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 1ip4_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PAAVNAcHLS 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 0.000 176.592 176.600 -0.014 0.000 0.988 1 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 1 K CB 0.000 32.380 32.500 -0.200 0.000 1.064 2 V N 5.227 125.122 119.914 -0.031 0.000 2.328 2 V HA 0.413 4.535 4.120 0.004 0.000 0.278 2 V C -0.254 175.870 176.094 0.049 0.000 1.021 2 V CA -0.582 61.761 62.300 0.072 0.000 0.838 2 V CB 0.388 32.243 31.823 0.053 0.000 0.999 2 V HN 0.576 nan 8.190 nan 0.000 0.447 3 F N 2.498 122.464 119.950 0.026 0.000 2.450 3 F HA 0.261 4.789 4.527 0.003 0.000 0.339 3 F C 1.203 177.002 175.800 -0.002 0.000 1.146 3 F CA 0.114 58.094 58.000 -0.034 0.000 1.267 3 F CB 0.668 39.582 39.000 -0.144 0.000 1.178 3 F HN 0.451 nan 8.300 nan 0.000 0.585 4 E N 1.508 121.789 120.200 0.134 0.000 2.283 4 E HA 0.176 4.528 4.350 0.004 0.000 0.271 4 E C 0.914 177.515 176.600 0.002 0.000 1.031 4 E CA -0.639 55.817 56.400 0.094 0.000 0.868 4 E CB 1.378 31.105 29.700 0.044 0.000 1.094 4 E HN 0.561 nan 8.360 nan 0.000 0.401 5 R N 1.356 121.859 120.500 0.004 0.000 2.154 5 R HA -0.246 4.096 4.340 0.004 0.000 0.236 5 R C 1.883 178.113 176.300 -0.117 0.000 1.121 5 R CA 2.529 58.559 56.100 -0.116 0.000 0.915 5 R CB -0.567 29.789 30.300 0.093 0.000 0.856 5 R HN 0.665 nan 8.270 nan 0.000 0.431 6 c N 0.541 119.126 118.600 -0.025 0.000 2.419 6 c HA -0.044 4.528 4.570 0.004 0.000 0.281 6 c C 2.562 176.648 174.090 -0.007 0.000 1.336 6 c CA 0.816 57.138 56.329 -0.011 0.000 1.770 6 c CB -0.946 41.569 42.510 0.008 0.000 1.929 6 c HN 0.670 nan 8.230 nan 0.000 0.509 7 E N 0.649 120.859 120.200 0.017 0.000 2.051 7 E HA -0.237 4.115 4.350 0.004 0.000 0.192 7 E C 2.068 178.731 176.600 0.106 0.000 0.991 7 E CA 1.160 57.606 56.400 0.078 0.000 0.799 7 E CB -0.200 29.566 29.700 0.110 0.000 0.748 7 E HN 0.494 nan 8.360 nan 0.000 0.449 8 L N 1.003 122.235 121.223 0.016 0.000 2.046 8 L HA -0.064 4.279 4.340 0.004 0.000 0.208 8 L C 2.312 179.047 176.870 -0.226 0.000 1.077 8 L CA 2.158 56.825 54.840 -0.289 0.000 0.747 8 L CB -0.831 40.844 42.059 -0.640 0.000 0.896 8 L HN 0.192 nan 8.230 nan 0.000 0.432 9 A N -0.340 122.395 122.820 -0.142 0.000 1.883 9 A HA -0.250 4.072 4.320 0.004 0.000 0.217 9 A C 2.456 180.016 177.584 -0.040 0.000 1.186 9 A CA 2.029 54.028 52.037 -0.064 0.000 0.624 9 A CB -0.572 18.421 19.000 -0.012 0.000 0.822 9 A HN 0.511 nan 8.150 nan 0.000 0.444 10 R N -1.250 119.236 120.500 -0.024 0.000 2.092 10 R HA -0.063 4.279 4.340 0.004 0.000 0.231 10 R C 2.297 178.586 176.300 -0.018 0.000 1.119 10 R CA 1.644 57.740 56.100 -0.008 0.000 0.970 10 R CB -0.652 29.653 30.300 0.008 0.000 0.864 10 R HN 0.543 nan 8.270 nan 0.000 0.440 11 T N 1.714 116.254 114.554 -0.024 0.000 2.684 11 T HA -0.106 4.247 4.350 0.004 0.000 0.267 11 T C 1.867 176.512 174.700 -0.092 0.000 1.036 11 T CA 1.116 63.199 62.100 -0.029 0.000 1.148 11 T CB -0.131 68.739 68.868 0.002 0.000 0.863 11 T HN 0.131 nan 8.240 nan 0.000 0.436 12 L N 0.520 121.659 121.223 -0.141 0.000 2.056 12 L HA -0.039 4.304 4.340 0.004 0.000 0.207 12 L C 2.702 179.506 176.870 -0.111 0.000 1.078 12 L CA 1.252 55.996 54.840 -0.160 0.000 0.749 12 L CB -0.457 41.503 42.059 -0.164 0.000 0.901 12 L HN 0.198 nan 8.230 nan 0.000 0.433 13 K N 0.480 120.847 120.400 -0.056 0.000 2.097 13 K HA -0.164 4.158 4.320 0.004 0.000 0.206 13 K C 2.257 178.843 176.600 -0.024 0.000 1.049 13 K CA 1.232 57.506 56.287 -0.021 0.000 0.933 13 K CB 0.057 32.560 32.500 0.005 0.000 0.717 13 K HN 0.200 nan 8.250 nan 0.000 