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 1gfv_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWN 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 0.000 176.552 176.600 -0.080 0.000 0.988 1 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 1 K CB 0.000 32.326 32.500 -0.290 0.000 1.064 2 V N 5.178 125.046 119.914 -0.077 0.000 2.293 2 V HA 0.395 4.518 4.120 0.005 0.000 0.275 2 V C -0.247 175.865 176.094 0.029 0.000 1.021 2 V CA -0.608 61.713 62.300 0.036 0.000 0.815 2 V CB 0.158 32.004 31.823 0.039 0.000 1.025 2 V HN 0.572 nan 8.190 nan 0.000 0.448 3 F N 2.340 122.297 119.950 0.012 0.000 2.496 3 F HA 0.220 4.750 4.527 0.004 0.000 0.344 3 F C 1.253 177.021 175.800 -0.053 0.000 1.155 3 F CA 0.242 58.211 58.000 -0.051 0.000 1.302 3 F CB 0.598 39.518 39.000 -0.134 0.000 1.159 3 F HN 0.443 nan 8.300 nan 0.000 0.595 4 E N 1.363 121.636 120.200 0.122 0.000 2.283 4 E HA 0.186 4.539 4.350 0.005 0.000 0.267 4 E C 0.923 177.450 176.600 -0.122 0.000 1.045 4 E CA -0.682 55.738 56.400 0.033 0.000 0.884 4 E CB 1.342 31.055 29.700 0.022 0.000 1.106 4 E HN 0.548 nan 8.360 nan 0.000 0.408 5 R N 1.239 121.639 120.500 -0.167 0.000 2.132 5 R HA -0.229 4.114 4.340 0.005 0.000 0.233 5 R C 1.889 178.057 176.300 -0.220 0.000 1.125 5 R CA 2.442 58.355 56.100 -0.311 0.000 0.914 5 R CB -0.546 29.726 30.300 -0.046 0.000 0.845 5 R HN 0.656 nan 8.270 nan 0.000 0.431 6 c N 0.601 119.147 118.600 -0.090 0.000 2.419 6 c HA -0.036 4.537 4.570 0.005 0.000 0.281 6 c C 2.547 176.606 174.090 -0.051 0.000 1.336 6 c CA 0.724 57.020 56.329 -0.055 0.000 1.770 6 c CB -0.918 41.580 42.510 -0.020 0.000 1.929 6 c HN 0.659 nan 8.230 nan 0.000 0.509 7 E N 0.615 120.798 120.200 -0.029 0.000 2.077 7 E HA -0.228 4.125 4.350 0.005 0.000 0.193 7 E C 2.066 178.674 176.600 0.013 0.000 0.989 7 E CA 1.094 57.520 56.400 0.042 0.000 0.800 7 E CB -0.162 29.611 29.700 0.122 0.000 0.746 7 E HN 0.530 nan 8.360 nan 0.000 0.452 8 L N 0.920 122.059 121.223 -0.141 0.000 2.027 8 L HA -0.040 4.303 4.340 0.005 0.000 0.206 8 L C 2.334 179.022 176.870 -0.302 0.000 1.074 8 L CA 2.117 56.681 54.840 -0.460 0.000 0.745 8 L CB -0.732 40.898 42.059 -0.715 0.000 0.898 8 L HN 0.161 nan 8.230 nan 0.000 0.433 9 A N -0.263 122.439 122.820 -0.197 0.000 1.917 9 A HA -0.261 4.062 4.320 0.005 0.000 0.219 9 A C 2.445 179.986 177.584 -0.072 0.000 1.182 9 A CA 2.105 54.083 52.037 -0.098 0.000 0.633 9 A CB -0.601 18.375 19.000 -0.041 0.000 0.819 9 A HN 0.526 nan 8.150 nan 0.000 0.448 10 R N -1.286 119.178 120.500 -0.059 0.000 2.090 10 R HA -0.055 4.288 4.340 0.005 0.000 0.228 10 R C 2.274 178.546 176.300 -0.046 0.000 1.110 10 R CA 1.619 57.698 56.100 -0.035 0.000 0.973 10 R CB -0.605 29.686 30.300 -0.014 0.000 0.869 10 R HN 0.545 nan 8.270 nan 0.000 0.440 11 T N 1.710 116.222 114.554 -0.070 0.000 2.708 11 T HA -0.088 4.265 4.350 0.005 0.000 0.266 11 T C 1.887 176.516 174.700 -0.118 0.000 1.037 11 T CA 1.048 63.103 62.100 -0.074 0.000 1.146 11 T CB -0.137 68.675 68.868 -0.093 0.000 0.865 11 T HN 0.117 nan 8.240 nan 0.000 0.435 12 L N 0.667 121.790 121.223 -0.166 0.000 2.046 12 L HA -0.099 4.244 4.340 0.005 0.000 0.208 12 L C 2.712 179.510 176.870 -0.120 0.000 1.077 12 L CA 1.418 56.155 54.840 -0.171 0.000 0.747 12 L CB -0.499 41.459 42.059 -0.168 0.000 0.896 12 L HN 0.215 nan 8.230 nan 0.000 0.432 13 K N 0.454 120.813 120.400 -0.068 0.000 2.063 13 K HA -0.234 4.089 4.320 0.005 0.000 0.208 13 K C 2.313 178.894 176.600 -0.032 0.000 1.048 13 K CA 1.444 57.713 56.287 -0.030 0.000 0.928 13 K CB -0.013 32.483 32.500 -0.007 0.000 0.713 13 K HN 0.042 nan 8.250 nan 0.000 0.442 14 R N 0.291 120.769 120.500 -0.037 0.000 2.152 14 R HA -0.012 4.331 4.340 0.005 0.000 0.232 14 R C 1.703 177.980 176.300 -0.039 0.000 1.117 14 R CA 1.046 57.129 56.100 -0.028 0.000 0.981 14 R CB -0.021 30.265 30.300 -0.023 0.000 0.870 14 R HN 0.226 nan 8.270 nan 0.000 0.451 15 L N -0.666 120.517 121.223 -0.067 0.000 2.612 15 L HA 0.216 4.559 4.340 0.005 0.000 0.230 15 L C 0.905 177.714 176.870 -0.103 0.000 1.140 15 L CA 0.388 55.175 54.840 -0.089 0.000 0.896 15 L CB 0.410 42.395 42.059 -0.125 0.000 1.065 15 L HN 0.494 nan 8.230 nan 0.000 0.447 16 G N -0.670 108.092 108.800 -0.063 0.000 2.136 16 G HA2 -0.288 3.676 3.960 0.005 0.000 0.242 16 G HA3 -0.288 3.676 3.960 0.005 0.000 0.242 16 G C 0.842 175.732 174.900 -0.017 0.000 0.989 16 G CA 0.268 45.356 45.100 -0.020 0.000 0.682 16 G HN 0.142 nan 8.290 nan 0.000 0.522 17 M N 0.214 119.754 119.600 -0.101 0.000 2.388 