.454 61.637 62.100 -0.014 0.000 0.949 57 T CB -0.291 68.562 68.868 -0.025 0.000 1.020 57 T HN 0.452 nan 8.240 nan 0.000 0.564 58 K N 0.635 121.023 120.400 -0.020 0.000 3.278 58 K HA 0.410 4.730 4.320 0.000 0.000 0.200 58 K C 0.698 177.270 176.600 -0.046 0.000 1.107 58 K CA -0.163 56.106 56.287 -0.030 0.000 0.923 58 K CB 0.516 32.994 32.500 -0.036 0.000 0.787 58 K HN 0.180 nan 8.250 nan 0.000 0.481 59 L N 0.633 121.833 121.223 -0.038 0.000 2.141 59 L HA -0.188 4.152 4.340 0.000 0.000 0.209 59 L C 1.470 178.285 176.870 -0.091 0.000 1.094 59 L CA 1.412 56.204 54.840 -0.080 0.000 0.763 59 L CB -0.455 41.574 42.059 -0.051 0.000 0.908 59 L HN 0.467 nan 8.230 nan 0.000 0.437 60 N N -0.224 118.455 118.700 -0.035 0.000 2.520 60 N HA -0.178 4.562 4.740 0.000 0.000 0.185 60 N C 1.510 176.992 175.510 -0.047 0.000 1.068 60 N CA 1.119 54.156 53.050 -0.021 0.000 0.911 60 N CB -0.268 38.230 38.487 0.019 0.000 0.961 60 N HN 0.373 nan 8.380 nan 0.000 0.446 61 M N -0.445 119.113 119.600 -0.069 0.000 2.534 61 M HA 0.211 4.691 4.480 0.000 0.000 0.263 61 M C 1.340 177.564 176.300 -0.126 0.000 1.152 61 M CA 0.491 55.746 55.300 -0.075 0.000 1.145 61 M CB 0.043 32.606 32.600 -0.062 0.000 1.333 61 M HN 0.097 nan 8.290 nan 0.000 0.477 62 L N 0.478 121.586 121.223 -0.192 0.000 2.209 62 L HA -0.047 4.293 4.340 0.000 0.000 0.207 62 L C 0.218 176.932 176.870 -0.259 0.000 1.094 62 L CA 0.386 55.026 54.840 -0.332 0.000 0.790 62 L CB -0.799 40.990 42.059 -0.450 0.000 0.932 62 L HN 0.311 nan 8.230 nan 0.000 0.447 63 D N 0.475 120.768 120.400 -0.178 0.000 2.441 63 D HA 0.106 4.746 4.640 0.000 0.000 0.221 63 D C -1.747 174.536 176.300 -0.028 0.000 1.156 63 D CA -2.391 51.559 54.000 -0.083 0.000 0.896 63 D CB 0.600 41.313 40.800 -0.144 0.000 1.028 63 D HN 0.024 nan 8.370 nan 0.000 0.509 64 P HA -0.150 nan 4.420 nan 0.000 0.225 64 P C 0.854 178.170 177.300 0.026 0.000 1.148 64 P CA 0.856 63.963 63.100 0.011 0.000 0.779 64 P CB 0.495 32.208 31.700 0.020 0.000 0.780 65 E N -0.321 119.907 120.200 0.046 0.000 2.476 65 E HA 0.245 4.595 4.350 0.000 0.000 0.199 65 E C 1.080 177.702 176.600 0.037 0.000 1.021 65 E CA 0.554 56.982 56.400 0.047 0.000 0.907 65 E CB -0.597 29.141 29.700 0.064 0.000 0.974 65 E HN 0.140 nan 8.360 nan 0.000 0.489 66 G N 1.010 109.814 108.800 0.007 0.000 2.225 66 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 66 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 66 G C 0.363 175.211 174.900 -0.086 0.000 1.060 66 G CA 0.501 45.591 45.100 -0.017 0.000 0.833 66 G HN 0.446 nan 8.290 nan 0.000 0.498 67 N N -1.214 117.405 118.700 -0.135 0.000 2.220 67 N HA 0.224 4.964 4.740 0.000 0.000 0.195 67 N C 0.491 175.724 175.510 -0.461 0.000 1.123 67 N CA -0.450 52.488 53.050 -0.186 0.000 0.874 67 N CB 0.608 39.136 38.487 0.068 0.000 0.995 67 N HN 0.318 nan 8.380 nan 0.000 0.498 68 L N 2.880 123.767 121.223 -0.560 0.000 2.312 68 L HA 0.194 4.534 4.340 0.000 0.000 0.287 68 L C -0.858 175.664 176.870 -0.580 