0.442 14 R N 0.180 120.663 120.500 -0.029 0.000 2.189 14 R HA -0.028 4.314 4.340 0.004 0.000 0.223 14 R C 1.822 178.100 176.300 -0.037 0.000 1.092 14 R CA 0.752 56.839 56.100 -0.022 0.000 0.989 14 R CB -0.059 30.233 30.300 -0.014 0.000 0.876 14 R HN 0.233 nan 8.270 nan 0.000 0.457 15 L N -0.254 120.929 121.223 -0.067 0.000 2.612 15 L HA 0.177 4.520 4.340 0.004 0.000 0.230 15 L C 0.857 177.662 176.870 -0.109 0.000 1.140 15 L CA 0.207 54.990 54.840 -0.094 0.000 0.896 15 L CB 0.322 42.302 42.059 -0.130 0.000 1.065 15 L HN 0.385 nan 8.230 nan 0.000 0.447 16 G N -0.449 108.310 108.800 -0.068 0.000 2.149 16 G HA2 -0.272 3.690 3.960 0.004 0.000 0.235 16 G HA3 -0.272 3.690 3.960 0.004 0.000 0.235 16 G C 0.758 175.643 174.900 -0.025 0.000 1.018 16 G CA 0.170 45.255 45.100 -0.025 0.000 0.728 16 G HN 0.139 nan 8.290 nan 0.000 0.508 17 M N 0.050 119.589 119.600 -0.102 0.000 2.514 17 M HA 0.132 4.614 4.480 0.004 0.000 0.258 17 M C 0.864 177.264 176.300 0.167 0.000 1.119 17 M CA 0.260 55.471 55.300 -0.148 0.000 1.111 17 M CB -0.429 31.844 32.600 -0.545 0.000 1.390 17 M HN 0.259 nan 8.290 nan 0.000 0.475 18 D N 1.186 121.670 120.400 0.140 0.000 2.349 18 D HA 0.296 4.938 4.640 0.004 0.000 0.266 18 D C 1.162 177.574 176.300 0.187 0.000 1.293 18 D CA 1.218 55.327 54.000 0.182 0.000 0.926 18 D CB 0.131 40.998 40.800 0.111 0.000 1.090 18 D HN 0.565 nan 8.370 nan 0.000 0.502 19 G N 3.655 112.587 108.800 0.220 0.000 2.143 19 G HA2 -0.336 3.626 3.960 0.004 0.000 0.249 19 G HA3 -0.336 3.626 3.960 0.004 0.000 0.249 19 G C 0.266 175.262 174.900 0.160 0.000 0.981 19 G CA 0.155 45.342 45.100 0.145 0.000 0.665 19 G HN 0.601 nan 8.290 nan 0.000 0.528 20 Y N 2.409 122.819 120.300 0.183 0.000 2.677 20 Y HA 0.344 4.896 4.550 0.004 0.000 0.335 20 Y C 1.486 177.467 175.900 0.135 0.000 1.162 20 Y CA 0.385 58.580 58.100 0.158 0.000 1.483 20 Y CB 0.330 38.904 38.460 0.190 0.000 1.209 20 Y HN 0.349 nan 8.280 nan 0.000 0.528 21 R N 4.177 124.422 120.500 -0.425 0.000 3.516 21 R HA -0.214 4.128 4.340 0.004 0.000 0.271 21 R C 1.027 177.256 176.300 -0.119 0.000 1.098 21 R CA 0.971 56.904 56.100 -0.278 0.000 0.732 21 R CB -2.215 27.938 30.300 -0.246 0.000 1.152 21 R HN 1.416 nan 8.270 nan 0.000 0.455 22 G N -0.668 108.085 108.800 -0.078 0.000 2.184 22 G HA2 -0.331 3.631 3.960 0.004 0.000 0.264 22 G HA3 -0.331 3.631 3.960 0.004 0.000 0.264 22 G C 0.274 175.137 174.900 -0.061 0.000 0.975 22 G CA 0.364 45.431 45.100 -0.056 0.000 0.642 22 G HN 0.426 nan 8.290 nan 0.000 0.536 23 I N 2.539 123.075 120.570 -0.058 0.000 2.304 23 I HA 0.403 4.575 4.170 0.004 0.000 0.291 23 I C 1.183 177.273 176.117 -0.045 0.000 1.018 23 I CA -0.223 60.965 61.300 -0.187 0.000 1.260 23 I CB 1.478 39.156 38.000 -0.537 0.000 1.390 23 I HN 0.316 nan 8.210 nan 0.000 0.475 24 S N 5.471 121.149 115.700 -0.037 0.000 2.584 24 S HA 0.120 4.592 4.470 0.004 0.000 0.270 24 S C 1.026 175.714 174.600 0.146 0.000 1.346 24 S CA -0.628 57.614 58.200 0.070 0.000 1.018 24 S CB 1.148 64.385 63.200 0.062 0.000 0.899 24 S HN 0.579 nan 8.310 nan 0.000 0.542 25 L N 2.407 123.764 121.223 0.224 0.000 2.013 25 L HA -0.046 4.297 4.340 0.004 0.000 0.212 25 L C 2.809 179.815 176.870 0.227 0.000 1.073 25 L CA 2.474 57.482 54.840 0.280 0.000 0.753 25 L CB -1.598 40.564 42.059 0.172 0.000 0.890 25 L HN 0.996 nan 8.230 nan 0.000 0.432 26 A N -0.855 122.064 122.820 0.165 0.000 1.948 26 A HA -0.262 4.060 4.320 0.004 0.000 0.220 26 A C 2.158 179.805 177.584 0.105 0.000 1.177 26 A CA 2.086 54.223 52.037 0.166 0.000 0.636 26 A CB -0.742 18.361 19.000 0.171 0.000 0.815 26 A HN 0.622 nan 8.150 nan 0.000 0.449 