17 M HA 0.119 4.602 4.480 0.005 0.000 0.265 17 M C 0.978 177.362 176.300 0.139 0.000 1.088 17 M CA 0.404 55.613 55.300 -0.151 0.000 1.134 17 M CB -0.673 31.613 32.600 -0.524 0.000 1.384 17 M HN 0.275 nan 8.290 nan 0.000 0.447 18 D N 1.381 121.854 120.400 0.123 0.000 2.402 18 D HA 0.233 4.876 4.640 0.005 0.000 0.268 18 D C 1.131 177.542 176.300 0.185 0.000 1.294 18 D CA 1.337 55.440 54.000 0.171 0.000 0.945 18 D CB -0.070 40.791 40.800 0.101 0.000 1.112 18 D HN 0.584 nan 8.370 nan 0.000 0.517 19 G N 3.613 112.547 108.800 0.223 0.000 2.143 19 G HA2 -0.338 3.625 3.960 0.005 0.000 0.248 19 G HA3 -0.338 3.625 3.960 0.005 0.000 0.248 19 G C 0.212 175.207 174.900 0.158 0.000 0.991 19 G CA 0.189 45.377 45.100 0.147 0.000 0.689 19 G HN 0.617 nan 8.290 nan 0.000 0.522 20 Y N 2.024 122.435 120.300 0.186 0.000 2.632 20 Y HA 0.368 4.921 4.550 0.005 0.000 0.329 20 Y C 1.519 177.495 175.900 0.125 0.000 1.174 20 Y CA 0.274 58.467 58.100 0.155 0.000 1.469 20 Y CB 0.380 38.955 38.460 0.193 0.000 1.242 20 Y HN 0.351 nan 8.280 nan 0.000 0.540 21 R N 4.127 124.336 120.500 -0.485 0.000 3.516 21 R HA -0.219 4.124 4.340 0.005 0.000 0.271 21 R C 1.032 177.250 176.300 -0.137 0.000 1.098 21 R CA 1.005 56.920 56.100 -0.309 0.000 0.732 21 R CB -2.208 27.943 30.300 -0.249 0.000 1.152 21 R HN 1.434 nan 8.270 nan 0.000 0.455 22 G N -0.623 108.123 108.800 -0.091 0.000 2.179 22 G HA2 -0.331 3.632 3.960 0.005 0.000 0.260 22 G HA3 -0.331 3.632 3.960 0.005 0.000 0.260 22 G C 0.280 175.138 174.900 -0.069 0.000 0.977 22 G CA 0.327 45.388 45.100 -0.064 0.000 0.641 22 G HN 0.413 nan 8.290 nan 0.000 0.533 23 I N 2.756 123.282 120.570 -0.073 0.000 2.312 23 I HA 0.391 4.564 4.170 0.005 0.000 0.291 23 I C 1.242 177.329 176.117 -0.050 0.000 1.031 23 I CA -0.131 61.045 61.300 -0.206 0.000 1.293 23 I CB 1.326 38.983 38.000 -0.573 0.000 1.403 23 I HN 0.328 nan 8.210 nan 0.000 0.484 24 S N 5.524 121.203 115.700 -0.035 0.000 2.589 24 S HA 0.096 4.569 4.470 0.005 0.000 0.265 24 S C 1.002 175.696 174.600 0.157 0.000 1.342 24 S CA -0.640 57.604 58.200 0.075 0.000 1.005 24 S CB 1.132 64.373 63.200 0.068 0.000 0.909 24 S HN 0.596 nan 8.310 nan 0.000 0.555 25 L N 2.158 123.510 121.223 0.215 0.000 2.042 25 L HA 0.002 4.345 4.340 0.005 0.000 0.210 25 L C 2.727 179.733 176.870 0.227 0.000 1.076 25 L CA 2.433 57.433 54.840 0.267 0.000 0.749 25 L CB -1.661 40.496 42.059 0.164 0.000 0.893 25 L HN 0.974 nan 8.230 nan 0.000 0.432 26 A N -0.654 122.271 122.820 0.175 0.000 1.948 26 A HA -0.264 4.059 4.320 0.005 0.000 0.220 26 A C 2.154 179.827 177.584 0.148 0.000 1.177 26 A CA 2.065 54.217 52.037 0.192 0.000 0.636 26 A CB -0.791 18.331 19.000 0.203 0.000 0.815 26 A HN 0.640 nan 8.150 nan 0.000 0.449 27 N N -1.151 117.616 118.700 0.112 0.000 2.142 27 N HA -0.176 4.567 4.740 0.005 0.000 0.186 27 N C 1.659 177.190 175.510 0.035 0.000 1.023 27 N CA 1.521 54.635 53.050 0.107 0.000 0.852 27 N CB -0.399 38.093 38.487 0.009 0.000 0.998 27 N HN 0.786 nan 8.380 nan 0.000 0.424 28 W N 1.152 122.445 121.300 -0.011 0.000 2.363 28 W HA 0.012 4.675 4.660 0.004 0.000 0.296 28 W C 2.424 178.943 176.519 -0.001 0.000 1.212 28 W CA 0.141 57.439 57.345 -0.079 0.000 1.260 28 W CB -0.117 29.291 29.460 -0.087 0.000 1.131 28 W HN 0.012 nan 8.180 nan 0.000 0.530 29 M N -0.902 118.834 119.600 0.226 0.000 2.132 29 M HA -0.181 4.302 4.480 0.005 0.000 0.263 29 M C 2.196 178.443 176.300 -0.087 0.000 1.065 29 M CA 1.171 56.551 55.300 0.133 0.000 1.122 29 M CB -1.855 30.833 32.600 0.146 0.000 1.365 29 M HN 0.197 nan 8.290 nan 0.000 0.411 30 c N 0.574 118.957 118.600 -0.361 0.000 2.425 30 c HA -0.143 4.430 4.570 0.005 0.000 0.277 30 c C 2.790 176.845 174.090 -0.058 0.000 1.280 30 c CA 0.743 56.691 56.329 -0.635 0.000 1.744 30 c CB -1.217 41.026 42.510 -0.446 0.000 1.989 30 c HN 0.515 nan 8.230 nan 0.000 0.491 31 L N 2.125 123.397 121.223 0.081 0.000 1.994 31 L HA 0.074 4.417 4.340 0.005 0.000 0.208 31 L C 2.696 179.625 176.870 0.099 0.000 1.071 31 L CA 2.706 57.612 54.840 0.111 0.000 0.745 31 L CB -1.058 40.969 42.059 -0.053 0.000 0.892 31 L HN 0.328 nan 8.230 nan 0.000 0.431 32 A N -0.528 122.394 122.820 0.170 0.000 1.940 32 A HA -0.284 4.040 4.320 0.005 0.000 0.219 32 A C 2.336 179.857 177.584 -0.104 0.000 1.176 32 A CA 2.107 54.209 52.037 0.110 0.000 0.631 32 A CB -0.677 18.426 19.000 0.170 0.000 0.814 32 A HN 0.501 nan 8.150 nan 0.000 0.446 33 K N -0.844 119.403 120.400 -0.256 0.000 2.002 33 K HA -0.171 4.152 4.320 0.005 0.000 0.209 33 K C 1.598 177.815 