0.000 1.091 68 L CA -0.172 54.289 54.840 -0.630 0.000 0.846 68 L CB -0.453 41.168 42.059 -0.729 0.000 1.219 68 L HN 0.122 nan 8.230 nan 0.000 0.439 69 H N 2.019 121.028 119.070 -0.101 0.000 2.771 69 H HA 0.269 4.825 4.556 0.000 0.000 0.367 69 H C -0.896 174.415 175.328 -0.028 0.000 1.172 69 H CA -0.893 55.133 56.048 -0.037 0.000 1.186 69 H CB 1.224 30.985 29.762 -0.002 0.000 1.790 69 H HN 0.517 nan 8.280 nan 0.000 0.556 70 H N -0.166 118.957 119.070 0.088 0.000 2.899 70 H HA 0.254 4.810 4.556 0.000 0.000 0.303 70 H C 1.181 176.545 175.328 0.061 0.000 1.042 70 H CA 1.315 57.388 56.048 0.042 0.000 1.479 70 H CB -0.045 29.736 29.762 0.033 0.000 1.493 70 H HN 0.997 nan 8.280 nan 0.000 0.534 71 G N 4.163 112.751 108.800 -0.354 0.000 2.155 71 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 71 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 71 G C 0.147 175.039 174.900 -0.014 0.000 0.983 71 G CA 0.459 45.464 45.100 -0.158 0.000 0.676 71 G HN 0.827 nan 8.290 nan 0.000 0.528 72 N N -0.852 117.855 118.700 0.011 0.000 2.785 72 N HA 0.584 5.324 4.740 0.000 0.000 0.224 72 N C 0.141 175.695 175.510 0.073 0.000 1.448 72 N CA 0.597 53.690 53.050 0.073 0.000 0.748 72 N CB 0.467 39.033 38.487 0.131 0.000 1.385 72 N HN 0.766 nan 8.380 nan 0.000 0.538 73 A N 1.661 124.508 122.820 0.045 0.000 2.568 73 A HA 0.234 4.555 4.320 0.000 0.000 0.287 73 A C 1.238 178.901 177.584 0.131 0.000 0.967 73 A CA -0.226 51.846 52.037 0.057 0.000 1.004 73 A CB -0.055 18.939 19.000 -0.010 0.000 1.233 73 A HN 0.365 nan 8.150 nan 0.000 0.513 74 M N -0.250 119.406 119.600 0.094 0.000 2.279 74 M HA -0.061 4.419 4.480 0.000 0.000 0.264 74 M C 1.573 177.920 176.300 0.077 0.000 1.062 74 M CA 1.265 56.611 55.300 0.077 0.000 1.099 74 M CB -0.696 31.934 32.600 0.051 0.000 1.394 74 M HN 0.413 nan 8.290 nan 0.000 0.426 75 E N -0.565 119.692 120.200 0.094 0.000 2.122 75 E HA -0.063 4.288 4.350 0.000 0.000 0.190 75 E C 1.808 178.479 176.600 0.119 0.000 0.977 75 E CA 0.658 57.109 56.400 0.085 0.000 0.820 75 E CB -0.291 29.459 29.700 0.083 0.000 0.770 75 E HN 0.523 nan 8.360 nan 0.000 0.462 76 F N 1.212 121.161 119.950 -0.002 0.000 2.206 76 F HA -0.025 4.502 4.527 0.000 0.000 0.298 76 F C 2.006 177.859 175.800 0.089 0.000 1.090 76 F CA 1.374 59.385 58.000 0.018 0.000 1.323 76 F CB -0.212 38.723 39.000 -0.109 0.000 1.028 76 F HN -0.039 nan 8.300 nan 0.000 0.492 77 A N 0.696 123.517 122.820 0.001 0.000 1.877 77 A HA -0.202 4.118 4.320 0.000 0.000 0.216 77 A C 2.175 179.714 177.584 -0.074 0.000 1.186 77 A CA 1.946 53.940 52.037 -0.072 0.000 0.620 77 A CB -0.860 18.187 19.000 0.078 0.000 0.822 77 A HN 0.403 nan 8.150 nan 0.000 0.443 78 K N 0.301 120.681 120.400 -0.034 0.000 2.057 78 K HA -0.078 4.242 4.320 0.000 0.000 0.207 78 K C 1.745 178.307 176.600 -0.064 0.000 1.049 78 K CA 1.778 58.036 56.287 -0.047 0.000 0.931 78 K CB -0.212 32.273 32.500 -0.025 0.000 0.714 78 K HN 0.439 nan 8.250 nan 0.000 0.440 79 K N -0.754 119.613 