27 N N -1.256 117.488 118.700 0.073 0.000 2.142 27 N HA -0.165 4.577 4.740 0.004 0.000 0.186 27 N C 1.660 177.172 175.510 0.003 0.000 1.023 27 N CA 1.435 54.519 53.050 0.057 0.000 0.852 27 N CB -0.349 38.129 38.487 -0.015 0.000 0.998 27 N HN 0.784 nan 8.380 nan 0.000 0.424 28 W N 1.240 122.543 121.300 0.005 0.000 2.363 28 W HA 0.003 4.665 4.660 0.003 0.000 0.296 28 W C 2.448 178.981 176.519 0.023 0.000 1.212 28 W CA 0.162 57.480 57.345 -0.044 0.000 1.260 28 W CB -0.113 29.314 29.460 -0.055 0.000 1.131 28 W HN 0.006 nan 8.180 nan 0.000 0.530 29 M N -0.821 118.919 119.600 0.232 0.000 2.086 29 M HA -0.202 4.280 4.480 0.004 0.000 0.261 29 M C 2.230 178.518 176.300 -0.020 0.000 1.067 29 M CA 1.277 56.668 55.300 0.152 0.000 1.116 29 M CB -1.947 30.760 32.600 0.179 0.000 1.348 29 M HN 0.193 nan 8.290 nan 0.000 0.407 30 c N 0.727 119.105 118.600 -0.369 0.000 2.429 30 c HA -0.159 4.413 4.570 0.004 0.000 0.277 30 c C 2.830 176.910 174.090 -0.016 0.000 1.262 30 c CA 0.899 56.854 56.329 -0.623 0.000 1.733 30 c CB -1.264 40.940 42.510 -0.510 0.000 2.010 30 c HN 0.534 nan 8.230 nan 0.000 0.483 31 L N 2.054 123.340 121.223 0.104 0.000 2.017 31 L HA 0.071 4.413 4.340 0.004 0.000 0.208 31 L C 2.637 179.588 176.870 0.134 0.000 1.073 31 L CA 2.683 57.606 54.840 0.138 0.000 0.745 31 L CB -1.057 40.994 42.059 -0.013 0.000 0.894 31 L HN 0.335 nan 8.230 nan 0.000 0.432 32 A N -0.377 122.562 122.820 0.198 0.000 1.902 32 A HA -0.254 4.069 4.320 0.004 0.000 0.217 32 A C 2.336 179.942 177.584 0.038 0.000 1.181 32 A CA 1.982 54.105 52.037 0.144 0.000 0.623 32 A CB -0.663 18.433 19.000 0.159 0.000 0.818 32 A HN 0.501 nan 8.150 nan 0.000 0.443 33 K N -0.824 119.551 120.400 -0.041 0.000 2.026 33 K HA -0.178 4.144 4.320 0.004 0.000 0.208 33 K C 1.565 177.850 176.600 -0.526 0.000 1.048 33 K CA 1.958 57.909 56.287 -0.559 0.000 0.929 33 K CB -0.635 31.589 32.500 -0.459 0.000 0.713 33 K HN 0.619 nan 8.250 nan 0.000 0.439 34 W N 1.060 122.313 121.300 -0.077 0.000 2.584 34 W HA 0.051 4.712 4.660 0.001 0.000 0.264 34 W C 2.041 178.552 176.519 -0.013 0.000 1.264 34 W CA 0.299 57.621 57.345 -0.039 0.000 1.306 34 W CB 0.255 29.701 29.460 -0.024 0.000 1.110 34 W HN 0.120 nan 8.180 nan 0.000 0.606 35 E N -0.446 119.844 120.200 0.151 0.000 2.076 35 E HA -0.093 4.260 4.350 0.004 0.000 0.190 35 E C 1.916 178.556 176.600 0.065 0.000 0.979 35 E CA 1.760 58.238 56.400 0.130 0.000 0.807 35 E CB -0.392 29.376 29.700 0.113 0.000 0.761 35 E HN 0.303 nan 8.360 nan 0.000 0.454 36 S N -2.386 113.307 115.700 -0.012 0.000 2.817 36 S HA 0.323 4.796 4.470 0.004 0.000 0.262 36 S C 1.231 175.774 174.600 -0.095 0.000 1.051 36 S CA 0.440 58.623 58.200 -0.029 0.000 1.185 36 S CB 0.954 64.147 63.200 -0.012 0.000 1.152 36 S HN 0.235 nan 8.310 nan 0.000 0.653 37 G N 1.539 110.198 108.800 -0.236 0.000 2.221 37 G HA2 -0.329 3.634 3.960 0.004 0.000 0.265 37 G HA3 -0.329 3.634 3.960 0.004 0.000 0.265 37 G C 0.282 175.023 174.900 -0.265 0.000 1.041 37 G CA 0.103 44.971 45.100 -0.386 0.000 0.807 37 G HN 1.044 nan 8.290 nan 0.000 0.502 38 Y N -3.147 117.112 120.300 -0.068 0.000 4.272 38 Y HA -0.259 4.295 4.550 0.006 0.000 0.232 38 Y C 1.008 176.932 175.900 0.039 0.000 1.149 38 Y CA 0.378 58.454 58.100 -0.040 0.000 1.961 38 Y CB -1.743 36.735 38.460 0.030 0.000 1.611 38 Y HN 0.586 nan 8.280 nan 0.000 0.682 39 N N 1.386 120.156 118.700 0.116 0.000 2.437 39 N HA 0.184 4.927 4.740 0.004 0.000 0.259 39 N C 0.875 176.426 175.510 0.069 0.000 0.983 39 N CA 0.349 53.455 53.050 0.094 0.000 0.937 39 N CB 1.260 39.773 38.487 0.044 0.000 1.122 39 N HN 0.216 nan 8.380 nan 0.000 0.499 