176.600 -0.638 0.000 1.048 33 K CA 1.969 57.786 56.287 -0.783 0.000 0.930 33 K CB -0.599 31.466 32.500 -0.725 0.000 0.714 33 K HN 0.635 nan 8.250 nan 0.000 0.438 34 W N 1.031 122.243 121.300 -0.146 0.000 2.518 34 W HA 0.035 4.696 4.660 0.002 0.000 0.273 34 W C 2.075 178.570 176.519 -0.039 0.000 1.247 34 W CA 0.233 57.532 57.345 -0.077 0.000 1.288 34 W CB 0.227 29.658 29.460 -0.048 0.000 1.107 34 W HN 0.119 nan 8.180 nan 0.000 0.586 35 E N -0.372 119.916 120.200 0.145 0.000 2.076 35 E HA -0.101 4.252 4.350 0.005 0.000 0.190 35 E C 1.887 178.527 176.600 0.066 0.000 0.979 35 E CA 1.767 58.246 56.400 0.132 0.000 0.807 35 E CB -0.340 29.437 29.700 0.128 0.000 0.761 35 E HN 0.310 nan 8.360 nan 0.000 0.454 36 S N -2.430 113.258 115.700 -0.020 0.000 2.820 36 S HA 0.313 4.786 4.470 0.005 0.000 0.265 36 S C 1.173 175.705 174.600 -0.112 0.000 1.043 36 S CA 0.434 58.611 58.200 -0.038 0.000 1.245 36 S CB 0.874 64.065 63.200 -0.016 0.000 1.187 36 S HN 0.230 nan 8.310 nan 0.000 0.673 37 G N 1.549 110.188 108.800 -0.269 0.000 2.221 37 G HA2 -0.324 3.639 3.960 0.005 0.000 0.265 37 G HA3 -0.324 3.639 3.960 0.005 0.000 0.265 37 G C 0.267 174.992 174.900 -0.292 0.000 1.041 37 G CA 0.109 44.957 45.100 -0.421 0.000 0.807 37 G HN 1.087 nan 8.290 nan 0.000 0.502 38 Y N -3.256 117.004 120.300 -0.066 0.000 4.272 38 Y HA -0.252 4.302 4.550 0.006 0.000 0.232 38 Y C 0.991 176.922 175.900 0.051 0.000 1.149 38 Y CA 0.450 58.533 58.100 -0.028 0.000 1.961 38 Y CB -1.741 36.735 38.460 0.027 0.000 1.611 38 Y HN 0.591 nan 8.280 nan 0.000 0.682 39 N N 1.258 120.021 118.700 0.105 0.000 2.469 39 N HA 0.194 4.937 4.740 0.005 0.000 0.253 39 N C 0.851 176.395 175.510 0.057 0.000 0.970 39 N CA 0.291 53.389 53.050 0.080 0.000 0.940 39 N CB 1.310 39.818 38.487 0.035 0.000 1.128 39 N HN 0.226 nan 8.380 nan 0.000 0.503 40 T N 1.058 115.660 114.554 0.080 0.000 2.995 40 T HA 0.031 4.384 4.350 0.005 0.000 0.269 40 T C 1.388 176.124 174.700 0.061 0.000 1.091 40 T CA 0.834 62.970 62.100 0.060 0.000 1.128 40 T CB 0.038 68.957 68.868 0.086 0.000 0.891 40 T HN 0.433 nan 8.240 nan 0.000 0.492 41 R N 1.092 121.624 120.500 0.052 0.000 2.276 41 R HA 0.439 4.782 4.340 0.005 0.000 0.196 41 R C 1.132 177.472 176.300 0.066 0.000 0.961 41 R CA 0.202 56.338 56.100 0.059 0.000 1.024 41 R CB -0.187 30.136 30.300 0.038 0.000 0.940 41 R HN 0.480 nan 8.270 nan 0.000 0.480 42 A N 1.848 124.701 122.820 0.055 0.000 2.565 42 A HA 0.079 4.402 4.320 0.005 0.000 0.237 42 A C 0.307 177.918 177.584 0.045 0.000 1.053 42 A CA 0.675 52.739 52.037 0.045 0.000 0.755 42 A CB 0.045 19.067 19.000 0.037 0.000 0.980 42 A HN 0.309 nan 8.150 nan 0.000 0.506 43 T N -0.032 114.527 114.554 0.009 0.000 2.956 43 T HA 0.595 4.948 4.350 0.005 0.000 0.312 43 T C -0.958 173.713 174.700 -0.049 0.000 1.151 43 T CA -0.863 61.195 62.100 -0.070 0.000 1.024 43 T CB 1.508 70.323 68.868 -0.089 0.000 1.140 43 T HN 0.721 nan 8.240 nan 0.000 0.473 44 N N 0.969 119.620 118.700 -0.081 0.000 2.430 44 N HA 0.388 5.131 4.740 0.005 0.000 0.290 44 N C -1.797 173.712 175.510 -0.001 0.000 1.063 44 N CA -0.725 52.319 53.050 -0.009 0.000 0.883 44 N CB 1.438 39.933 38.487 0.014 0.000 1.465 44 N HN 0.811 nan 8.380 nan 0.000 0.493 45 Y N 3.070 123.330 120.300 -0.067 0.000 2.304 45 Y HA 0.435 4.988 4.550 0.004 0.000 0.328 45 Y C -0.474 175.415 175.900 -0.018 0.000 1.123 45 Y CA -0.417 57.652 58.100 -0.052 0.000 1.218 45 Y CB 0.777 39.216 38.460 -0.034 0.000 1.207 45 Y HN 0.474 nan 8.280 nan 0.000 0.495 46 N N 5.811 124.099 118.700 -0.687 0.000 2.699 46 N HA 0.206 4.949 4.740 0.005 0.000 0.232 46 N C 0.399 175.441 175.510 -0.779 0.000 1.027 46 N CA 0.279 53.024 53.050 -0.508 0.000 0.920 46 N CB 1.668 39.995 38.487 -0.266 0.000 1.148 46 N HN 0.904 nan 8.380 nan 0.000 0.509 47 A N 2.036 124.516 122.820 -0.566 0.000 1.978 47 A HA -0.119 4.204 4.320 0.005 0.000 0.220 47 A C 2.103 179.595 177.584 -0.154 0.000 1.170 47 A CA 2.034 53.905 52.037 -0.276 0.000 0.636 47 A CB -0.701 18.313 19.000 0.025 0.000 0.810 47 A HN 0.598 nan 8.150 nan 0.000 0.448 48 G N 0.242 108.961 108.800 -0.136 0.000 2.442 48 G HA2 -0.222 3.741 3.960 0.005 0.000 0.219 48 G HA3 -0.222 3.741 3.960 0.005 0.000 0.219 48 G C 0.971 175.827 174.900 -0.074 0.000 1.141 48 G CA 1.488 46.542 45.100 -0.075 0.000 0.763 48 G HN 0.729 nan 8.290 nan 0.000 0.554 49 D N -1.141 119.189 120.400 -0.117 0.000 2.582 49 D HA 0.002 4.645 4.640 0.005 0.000 0.246 49 D C 0.854 177.091 176.300 -0.105 0.000 1.334 49 D CA -0.350 53.597 54.000 -0.089 