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 2mec_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGMFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 1 K CB 0.000 32.401 32.500 -0.166 0.000 1.064 2 V N 5.632 125.538 119.914 -0.013 0.000 2.294 2 V HA 0.552 nan 4.120 nan 0.000 0.272 2 V C -0.384 175.753 176.094 0.072 0.000 1.027 2 V CA -1.279 61.071 62.300 0.083 0.000 0.823 2 V CB -0.249 31.609 31.823 0.059 0.000 1.030 2 V HN 0.308 8.463 8.190 -0.059 0.000 0.457 3 F N 9.161 129.128 119.950 0.029 0.000 2.496 3 F HA 0.013 nan 4.527 nan 0.000 0.344 3 F C -0.227 175.580 175.800 0.011 0.000 1.155 3 F CA 0.695 58.679 58.000 -0.026 0.000 1.302 3 F CB 1.286 40.208 39.000 -0.130 0.000 1.159 3 F HN 0.364 8.984 8.300 0.533 0.000 0.595 4 E N 0.865 121.158 120.200 0.155 0.000 2.248 4 E HA 0.289 nan 4.350 nan 0.000 0.272 4 E C 0.403 177.024 176.600 0.035 0.000 1.008 4 E CA -1.414 55.057 56.400 0.119 0.000 0.856 4 E CB 1.677 31.416 29.700 0.065 0.000 1.120 4 E HN 0.016 8.721 8.360 0.131 -0.266 0.397 5 R N 2.389 122.931 120.500 0.070 0.000 2.179 5 R HA -0.417 nan 4.340 nan 0.000 0.238 5 R C 1.509 177.774 176.300 -0.059 0.000 1.119 5 R CA 3.831 59.925 56.100 -0.011 0.000 0.915 5 R CB -0.130 30.260 30.300 0.151 0.000 0.870 5 R HN 0.623 9.003 8.270 0.183 0.000 0.432 6 c N -2.918 115.686 118.600 0.007 0.000 2.432 6 c HA -0.057 nan 4.570 nan 0.000 0.282 6 c C 1.972 176.067 174.090 0.008 0.000 1.388 6 c CA 2.013 58.347 56.329 0.009 0.000 1.777 6 c CB -1.805 40.719 42.510 0.023 0.000 1.882 6 c HN 0.030 8.409 8.230 0.032 -0.130 0.520 7 E N 1.768 121.986 120.200 0.030 0.000 2.072 7 E HA -0.316 nan 4.350 nan 0.000 0.191 7 E C 1.719 178.380 176.600 0.102 0.000 0.985 7 E CA 3.036 59.487 56.400 0.085 0.000 0.801 7 E CB -0.210 29.562 29.700 0.120 0.000 0.750 7 E HN -0.624 7.697 8.360 0.029 0.056 0.452 8 L N -0.349 120.872 121.223 -0.003 0.000 2.027 8 L HA -0.296 nan 4.340 nan 0.000 0.206 8 L C 1.480 178.235 176.870 -0.192 0.000 1.074 8 L CA 3.024 57.715 54.840 -0.248 0.000 0.745 8 L CB -0.719 41.016 42.059 -0.540 0.000 0.898 8 L HN -0.020 8.189 8.230 -0.035 0.000 0.433 9 A N -0.972 121.775 122.820 -0.121 0.000 1.873 9 A HA -0.446 nan 4.320 nan 0.000 0.218 9 A C 2.162 179.727 177.584 -0.032 0.000 1.193 9 A CA 3.435 55.442 52.037 -0.050 0.000 0.629 9 A CB -0.919 18.081 19.000 -0.001 0.000 0.826 9 A HN -0.077 7.997 8.150 -0.127 0.000 0.447 10 R N -3.407 117.083 120.500 -0.017 0.000 2.105 10 R HA -0.382 nan 4.340 nan 0.000 0.239 10 R C 2.627 178.917 176.300 -0.016 0.000 1.135 10 R CA 3.811 59.908 56.100 -0.004 0.000 0.967 10 R CB -0.197 30.110 30.300 0.011 0.000 0.861 10 R HN -0.242 8.020 8.270 -0.012 0.000 0.442 11 T N 3.374 117.910 114.554 -0.030 0.000 2.701 11 T HA -0.173 nan 4.350 nan 0.000 0.263 11 T C 2.162 176.804 174.700 -0.096 0.000 1.040 11 T CA 4.708 66.781 62.100 -0.045 0.000 1.147 11 T CB -0.502 68.344 68.868 -0.037 0.000 0.865 11 T HN -0.592 7.538 8.240 -0.029 0.092 0.426 12 L N 0.644 121.780 121.223 -0.144 0.000 2.129 12 L HA -0.495 nan 4.340 nan 0.000 0.212 12 L C 1.483 178.281 176.870 -0.120 0.000 1.087 12 L CA 3.329 58.068 54.840 -0.168 0.000 0.757 12 L CB -0.621 41.337 42.059 -0.168 0.000 0.896 12 L HN 0.459 8.591 8.230 -0.163 0.000 0.434 13 K N -0.875 119.489 120.400 -0.061 0.000 2.057 13 K HA -0.290 nan 4.320 nan 0.000 0.206 13 K C 2.676 179.259 176.600 -0.027 0.000 1.050 13 K CA 3.241 59.514 56.287 -0.023 0.000 0.935 13 K CB -0.157 32.345 32.500 0.004 0.000 0.715 13 K HN 0.031 8.235 8.250 -0.055 0.014 0.439 14 R N -1.387 119.094 120.500 -0.032 0.000 2.189 14 R HA -0.142 nan 4.340 nan 0.000 0.218 14 R C 1.491 177.766 176.300 -0.042 0.000 1.074 14 R CA 2.323 58.408 56.100 -0.025 0.000 0.991 14 R CB -0.476 29.815 30.300 -0.015 0.000 0.883 14 R HN -0.351 7.820 8.270 -0.034 0.078 0.457 15 L N -2.148 119.030 121.223 -0.074 0.000 2.627 15 L HA 0.235 nan 4.340 nan 0.000 0.232 15 L C -0.450 176.345 176.870 -0.125 0.000 1.150 15 L CA -0.545 54.232 54.840 -0.104 0.000 0.917 15 L CB -0.746 41.229 42.059 -0.140 0.000 1.104 15 L HN -0.303 7.748 8.230 -0.085 0.128 0.445 16 G N -1.035 107.718 108.800 -0.077 0.000 2.198 16 G HA2 -0.423 nan 3.960 nan 0.000 0.257 16 G HA3 -0.423 nan 3.960 nan 0.000 0.257 16 G C 0.093 174.969 174.900 -0.040 0.000 1.042 16 G CA 0.950 46.029 45.100 -0.034 0.000 0.791 16 G HN -0.346 7.718 8.290 -0.055 0.193 0.502 17 M N -2.882 116.649 119.600 -0.116 0.000 2.476 17 M HA -0.116 nan 4.480 nan 0.000 0.262 17 M C -0.394 176.023 176.300 0.196 0.000 1.111 17 M