120.400 -0.054 0.000 2.504 79 K HA -0.078 4.243 4.320 0.000 0.000 0.195 79 K C 0.308 176.751 176.600 -0.261 0.000 1.036 79 K CA 0.724 56.945 56.287 -0.110 0.000 0.984 79 K CB -0.047 32.412 32.500 -0.069 0.000 0.788 79 K HN 0.295 nan 8.250 nan 0.000 0.488 80 H N -0.927 117.971 119.070 -0.287 0.000 2.472 80 H HA 0.180 4.736 4.556 0.000 0.000 0.287 80 H C 0.689 175.928 175.328 -0.147 0.000 1.112 80 H CA 0.267 56.151 56.048 -0.274 0.000 1.021 80 H CB 0.828 30.285 29.762 -0.507 0.000 1.635 80 H HN 0.305 nan 8.280 nan 0.000 0.559 81 G N 0.117 108.874 108.800 -0.072 0.000 2.148 81 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 81 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 81 G C 0.225 175.065 174.900 -0.099 0.000 0.981 81 G CA 0.239 45.304 45.100 -0.058 0.000 0.670 81 G HN 0.717 nan 8.290 nan 0.000 0.528 82 A N 0.311 123.064 122.820 -0.113 0.000 2.343 82 A HA 0.699 5.019 4.320 0.000 0.000 0.308 82 A C 0.156 177.632 177.584 -0.181 0.000 1.092 82 A CA 0.247 52.147 52.037 -0.228 0.000 0.751 82 A CB 1.089 20.004 19.000 -0.143 0.000 1.203 82 A HN 0.617 nan 8.150 nan 0.000 0.452 83 D N 1.330 121.594 120.400 -0.226 0.000 2.376 83 D HA 0.139 4.779 4.640 0.000 0.000 0.268 83 D C 0.707 176.938 176.300 -0.116 0.000 1.252 83 D CA -0.030 53.885 54.000 -0.142 0.000 1.041 83 D CB 0.378 41.093 40.800 -0.141 0.000 1.109 83 D HN 0.498 nan 8.370 nan 0.000 0.552 84 E N -1.377 118.778 120.200 -0.074 0.000 2.158 84 E HA -0.071 4.279 4.350 0.000 0.000 0.191 84 E C 1.881 178.461 176.600 -0.033 0.000 0.982 84 E CA 0.983 57.363 56.400 -0.034 0.000 0.823 84 E CB -0.127 29.564 29.700 -0.015 0.000 0.766 84 E HN 0.479 nan 8.360 nan 0.000 0.468 85 T N 1.352 115.870 114.554 -0.061 0.000 2.812 85 T HA -0.107 4.244 4.350 0.000 0.000 0.264 85 T C 1.970 176.640 174.700 -0.049 0.000 1.042 85 T CA 1.011 63.084 62.100 -0.045 0.000 1.140 85 T CB -0.087 68.746 68.868 -0.058 0.000 0.870 85 T HN 0.079 nan 8.240 nan 0.000 0.445 86 M N 1.298 120.790 119.600 -0.179 0.000 2.065 86 M HA -0.071 4.409 4.480 0.000 0.000 0.259 86 M C 2.845 179.187 176.300 0.070 0.000 1.069 86 M CA 1.804 56.933 55.300 -0.286 0.000 1.110 86 M CB -0.594 31.411 32.600 -0.992 0.000 1.328 86 M HN 0.295 nan 8.290 nan 0.000 0.405 87 A N -0.251 122.583 122.820 0.022 0.000 1.892 87 A HA -0.280 4.041 4.320 0.000 0.000 0.218 87 A C 2.053 179.711 177.584 0.125 0.000 1.188 87 A CA 2.215 54.323 52.037 0.117 0.000 0.631 87 A CB -0.884 18.159 19.000 0.071 0.000 0.822 87 A HN 0.507 nan 8.150 nan 0.000 0.447 88 Q N -1.088 118.761 119.800 0.081 0.000 2.226 88 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 88 Q C 2.046 178.103 176.000 0.094 0.000 0.975 88 Q CA 1.715 57.560 55.803 0.070 0.000 0.866 88 Q CB -0.216 28.554 28.738 0.053 0.000 0.915 88 Q HN 0.610 nan 8.270 nan 0.000 0.440 89 Q N -0.384 119.505 119.800 0.148 0.000 2.123 89 Q HA -0.008 4.332 4.340 0.000 0.000 0.199 89 Q C 2.051 178.153 176.000 0.170 0.000 0.966 89 Q CA 1.032 56.938 55.803 