0.000 0.805 49 D CB -0.636 40.120 40.800 -0.073 0.000 1.087 49 D HN 0.483 nan 8.370 nan 0.000 0.499 50 R N 0.382 120.783 120.500 -0.165 0.000 3.322 50 R HA -0.192 4.151 4.340 0.005 0.000 0.253 50 R C -0.641 175.634 176.300 -0.041 0.000 0.987 50 R CA 1.045 57.088 56.100 -0.096 0.000 0.666 50 R CB -3.320 27.057 30.300 0.129 0.000 1.072 50 R HN 0.367 nan 8.270 nan 0.000 0.447 51 S N -0.947 114.645 115.700 -0.180 0.000 2.715 51 S HA 0.824 5.297 4.470 0.005 0.000 0.307 51 S C -0.287 174.285 174.600 -0.045 0.000 1.119 51 S CA -0.506 57.666 58.200 -0.047 0.000 0.937 51 S CB 2.716 65.875 63.200 -0.068 0.000 1.150 51 S HN 0.265 nan 8.310 nan 0.000 0.521 52 T N 1.484 116.070 114.554 0.053 0.000 2.912 52 T HA 0.498 4.851 4.350 0.005 0.000 0.299 52 T C -1.827 172.785 174.700 -0.147 0.000 1.052 52 T CA -0.709 61.344 62.100 -0.077 0.000 0.996 52 T CB 1.444 70.219 68.868 -0.155 0.000 1.070 52 T HN 0.623 nan 8.240 nan 0.000 0.465 53 D N 1.732 122.023 120.400 -0.181 0.000 2.198 53 D HA 0.376 5.019 4.640 0.005 0.000 0.245 53 D C -0.865 175.318 176.300 -0.195 0.000 1.079 53 D CA 0.029 54.018 54.000 -0.019 0.000 0.854 53 D CB 1.072 41.918 40.800 0.077 0.000 1.148 53 D HN 0.425 nan 8.370 nan 0.000 0.456 54 Y N 0.373 120.778 120.300 0.175 0.000 2.364 54 Y HA 0.490 5.043 4.550 0.006 0.000 0.340 54 Y C 1.195 177.177 175.900 0.137 0.000 0.975 54 Y CA -0.302 57.884 58.100 0.144 0.000 1.089 54 Y CB 2.060 40.600 38.460 0.134 0.000 1.192 54 Y HN 0.648 nan 8.280 nan 0.000 0.454 55 G N 2.061 111.003 108.800 0.238 0.000 2.642 55 G HA2 -0.318 3.645 3.960 0.005 0.000 0.231 55 G HA3 -0.318 3.645 3.960 0.005 0.000 0.231 55 G C 0.684 175.613 174.900 0.048 0.000 1.338 55 G CA 0.023 45.204 45.100 0.135 0.000 0.883 55 G HN 0.870 nan 8.290 nan 0.000 0.570 56 I N -0.468 120.050 120.570 -0.086 0.000 2.361 56 I HA 0.038 4.211 4.170 0.005 0.000 0.251 56 I C 2.082 178.010 176.117 -0.315 0.000 1.133 56 I CA 1.866 63.009 61.300 -0.262 0.000 1.413 56 I CB -0.155 37.569 38.000 -0.461 0.000 1.073 56 I HN 0.414 nan 8.210 nan 0.000 0.424 57 F N 0.163 120.140 119.950 0.045 0.000 2.695 57 F HA 0.186 4.717 4.527 0.005 0.000 0.303 57 F C 0.550 176.459 175.800 0.182 0.000 1.091 57 F CA -0.533 57.470 58.000 0.005 0.000 1.300 57 F CB 0.307 39.306 39.000 -0.001 0.000 1.071 57 F HN -0.037 nan 8.300 nan 0.000 0.578 58 Q N 1.516 121.510 119.800 0.323 0.000 2.447 58 Q HA -0.199 4.144 4.340 0.005 0.000 0.348 58 Q C -0.410 175.860 176.000 0.450 0.000 1.421 58 Q CA 0.710 56.706 55.803 0.321 0.000 0.978 58 Q CB -1.777 27.119 28.738 0.263 0.000 1.191 58 Q HN 0.517 nan 8.270 nan 0.000 0.371 59 I N 1.210 122.055 120.570 0.459 0.000 2.371 59 I HA 0.102 4.275 4.170 0.005 0.000 0.290 59 I C 1.244 177.619 176.117 0.430 0.000 1.028 59 I CA -0.181 61.377 61.300 0.429 0.000 1.345 59 I CB 0.736 38.958 38.000 0.369 0.000 1.407 59 I HN 0.174 nan 8.210 nan 0.000 0.501 60 N N 4.021 122.983 118.700 0.438 0.000 2.497 60 N HA -0.021 4.722 4.740 0.005 0.000 0.271 60 N C 1.089 176.848 175.510 0.415 0.000 1.142 60 N CA 0.004 53.303 53.050 0.414 0.000 0.965 60 N CB 1.214 39.933 38.487 0.387 0.000 1.077 60 N HN 0.717 nan 8.380 nan 0.000 0.462 61 S N 3.561 119.454 115.700 0.322 0.000 2.481 61 S HA -0.123 4.350 4.470 0.005 0.000 0.231 61 S C 1.753 176.366 174.600 0.021 0.000 0.996 61 S CA 0.445 58.785 58.200 0.234 0.000 0.942 61 S CB -0.024 63.374 63.200 0.329 0.000 0.768 61 S HN 0.725 nan 8.310 nan 0.000 0.520 62 R N 0.125 120.543 120.500 -0.137 0.000 2.115 62 R HA -0.042 4.301 4.340 0.005 0.000 0.230 62 R C 1.024 176.936 176.300 -0.647 0.000 1.111 62 R CA 1.595 57.398 56.100 -0.495 0.000 0.976 62 R CB -0.145 29.631 30.300 -0.874 0.000 0.870 62 R HN 0.647 nan 8.270 nan 0.000 0.445 63 Y N -3.895 116.260 120.300 -0.242 0.000 2.452 63 Y HA 0.207 4.760 4.550 0.005 0.000 0.262 63 Y C 1.011 176.471 175.900 -0.734 0.000 1.089 63 Y CA -0.699 57.039 58.100 -0.604 0.000 1.262 63 Y CB 0.076 37.945 38.460 -0.986 0.000 1.236 63 Y HN -0.000 nan 8.280 nan 0.000 0.512 64 W N -0.024 121.350 121.300 0.123 0.000 2.792 64 W HA 0.320 4.983 4.660 0.005 0.000 0.262 64 W C 0.475 176.998 176.519 0.007 0.000 1.212 64 W CA -0.102 57.273 57.345 0.050 0.000 1.433 64 W CB 0.356 29.860 29.460 0.073 0.000 1.004 64 W HN -0.003 nan 8.180 nan 0.000 0.608 65 c N -0.502 118.223 118.600 0.208 0.000 3.080 65 c HA 0.684 5.257 4.570 0.005 0.000 0.307 65 c C -0.592 173.512 174.090 0.023 0.000 1.311 65 c CA -1.311 55.071 56.329 0.088 0.000 1.533 65 c CB 0.994 43.537 42.510 0.056 0.000 1.970 