40 T N 1.221 115.835 114.554 0.099 0.000 3.007 40 T HA -0.132 4.221 4.350 0.004 0.000 0.270 40 T C 1.103 175.846 174.700 0.072 0.000 1.107 40 T CA 0.922 63.065 62.100 0.073 0.000 1.118 40 T CB -0.149 68.786 68.868 0.111 0.000 0.889 40 T HN 0.686 nan 8.240 nan 0.000 0.506 41 R N 1.133 121.673 120.500 0.066 0.000 2.427 41 R HA 0.693 5.036 4.340 0.004 0.000 0.262 41 R C 0.760 177.101 176.300 0.068 0.000 0.943 41 R CA -0.077 56.067 56.100 0.074 0.000 1.081 41 R CB -0.195 30.139 30.300 0.058 0.000 1.166 41 R HN 0.300 nan 8.270 nan 0.000 0.534 42 A N 1.577 124.432 122.820 0.058 0.000 2.511 42 A HA 0.341 4.663 4.320 0.004 0.000 0.242 42 A C 0.231 177.839 177.584 0.041 0.000 1.069 42 A CA 0.453 52.516 52.037 0.043 0.000 0.763 42 A CB 0.109 19.131 19.000 0.037 0.000 1.001 42 A HN 0.499 nan 8.150 nan 0.000 0.498 43 T N -0.206 114.352 114.554 0.006 0.000 2.916 43 T HA 0.616 4.968 4.350 0.004 0.000 0.305 43 T C -0.963 173.714 174.700 -0.039 0.000 1.119 43 T CA -0.888 61.172 62.100 -0.067 0.000 1.008 43 T CB 1.570 70.376 68.868 -0.104 0.000 1.129 43 T HN 0.761 nan 8.240 nan 0.000 0.480 44 N N 0.649 119.313 118.700 -0.060 0.000 2.454 44 N HA 0.378 5.121 4.740 0.004 0.000 0.291 44 N C -1.984 173.549 175.510 0.039 0.000 1.079 44 N CA -0.721 52.336 53.050 0.012 0.000 0.893 44 N CB 1.585 40.092 38.487 0.033 0.000 1.512 44 N HN 0.833 nan 8.380 nan 0.000 0.497 45 Y N 2.903 123.170 120.300 -0.055 0.000 2.308 45 Y HA 0.475 5.027 4.550 0.002 0.000 0.329 45 Y C -0.530 175.364 175.900 -0.011 0.000 1.111 45 Y CA -0.589 57.485 58.100 -0.044 0.000 1.179 45 Y CB 0.896 39.336 38.460 -0.035 0.000 1.201 45 Y HN 0.480 nan 8.280 nan 0.000 0.483 46 N N 5.601 123.893 118.700 -0.680 0.000 2.621 46 N HA 0.215 4.957 4.740 0.004 0.000 0.237 46 N C 0.241 175.255 175.510 -0.826 0.000 0.997 46 N CA 0.155 52.894 53.050 -0.517 0.000 0.918 46 N CB 1.764 40.092 38.487 -0.265 0.000 1.122 46 N HN 0.873 nan 8.380 nan 0.000 0.510 47 A N 1.885 124.337 122.820 -0.614 0.000 2.019 47 A HA -0.055 4.267 4.320 0.004 0.000 0.219 47 A C 2.064 179.542 177.584 -0.176 0.000 1.164 47 A CA 1.791 53.626 52.037 -0.337 0.000 0.644 47 A CB -0.524 18.475 19.000 -0.002 0.000 0.805 47 A HN 0.610 nan 8.150 nan 0.000 0.449 48 G N 0.568 109.275 108.800 -0.154 0.000 2.446 48 G HA2 -0.238 3.724 3.960 0.004 0.000 0.217 48 G HA3 -0.238 3.724 3.960 0.004 0.000 0.217 48 G C 1.065 175.916 174.900 -0.082 0.000 1.168 48 G CA 1.411 46.460 45.100 -0.085 0.000 0.771 48 G HN 0.701 nan 8.290 nan 0.000 0.551 49 D N -1.425 118.903 120.400 -0.120 0.000 2.479 49 D HA 0.061 4.704 4.640 0.004 0.000 0.218 49 D C 0.799 177.039 176.300 -0.100 0.000 1.177 49 D CA -0.569 53.377 54.000 -0.090 0.000 0.830 49 D CB -0.308 40.449 40.800 -0.072 0.000 1.014 49 D HN 0.276 nan 8.370 nan 0.000 0.503 50 R N 0.070 120.476 120.500 -0.156 0.000 3.525 50 R HA -0.148 4.194 4.340 0.004 0.000 0.276 50 R C -0.253 176.053 176.300 0.009 0.000 1.116 50 R CA 0.974 57.043 56.100 -0.053 0.000 0.745 50 R CB -2.702 27.651 30.300 0.088 0.000 1.185 50 R HN 0.517 nan 8.270 nan 0.000 0.454 51 S N -1.648 113.977 115.700 -0.125 0.000 2.689 51 S HA 0.774 5.246 4.470 0.004 0.000 0.306 51 S C -0.033 174.578 174.600 0.018 0.000 1.104 51 S CA -0.695 57.503 58.200 -0.005 0.000 0.973 51 S CB 2.897 66.073 63.200 -0.041 0.000 1.121 51 S HN 0.084 nan 8.310 nan 0.000 0.523 52 T N 1.591 116.210 114.554 0.107 0.000 2.886 52 T HA 0.485 4.837 4.350 0.004 0.000 0.292 52 T C -1.731 172.946 174.700 -0.038 0.000 1.012 52 T CA -0.708 61.391 62.100 -0.002 0.000 0.982 52 T CB 1.367 70.157 68.868 -0.130 0.000 1.018 52 T HN 0.627 nan 8.240 nan 