0.171 0.000 0.845 89 Q CB -0.242 28.653 28.738 0.262 0.000 0.907 89 Q HN 0.429 nan 8.270 nan 0.000 0.439 90 L N -0.341 121.017 121.223 0.225 0.000 2.056 90 L HA -0.113 4.228 4.340 0.000 0.000 0.207 90 L C 2.255 179.237 176.870 0.187 0.000 1.078 90 L CA 0.792 55.783 54.840 0.253 0.000 0.749 90 L CB -0.421 41.833 42.059 0.326 0.000 0.901 90 L HN 0.153 nan 8.230 nan 0.000 0.433 91 I N 0.029 120.635 120.570 0.059 0.000 2.226 91 I HA -0.299 3.871 4.170 0.000 0.000 0.245 91 I C 1.964 177.910 176.117 -0.286 0.000 1.100 91 I CA 1.271 62.480 61.300 -0.152 0.000 1.374 91 I CB -0.393 37.533 38.000 -0.123 0.000 1.057 91 I HN 0.297 nan 8.210 nan 0.000 0.413 92 D N 0.751 121.108 120.400 -0.072 0.000 2.219 92 D HA -0.090 4.550 4.640 0.000 0.000 0.205 92 D C 2.227 178.560 176.300 0.056 0.000 0.970 92 D CA 1.082 55.086 54.000 0.007 0.000 0.851 92 D CB -0.062 40.784 40.800 0.077 0.000 0.943 92 D HN 0.373 nan 8.370 nan 0.000 0.488 93 I N 0.342 120.967 120.570 0.091 0.000 2.252 93 I HA -0.203 3.967 4.170 0.000 0.000 0.245 93 I C 2.309 178.541 176.117 0.193 0.000 1.102 93 I CA 0.553 61.945 61.300 0.153 0.000 1.385 93 I CB -0.084 38.023 38.000 0.179 0.000 1.064 93 I HN -0.106 nan 8.210 nan 0.000 0.414 94 V N 0.614 120.617 119.914 0.148 0.000 2.295 94 V HA -0.324 3.797 4.120 0.000 0.000 0.246 94 V C 2.272 178.423 176.094 0.096 0.000 1.049 94 V CA 2.097 64.424 62.300 0.044 0.000 1.024 94 V CB -1.080 30.641 31.823 -0.170 0.000 0.648 94 V HN 0.470 nan 8.190 nan 0.000 0.447 95 H N -0.176 118.947 119.070 0.088 0.000 2.387 95 H HA -0.076 4.481 4.556 0.000 0.000 0.299 95 H C 2.328 177.711 175.328 0.092 0.000 1.090 95 H CA 0.903 57.003 56.048 0.088 0.000 1.332 95 H CB -0.188 29.622 29.762 0.080 0.000 1.386 95 H HN 0.515 nan 8.280 nan 0.000 0.516 96 G N -0.603 108.321 108.800 0.206 0.000 2.464 96 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 96 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 96 G C 1.567 176.538 174.900 0.119 0.000 1.138 96 G CA 0.593 45.781 45.100 0.146 0.000 0.793 96 G HN 0.396 nan 8.290 nan 0.000 0.539 97 c N 0.294 118.961 118.600 0.112 0.000 2.485 97 c HA 0.126 4.696 4.570 0.000 0.000 0.278 97 c C 2.642 176.738 174.090 0.012 0.000 1.356 97 c CA 0.438 56.803 56.329 0.060 0.000 1.747 97 c CB -0.383 42.172 42.510 0.075 0.000 2.001 97 c HN 0.565 nan 8.230 nan 0.000 0.501 98 E N 0.770 121.007 120.200 0.062 0.000 2.204 98 E HA -0.195 4.155 4.350 0.000 0.000 0.195 98 E C 2.033 178.813 176.600 0.300 0.000 0.990 98 E CA 1.022 57.505 56.400 0.138 0.000 0.821 98 E CB -0.008 29.876 29.700 0.306 0.000 0.750 98 E HN 0.641 nan 8.360 nan 0.000 0.477 99 K N 0.196 120.717 120.400 0.201 0.000 2.098 99 K HA -0.028 4.292 4.320 0.000 0.000 0.203 99 K C 2.451 179.137 176.600 0.145 0.000 1.051 99 K CA 1.235 57.627 56.287 0.175 0.000 0.957 99 K CB 0.054 32.633 32.500 0.132 0.000 0.738 99 K HN 0.041 nan 8.250 nan 0.000 0.447 100 S N 0.524 116.287 115.700 0.105 0.000 2.428 100 S HA -0.037 4.434 4.470 0.000 