CA 0.419 55.615 55.300 -0.173 0.000 1.127 17 M CB 0.335 32.582 32.600 -0.589 0.000 1.376 17 M HN -0.446 7.768 8.290 -0.126 0.000 0.465 18 D N -1.608 118.886 120.400 0.158 0.000 2.349 18 D HA -0.166 nan 4.640 nan 0.000 0.266 18 D C 1.321 177.740 176.300 0.200 0.000 1.293 18 D CA 1.503 55.626 54.000 0.204 0.000 0.926 18 D CB -0.426 40.446 40.800 0.120 0.000 1.090 18 D HN -0.473 7.942 8.370 0.075 0.000 0.502 19 G N 5.736 114.669 108.800 0.221 0.000 2.157 19 G HA2 -0.403 nan 3.960 nan 0.000 0.248 19 G HA3 -0.403 nan 3.960 nan 0.000 0.248 19 G C -0.690 174.302 174.900 0.154 0.000 0.979 19 G CA -0.023 45.160 45.100 0.138 0.000 0.650 19 G HN 0.613 8.992 8.290 0.268 0.072 0.529 20 Y N 3.845 124.259 120.300 0.190 0.000 2.713 20 Y HA -0.354 nan 4.550 nan 0.000 0.341 20 Y C -0.171 175.805 175.900 0.127 0.000 1.167 20 Y CA 0.801 59.005 58.100 0.173 0.000 1.503 20 Y CB -0.051 38.553 38.460 0.241 0.000 1.199 20 Y HN -0.602 7.829 8.280 0.505 0.153 0.525 21 R N 7.741 127.964 120.500 -0.461 0.000 3.531 21 R HA -0.447 nan 4.340 nan 0.000 0.280 21 R C -0.472 175.729 176.300 -0.164 0.000 1.130 21 R CA 0.493 56.380 56.100 -0.354 0.000 0.757 21 R CB -1.998 28.070 30.300 -0.388 0.000 1.218 21 R HN 0.664 8.639 8.270 -0.491 0.000 0.454 22 G N -5.496 103.241 108.800 -0.104 0.000 2.184 22 G HA2 -0.350 nan 3.960 nan 0.000 0.264 22 G HA3 -0.350 nan 3.960 nan 0.000 0.264 22 G C -0.317 174.535 174.900 -0.081 0.000 0.975 22 G CA -0.086 44.971 45.100 -0.072 0.000 0.642 22 G HN -0.011 8.210 8.290 -0.092 0.013 0.536 23 I N 2.902 123.410 120.570 -0.102 0.000 2.304 23 I HA 0.085 nan 4.170 nan 0.000 0.291 23 I C -0.656 175.399 176.117 -0.102 0.000 1.018 23 I CA -0.936 60.219 61.300 -0.241 0.000 1.260 23 I CB 0.297 37.940 38.000 -0.595 0.000 1.390 23 I HN -0.569 7.424 8.210 -0.051 0.186 0.475 24 S N 6.624 122.284 115.700 -0.067 0.000 2.600 24 S HA 0.156 nan 4.470 nan 0.000 0.265 24 S C 1.072 175.750 174.600 0.131 0.000 1.325 24 S CA -0.060 58.173 58.200 0.055 0.000 1.002 24 S CB 1.205 64.441 63.200 0.060 0.000 0.921 24 S HN 0.232 8.493 8.310 -0.082 0.000 0.554 25 L N 2.234 123.585 121.223 0.213 0.000 2.042 25 L HA -0.349 nan 4.340 nan 0.000 0.210 25 L C 1.159 178.165 176.870 0.226 0.000 1.076 25 L CA 3.266 58.267 54.840 0.270 0.000 0.749 25 L CB -0.519 41.643 42.059 0.172 0.000 0.893 25 L HN 0.331 8.912 8.230 0.168 -0.250 0.432 26 A N -3.046 119.880 122.820 0.176 0.000 1.978 26 A HA -0.382 nan 4.320 nan 0.000 0.220 26 A C 2.167 179.839 177.584 0.146 0.000 1.170 26 A CA 3.132 55.286 52.037 0.196 0.000 0.636 26 A CB -1.151 17.974 19.000 0.208 0.000 0.810 26 A HN 0.455 8.698 8.150 0.155 0.000 0.448 27 N N -1.375 117.387 118.700 0.104 0.000 2.216 27 N HA -0.190 nan 4.740 nan 0.000 0.183 27 N C 2.157 177.677 175.510 0.016 0.000 1.017 27 N CA 3.158 56.259 53.050 0.085 0.000 0.861 27 N CB 0.066 38.551 38.487 -0.004 0.000 0.986 27 N HN -0.492 7.806 8.380 0.085 0.133 0.428 28 W N 0.785 122.083 121.300 -0.003 0.000 2.388 28 W HA -0.262 nan 4.660 nan 0.000 0.294 28 W C 2.143 178.672 176.519 0.017 0.000 1.212 28 W CA 2.461 59.779 57.345 -0.046 0.000 1.271 28 W CB 0.117 29.545 29.460 -0.055 0.000 1.126 28 W HN -0.437 7.745 8.180 0.140 0.082 0.535 29 M N -1.410 118.329 119.600 0.232 0.000 2.086 29 M HA -0.374 nan 4.480 nan 0.000 0.261 29 M C 2.397 178.640 176.300 -0.096 0.000 1.067 29 M CA 2.302 57.666 55.300 0.106 0.000 1.116 29 M CB -1.212 31.466 32.600 0.130 0.000 1.348 29 M HN 0.208 8.649 8.290 0.251 0.000 0.407 30 c N -0.290 118.085 118.600 -0.375 0.000 2.425 30 c HA -0.246 nan 4.570 nan 0.000 0.277 30 c C 1.992 176.083 174.090 0.001 0.000 1.280 30 c CA 3.820 59.789 56.329 -0.601 0.000 1.744 30 c CB -1.930 40.335 42.510 -0.409 0.000 1.989 30 c HN -0.183 7.913 8.230 -0.223 0.000 0.491 31 L N 1.042 122.345 121.223 0.133 0.000 2.017 31 L HA -0.326 nan 4.340 nan 0.000 0.208 31 L C 1.419 178.360 176.870 0.118 0.000 1.073 31 L CA 3.335 58.265 54.840 0.150 0.000 0.745 31 L CB -0.330 41.728 42.059 -0.002 0.000 0.894 31 L HN -0.489 7.805 8.230 0.128 0.012 0.432 32 A N -1.932 120.978 122.820 0.149 0.000 1.902 32 A HA -0.411 nan 4.320 nan 0.000 0.217 32 A C 1.885 179.496 177.584 0.045 0.000 1.181 32 A CA 3.288 55.365 52.037 0.067 0.000 0.623 32 A CB -1.021 18.014 19.000 0.059 0.000 0.818 32 A HN -0.249 8.029 8.150 0.213 0.000 0.443 33 K N -0.858 119.552 120.400 0.018 0.000 2.009 33 K HA -0.270 nan 4.320 nan 0.000 0.210 33 K C 2.623 179.006 176.600 -0.362 0.000 1.049 33 K CA 2.560 58.614 56.287 -0.389 0.000 0.929 33 K CB -0.215 