0.000 0.451 53 D N 1.906 122.258 120.400 -0.079 0.000 2.225 53 D HA 0.369 5.011 4.640 0.004 0.000 0.248 53 D C -0.817 175.442 176.300 -0.068 0.000 1.096 53 D CA 0.050 54.092 54.000 0.071 0.000 0.863 53 D CB 1.149 42.024 40.800 0.125 0.000 1.156 53 D HN 0.437 nan 8.370 nan 0.000 0.450 54 Y N 0.217 120.625 120.300 0.180 0.000 2.446 54 Y HA 0.484 5.038 4.550 0.005 0.000 0.345 54 Y C 1.196 177.177 175.900 0.135 0.000 0.984 54 Y CA -0.338 57.848 58.100 0.144 0.000 1.058 54 Y CB 2.160 40.700 38.460 0.134 0.000 1.220 54 Y HN 0.644 nan 8.280 nan 0.000 0.455 55 G N 1.926 110.878 108.800 0.253 0.000 2.645 55 G HA2 -0.321 3.642 3.960 0.004 0.000 0.239 55 G HA3 -0.321 3.642 3.960 0.004 0.000 0.239 55 G C 0.676 175.600 174.900 0.040 0.000 1.331 55 G CA 0.079 45.261 45.100 0.136 0.000 0.890 55 G HN 0.873 nan 8.290 nan 0.000 0.572 56 I N -0.517 119.990 120.570 -0.106 0.000 2.361 56 I HA 0.018 4.190 4.170 0.004 0.000 0.251 56 I C 1.988 177.882 176.117 -0.371 0.000 1.133 56 I CA 1.774 62.896 61.300 -0.296 0.000 1.413 56 I CB -0.143 37.546 38.000 -0.518 0.000 1.073 56 I HN 0.397 nan 8.210 nan 0.000 0.424 57 F N 0.248 120.214 119.950 0.026 0.000 2.664 57 F HA 0.204 4.733 4.527 0.004 0.000 0.303 57 F C 0.584 176.475 175.800 0.152 0.000 1.092 57 F CA -0.485 57.498 58.000 -0.029 0.000 1.305 57 F CB 0.236 39.194 39.000 -0.070 0.000 1.054 57 F HN -0.047 nan 8.300 nan 0.000 0.565 58 Q N 1.411 121.397 119.800 0.310 0.000 2.443 58 Q HA -0.206 4.137 4.340 0.004 0.000 0.337 58 Q C -0.279 176.000 176.000 0.466 0.000 1.401 58 Q CA 0.665 56.666 55.803 0.331 0.000 0.943 58 Q CB -1.785 27.116 28.738 0.272 0.000 1.177 58 Q HN 0.534 nan 8.270 nan 0.000 0.394 59 I N 1.191 122.045 120.570 0.473 0.000 2.471 59 I HA 0.051 4.224 4.170 0.004 0.000 0.286 59 I C 1.293 177.688 176.117 0.464 0.000 1.079 59 I CA 0.013 61.579 61.300 0.444 0.000 1.398 59 I CB 0.513 38.729 38.000 0.360 0.000 1.403 59 I HN 0.158 nan 8.210 nan 0.000 0.530 60 N N 4.145 123.142 118.700 0.495 0.000 2.497 60 N HA -0.012 4.730 4.740 0.004 0.000 0.271 60 N C 1.069 176.833 175.510 0.422 0.000 1.142 60 N CA -0.035 53.285 53.050 0.451 0.000 0.965 60 N CB 1.224 39.956 38.487 0.408 0.000 1.077 60 N HN 0.714 nan 8.380 nan 0.000 0.462 61 S N 3.456 119.350 115.700 0.323 0.000 2.515 61 S HA -0.115 4.358 4.470 0.004 0.000 0.231 61 S C 1.732 176.332 174.600 -0.001 0.000 0.987 61 S CA 0.408 58.737 58.200 0.215 0.000 0.936 61 S CB -0.017 63.371 63.200 0.314 0.000 0.766 61 S HN 0.717 nan 8.310 nan 0.000 0.528 62 R N -0.010 120.402 120.500 -0.148 0.000 2.115 62 R HA -0.031 4.311 4.340 0.004 0.000 0.230 62 R C 1.126 177.000 176.300 -0.709 0.000 1.111 62 R CA 1.609 57.406 56.100 -0.506 0.000 0.976 62 R CB -0.164 29.633 30.300 -0.838 0.000 0.870 62 R HN 0.643 nan 8.270 nan 0.000 0.445 63 Y N -3.607 116.525 120.300 -0.280 0.000 2.585 63 Y HA 0.162 4.714 4.550 0.003 0.000 0.272 63 Y C 1.201 176.642 175.900 -0.765 0.000 1.119 63 Y CA -0.500 57.201 58.100 -0.665 0.000 1.255 63 Y CB 0.070 37.840 38.460 -1.150 0.000 1.284 63 Y HN 0.001 nan 8.280 nan 0.000 0.499 64 W N 0.027 121.405 121.300 0.130 0.000 2.683 64 W HA 0.275 4.937 4.660 0.003 0.000 0.267 64 W C 0.536 177.055 176.519 0.000 0.000 1.243 64 W CA -0.091 57.287 57.345 0.056 0.000 1.380 64 W CB 0.199 29.712 29.460 0.088 0.000 1.063 64 W HN -0.003 nan 8.180 nan 0.000 0.599 65 c N -0.500 118.209 118.600 0.182 0.000 3.080 65 c HA 0.685 5.257 4.570 0.004 0.000 0.307 65 c C -0.592 173.498 174.090 -0.001 0.000 1.311 65 c CA -1.335 55.033 56.329 0.064 0.000 1.533 65 c CB 1.009 43.540 42.510 0.035 0.000 1.970 65 c HN 0.162 nan 8.230 nan 0.000 