0.000 0.230 100 S C 1.014 175.657 174.600 0.072 0.000 1.014 100 S CA 0.375 58.621 58.200 0.077 0.000 0.957 100 S CB -0.421 62.812 63.200 0.055 0.000 0.784 100 S HN 0.013 nan 8.310 nan 0.000 0.499 101 T N 5.428 120.017 114.554 0.057 0.000 2.888 101 T HA 0.297 4.647 4.350 0.000 0.000 0.301 101 T C -2.446 172.344 174.700 0.151 0.000 1.001 101 T CA -0.878 61.236 62.100 0.024 0.000 1.147 101 T CB 0.583 69.340 68.868 -0.186 0.000 0.931 101 T HN 0.313 nan 8.240 nan 0.000 0.541 102 P HA 0.233 nan 4.420 nan 0.000 0.266 102 P C -0.421 177.036 177.300 0.262 0.000 1.195 102 P CA -0.446 62.747 63.100 0.156 0.000 0.768 102 P CB 0.345 32.105 31.700 0.100 0.000 0.838 103 A N 2.812 125.756 122.820 0.206 0.000 2.406 103 A HA 0.358 4.678 4.320 0.000 0.000 0.243 103 A C 0.416 178.087 177.584 0.145 0.000 1.082 103 A CA 0.182 52.321 52.037 0.170 0.000 0.786 103 A CB -0.194 18.840 19.000 0.056 0.000 1.029 103 A HN 0.706 nan 8.150 nan 0.000 0.495 104 N N -0.250 118.490 118.700 0.068 0.000 2.929 104 N HA 0.073 4.814 4.740 0.000 0.000 0.245 104 N C -0.820 174.682 175.510 -0.013 0.000 1.081 104 N CA -0.346 52.746 53.050 0.070 0.000 1.048 104 N CB 1.196 39.781 38.487 0.163 0.000 1.629 104 N HN 0.488 nan 8.380 nan 0.000 0.598 105 D N 0.043 120.433 120.400 -0.017 0.000 2.149 105 D HA -0.120 4.520 4.640 0.000 0.000 0.198 105 D C 0.108 176.396 176.300 -0.020 0.000 0.990 105 D CA 1.262 55.239 54.000 -0.037 0.000 0.839 105 D CB 0.166 40.953 40.800 -0.021 0.000 0.948 105 D HN 0.475 nan 8.370 nan 0.000 0.460 106 D N 0.348 120.759 120.400 0.018 0.000 2.339 106 D HA -0.005 4.635 4.640 0.000 0.000 0.256 106 D C 0.812 177.156 176.300 0.072 0.000 1.214 106 D CA 0.053 54.073 54.000 0.034 0.000 0.877 106 D CB 0.947 41.773 40.800 0.043 0.000 1.111 106 D HN -0.035 nan 8.370 nan 0.000 0.478 107 K N 2.762 123.198 120.400 0.059 0.000 2.296 107 K HA -0.045 4.275 4.320 0.000 0.000 0.200 107 K C 1.609 178.319 176.600 0.184 0.000 1.048 107 K CA 0.410 56.766 56.287 0.116 0.000 0.966 107 K CB 0.114 32.631 32.500 0.030 0.000 0.754 107 K HN 0.482 nan 8.250 nan 0.000 0.466 108 c N 0.545 119.208 118.600 0.104 0.000 2.446 108 c HA -0.018 4.553 4.570 0.000 0.000 0.277 108 c C 2.360 176.497 174.090 0.077 0.000 1.275 108 c CA 0.377 56.749 56.329 0.073 0.000 1.727 108 c CB -0.625 41.906 42.510 0.035 0.000 2.010 108 c HN 0.477 nan 8.230 nan 0.000 0.486 109 I N -0.574 120.052 120.570 0.093 0.000 2.179 109 I HA -0.244 3.926 4.170 0.000 0.000 0.242 109 I C 2.516 178.717 176.117 0.139 0.000 1.088 109 I CA 1.857 63.211 61.300 0.091 0.000 1.357 109 I CB -0.452 37.598 38.000 0.084 0.000 1.051 109 I HN 0.508 nan 8.210 nan 0.000 0.409 110 W N 1.839 123.141 121.300 0.002 0.000 2.358 110 W HA -0.220 4.440 4.660 -0.001 0.000 0.303 110 W C 2.595 179.122 176.519 0.013 0.000 1.208 110 W CA 2.182 59.534 57.345 0.012 0.000 1.274 110 W CB -0.530 28.938 29.460 0.012 0.000 1.138 110 W HN -0.029 nan 8.180 nan 0.000 0.515 111 T N 1.412 116.081 114.554 0.191 