32.114 32.500 -0.285 0.000 0.714 33 K HN -0.243 8.086 8.250 0.131 0.000 0.440 34 W N -2.587 118.663 121.300 -0.084 0.000 2.576 34 W HA -0.103 nan 4.660 nan 0.000 0.270 34 W C 2.067 178.570 176.519 -0.026 0.000 1.255 34 W CA 2.422 59.741 57.345 -0.044 0.000 1.314 34 W CB 0.134 29.585 29.460 -0.015 0.000 1.101 34 W HN -0.492 7.807 8.180 0.199 0.000 0.595 35 E N -1.164 119.130 120.200 0.157 0.000 2.112 35 E HA -0.114 nan 4.350 nan 0.000 0.190 35 E C 1.311 177.942 176.600 0.052 0.000 0.979 35 E CA 2.173 58.639 56.400 0.111 0.000 0.814 35 E CB 0.294 30.036 29.700 0.070 0.000 0.762 35 E HN -0.260 8.180 8.360 0.135 0.000 0.460 36 S N -6.041 109.648 115.700 -0.017 0.000 2.661 36 S HA 0.124 nan 4.470 nan 0.000 0.275 36 S C 0.590 175.134 174.600 -0.093 0.000 1.075 36 S CA 0.384 58.562 58.200 -0.035 0.000 1.251 36 S CB 2.934 66.117 63.200 -0.028 0.000 1.167 36 S HN -0.203 8.080 8.310 -0.045 0.000 0.648 37 G N 2.998 111.670 108.800 -0.213 0.000 2.147 37 G HA2 -0.360 nan 3.960 nan 0.000 0.244 37 G HA3 -0.360 nan 3.960 nan 0.000 0.244 37 G C -0.499 174.233 174.900 -0.280 0.000 1.005 37 G CA 0.447 45.328 45.100 -0.365 0.000 0.713 37 G HN -0.469 7.590 8.290 -0.229 0.094 0.515 38 Y N -7.386 112.872 120.300 -0.071 0.000 4.644 38 Y HA -0.461 nan 4.550 nan 0.000 0.241 38 Y C -1.830 174.086 175.900 0.026 0.000 1.077 38 Y CA -0.252 57.822 58.100 -0.043 0.000 2.080 38 Y CB -2.943 35.532 38.460 0.025 0.000 1.613 38 Y HN -0.466 7.751 8.280 -0.048 0.034 0.686 39 N N -0.284 118.483 118.700 0.112 0.000 2.437 39 N HA 0.305 nan 4.740 nan 0.000 0.259 39 N C 1.284 176.832 175.510 0.063 0.000 0.983 39 N CA -1.207 51.896 53.050 0.089 0.000 0.937 39 N CB 1.424 39.936 38.487 0.041 0.000 1.122 39 N HN -0.825 7.451 8.380 0.047 0.132 0.499 40 T N 3.307 117.918 114.554 0.095 0.000 3.007 40 T HA -0.047 nan 4.350 nan 0.000 0.270 40 T C 1.143 175.888 174.700 0.075 0.000 1.107 40 T CA 1.964 64.108 62.100 0.073 0.000 1.118 40 T CB -0.109 68.829 68.868 0.117 0.000 0.889 40 T HN 0.699 9.024 8.240 0.142 0.000 0.506 41 R N 0.015 120.557 120.500 0.069 0.000 2.356 41 R HA 0.130 nan 4.340 nan 0.000 0.234 41 R C -0.861 175.481 176.300 0.070 0.000 0.929 41 R CA -0.819 55.326 56.100 0.074 0.000 1.084 41 R CB -0.143 30.190 30.300 0.056 0.000 1.105 41 R HN -0.629 7.909 8.270 0.063 -0.230 0.515 42 A N -0.192 122.664 122.820 0.061 0.000 2.462 42 A HA 0.009 nan 4.320 nan 0.000 0.243 42 A C -1.860 175.755 177.584 0.051 0.000 1.076 42 A CA 0.876 52.941 52.037 0.046 0.000 0.773 42 A CB 0.839 19.860 19.000 0.035 0.000 1.010 42 A HN -0.651 7.459 8.150 0.057 0.074 0.493 43 T N -4.111 110.453 114.554 0.017 0.000 2.894 43 T HA 0.481 nan 4.350 nan 0.000 0.309 43 T C -1.805 172.875 174.700 -0.033 0.000 1.208 43 T CA -1.822 60.247 62.100 -0.050 0.000 1.016 43 T CB 2.564 71.386 68.868 -0.077 0.000 1.192 43 T HN -0.387 7.865 8.240 0.020 0.000 0.491 44 N N 0.647 119.309 118.700 -0.064 0.000 2.503 44 N HA 0.201 nan 4.740 nan 0.000 0.287 44 N C -2.431 173.088 175.510 0.014 0.000 1.096 44 N CA 0.074 53.127 53.050 0.005 0.000 0.936 44 N CB 3.050 41.555 38.487 0.030 0.000 1.570 44 N HN 0.110 8.394 8.380 -0.160 0.000 0.504 45 Y N 5.029 125.291 120.300 -0.063 0.000 2.304 45 Y HA 0.187 nan 4.550 nan 0.000 0.328 45 Y C -1.275 174.613 175.900 -0.020 0.000 1.123 45 Y CA -0.402 57.667 58.100 -0.053 0.000 1.218 45 Y CB 1.300 39.737 38.460 -0.038 0.000 1.207 45 Y HN 0.277 8.667 8.280 0.184 0.000 0.495 46 N N 7.775 126.027 118.700 -0.747 0.000 2.558 46 N HA 0.184 nan 4.740 nan 0.000 0.242 46 N C -0.944 174.050 175.510 -0.860 0.000 0.979 46 N CA -0.786 51.928 53.050 -0.559 0.000 0.931 46 N CB 0.538 38.850 38.487 -0.291 0.000 1.122 46 N HN 0.528 8.409 8.380 -0.831 0.000 0.508 47 A N 5.797 128.256 122.820 -0.600 0.000 1.933 47 A HA -0.225 nan 4.320 nan 0.000 0.218 47 A C 1.672 179.163 177.584 -0.154 0.000 1.175 47 A CA 3.131 54.995 52.037 -0.289 0.000 0.628 47 A CB -0.294 18.737 19.000 0.053 0.000 0.814 47 A HN 0.681 8.622 8.150 -0.348 0.000 0.444 48 G N -2.849 105.873 108.800 -0.130 0.000 2.476 48 G HA2 -0.240 nan 3.960 nan 0.000 0.218 48 G HA3 -0.240 nan 3.960 nan 0.000 0.218 48 G C 0.786 175.640 174.900 -0.076 0.000 1.164 48 G CA 1.974 47.030 45.100 -0.073 0.000 0.768 48 G HN 0.403 8.608 8.290 -0.142 0.000 0.560 49 D N -1.709 118.620 120.400 -0.118 0.000 2.431 49 D HA 0.003 nan 4.640 nan 0.000 0.213 49 D C 0.139 176.368 176.300 -0.118 0.000 1.130 49 D CA -1.403 52.536 54.000 -0.101 0.000 0.834 49 D CB 0.265 41.008 40.800 -0.096 0.000 0.985 49 D HN -0.664 7.609 