0.467 66 N N 0.827 119.506 118.700 -0.035 0.000 2.419 66 N HA 0.504 5.246 4.740 0.004 0.000 0.277 66 N C -0.094 175.385 175.510 -0.051 0.000 1.006 66 N CA -0.106 52.924 53.050 -0.034 0.000 0.923 66 N CB 1.114 39.587 38.487 -0.025 0.000 1.140 66 N HN 0.868 nan 8.380 nan 0.000 0.488 67 D N 1.949 122.341 120.400 -0.014 0.000 2.503 67 D HA 0.202 4.844 4.640 0.004 0.000 0.218 67 D C 1.198 177.517 176.300 0.033 0.000 1.183 67 D CA 0.226 54.230 54.000 0.007 0.000 0.827 67 D CB -0.363 40.492 40.800 0.092 0.000 1.034 67 D HN 0.687 nan 8.370 nan 0.000 0.510 68 G N 2.233 111.044 108.800 0.018 0.000 2.451 68 G HA2 -0.501 3.461 3.960 0.004 0.000 0.253 68 G HA3 -0.501 3.461 3.960 0.004 0.000 0.253 68 G C 1.177 176.093 174.900 0.026 0.000 1.033 68 G CA 1.171 46.282 45.100 0.017 0.000 0.633 68 G HN 0.625 nan 8.290 nan 0.000 0.537 69 K N 0.040 120.468 120.400 0.047 0.000 2.379 69 K HA 0.285 4.608 4.320 0.004 0.000 0.194 69 K C 0.408 177.044 176.600 0.061 0.000 1.031 69 K CA 0.904 57.222 56.287 0.052 0.000 1.037 69 K CB 0.093 32.627 32.500 0.058 0.000 0.824 69 K HN 0.266 nan 8.250 nan 0.000 0.516 70 T N 4.316 118.905 114.554 0.058 0.000 2.761 70 T HA 0.209 4.561 4.350 0.004 0.000 0.296 70 T C -2.512 172.186 174.700 -0.003 0.000 0.934 70 T CA -1.352 60.772 62.100 0.039 0.000 1.091 70 T CB 1.041 69.924 68.868 0.025 0.000 0.896 70 T HN 0.055 nan 8.240 nan 0.000 0.515 71 P HA 0.239 nan 4.420 nan 0.000 0.264 71 P C 0.357 177.625 177.300 -0.052 0.000 1.193 71 P CA 0.083 63.170 63.100 -0.021 0.000 0.763 71 P CB 0.192 31.884 31.700 -0.014 0.000 0.810 72 A N 1.850 124.641 122.820 -0.048 0.000 2.665 72 A HA -0.063 4.260 4.320 0.004 0.000 0.301 72 A C 0.786 178.307 177.584 -0.104 0.000 1.509 72 A CA 0.935 52.934 52.037 -0.063 0.000 0.789 72 A CB -1.951 17.016 19.000 -0.056 0.000 1.024 72 A HN 0.716 nan 8.150 nan 0.000 0.460 73 A N -0.872 121.882 122.820 -0.110 0.000 2.264 73 A HA 0.825 5.147 4.320 0.004 0.000 0.304 73 A C 0.648 178.150 177.584 -0.136 0.000 1.100 73 A CA 0.123 52.062 52.037 -0.165 0.000 0.839 73 A CB 0.837 19.753 19.000 -0.141 0.000 1.121 73 A HN 1.944 nan 8.150 nan 0.000 0.496 74 V N -1.190 118.620 119.914 -0.174 0.000 3.166 74 V HA 0.762 4.884 4.120 0.004 0.000 0.317 74 V C -0.323 175.676 176.094 -0.159 0.000 1.136 74 V CA -0.832 61.381 62.300 -0.146 0.000 1.035 74 V CB 2.003 33.740 31.823 -0.143 0.000 1.110 74 V HN 0.823 nan 8.190 nan 0.000 0.450 75 N N 0.115 118.709 118.700 -0.177 0.000 2.733 75 N HA 0.492 5.234 4.740 0.004 0.000 0.271 75 N C 0.601 175.881 175.510 -0.383 0.000 1.720 75 N CA 0.214 53.146 53.050 -0.197 0.000 0.803 75 N CB 0.910 39.309 38.487 -0.146 0.000 1.208 75 N HN 1.011 nan 8.380 nan 0.000 0.498 76 A N -0.010 122.645 122.820 -0.275 0.000 1.978 76 A HA -0.125 4.198 4.320 0.004 0.000 0.220 76 A C 1.879 179.407 177.584 -0.093 0.000 1.170 76 A CA 1.292 53.202 52.037 -0.213 0.000 0.636 76 A CB -0.495 18.411 19.000 -0.156 0.000 0.810 76 A HN 0.631 nan 8.150 nan 0.000 0.448 77 c N -1.979 116.655 118.600 0.057 0.000 2.618 77 c HA 0.238 4.810 4.570 0.004 0.000 0.264 77 c C 0.584 174.743 174.090 0.116 0.000 1.334 77 c CA 0.077 56.493 56.329 0.146 0.000 1.731 77 c CB -1.912 40.714 42.510 0.194 0.000 1.852 77 c HN 0.804 nan 8.230 nan 0.000 0.566 78 H N -0.667 118.458 119.070 0.092 0.000 2.677 78 H HA -0.138 4.420 4.556 0.004 0.000 0.321 78 H C -0.472 174.882 175.328 0.043 0.000 1.171 78 H CA 0.534 56.614 56.048 0.054 0.000 1.139 78 H CB -1.707 28.082 29.762 0.044 0.000 1.515 78 H HN 0.466 nan 8.280 nan 0.000 0.423 79 L N -0.426 120.841 121.223 0.074 0.000 2.424 79 L HA 0.467 4.810 4.340 0.004 0.000 