0.000 2.746 111 T HA -0.266 4.084 4.350 0.000 0.000 0.267 111 T C 1.700 176.309 174.700 -0.152 0.000 1.039 111 T CA 1.661 63.740 62.100 -0.034 0.000 1.142 111 T CB -0.811 68.114 68.868 0.095 0.000 0.866 111 T HN 0.174 nan 8.240 nan 0.000 0.444 112 L N 1.387 122.547 121.223 -0.104 0.000 2.012 112 L HA 0.043 4.383 4.340 0.000 0.000 0.210 112 L C 2.583 179.403 176.870 -0.084 0.000 1.073 112 L CA 2.090 56.844 54.840 -0.142 0.000 0.748 112 L CB -1.087 40.923 42.059 -0.082 0.000 0.891 112 L HN 0.293 nan 8.230 nan 0.000 0.431 113 G N -1.302 107.435 108.800 -0.105 0.000 2.422 113 G HA2 -0.184 3.777 3.960 0.000 0.000 0.218 113 G HA3 -0.184 3.777 3.960 0.000 0.000 0.218 113 G C 1.499 176.306 174.900 -0.156 0.000 1.146 113 G CA 0.990 46.027 45.100 -0.105 0.000 0.769 113 G HN 0.347 nan 8.290 nan 0.000 0.547 114 V N 1.382 121.101 119.914 -0.325 0.000 2.343 114 V HA -0.114 4.006 4.120 0.000 0.000 0.247 114 V C 3.277 179.342 176.094 -0.048 0.000 1.051 114 V CA 2.041 64.159 62.300 -0.303 0.000 1.036 114 V CB -0.783 30.694 31.823 -0.575 0.000 0.654 114 V HN 0.470 nan 8.190 nan 0.000 0.451 115 A N -0.371 122.444 122.820 -0.007 0.000 1.897 115 A HA -0.182 4.138 4.320 0.000 0.000 0.215 115 A C 2.398 180.184 177.584 0.336 0.000 1.181 115 A CA 2.249 54.403 52.037 0.195 0.000 0.620 115 A CB -1.018 17.980 19.000 -0.004 0.000 0.821 115 A HN 0.474 nan 8.150 nan 0.000 0.443 116 T N -0.607 114.120 114.554 0.288 0.000 2.665 116 T HA -0.274 4.077 4.350 0.000 0.000 0.268 116 T C 2.029 176.766 174.700 0.061 0.000 1.035 116 T CA 1.759 63.951 62.100 0.153 0.000 1.151 116 T CB -0.957 67.966 68.868 0.091 0.000 0.862 116 T HN 0.690 nan 8.240 nan 0.000 0.438 117 c N 0.879 119.516 118.600 0.062 0.000 2.446 117 c HA -0.044 4.526 4.570 0.000 0.000 0.277 117 c C 2.358 176.514 174.090 0.109 0.000 1.275 117 c CA 0.464 56.823 56.329 0.050 0.000 1.727 117 c CB -1.718 40.808 42.510 0.026 0.000 2.010 117 c HN 0.565 nan 8.230 nan 0.000 0.486 118 F N 1.963 121.932 119.950 0.031 0.000 2.126 118 F HA -0.103 4.424 4.527 0.000 0.000 0.299 118 F C 2.402 178.262 175.800 0.100 0.000 1.096 118 F CA 2.441 60.485 58.000 0.073 0.000 1.255 118 F CB -0.612 38.459 39.000 0.120 0.000 0.997 118 F HN 0.233 nan 8.300 nan 0.000 0.479 119 K N 0.177 120.662 120.400 0.141 0.000 2.002 119 K HA -0.150 4.171 4.320 0.000 0.000 0.209 119 K C 2.242 178.781 176.600 -0.103 0.000 1.048 119 K CA 1.287 57.581 56.287 0.010 0.000 0.930 119 K CB -0.500 32.008 32.500 0.013 0.000 0.714 119 K HN 0.331 nan 8.250 nan 0.000 0.438 120 A N 0.711 123.477 122.820 -0.089 0.000 1.969 120 A HA -0.139 4.181 4.320 0.000 0.000 0.218 120 A C 1.893 179.429 177.584 -0.080 0.000 1.169 120 A CA 1.550 53.528 52.037 -0.098 0.000 0.635 120 A CB -0.345 18.600 19.000 -0.092 0.000 0.810 120 A HN 0.340 nan 8.150 nan 0.000 0.445 121 E N 0.354 120.492 120.200 -0.104 0.000 2.112 121 E HA -0.090 4.261 4.350 0.000 0.000 0.190 121 E C 1.877 178.365 176.600 -0.186 0.000 0.979 121 E CA 1.176 57.512 