65 c HN 0.161 nan 8.230 nan 0.000 0.467 66 N N 0.950 119.642 118.700 -0.014 0.000 2.425 66 N HA 0.479 5.222 4.740 0.005 0.000 0.268 66 N C 0.016 175.498 175.510 -0.048 0.000 0.991 66 N CA -0.076 52.963 53.050 -0.019 0.000 0.931 66 N CB 1.017 39.501 38.487 -0.006 0.000 1.130 66 N HN 0.861 nan 8.380 nan 0.000 0.493 67 D N 2.074 122.465 120.400 -0.016 0.000 2.503 67 D HA 0.189 4.832 4.640 0.005 0.000 0.218 67 D C 1.168 177.486 176.300 0.030 0.000 1.183 67 D CA 0.223 54.220 54.000 -0.006 0.000 0.827 67 D CB -0.387 40.453 40.800 0.066 0.000 1.034 67 D HN 0.685 nan 8.370 nan 0.000 0.510 68 G N 2.169 110.981 108.800 0.020 0.000 2.322 68 G HA2 -0.451 3.512 3.960 0.005 0.000 0.264 68 G HA3 -0.451 3.512 3.960 0.005 0.000 0.264 68 G C 1.021 175.938 174.900 0.029 0.000 0.992 68 G CA 1.106 46.218 45.100 0.020 0.000 0.624 68 G HN 0.623 nan 8.290 nan 0.000 0.543 69 K N -0.291 120.139 120.400 0.051 0.000 2.358 69 K HA 0.341 4.664 4.320 0.005 0.000 0.200 69 K C 0.087 176.728 176.600 0.068 0.000 1.030 69 K CA 0.471 56.793 56.287 0.058 0.000 1.097 69 K CB 0.412 32.953 32.500 0.069 0.000 0.862 69 K HN 0.205 nan 8.250 nan 0.000 0.534 70 T N 4.170 118.757 114.554 0.056 0.000 2.733 70 T HA 0.272 4.625 4.350 0.005 0.000 0.294 70 T C -2.609 172.084 174.700 -0.011 0.000 0.956 70 T CA -1.568 60.551 62.100 0.032 0.000 0.987 70 T CB 1.261 70.141 68.868 0.019 0.000 0.920 70 T HN 0.029 nan 8.240 nan 0.000 0.470 71 P HA 0.184 nan 4.420 nan 0.000 0.262 71 P C 1.072 178.337 177.300 -0.058 0.000 1.182 71 P CA 0.420 63.504 63.100 -0.027 0.000 0.761 71 P CB 0.197 31.886 31.700 -0.019 0.000 0.795 72 G N 2.060 110.830 108.800 -0.050 0.000 2.337 72 G HA2 -0.162 3.801 3.960 0.005 0.000 0.290 72 G HA3 -0.162 3.801 3.960 0.005 0.000 0.290 72 G C 0.523 175.362 174.900 -0.102 0.000 1.003 72 G CA 0.233 45.294 45.100 -0.063 0.000 0.825 72 G HN 0.852 nan 8.290 nan 0.000 0.509 73 A N -1.374 121.379 122.820 -0.111 0.000 2.287 73 A HA 0.902 5.225 4.320 0.005 0.000 0.273 73 A C 0.711 178.221 177.584 -0.123 0.000 1.091 73 A CA 0.228 52.169 52.037 -0.161 0.000 0.817 73 A CB 1.242 20.157 19.000 -0.141 0.000 1.069 73 A HN 1.825 nan 8.150 nan 0.000 0.492 74 V N -1.444 118.378 119.914 -0.153 0.000 3.155 74 V HA 0.752 4.875 4.120 0.005 0.000 0.313 74 V C -0.453 175.564 176.094 -0.129 0.000 1.162 74 V CA -0.903 61.324 62.300 -0.121 0.000 1.048 74 V CB 2.079 33.826 31.823 -0.127 0.000 1.092 74 V HN 0.806 nan 8.190 nan 0.000 0.447 75 N N 0.374 118.997 118.700 -0.128 0.000 2.791 75 N HA 0.550 5.293 4.740 0.005 0.000 0.265 75 N C 0.615 175.919 175.510 -0.343 0.000 1.580 75 N CA 0.219 53.187 53.050 -0.137 0.000 0.809 75 N CB 0.991 39.445 38.487 -0.055 0.000 1.178 75 N HN 1.002 nan 8.380 nan 0.000 0.499 76 A N 0.252 122.897 122.820 -0.292 0.000 1.933 76 A HA -0.120 4.203 4.320 0.005 0.000 0.218 76 A C 1.969 179.392 177.584 -0.269 0.000 1.175 76 A CA 1.231 53.078 52.037 -0.317 0.000 0.628 76 A CB -0.544 18.332 19.000 -0.207 0.000 0.814 76 A HN 0.642 nan 8.150 nan 0.000 0.444 77 c N -1.789 116.813 118.600 0.004 0.000 2.522 77 c HA 0.183 4.756 4.570 0.005 0.000 0.271 77 c C 0.657 174.792 174.090 0.074 0.000 1.425 77 c CA 0.236 56.622 56.329 0.095 0.000 1.751 77 c CB -2.000 40.616 42.510 0.177 0.000 1.775 77 c HN 0.800 nan 8.230 nan 0.000 0.557 78 H N -0.971 118.157 119.070 0.098 0.000 2.677 78 H HA -0.146 4.413 4.556 0.005 0.000 0.321 78 H C -0.445 174.911 175.328 0.047 0.000 1.171 78 H CA 0.372 56.455 56.048 0.058 0.000 1.139 78 H CB -1.618 28.172 29.762 0.048 0.000 1.515 78 H HN 0.462 nan 8.280 nan 0.000 0.423 79 L N -0.255 121.029 121.223 0.101 0.000 2.424 79 L HA 0.444 4.787 4.340 0.005 0.000 0.258 79 L C 0.251 177.133 176.870 0.021 0.000 0.995 79 L CA -0.950 53.928 54.840 0.064 0.000 0.821 79 L CB 2.178 44.274 42.059 0.061 0.000 1.383 79 L HN 0.240 nan 8.230 nan 0.000 0.410 80 S N -0.265 115.433 115.700 -0.003 0.000 2.565 80 S HA 0.076 4.549 4.470 0.005 0.000 0.276 80 S C 1.081 175.617 174.600 -0.106 0.000 1.326 80 S CA -0.642 57.531 58.200 -0.046 0.000 1.045 80 S CB 1.033 64.210 63.200 -0.038 0.000 0.918 80 S HN 0.720 nan 8.310 nan 0.000 0.505 81 c N 3.540 122.004 118.600 -0.226 0.000 2.419 81 c HA -0.025 4.548 4.570 0.005 0.000 0.283 81 c C 3.034 176.882 174.090 -0.403 0.000 1.373 81 c CA 1.054 57.093 56.329 -0.484 0.000 1.781 81 c CB -1.937 39.910 42.510 -1.106 0.000 1.886 81 c HN 1.011 nan 8.230 nan 0.000 0.520 82 S N 1.146 116.712 115.700 -0.223 0.000 2.382 82 S HA -0.126 4.347 4.470 0.005 0.000 0.228 82 S C 2.028 