0.258 79 L C 0.325 177.198 176.870 0.005 0.000 0.995 79 L CA -0.999 53.870 54.840 0.048 0.000 0.821 79 L CB 2.203 44.291 42.059 0.048 0.000 1.383 79 L HN 0.239 nan 8.230 nan 0.000 0.410 80 S N -0.391 115.301 115.700 -0.013 0.000 2.580 80 S HA 0.089 4.562 4.470 0.004 0.000 0.274 80 S C 1.058 175.589 174.600 -0.115 0.000 1.329 80 S CA -0.645 57.524 58.200 -0.053 0.000 1.036 80 S CB 1.040 64.215 63.200 -0.041 0.000 0.919 80 S HN 0.715 nan 8.310 nan 0.000 0.515 81 c N 3.348 121.807 118.600 -0.234 0.000 2.419 81 c HA -0.014 4.559 4.570 0.004 0.000 0.283 81 c C 3.017 176.860 174.090 -0.411 0.000 1.373 81 c CA 0.985 57.012 56.329 -0.505 0.000 1.781 81 c CB -1.910 39.918 42.510 -1.137 0.000 1.886 81 c HN 0.998 nan 8.230 nan 0.000 0.520 82 S N 1.134 116.704 115.700 -0.215 0.000 2.399 82 S HA -0.133 4.340 4.470 0.004 0.000 0.231 82 S C 2.026 176.602 174.600 -0.041 0.000 1.022 82 S CA 1.484 59.631 58.200 -0.088 0.000 0.983 82 S CB -0.246 62.930 63.200 -0.040 0.000 0.803 82 S HN 0.642 nan 8.310 nan 0.000 0.480 83 A N 0.969 123.764 122.820 -0.041 0.000 2.070 83 A HA 0.129 4.451 4.320 0.004 0.000 0.220 83 A C 1.869 179.461 177.584 0.014 0.000 1.159 83 A CA 1.040 53.074 52.037 -0.005 0.000 0.656 83 A CB -0.550 18.452 19.000 0.003 0.000 0.800 83 A HN 0.614 nan 8.150 nan 0.000 0.453 84 L N -0.921 120.305 121.223 0.006 0.000 2.612 84 L HA 0.188 4.530 4.340 0.004 0.000 0.230 84 L C 0.747 177.676 176.870 0.098 0.000 1.140 84 L CA 0.066 54.945 54.840 0.065 0.000 0.896 84 L CB -0.055 42.067 42.059 0.106 0.000 1.065 84 L HN 0.307 nan 8.230 nan 0.000 0.447 85 L N -0.780 120.490 121.223 0.077 0.000 3.014 85 L HA 0.247 4.590 4.340 0.004 0.000 0.263 85 L C 0.328 177.235 176.870 0.063 0.000 1.207 85 L CA -0.122 54.776 54.840 0.097 0.000 1.017 85 L CB 0.313 42.447 42.059 0.125 0.000 1.360 85 L HN 0.267 nan 8.230 nan 0.000 0.560 86 Q N -0.044 119.786 119.800 0.050 0.000 2.260 86 Q HA 0.078 4.420 4.340 0.004 0.000 0.238 86 Q C 0.113 176.142 176.000 0.049 0.000 0.948 86 Q CA -0.536 55.290 55.803 0.039 0.000 0.895 86 Q CB 1.608 30.365 28.738 0.031 0.000 1.218 86 Q HN 0.011 nan 8.270 nan 0.000 0.470 87 D N 0.356 120.776 120.400 0.033 0.000 2.144 87 D HA -0.113 4.529 4.640 0.004 0.000 0.200 87 D C 0.218 176.562 176.300 0.074 0.000 0.978 87 D CA 0.977 54.993 54.000 0.026 0.000 0.833 87 D CB 0.077 40.859 40.800 -0.029 0.000 0.961 87 D HN 0.371 nan 8.370 nan 0.000 0.470 88 N N 1.117 119.850 118.700 0.055 0.000 2.442 88 N HA 0.010 4.752 4.740 0.004 0.000 0.265 88 N C 0.805 176.357 175.510 0.070 0.000 1.138 88 N CA -0.067 53.025 53.050 0.070 0.000 0.956 88 N CB 0.839 39.347 38.487 0.035 0.000 1.067 88 N HN 0.130 nan 8.380 nan 0.000 0.474 89 I N 1.377 121.995 120.570 0.079 0.000 3.810 89 I HA 0.216 4.388 4.170 0.004 0.000 0.322 89 I C 1.544 177.653 176.117 -0.014 0.000 1.288 89 I CA -0.334 60.971 61.300 0.008 0.000 1.143 89 I CB 0.071 38.016 38.000 -0.090 0.000 1.012 89 I HN 0.343 nan 8.210 nan 0.000 0.423 90 A N 1.918 124.734 122.820 -0.006 0.000 1.883 90 A HA -0.218 4.104 4.320 0.004 0.000 0.217 90 A C 1.930 179.500 177.584 -0.022 0.000 1.186 90 A CA 2.270 54.293 52.037 -0.025 0.000 0.624 90 A CB -0.574 18.417 19.000 -0.016 0.000 0.822 90 A HN 0.500 nan 8.150 nan 0.000 0.444 91 D N -0.144 120.256 120.400 0.000 0.000 2.144 91 D HA -0.008 4.634 4.640 0.004 0.000 0.200 91 D C 2.239 178.555 176.300 0.026 0.000 0.978 91 D CA 1.423 55.429 54.000 0.011 0.000 0.833 91 D CB -0.435 40.378 40.800 0.022 0.000 0.961 91 D HN 0.434 nan 8.370 nan 0.000 0.470 92 A N 0.688 123.536 122.820 0.047 0.000 1.933 92 A HA -0.116 4.206 4.320 0.004 0.000 0.218 