56.400 -0.107 0.000 0.814 121 E CB -0.413 29.250 29.700 -0.061 0.000 0.762 121 E HN 0.762 nan 8.360 nan 0.000 0.460 122 I N -1.495 118.868 120.570 -0.345 0.000 2.614 122 I HA -0.168 4.002 4.170 0.000 0.000 0.258 122 I C 2.234 178.140 176.117 -0.352 0.000 1.189 122 I CA 1.406 62.438 61.300 -0.446 0.000 1.462 122 I CB -0.465 37.111 38.000 -0.707 0.000 1.092 122 I HN 0.089 nan 8.210 nan 0.000 0.442 123 H N 2.701 121.595 119.070 -0.292 0.000 2.491 123 H HA -0.018 4.539 4.556 0.001 0.000 0.290 123 H C 1.478 176.690 175.328 -0.192 0.000 1.050 123 H CA 1.221 57.136 56.048 -0.222 0.000 1.309 123 H CB 0.248 29.913 29.762 -0.163 0.000 1.392 123 H HN 0.473 nan 8.280 nan 0.000 0.554 124 K N 0.273 120.617 120.400 -0.092 0.000 2.487 124 K HA 0.110 4.430 4.320 0.000 0.000 0.192 124 K C 0.323 176.837 176.600 -0.144 0.000 1.027 124 K CA -0.047 56.191 56.287 -0.083 0.000 1.054 124 K CB 0.474 32.946 32.500 -0.047 0.000 0.824 124 K HN 0.146 nan 8.250 nan 0.000 0.510 125 L N 0.907 121.973 121.223 -0.262 0.000 2.350 125 L HA 0.107 4.448 4.340 0.000 0.000 0.275 125 L C 1.300 177.997 176.870 -0.289 0.000 1.099 125 L CA -0.432 54.220 54.840 -0.312 0.000 0.808 125 L CB 0.921 42.608 42.059 -0.621 0.000 1.149 125 L HN -0.007 nan 8.230 nan 0.000 0.442 126 N N 2.659 121.300 118.700 -0.098 0.000 2.216 126 N HA -0.099 4.642 4.740 0.000 0.000 0.183 126 N C 0.181 175.723 175.510 0.054 0.000 1.017 126 N CA 0.436 53.481 53.050 -0.008 0.000 0.861 126 N CB 0.129 38.662 38.487 0.075 0.000 0.986 126 N HN 0.557 nan 8.380 nan 0.000 0.428 127 W N 0.511 121.779 121.300 -0.053 0.000 2.150 127 W HA 0.571 5.231 4.660 0.001 0.000 0.341 127 W C -1.011 175.463 176.519 -0.075 0.000 1.276 127 W CA -1.054 56.258 57.345 -0.054 0.000 1.238 127 W CB -0.003 29.432 29.460 -0.041 0.000 1.128 127 W HN -0.047 nan 8.180 nan 0.000 0.581 128 A N 5.233 128.049 122.820 -0.005 0.000 2.322 128 A HA 0.533 4.853 4.320 0.000 0.000 0.327 128 A C -2.333 175.185 177.584 -0.110 0.000 1.394 128 A CA -1.516 50.402 52.037 -0.199 0.000 0.921 128 A CB -0.087 18.854 19.000 -0.098 0.000 1.153 128 A HN 0.390 nan 8.150 nan 0.000 0.523 129 P HA 0.185 nan 4.420 nan 0.000 0.271 129 P C 0.469 177.766 177.300 -0.004 0.000 1.220 129 P CA 0.033 63.077 63.100 -0.093 0.000 0.768 129 P CB 0.945 32.448 31.700 -0.329 0.000 0.848 130 S N 2.831 118.587 115.700 0.093 0.000 2.573 130 S HA 0.050 4.520 4.470 0.000 0.000 0.277 130 S C 1.394 176.014 174.600 0.034 0.000 1.346 130 S CA -0.327 57.910 58.200 0.061 0.000 1.034 130 S CB 0.231 63.486 63.200 0.092 0.000 0.879 130 S HN 0.354 nan 8.310 nan 0.000 0.528 131 M N 0.959 120.565 119.600 0.011 0.000 2.108 131 M HA -0.151 4.329 4.480 0.000 0.000 0.261 131 M C 1.577 177.858 176.300 -0.031 0.000 1.066 131 M CA 1.794 57.064 55.300 -0.050 0.000 1.107 131 M CB -0.651 31.910 32.600 -0.065 0.000 1.356 131 M HN 0.714 nan 8.290 nan 0.000 0.406 132 D N 0.044 120.491 120.400 0.079 0.000 2.106 132 D HA -0.151 4.489 4.640 0.000 0.000 0.191 132 D