176.603 174.600 -0.042 0.000 1.027 82 S CA 1.504 59.646 58.200 -0.096 0.000 0.991 82 S CB -0.261 62.910 63.200 -0.049 0.000 0.823 82 S HN 0.631 nan 8.310 nan 0.000 0.469 83 A N 1.093 123.890 122.820 -0.039 0.000 2.070 83 A HA 0.126 4.449 4.320 0.005 0.000 0.220 83 A C 1.912 179.507 177.584 0.019 0.000 1.159 83 A CA 1.072 53.108 52.037 -0.002 0.000 0.656 83 A CB -0.592 18.411 19.000 0.006 0.000 0.800 83 A HN 0.614 nan 8.150 nan 0.000 0.453 84 L N -0.832 120.401 121.223 0.017 0.000 2.612 84 L HA 0.160 4.503 4.340 0.005 0.000 0.230 84 L C 0.846 177.778 176.870 0.104 0.000 1.140 84 L CA 0.101 54.988 54.840 0.079 0.000 0.896 84 L CB -0.094 42.044 42.059 0.131 0.000 1.065 84 L HN 0.342 nan 8.230 nan 0.000 0.447 85 L N -1.150 120.120 121.223 0.077 0.000 2.959 85 L HA 0.215 4.558 4.340 0.005 0.000 0.259 85 L C 0.535 177.438 176.870 0.055 0.000 1.185 85 L CA -0.158 54.735 54.840 0.090 0.000 0.998 85 L CB 0.311 42.437 42.059 0.112 0.000 1.337 85 L HN 0.263 nan 8.230 nan 0.000 0.555 86 Q N 0.092 119.917 119.800 0.042 0.000 2.368 86 Q HA 0.046 4.389 4.340 0.005 0.000 0.237 86 Q C 0.117 176.135 176.000 0.030 0.000 0.987 86 Q CA -0.457 55.362 55.803 0.028 0.000 0.896 86 Q CB 1.282 30.034 28.738 0.024 0.000 1.241 86 Q HN 0.006 nan 8.270 nan 0.000 0.485 87 D N 0.280 120.684 120.400 0.006 0.000 2.149 87 D HA -0.106 4.537 4.640 0.005 0.000 0.201 87 D C 0.209 176.528 176.300 0.033 0.000 0.972 87 D CA 0.916 54.904 54.000 -0.021 0.000 0.835 87 D CB 0.037 40.791 40.800 -0.077 0.000 0.966 87 D HN 0.379 nan 8.370 nan 0.000 0.476 88 N N 1.339 120.059 118.700 0.034 0.000 2.405 88 N HA 0.005 4.748 4.740 0.005 0.000 0.260 88 N C 0.883 176.431 175.510 0.064 0.000 1.152 88 N CA -0.074 53.010 53.050 0.057 0.000 0.948 88 N CB 0.686 39.189 38.487 0.027 0.000 1.111 88 N HN 0.143 nan 8.380 nan 0.000 0.485 89 I N 1.504 122.127 120.570 0.087 0.000 3.749 89 I HA 0.171 4.344 4.170 0.005 0.000 0.314 89 I C 1.581 177.696 176.117 -0.003 0.000 1.267 89 I CA -0.262 61.054 61.300 0.025 0.000 1.169 89 I CB -0.000 37.971 38.000 -0.047 0.000 1.009 89 I HN 0.318 nan 8.210 nan 0.000 0.444 90 A N 1.910 124.730 122.820 0.001 0.000 1.908 90 A HA -0.215 4.108 4.320 0.005 0.000 0.218 90 A C 1.922 179.497 177.584 -0.015 0.000 1.181 90 A CA 2.237 54.263 52.037 -0.019 0.000 0.627 90 A CB -0.559 18.433 19.000 -0.013 0.000 0.818 90 A HN 0.496 nan 8.150 nan 0.000 0.445 91 D N -0.101 120.304 120.400 0.007 0.000 2.144 91 D HA 0.000 4.643 4.640 0.005 0.000 0.200 91 D C 2.247 178.571 176.300 0.039 0.000 0.978 91 D CA 1.406 55.418 54.000 0.020 0.000 0.833 91 D CB -0.479 40.338 40.800 0.028 0.000 0.961 91 D HN 0.427 nan 8.370 nan 0.000 0.470 92 A N 0.727 123.583 122.820 0.059 0.000 1.902 92 A HA -0.139 4.184 4.320 0.005 0.000 0.217 92 A C 2.532 180.212 177.584 0.161 0.000 1.181 92 A CA 1.146 53.264 52.037 0.135 0.000 0.623 92 A CB -0.763 18.293 19.000 0.093 0.000 0.818 92 A HN 0.142 nan 8.150 nan 0.000 0.443 93 V N -0.269 119.683 119.914 0.063 0.000 2.358 93 V HA -0.231 3.892 4.120 0.005 0.000 0.246 93 V C 3.058 179.036 176.094 -0.194 0.000 1.047 93 V CA 1.903 64.150 62.300 -0.088 0.000 1.035 93 V CB -1.066 30.665 31.823 -0.154 0.000 0.658 93 V HN 0.623 nan 8.190 nan 0.000 0.452 94 A N -1.385 121.365 122.820 -0.116 0.000 1.933 94 A HA -0.293 4.030 4.320 0.005 0.000 0.218 94 A C 2.398 179.930 177.584 -0.086 0.000 1.175 94 A CA 2.141 54.110 52.037 -0.113 0.000 0.628 94 A CB -1.138 17.835 19.000 -0.044 0.000 0.814 94 A HN 0.608 nan 8.150 nan 0.000 0.444 95 c N -0.958 117.623 118.600 -0.032 0.000 2.466 95 c HA 0.184 4.757 4.570 0.005 0.000 0.278 95 c C 3.192 177.227 174.090 -0.092 0.000 1.288 95 c CA 0.991 57.314 56.329 -0.009 0.000 1.722 95 c CB -1.279 41.271 42.510 0.066 0.000 2.017 95 c HN 0.678 nan 8.230 nan 0.000 0.488 96 A N 0.427 123.185 122.820 -0.103 0.000 1.940 96 A HA -0.201 4.122 4.320 0.005 0.000 0.219 96 A C 2.178 179.704 177.584 -0.097 0.000 1.176 96 A CA 1.930 53.886 52.037 -0.134 0.000 0.631 96 A CB -0.553 18.044 19.000 -0.672 0.000 0.814 96 A HN 0.766 nan 8.150 nan 0.000 0.446 97 K N -0.960 119.277 120.400 -0.271 0.000 2.057 97 K HA -0.155 4.168 4.320 0.005 0.000 0.206 97 K C 2.313 178.911 176.600 -0.005 0.000 1.050 97 K CA 1.445 57.559 56.287 -0.287 0.000 0.935 97 K CB -0.153 31.894 32.500 -0.756 0.000 0.715 97 K HN 0.344 nan 8.250 nan 0.000 0.439 98 R N 1.493 121.965 120.500 -0.046 0.000 2.083 98 R HA -0.121 4.222 4.340 0.005 0.000 0.237 98 R C 1.873 178.138 176.300 -0.059 0.000 1.137 98 R CA 1.490 57.606 