8.370 -0.161 0.000 0.504 50 R N -2.679 117.723 120.500 -0.164 0.000 3.758 50 R HA -0.430 nan 4.340 nan 0.000 0.299 50 R C -0.986 175.269 176.300 -0.074 0.000 1.182 50 R CA 1.268 57.309 56.100 -0.098 0.000 0.809 50 R CB -2.013 28.309 30.300 0.037 0.000 1.249 50 R HN -0.103 7.861 8.270 -0.220 0.174 0.497 51 S N -3.602 111.988 115.700 -0.184 0.000 2.747 51 S HA 0.771 nan 4.470 nan 0.000 0.300 51 S C -1.152 173.399 174.600 -0.082 0.000 1.121 51 S CA -1.484 56.667 58.200 -0.081 0.000 0.995 51 S CB 3.414 66.553 63.200 -0.101 0.000 1.113 51 S HN -0.682 7.589 8.310 -0.276 -0.127 0.547 52 T N 0.850 115.406 114.554 0.003 0.000 2.912 52 T HA 0.458 nan 4.350 nan 0.000 0.299 52 T C -2.022 172.568 174.700 -0.184 0.000 1.052 52 T CA 0.194 62.219 62.100 -0.125 0.000 0.996 52 T CB 3.151 71.873 68.868 -0.243 0.000 1.070 52 T HN 0.596 8.886 8.240 0.084 0.000 0.465 53 D N 4.351 124.636 120.400 -0.190 0.000 2.198 53 D HA 0.584 nan 4.640 nan 0.000 0.245 53 D C -1.196 175.012 176.300 -0.153 0.000 1.079 53 D CA -1.114 52.878 54.000 -0.014 0.000 0.854 53 D CB 2.037 42.890 40.800 0.088 0.000 1.148 53 D HN 0.552 8.707 8.370 -0.173 0.111 0.456 54 Y N 0.361 120.761 120.300 0.167 0.000 2.446 54 Y HA 0.447 nan 4.550 nan 0.000 0.345 54 Y C -0.121 175.860 175.900 0.134 0.000 0.984 54 Y CA -0.977 57.205 58.100 0.137 0.000 1.058 54 Y CB 3.461 41.996 38.460 0.125 0.000 1.220 54 Y HN 0.155 8.621 8.280 0.422 0.066 0.455 55 G N 3.081 112.032 108.800 0.251 0.000 2.725 55 G HA2 -0.421 nan 3.960 nan 0.000 0.220 55 G HA3 -0.421 nan 3.960 nan 0.000 0.220 55 G C -0.731 174.195 174.900 0.043 0.000 1.357 55 G CA 0.185 45.371 45.100 0.143 0.000 0.866 55 G HN 0.104 8.538 8.290 0.241 0.000 0.548 56 M N 0.061 119.597 119.600 -0.108 0.000 2.213 56 M HA -0.179 nan 4.480 nan 0.000 0.263 56 M C 0.960 177.022 176.300 -0.395 0.000 1.062 56 M CA 3.481 58.591 55.300 -0.316 0.000 1.105 56 M CB 0.403 32.654 32.600 -0.581 0.000 1.385 56 M HN 0.570 8.800 8.290 -0.100 0.000 0.417 57 F N -4.146 115.820 119.950 0.027 0.000 2.727 57 F HA 0.052 nan 4.527 nan 0.000 0.302 57 F C -1.303 174.598 175.800 0.169 0.000 1.097 57 F CA -0.784 57.198 58.000 -0.029 0.000 1.330 57 F CB -0.601 38.378 39.000 -0.035 0.000 1.084 57 F HN -0.230 7.993 8.300 -0.104 0.015 0.578 58 Q N -3.565 116.434 119.800 0.331 0.000 2.454 58 Q HA -0.408 nan 4.340 nan 0.000 0.341 58 Q C -0.561 175.736 176.000 0.495 0.000 1.437 58 Q CA 1.024 57.040 55.803 0.354 0.000 0.935 58 Q CB -2.717 26.198 28.738 0.294 0.000 1.164 58 Q HN -0.646 7.564 8.270 0.215 0.189 0.373 59 I N 0.364 121.211 120.570 0.463 0.000 2.379 59 I HA -0.074 nan 4.170 nan 0.000 0.290 59 I C -0.451 175.924 176.117 0.430 0.000 1.063 59 I CA -0.370 61.175 61.300 0.409 0.000 1.351 59 I CB -0.105 38.097 38.000 0.337 0.000 1.410 59 I HN -0.155 8.311 8.210 0.426 0.000 0.505 60 N N 8.269 127.226 118.700 0.427 0.000 2.458 60 N HA -0.103 nan 4.740 nan 0.000 0.258 60 N C 0.692 176.406 175.510 0.338 0.000 1.219 60 N CA 0.985 54.248 53.050 0.356 0.000 0.902 60 N CB 1.253 39.920 38.487 0.301 0.000 1.076 60 N HN 0.391 9.017 8.380 0.409 0.000 0.455 61 S N 5.959 121.817 115.700 0.262 0.000 2.481 61 S HA -0.189 nan 4.470 nan 0.000 0.231 61 S C 1.140 175.729 174.600 -0.018 0.000 0.996 61 S CA 2.468 60.786 58.200 0.197 0.000 0.942 61 S CB 0.236 63.622 63.200 0.310 0.000 0.768 61 S HN 0.618 9.075 8.310 0.245 0.000 0.520 62 R N 0.076 120.470 120.500 -0.177 0.000 2.115 62 R HA -0.203 nan 4.340 nan 0.000 0.226 62 R C 1.175 177.060 176.300 -0.692 0.000 1.100 62 R CA 2.484 58.292 56.100 -0.488 0.000 0.980 62 R CB 0.396 30.245 30.300 -0.752 0.000 0.875 62 R HN -0.388 8.050 8.270 -0.119 -0.239 0.445 63 Y N -5.210 114.901 120.300 -0.315 0.000 2.512 63 Y HA 0.140 nan 4.550 nan 0.000 0.268 63 Y C 1.770 177.189 175.900 -0.803 0.000 1.102 63 Y CA 1.549 59.241 58.100 -0.681 0.000 1.261 63 Y CB 1.352 39.144 38.460 -1.114 0.000 1.250 63 Y HN -0.806 7.262 8.280 -0.352 0.000 0.506 64 W N -2.330 119.022 121.300 0.087 0.000 2.699 64 W HA 0.167 nan 4.660 nan 0.000 0.265 64 W C -0.437 176.075 176.519 -0.013 0.000 1.210 64 W CA 1.775 59.135 57.345 0.024 0.000 1.414 64 W CB 1.959 31.447 29.460 0.046 0.000 1.043 64 W HN -0.512 7.613 8.180 -0.092 0.000 0.599 65 c N -5.889 112.821 118.600 0.184 0.000 2.971 65 c HA 0.618 nan 4.570 nan 0.000 0.310 65 c C -1.779 172.321 174.090 0.016 0.000 1.285 65 c CA -3.225 53.151 56.329 0.080 0.000 1.593 65 c CB 3.161 45.709 42.510 0.063 0.000 2.076 65 c HN -0.766 7.578 8.230 0.190 0.000 0.472 66 N N 1.229 119.918 118.700 -0.017 0.000 2.425 66 N HA 0.147 nan 4.740 nan 0.000 0.268 66 N C -0.236 175.244 175.510 -0.050 0.000 0.991 66 N CA -0.898 52.139 53.050 -0.022 0.000 0.931 66 N CB 1.933 40.414 38.487 -0.011 0.000 1.130 66 N HN 0.356 8.726 8.380 -0.017 0.000 0.493 67 D N 5.646 126.037 120.400 -0.016 0.000 2.433 67 D HA 0.059 nan 4.640 nan 0.000 0.211 67 D C 1.006 177.324 176.300 0.029 0.000 1.114 67 D CA -1.144 52.851 54.000 -0.010 0.000 0.837 67 D CB 0.505 41.364 40.800 0.098 0.000 0.984 67 D HN 0.494 8.874 8.370 0.017 0.000 0.505 68 G N 0.386 109.200 108.800 0.022 0.000 2.184 68 G HA2 -0.370 nan 3.960 nan 0.000 0.264 68 G HA3 -0.370 nan 3.960 nan 0.000 0.264 68 G C -0.010 174.910 174.900 0.033 0.000 0.975 68 G CA 1.380 46.493 45.100 0.022 0.000 0.642 68 G HN 0.028 8.510 8.290 0.013 -0.185 0.536 69 K N -1.988 118.444 120.400 0.054 0.000 2.592 69 K HA 0.258 nan 4.320 nan 0.000 0.203 69 K C -0.774 175.865 176.600 0.064 0.000 1.070 69 K CA -0.789 55.533 56.287 0.058 0.000 1.062 69 K CB 1.124 33.666 32.500 0.071 0.000 0.814 69 K HN -0.376 8.146 8.250 0.071 -0.230 0.502 70 T N 3.662 118.243 114.554 0.045 0.000 2.779 70 T HA 0.512 nan 4.350 nan 0.000 0.280 70 T C -2.485 172.205 174.700 -0.017 0.000 0.987 70 T CA -1.794 60.317 62.100 0.019 0.000 0.966 70 T CB 0.984 69.854 68.868 0.004 0.000 0.933 70 T HN -0.572 7.747 8.240 0.037 -0.057 0.442 71 P HA 0.014 nan 4.420 nan 0.000 0.271 71 P C 0.069 177.331 177.300 -0.064 0.000 1.220 71 P CA 0.062 63.142 63.100 -0.032 0.000 0.768 71 P CB 0.403 32.090 31.700 -0.022 0.000 0.848 72 G N 1.917 110.685 108.800 -0.054 0.000 2.249 72 G HA2 -0.379 nan 3.960 nan 0.000 0.273 72 G HA3 -0.379 nan 3.960 nan 0.000 0.273 72 G C -0.454 174.383 174.900 -0.105 0.000 1.036 72 G CA -0.037 45.024 45.100 -0.065 0.000 0.824 72 G HN 0.377 8.645 8.290 -0.037 0.000 0.504 73 A N -1.396 121.362 122.820 -0.103 0.000 2.371 73 A HA 0.357 nan 4.320 nan 0.000 0.257 73 A C -0.758 176.764 177.584 -0.102 0.000 1.089 73 A CA -0.201 51.755 52.037 -0.135 0.000 0.794 73 A CB 1.282 20.226 19.000 -0.094 0.000 1.029 73 A HN -0.516 7.578 8.150 -0.072 0.013 0.488 74 V N 0.350 120.187 119.914 -0.129 0.000 3.103 74 V HA 0.170 nan 4.120 nan 0.000 0.318 74 V C -1.839 174.180 176.094 -0.125 0.000 1.114 74 V CA -1.247 60.991 62.300 -0.103 0.000 1.020 74 V CB 2.358 34.121 31.823 -0.099 0.000 1.085 74 V HN 0.141 8.103 8.190 -0.191 0.114 0.446 75 N N -0.012 118.605 118.700 -0.137 0.000 2.703 75 N HA 0.169 nan 4.740 nan 0.000 0.283 75 N C 0.870 176.150 175.510 -0.383 0.000 1.851 75 N CA -0.653 52.303 53.050 -0.156 0.000 0.826 75 N CB 0.126 38.573 38.487 -0.066 0.000 1.239 75 N HN -0.128 8.174 8.380 -0.129 0.000 0.495 76 A N 0.943 123.567 122.820 -0.326 0.000 1.978 76 A HA -0.243 nan 4.320 nan 0.000 0.220 76 A C 1.096 178.463 177.584 -0.362 0.000 1.170 76 A CA 2.968 54.790 52.037 -0.358 0.000 0.636 76 A CB -0.165 18.709 19.000 -0.210 0.000 0.810 76 A HN 0.326 8.316 8.150 -0.267 0.000 0.448 77 c N -6.264 112.286 118.600 -0.084 0.000 2.539 77 c HA -0.095 nan 4.570 nan 0.000 0.268 77 c C -0.301 173.804 174.090 0.025 0.000 1.395 77 c CA 0.653 57.010 56.329 0.047 0.000 1.757 77 c CB -1.574 41.031 42.510 0.158 0.000 1.851 77 c HN -0.248 7.882 8.230 0.028 0.116 0.545 78 H N -2.582 116.539 119.070 0.085 0.000 2.748 78 H HA -0.373 nan 4.556 nan 0.000 0.322 78 H C -1.864 173.487 175.328 0.038 0.000 1.208 78 H CA 0.202 56.279 56.048 0.049 0.000 1.151 78 H CB -2.514 27.271 29.762 0.040 0.000 1.505 78 H HN -0.002 7.981 8.280 -0.352 0.085 0.429 79 L N -6.791 114.484 121.223 0.087 0.000 2.622 79 L HA 0.461 nan 4.340 nan 0.000 0.258 79 L C -1.507 175.371 176.870 0.014 0.000 0.996 79 L CA -1.957 52.916 54.840 0.055 0.000 0.858 79 L CB 3.165 45.257 42.059 0.054 0.000 1.449 79 L HN -0.253 8.325 8.230 0.051 -0.318 0.411 80 S N -0.598 115.097 115.700 -0.008 0.000 2.528 80 S HA 0.247 nan 4.470 nan 0.000 0.277 80 S C 1.532 176.064 174.600 -0.113 0.000 1.297 80 S CA -0.409 57.760 58.200 -0.052 0.000 1.052 80 S CB 0.510 63.686 63.200 -0.039 0.000 0.917 80 S HN 0.107 8.419 8.310 0.004 0.000 0.492 81 c N 8.690 127.153 118.600 -0.228 0.000 2.401 81 c HA -0.265 nan 4.570 nan 0.000 0.286 81 c C 2.025 175.859 174.090 -0.426 0.000 1.332 81 c CA 2.730 58.771 56.329 -0.480 0.000 1.795 81 c CB -2.053 39.767 42.510 -1.150 0.000 1.922 81 c HN 0.883 8.868 8.230 -0.206 0.120 0.520 82 S N 1.325 116.869 115.700 -0.260 0.000 2.370 82 S HA -0.317 nan 4.470 nan 0.000 0.226 82 S C 1.384 175.951 174.600 -0.055 0.000 1.033 82 S CA 3.352 61.479 58.200 -0.121 0.000 1.011 82 S CB -0.279 62.881 63.200 -0.067 0.000 0.852 82 S HN -0.251 7.880 8.310 -0.229 0.042 0.457 83 A N 0.040 122.832 122.820 -0.047 0.000 2.125 83 A HA -0.105 nan 4.320 nan 0.000 0.219 83 A C 1.627 179.220 177.584 0.015 0.000 1.156 83 A CA 2.281 54.314 52.037 -0.007 0.000 0.671 83 A CB -0.574 18.426 19.000 0.000 0.000 0.794 83 A HN -0.075 7.920 8.150 -0.064 0.117 0.459 84 L N -4.257 116.972 121.223 0.010 0.000 2.611 84 L HA -0.026 nan 4.340 nan 0.000 0.229 84 L C -0.520 176.409 176.870 0.098 0.000 1.137 84 L CA 0.153 55.033 54.840 0.067 0.000 0.901 84 L CB -0.385 41.736 42.059 0.102 0.000 1.098 84 L HN -0.540 7.476 8.230 -0.043 0.188 0.456 85 L N -3.866 117.403 121.223 0.078 0.000 3.014 85 L HA 0.199 nan 4.340 nan 0.000 0.263 85 L C -0.404 176.508 176.870 0.071 0.000 1.207 85 L CA -1.239 53.660 54.840 0.098 0.000 1.017 85 L CB -0.014 42.116 42.059 0.117 0.000 1.360 85 L HN -0.790 7.393 8.230 0.045 0.075 0.560 86 Q N 0.131 119.967 119.800 0.060 0.000 2.221 86 Q HA 0.030 nan 4.340 nan 0.000 0.242 86 Q C -0.137 175.906 176.000 0.072 0.000 0.940 86 Q CA -0.274 55.560 55.803 0.053 0.000 0.896 86 Q CB 0.542 29.304 28.738 0.040 0.000 1.226 86 Q HN -0.920 7.309 8.270 0.060 0.077 0.463 87 D N -0.493 119.941 120.400 0.057 0.000 2.178 87 D HA -0.100 nan 4.640 nan 0.000 0.202 87 D C 0.114 176.486 176.300 0.121 0.000 0.974 87 D CA 2.039 56.076 54.000 0.061 0.000 0.841 87 D CB 0.268 41.064 40.800 -0.007 0.000 0.953 87 D HN 0.228 8.620 8.370 0.037 0.000 0.478 88 N N -1.268 117.484 118.700 0.087 0.000 2.406 88 N HA -0.018 nan 4.740 nan 0.000 0.251 88 N C 0.399 175.961 175.510 0.087 0.000 1.069 88 N CA -0.440 52.666 53.050 0.094 0.000 0.947 88 N CB 0.262 38.779 38.487 0.049 0.000 1.111 88 N HN -0.290 8.104 8.380 0.059 0.021 0.497 89 I N 0.419 121.047 120.570 0.097 0.000 3.646 89 I HA 0.135 nan 4.170 nan 0.000 0.301 89 I C 0.157 176.275 176.117 0.002 0.000 1.276 89 I CA 0.127 61.443 61.300 0.027 0.000 1.254 89 I CB -0.864 37.087 38.000 -0.082 0.000 1.020 89 I HN 0.208 8.512 8.210 0.157 0.000 0.473 90 A N 1.936 124.757 122.820 0.002 0.000 1.948 90 A HA -0.446 nan 4.320 nan 0.000 0.220 90 A C 1.491 179.061 177.584 -0.023 0.000 1.177 90 A CA 3.655 55.679 52.037 -0.022 0.000 0.636 90 A CB -0.947 18.045 19.000 -0.013 0.000 0.815 90 A HN 0.145 8.520 8.150 0.021 -0.213 0.449 91 D N -1.672 118.730 120.400 0.003 0.000 2.149 91 D HA -0.188 nan 4.640 nan 0.000 0.201 91 D C 1.730 178.043 176.300 0.022 0.000 0.972 91 D CA 2.896 56.903 54.000 0.010 0.000 0.835 91 D CB -0.337 40.477 40.800 0.024 0.000 0.966 91 D HN -0.006 8.368 8.370 0.014 0.004 0.476 92 A N -0.018 122.835 122.820 0.054 0.000 1.902 92 A HA -0.190 nan 4.320 nan 0.000 0.217 92 A C 2.240 179.875 177.584 0.085 0.000 1.181 92 A CA 2.858 54.975 52.037 0.134 0.000 0.623 92 A CB -0.446 18.664 19.000 0.183 0.000 0.818 92 A HN -0.105 7.998 8.150 0.047 0.075 0.443 93 V N -1.030 118.879 119.914 -0.009 0.000 2.295 93 V HA -0.477 nan 4.120 nan 0.000 0.246 93 V C 1.865 177.773 176.094 -0.310 0.000 1.049 93 V CA 4.438 66.597 62.300 -0.235 0.000 1.024 93 V CB -1.132 30.549 31.823 -0.237 0.000 0.648 93 V HN 0.028 8.223 8.190 0.008 0.000 0.447 94 A N -1.460 121.247 122.820 -0.188 0.000 1.908 94 A HA -0.369 nan 4.320 nan 0.000 0.218 94 A C 1.868 179.372 177.584 -0.135 0.000 1.181 94 A CA 3.409 55.348 52.037 -0.163 0.000 0.627 94 A CB -0.807 18.147 19.000 -0.078 0.000 0.818 94 A HN -0.340 7.734 8.150 -0.127 0.000 0.445 95 c N -2.883 115.666 118.600 -0.085 0.000 2.446 95 c HA -0.157 nan 4.570 nan 0.000 0.279 95 c C 1.757 175.758 174.090 -0.147 0.000 1.366 95 c CA 1.866 58.164 56.329 -0.051 0.000 1.763 95 c CB -2.130 40.398 42.510 0.031 0.000 1.929 95 c HN -0.264 7.926 8.230 -0.060 0.004 0.509 96 A N 1.076 123.762 122.820 -0.223 0.000 1.968 96 A HA -0.270 nan 4.320 nan 0.000 0.217 96 A C 1.628 179.092 177.584 -0.200 0.000 1.169 96 A CA 3.240 55.117 52.037 -0.266 0.000 0.638 96 A CB -0.737 17.778 19.000 -0.809 0.000 0.812 96 A HN 0.088 7.965 8.150 -0.242 0.128 0.446 97 K N -1.809 118.387 120.400 -0.339 0.000 2.097 97 K HA -0.320 nan 4.320 nan 0.000 0.206 97 K C 2.785 179.384 176.600 -0.002 0.000 1.049 97 K CA 3.084 59.183 56.287 -0.313 0.000 0.933 97 K CB -0.063 32.026 32.500 -0.685 0.000 0.717 97 K HN 0.031 8.035 8.250 -0.409 0.000 0.442 98 R N -0.701 119.764 120.500 -0.059 0.000 2.073 98 R HA -0.179 nan 4.340 nan 0.000 0.229 98 R C 2.685 178.935 176.300 -0.084 0.000 1.120 98 R CA 2.450 58.558 56.100 0.013 0.000 0.967 98 R CB -0.693 29.645 