C 2.023 178.409 176.300 0.143 0.000 0.997 132 D CA 1.563 55.654 54.000 0.152 0.000 0.834 132 D CB -0.433 40.519 40.800 0.254 0.000 0.956 132 D HN 0.205 nan 8.370 nan 0.000 0.448 133 V N 1.373 121.341 119.914 0.090 0.000 2.295 133 V HA -0.216 3.904 4.120 0.000 0.000 0.246 133 V C 2.574 178.791 176.094 0.205 0.000 1.049 133 V CA 1.871 64.245 62.300 0.123 0.000 1.024 133 V CB -1.067 30.852 31.823 0.161 0.000 0.648 133 V HN 0.170 nan 8.190 nan 0.000 0.447 134 A N -0.037 122.870 122.820 0.145 0.000 1.902 134 A HA -0.133 4.188 4.320 0.000 0.000 0.217 134 A C 2.405 180.071 177.584 0.137 0.000 1.181 134 A CA 2.133 54.303 52.037 0.223 0.000 0.623 134 A CB -0.699 18.373 19.000 0.121 0.000 0.818 134 A HN 0.338 nan 8.150 nan 0.000 0.443 135 V N -0.234 119.607 119.914 -0.122 0.000 2.323 135 V HA -0.121 4.000 4.120 0.000 0.000 0.244 135 V C 2.836 178.874 176.094 -0.093 0.000 1.041 135 V CA 1.848 63.959 62.300 -0.314 0.000 1.025 135 V CB -1.410 30.138 31.823 -0.458 0.000 0.656 135 V HN 0.600 nan 8.190 nan 0.000 0.451 136 G N -0.467 108.342 108.800 0.014 0.000 2.442 136 G HA2 -0.219 3.742 3.960 0.000 0.000 0.219 136 G HA3 -0.219 3.742 3.960 0.000 0.000 0.219 136 G C 1.491 176.315 174.900 -0.127 0.000 1.141 136 G CA 0.680 45.714 45.100 -0.110 0.000 0.763 136 G HN 0.477 nan 8.290 nan 0.000 0.554 137 E N 0.102 120.303 120.200 0.002 0.000 2.072 137 E HA -0.042 4.308 4.350 0.000 0.000 0.190 137 E C 2.404 178.889 176.600 -0.191 0.000 0.982 137 E CA 0.357 56.736 56.400 -0.035 0.000 0.803 137 E CB -0.212 29.547 29.700 0.097 0.000 0.755 137 E HN 0.546 nan 8.360 nan 0.000 0.453 138 I N 0.788 121.146 120.570 -0.353 0.000 2.226 138 I HA -0.265 3.905 4.170 0.000 0.000 0.245 138 I C 2.198 178.183 176.117 -0.221 0.000 1.100 138 I CA 0.947 61.935 61.300 -0.520 0.000 1.374 138 I CB 0.010 37.459 38.000 -0.917 0.000 1.057 138 I HN 0.047 nan 8.210 nan 0.000 0.413 139 L N 0.807 121.948 121.223 -0.137 0.000 2.131 139 L HA -0.174 4.166 4.340 0.000 0.000 0.210 139 L C 2.674 179.524 176.870 -0.034 0.000 1.092 139 L CA 1.269 56.084 54.840 -0.043 0.000 0.759 139 L CB -0.739 41.318 42.059 -0.003 0.000 0.903 139 L HN 0.323 nan 8.230 nan 0.000 0.435 140 A N -1.149 121.605 122.820 -0.110 0.000 2.119 140 A HA -0.063 4.258 4.320 0.000 0.000 0.216 140 A C 1.993 179.421 177.584 -0.260 0.000 1.152 140 A CA 0.911 52.862 52.037 -0.143 0.000 0.708 140 A CB -0.045 18.847 19.000 -0.180 0.000 0.805 140 A HN 0.295 nan 8.150 nan 0.000 0.460 141 E N -0.830 119.265 120.200 -0.174 0.000 2.489 141 E HA 0.210 4.560 4.350 0.000 0.000 0.204 141 E C 0.187 176.830 176.600 0.072 0.000 1.006 141 E CA 0.065 56.388 56.400 -0.128 0.000 0.936 141 E CB 0.446 30.083 29.700 -0.105 0.000 1.002 141 E HN 0.319 nan 8.360 nan 0.000 0.488 142 V N 0.000 119.981 119.914 0.112 0.000 2.409 142 V HA 0.000 4.120 4.120 0.000 0.000 0.244 142 V CA 0.000 62.420 62.300 0.200 0.000 1.235 142 V CB 0.000 31.887 31.823 0.106 0.000 1.184 142 V HN 0.000 nan 8.190 nan 0.000 0.556