56.100 0.027 0.000 0.951 98 R CB -0.857 29.487 30.300 0.074 0.000 0.851 98 R HN -0.017 nan 8.270 nan 0.000 0.434 99 V N 0.715 120.402 119.914 -0.377 0.000 2.332 99 V HA -0.236 3.888 4.120 0.005 0.000 0.248 99 V C 2.247 178.176 176.094 -0.276 0.000 1.055 99 V CA 1.873 63.701 62.300 -0.787 0.000 1.038 99 V CB -0.679 30.434 31.823 -1.184 0.000 0.651 99 V HN 0.477 nan 8.190 nan 0.000 0.450 100 V N -1.688 118.205 119.914 -0.035 0.000 3.510 100 V HA 0.027 4.150 4.120 0.005 0.000 0.270 100 V C 2.098 178.242 176.094 0.083 0.000 1.201 100 V CA 1.103 63.437 62.300 0.057 0.000 1.166 100 V CB -0.964 30.970 31.823 0.185 0.000 0.825 100 V HN 0.415 nan 8.190 nan 0.000 0.484 101 R N 0.445 121.014 120.500 0.114 0.000 2.276 101 R HA 0.101 4.444 4.340 0.005 0.000 0.203 101 R C 0.146 176.486 176.300 0.067 0.000 1.017 101 R CA 0.393 56.556 56.100 0.106 0.000 1.010 101 R CB -0.091 30.295 30.300 0.143 0.000 0.900 101 R HN 0.549 nan 8.270 nan 0.000 0.469 102 D N -0.214 120.224 120.400 0.064 0.000 2.383 102 D HA 0.101 4.744 4.640 0.005 0.000 0.248 102 D C -1.455 174.849 176.300 0.007 0.000 1.170 102 D CA -2.051 51.982 54.000 0.056 0.000 0.977 102 D CB 0.661 41.527 40.800 0.109 0.000 1.120 102 D HN -0.258 nan 8.370 nan 0.000 0.481 103 P HA -0.176 nan 4.420 nan 0.000 0.216 103 P C 1.019 178.295 177.300 -0.040 0.000 1.157 103 P CA 1.532 64.620 63.100 -0.021 0.000 0.880 103 P CB 0.241 31.930 31.700 -0.019 0.000 0.791 104 Q N -1.164 118.607 119.800 -0.048 0.000 2.226 104 Q HA -0.012 4.331 4.340 0.005 0.000 0.204 104 Q C 1.487 177.421 176.000 -0.110 0.000 0.975 104 Q CA 0.933 56.694 55.803 -0.069 0.000 0.866 104 Q CB -0.601 28.092 28.738 -0.075 0.000 0.915 104 Q HN 0.269 nan 8.270 nan 0.000 0.440 105 G N 1.186 109.919 108.800 -0.113 0.000 2.574 105 G HA2 -0.378 3.585 3.960 0.005 0.000 0.286 105 G HA3 -0.378 3.585 3.960 0.005 0.000 0.286 105 G C 0.495 175.263 174.900 -0.219 0.000 1.212 105 G CA 0.156 45.163 45.100 -0.154 0.000 0.979 105 G HN 0.352 nan 8.290 nan 0.000 0.557 106 I N 1.741 122.067 120.570 -0.407 0.000 2.700 106 I HA 0.029 4.202 4.170 0.005 0.000 0.261 106 I C 2.524 178.396 176.117 -0.408 0.000 1.219 106 I CA 1.648 62.592 61.300 -0.593 0.000 1.463 106 I CB -0.206 36.995 38.000 -1.332 0.000 1.092 106 I HN 0.466 nan 8.210 nan 0.000 0.452 107 R N 0.065 120.395 120.500 -0.283 0.000 2.339 107 R HA 0.062 4.405 4.340 0.005 0.000 0.199 107 R C 2.207 178.517 176.300 0.017 0.000 1.018 107 R CA 0.663 56.759 56.100 -0.006 0.000 1.036 107 R CB -0.331 29.981 30.300 0.020 0.000 0.899 107 R HN 0.432 nan 8.270 nan 0.000 0.473 108 A N 0.779 123.537 122.820 -0.102 0.000 1.933 108 A HA -0.124 4.199 4.320 0.005 0.000 0.218 108 A C 0.402 177.857 177.584 -0.214 0.000 1.175 108 A CA 0.645 52.516 52.037 -0.277 0.000 0.628 108 A CB -0.159 18.435 19.000 -0.675 0.000 0.814 108 A HN 0.290 nan 8.150 nan 0.000 0.444 109 W N 0.454 121.760 121.300 0.010 0.000 2.332 109 W HA 0.226 4.889 4.660 0.005 0.000 0.306 109 W C 0.263 176.866 176.519 0.140 0.000 1.149 109 W CA -0.741 56.656 57.345 0.085 0.000 1.271 109 W CB 0.384 29.906 29.460 0.104 0.000 1.243 109 W HN 0.320 nan 8.180 nan 0.000 0.459 110 N N 2.635 121.508 118.700 0.287 0.000 2.223 110 N HA -0.155 4.588 4.740 0.005 0.000 0.185 110 N C 2.058 177.677 175.510 0.182 0.000 1.016 110 N CA 1.697 54.864 53.050 0.196 0.000 0.863 110 N CB -0.072 38.490 38.487 0.125 0.000 0.983 110 N HN 0.478 nan 8.380 nan 0.000 0.429 111 A N -0.807 122.148 122.820 0.224 0.000 1.972 111 A HA -0.153 4.170 4.320 0.005 0.000 0.219 111 A C 2.117 179.760 177.584 0.098 0.000 1.169 111 A CA 1.145 53.264 52.037 0.137 0.000 0.635 111 A CB -1.057 18.064 19.000 0.202 0.000 0.810 111 A HN 0.584 nan 8.150 nan 0.000 0.446 112 W N 0.786 122.125 121.300 0.066 0.000 2.379 112 W HA -0.163 4.500 4.660 0.005 0.000 0.307 112 W C 2.367 178.870 176.519 -0.027 0.000 1.200 112 W CA 1.958 59.307 57.345 0.007 0.000 1.297 112 W CB -0.157 29.317 29.460 0.022 0.000 1.140 112 W HN 0.255 nan 8.180 nan 0.000 0.507 113 R N -0.044 120.517 120.500 0.102 0.000 2.083 113 R HA -0.194 4.150 4.340 0.005 0.000 0.237 113 R C 1.882 178.037 176.300 -0.242 0.000 1.137 113 R CA 1.832 57.873 56.100 -0.098 0.000 0.951 113 R CB -0.967 29.386 30.300 0.089 0.000 0.851 113 R HN 0.208 nan 8.270 nan 0.000 0.434 114 N N 0.520 119.119 118.700 -0.168 0.000 2.120 114 N HA -0.134 4.609 4.740 0.005 0.000 0.188 114 N C 1.238 176.547 175.510 -0.334 0.000 1.024 114 N CA 1.341 54.264 53.050 -0.212 0.000 0.852 114 N CB -0.033 38.351 38.487 -0.171 