30.300 0.063 0.000 0.862 98 R HN -0.687 7.407 8.270 -0.119 0.105 0.436 99 V N 0.107 119.780 119.914 -0.402 0.000 2.287 99 V HA -0.317 nan 4.120 nan 0.000 0.248 99 V C 2.131 178.020 176.094 -0.342 0.000 1.053 99 V CA 4.175 65.960 62.300 -0.857 0.000 1.027 99 V CB -0.359 30.719 31.823 -1.241 0.000 0.646 99 V HN -0.430 7.538 8.190 -0.371 0.000 0.447 100 V N -6.894 112.968 119.914 -0.086 0.000 3.444 100 V HA -0.079 nan 4.120 nan 0.000 0.271 100 V C 0.488 176.613 176.094 0.051 0.000 1.188 100 V CA 1.603 63.917 62.300 0.024 0.000 1.168 100 V CB -1.486 30.441 31.823 0.174 0.000 0.810 100 V HN -0.390 7.796 8.190 -0.008 0.000 0.500 101 R N -1.727 118.818 120.500 0.074 0.000 2.240 101 R HA -0.014 nan 4.340 nan 0.000 0.203 101 R C 0.612 176.940 176.300 0.047 0.000 1.011 101 R CA 0.832 56.978 56.100 0.077 0.000 1.007 101 R CB 0.216 30.586 30.300 0.116 0.000 0.911 101 R HN -0.567 7.538 8.270 0.056 0.199 0.468 102 D N -0.314 120.116 120.400 0.050 0.000 2.357 102 D HA 0.282 nan 4.640 nan 0.000 0.242 102 D C -0.148 176.154 176.300 0.003 0.000 1.153 102 D CA -1.326 52.703 54.000 0.049 0.000 0.918 102 D CB 0.254 41.117 40.800 0.105 0.000 1.181 102 D HN -0.838 7.522 8.370 0.039 0.033 0.435 103 P HA -0.275 nan 4.420 nan 0.000 0.217 103 P C 0.314 177.597 177.300 -0.028 0.000 1.148 103 P CA 2.344 65.433 63.100 -0.018 0.000 0.834 103 P CB -0.069 31.621 31.700 -0.017 0.000 0.783 104 Q N -1.922 117.859 119.800 -0.031 0.000 2.297 104 Q HA -0.158 nan 4.340 nan 0.000 0.204 104 Q C 0.907 176.869 176.000 -0.064 0.000 0.962 104 Q CA 0.186 55.967 55.803 -0.037 0.000 0.879 104 Q CB 0.449 29.166 28.738 -0.036 0.000 0.947 104 Q HN -0.076 8.149 8.270 -0.026 0.029 0.462 105 G N -1.184 107.566 108.800 -0.083 0.000 2.552 105 G HA2 -0.401 nan 3.960 nan 0.000 0.265 105 G HA3 -0.401 nan 3.960 nan 0.000 0.265 105 G C 0.056 174.851 174.900 -0.176 0.000 1.234 105 G CA 0.423 45.447 45.100 -0.128 0.000 0.944 105 G HN -0.367 7.852 8.290 -0.064 0.033 0.568 106 I N 4.391 124.764 120.570 -0.329 0.000 2.916 106 I HA -0.202 nan 4.170 nan 0.000 0.267 106 I C 0.808 176.763 176.117 -0.270 0.000 1.263 106 I CA 1.060 62.100 61.300 -0.434 0.000 1.471 106 I CB -0.112 37.196 38.000 -1.152 0.000 1.089 106 I HN 0.326 8.299 8.210 -0.394 0.000 0.468 107 R N -0.765 119.638 120.500 -0.162 0.000 2.328 107 R HA -0.302 nan 4.340 nan 0.000 0.207 107 R C 1.040 177.410 176.300 0.116 0.000 1.056 107 R CA 2.373 58.547 56.100 0.123 0.000 1.016 107 R CB -0.956 29.422 30.300 0.131 0.000 0.872 107 R HN -0.541 7.548 8.270 -0.204 0.059 0.471 108 A N 0.077 122.895 122.820 -0.005 0.000 1.940 108 A HA -0.171 nan 4.320 nan 0.000 0.219 108 A C 0.301 177.862 177.584 -0.038 0.000 1.176 108 A CA 1.813 53.778 52.037 -0.120 0.000 0.631 108 A CB -0.199 18.554 19.000 -0.411 0.000 0.814 108 A HN -0.482 7.561 8.150 -0.063 0.069 0.446 109 W N -1.455 119.881 121.300 0.061 0.000 2.358 109 W HA 0.023 nan 4.660 nan 0.000 0.307 109 W C 0.734 177.353 176.519 0.167 0.000 1.203 109 W CA 0.515 57.933 57.345 0.122 0.000 1.279 109 W CB 0.061 29.602 29.460 0.135 0.000 1.264 109 W HN -0.554 7.868 8.180 0.435 0.019 0.474 110 V N 5.741 125.849 119.914 0.323 0.000 2.392 110 V HA -0.514 nan 4.120 nan 0.000 0.249 110 V C 1.348 177.548 176.094 0.177 0.000 1.059 110 V CA 4.023 66.448 62.300 0.208 0.000 1.051 110 V CB -0.837 31.069 31.823 0.139 0.000 0.658 110 V HN 0.747 9.114 8.190 0.296 0.000 0.455 111 A N -0.817 122.132 122.820 0.215 0.000 1.902 111 A HA -0.263 nan 4.320 nan 0.000 0.217 111 A C 1.379 179.004 177.584 0.069 0.000 1.181 111 A CA 3.132 55.239 52.037 0.118 0.000 0.623 111 A CB -0.705 18.405 19.000 0.183 0.000 0.818 111 A HN 0.039 8.352 8.150 0.290 0.011 0.443 112 W N -0.736 120.581 121.300 0.028 0.000 2.355 112 W HA -0.428 nan 4.660 nan 0.000 0.309 112 W C 1.947 178.433 176.519 -0.055 0.000 1.206 112 W CA 4.209 61.535 57.345 -0.031 0.000 1.284 112 W CB 0.030 29.490 29.460 0.000 0.000 1.145 112 W HN -0.759 7.686 8.180 0.441 0.000 0.502 113 R N -1.760 118.808 120.500 0.114 0.000 2.091 113 R HA -0.544 nan 4.340 nan 0.000 0.238 113 R C 2.634 178.779 176.300 -0.258 0.000 1.136 113 R CA 3.877 59.907 56.100 -0.117 0.000 0.959 113 R CB -0.331 30.025 30.300 0.094 0.000 0.856 113 R HN -0.502 7.989 8.270 0.370 0.000 0.437 114 N N -2.736 115.848 118.700 -0.193 0.000 2.270 114 N HA -0.149 nan 4.740 nan 0.000 0.181 114 N C 2.006 177.293 175.510 -0.372 0.000 1.016 114 N CA 2.318 55.227 53.050 -0.235 0.000 0.870 114 N CB -0.003 38.377 38.487 -0.179 0.000 0.979 114 N HN -0.077 8.242 8.380 -0.102 0.000 0.431 115 R N -3.379 116.822 120.500 -0.498 0.000 2.344 115 R HA 0.241 nan 4.340 nan 0.000 0.209 115 R C 0.592 176.558 176.300 -0.556 0.000 0.886 115 R CA 0.958 56.642 56.100 -0.694 0.000 1.040 115 R CB 0.929 30.423 30.300 -1.343 0.000 1.114 115 R HN -0.003 8.009 8.270 -0.430 0.000 0.547 116 c N -2.295 115.915 118.600 -0.650 0.000 2.553 116 c HA 0.222 nan 4.570 nan 0.000 0.447 116 c C -0.634 172.948 174.090 -0.846 0.000 1.351 116 c CA 0.075 55.995 56.329 -0.681 0.000 2.354 116 c CB 1.726 43.776 42.510 -0.766 0.000 2.905 116 c HN 0.350 8.039 8.230 -0.720 0.109 0.554 117 Q N 1.947 120.937 119.800 -1.350 0.000 2.269 117 Q HA -0.287 nan 4.340 nan 0.000 0.300 117 Q C -0.187 175.539 176.000 -0.456 0.000 1.070 117 Q CA 1.756 56.903 55.803 -1.093 0.000 0.957 117 Q CB 0.322 28.417 28.738 -1.070 0.000 1.131 117 Q HN -0.120 7.254 8.270 -1.493 0.000 0.377 118 N N -0.137 118.410 118.700 -0.255 0.000 2.936 118 N HA -0.402 nan 4.740 nan 0.000 0.236 118 N C -0.720 174.727 175.510 -0.106 0.000 0.930 118 N CA 1.256 54.227 53.050 -0.132 0.000 0.966 118 N CB -0.300 38.117 38.487 -0.118 0.000 1.090 118 N HN 0.489 8.741 8.380 -0.213 0.000 0.592 119 R N -0.829 119.595 120.500 -0.126 0.000 2.720 119 R HA 0.186 nan 4.340 nan 0.000 0.272 119 R C -1.374 174.917 176.300 -0.014 0.000 0.991 119 R CA -1.059 54.997 56.100 -0.074 0.000 1.010 119 R CB 1.911 32.152 30.300 -0.098 0.000 1.141 119 R HN -0.616 7.470 8.270 -0.187 0.071 0.494 120 D N 1.574 121.982 120.400 0.013 0.000 2.371 120 D HA -0.043 nan 4.640 nan 0.000 0.256 120 D C 0.460 176.820 176.300 0.100 0.000 1.193 120 D CA 0.805 54.831 54.000 0.044 0.000 0.881 120 D CB 0.633 41.449 40.800 0.027 0.000 1.143 120 D HN 0.183 8.553 8.370 0.001 0.000 0.473 121 V N -1.811 118.196 119.914 0.155 0.000 3.159 121 V HA 0.378 nan 4.120 nan 0.000 0.333 121 V C 0.914 177.192 176.094 0.306 0.000 1.424 121 V CA -1.321 61.178 62.300 0.331 0.000 1.125 121 V CB -0.272 31.749 31.823 0.331 0.000 1.075 121 V HN 0.132 8.394 8.190 0.121 0.000 0.482 122 R N 2.032 122.619 120.500 0.145 0.000 2.148 122 R HA -0.283 nan 4.340 nan 0.000 0.227 122 R C 2.063 178.399 176.300 0.060 0.000 1.103 122 R CA 3.381 59.545 56.100 0.107 0.000 0.983 122 R CB -0.469 29.869 30.300 0.063 0.000 0.874 122 R HN -0.084 8.458 8.270 0.106 -0.208 0.451 123 Q N -0.375 119.402 119.800 -0.040 0.000 2.181 123 Q HA -0.267 nan 4.340 nan 0.000 0.205 123 Q C 1.689 177.596 176.000 -0.156 0.000 0.980 123 Q CA 2.619 58.332 55.803 -0.150 0.000 0.862 123 Q CB -0.941 27.628 28.738 -0.282 0.000 0.905 123 Q HN 0.200 8.417 8.270 -0.039 0.029 0.429 124 Y N -2.682 117.676 120.300 0.097 0.000 2.403 124 Y HA -0.232 nan 4.550 nan 0.000 0.291 124 Y C 1.554 177.509 175.900 0.092 0.000 1.143 124 Y CA 2.616 60.787 58.100 0.119 0.000 1.257 124 Y CB 0.439 38.994 38.460 0.157 0.000 0.984 124 Y HN -0.530 7.699 8.280 -0.039 0.027 0.550 125 V N -8.351 111.673 119.914 0.185 0.000 3.502 125 V HA 0.221 nan 4.120 nan 0.000 0.288 125 V C -0.287 175.852 176.094 0.076 0.000 1.461 125 V CA -1.038 61.337 62.300 0.125 0.000 1.029 125 V CB 0.646 32.546 31.823 0.128 0.000 0.843 125 V HN -0.589 7.666 8.190 0.169 0.036 0.438 126 Q N 2.503 122.337 119.800 0.058 0.000 2.271 126 Q HA -0.065 nan 4.340 nan 0.000 0.273 126 Q C 1.302 177.319 176.000 0.029 0.000 1.051 126 Q CA 0.852 56.677 55.803 0.036 0.000 0.901 126 Q CB -0.881 27.869 28.738 0.019 0.000 1.174 126 Q HN -0.466 7.839 8.270 0.057 0.000 0.385 127 G N 2.344 111.161 108.800 0.027 0.000 2.179 127 G HA2 -0.334 nan 3.960 nan 0.000 0.220 127 G HA3 -0.334 nan 3.960 nan 0.000 0.220 127 G C -0.017 174.898 174.900 0.026 0.000 0.990 127 G CA 0.153 45.267 45.100 0.023 0.000 0.646 127 G HN 0.557 8.864 8.290 0.029 0.000 0.517 128 c N 0.697 119.316 118.600 0.032 0.000 2.799 128 c HA 0.214 nan 4.570 nan 0.000 0.267 128 c C 0.646 174.752 174.090 0.027 0.000 1.257 128 c CA -0.968 55.379 56.329 0.030 0.000 1.702 128 c CB -0.095 42.437 42.510 0.036 0.000 1.934 128 c HN -0.234 7.961 8.230 0.038 0.057 0.594 129 G N 0.121 108.937 108.800 0.027 0.000 2.273 129 G HA2 -0.439 nan 3.960 nan 0.000 0.280 129 G HA3 -0.439 nan 3.960 nan 0.000 0.280 129 G C -0.300 174.616 174.900 0.027 0.000 1.047 129 G CA 0.894 46.008 45.100 0.025 0.000 0.869 129 G HN 0.160 8.419 8.290 0.029 0.049 0.502 130 V N 0.000 119.934 119.914 0.033 0.000 2.409 130 V HA 0.000 nan 4.120 nan 0.000 0.244 130 V CA 0.000 62.321 62.300 0.036 0.000 1.235 130 V CB 0.000 31.847 31.823 0.040 0.000 1.184 130 V HN 0.000 8.212 8.190 0.037 0.000 0.556