0.000 1.003 114 N HN 0.297 nan 8.380 nan 0.000 0.424 115 R N -1.540 118.697 120.500 -0.438 0.000 2.509 115 R HA 0.366 4.709 4.340 0.005 0.000 0.297 115 R C 0.490 176.515 176.300 -0.459 0.000 0.951 115 R CA 0.025 55.779 56.100 -0.577 0.000 1.103 115 R CB 0.446 30.074 30.300 -1.120 0.000 1.283 115 R HN 0.202 nan 8.270 nan 0.000 0.534 116 c N -0.171 118.073 118.600 -0.593 0.000 2.854 116 c HA 0.104 4.677 4.570 0.005 0.000 0.524 116 c C 1.064 174.632 174.090 -0.869 0.000 1.332 116 c CA -0.241 55.690 56.329 -0.663 0.000 2.553 116 c CB 0.097 42.084 42.510 -0.872 0.000 3.360 116 c HN 0.414 nan 8.230 nan 0.000 0.541 117 Q N 2.193 121.148 119.800 -1.409 0.000 2.286 117 Q HA 0.012 4.355 4.340 0.005 0.000 0.290 117 Q C 0.050 175.777 176.000 -0.455 0.000 1.049 117 Q CA 1.026 56.141 55.803 -1.147 0.000 0.923 117 Q CB -0.166 27.948 28.738 -1.041 0.000 1.183 117 Q HN 0.672 nan 8.270 nan 0.000 0.383 118 N N 1.657 120.215 118.700 -0.238 0.000 2.741 118 N HA -0.237 4.506 4.740 0.005 0.000 0.251 118 N C -0.995 174.453 175.510 -0.103 0.000 1.112 118 N CA 0.695 53.675 53.050 -0.117 0.000 0.750 118 N CB -0.444 37.982 38.487 -0.101 0.000 1.119 118 N HN 0.587 nan 8.380 nan 0.000 0.561 119 R N 0.340 120.771 120.500 -0.116 0.000 2.902 119 R HA 0.300 4.643 4.340 0.005 0.000 0.258 119 R C -0.737 175.565 176.300 0.003 0.000 1.071 119 R CA -0.807 55.257 56.100 -0.060 0.000 1.024 119 R CB 0.827 31.084 30.300 -0.073 0.000 1.184 119 R HN -0.011 nan 8.270 nan 0.000 0.492 120 D N 1.279 121.695 120.400 0.026 0.000 2.435 120 D HA 0.050 4.694 4.640 0.005 0.000 0.230 120 D C 0.839 177.202 176.300 0.104 0.000 1.215 120 D CA -0.204 53.825 54.000 0.049 0.000 0.947 120 D CB 0.734 41.549 40.800 0.026 0.000 1.048 120 D HN 0.369 nan 8.370 nan 0.000 0.512 121 V N 1.563 121.575 119.914 0.164 0.000 3.577 121 V HA 0.192 4.315 4.120 0.005 0.000 0.294 121 V C 1.872 178.141 176.094 0.291 0.000 1.317 121 V CA -0.053 62.450 62.300 0.337 0.000 1.169 121 V CB -0.443 31.590 31.823 0.350 0.000 1.011 121 V HN 0.358 nan 8.190 nan 0.000 0.426 122 R N 1.725 122.307 120.500 0.138 0.000 2.105 122 R HA -0.221 4.122 4.340 0.005 0.000 0.239 122 R C 2.451 178.787 176.300 0.059 0.000 1.135 122 R CA 2.223 58.380 56.100 0.095 0.000 0.967 122 R CB -0.372 29.959 30.300 0.052 0.000 0.861 122 R HN 0.890 nan 8.270 nan 0.000 0.442 123 Q N -0.397 119.382 119.800 -0.036 0.000 2.248 123 Q HA -0.215 4.128 4.340 0.005 0.000 0.208 123 Q C 1.149 177.056 176.000 -0.154 0.000 0.984 123 Q CA 1.696 57.415 55.803 -0.141 0.000 0.875 123 Q CB -0.454 28.126 28.738 -0.263 0.000 0.910 123 Q HN 0.441 nan 8.270 nan 0.000 0.433 124 Y N 0.987 121.334 120.300 0.078 0.000 2.439 124 Y HA -0.060 4.492 4.550 0.004 0.000 0.292 124 Y C 2.217 178.152 175.900 0.058 0.000 1.130 124 Y CA 1.102 59.256 58.100 0.090 0.000 1.254 124 Y CB 0.316 38.853 38.460 0.129 0.000 1.000 124 Y HN 0.245 nan 8.280 nan 0.000 0.554 125 V N -3.851 116.167 119.914 0.174 0.000 3.605 125 V HA 0.195 4.318 4.120 0.005 0.000 0.284 125 V C 0.332 176.461 176.094 0.059 0.000 1.386 125 V CA -0.339 62.025 62.300 0.107 0.000 1.053 125 V CB -0.118 31.772 31.823 0.111 0.000 0.857 125 V HN -0.051 nan 8.190 nan 0.000 0.436 126 Q N 2.058 121.885 119.800 0.044 0.000 2.274 126 Q HA 0.407 4.750 4.340 0.005 0.000 0.280 126 Q C 1.383 177.392 176.000 0.015 0.000 1.047 126 Q CA 1.269 57.086 55.803 0.023 0.000 0.907 126 Q CB 0.496 29.239 28.738 0.009 0.000 1.171 126 Q HN 0.966 nan 8.270 nan 0.000 0.381 127 G N 1.742 110.550 108.800 0.014 0.000 2.199 127 G HA2 -0.321 3.642 3.960 0.005 0.000 0.254 127 G HA3 -0.321 3.642 3.960 0.005 0.000 0.254 127 G C 0.814 175.719 174.900 0.009 0.000 0.982 127 G CA 0.145 45.250 45.100 0.009 0.000 0.632 127 G HN 0.652 nan 8.290 nan 0.000 0.529 128 c N 0.909 119.517 118.600 0.012 0.000 2.539 128 c HA 0.509 5.082 4.570 0.005 0.000 0.268 128 c C 2.360 176.454 174.090 0.008 0.000 1.395 128 c CA 0.761 57.094 56.329 0.007 0.000 1.757 128 c CB -1.026 41.488 42.510 0.006 0.000 1.851 128 c HN 2.125 nan 8.230 nan 0.000 0.545 129 G N 1.057 109.864 108.800 0.012 0.000 2.182 129 G HA2 -0.145 3.818 3.960 0.005 0.000 0.248 129 G HA3 -0.145 3.818 3.960 0.005 0.000 0.248 129 G C 0.005 174.914 174.900 0.014 0.000 1.042 129 G CA 0.559 45.666 45.100 0.011 0.000 0.775 129 G HN 0.943 nan 8.290 nan 0.000 0.501 130 V N 0.000 119.926 119.914 0.019 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.314 62.300 0.024 0.000 1.235 130 V CB 0.000 31.838 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556