92 A C 2.523 180.186 177.584 0.131 0.000 1.175 92 A CA 1.016 53.124 52.037 0.118 0.000 0.628 92 A CB -0.677 18.387 19.000 0.105 0.000 0.814 92 A HN 0.135 nan 8.150 nan 0.000 0.444 93 V N -0.201 119.739 119.914 0.043 0.000 2.358 93 V HA -0.225 3.897 4.120 0.004 0.000 0.246 93 V C 3.047 179.003 176.094 -0.230 0.000 1.047 93 V CA 1.832 64.061 62.300 -0.119 0.000 1.035 93 V CB -1.103 30.614 31.823 -0.175 0.000 0.658 93 V HN 0.614 nan 8.190 nan 0.000 0.452 94 A N -1.220 121.518 122.820 -0.137 0.000 1.902 94 A HA -0.295 4.027 4.320 0.004 0.000 0.217 94 A C 2.412 179.937 177.584 -0.098 0.000 1.181 94 A CA 2.148 54.108 52.037 -0.128 0.000 0.623 94 A CB -1.177 17.792 19.000 -0.052 0.000 0.818 94 A HN 0.600 nan 8.150 nan 0.000 0.443 95 c N -0.869 117.706 118.600 -0.041 0.000 2.446 95 c HA 0.161 4.733 4.570 0.004 0.000 0.277 95 c C 3.183 177.209 174.090 -0.105 0.000 1.275 95 c CA 1.052 57.374 56.329 -0.012 0.000 1.727 95 c CB -1.292 41.257 42.510 0.064 0.000 2.010 95 c HN 0.671 nan 8.230 nan 0.000 0.486 96 A N 0.160 122.895 122.820 -0.142 0.000 1.933 96 A HA -0.174 4.148 4.320 0.004 0.000 0.218 96 A C 2.208 179.691 177.584 -0.168 0.000 1.175 96 A CA 1.760 53.675 52.037 -0.202 0.000 0.628 96 A CB -0.555 18.000 19.000 -0.741 0.000 0.814 96 A HN 0.755 nan 8.150 nan 0.000 0.444 97 K N -0.924 119.285 120.400 -0.319 0.000 2.097 97 K HA -0.164 4.159 4.320 0.004 0.000 0.206 97 K C 2.325 178.918 176.600 -0.011 0.000 1.049 97 K CA 1.478 57.569 56.287 -0.328 0.000 0.933 97 K CB -0.125 31.931 32.500 -0.739 0.000 0.717 97 K HN 0.348 nan 8.250 nan 0.000 0.442 98 R N 1.323 121.795 120.500 -0.047 0.000 2.081 98 R HA -0.092 4.251 4.340 0.004 0.000 0.235 98 R C 1.856 178.123 176.300 -0.055 0.000 1.131 98 R CA 1.354 57.475 56.100 0.035 0.000 0.960 98 R CB -0.789 29.567 30.300 0.092 0.000 0.856 98 R HN -0.045 nan 8.270 nan 0.000 0.436 99 V N 0.778 120.476 119.914 -0.361 0.000 2.287 99 V HA -0.241 3.881 4.120 0.004 0.000 0.248 99 V C 2.282 178.204 176.094 -0.286 0.000 1.053 99 V CA 1.908 63.749 62.300 -0.765 0.000 1.027 99 V CB -0.640 30.516 31.823 -1.112 0.000 0.646 99 V HN 0.466 nan 8.190 nan 0.000 0.447 100 V N -1.558 118.328 119.914 -0.046 0.000 3.141 100 V HA -0.039 4.083 4.120 0.004 0.000 0.265 100 V C 2.214 178.350 176.094 0.069 0.000 1.126 100 V CA 1.232 63.561 62.300 0.048 0.000 1.141 100 V CB -0.992 30.951 31.823 0.200 0.000 0.743 100 V HN 0.420 nan 8.190 nan 0.000 0.492 101 R N 0.479 121.042 120.500 0.106 0.000 2.189 101 R HA 0.035 4.378 4.340 0.004 0.000 0.218 101 R C 0.419 176.747 176.300 0.048 0.000 1.074 101 R CA 0.702 56.856 56.100 0.089 0.000 0.991 101 R CB -0.236 30.140 30.300 0.127 0.000 0.883 101 R HN 0.542 nan 8.270 nan 0.000 0.457 102 D N -0.059 120.370 120.400 0.048 0.000 2.371 102 D HA 0.041 4.683 4.640 0.004 0.000 0.242 102 D C -1.407 174.888 176.300 -0.008 0.000 1.218 102 D CA -1.728 52.296 54.000 0.039 0.000 0.945 102 D CB 0.345 41.194 40.800 0.081 0.000 1.137 102 D HN -0.229 nan 8.370 nan 0.000 0.464 103 P HA -0.210 nan 4.420 nan 0.000 0.217 103 P C 1.021 178.291 177.300 -0.049 0.000 1.158 103 P CA 1.688 64.771 63.100 -0.029 0.000 0.887 103 P CB 0.195 31.879 31.700 -0.026 0.000 0.792 104 Q N -1.384 118.379 119.800 -0.061 0.000 2.291 104 Q HA 0.021 4.364 4.340 0.004 0.000 0.205 104 Q C 1.478 177.402 176.000 -0.126 0.000 0.970 104 Q CA 0.807 56.560 55.803 -0.083 0.000 0.876 104 Q CB -0.523 28.160 28.738 -0.092 0.000 0.935 104 Q HN 0.270 nan 8.270 nan 0.000 0.455 105 G N 1.310 110.034 108.800 -0.127 0.000 2.574 105 G HA2 -0.381 3.581 3.960 0.004 0.000 0.286 105 G HA3 -0.381 3.581 3.960 0.004 0.000 0.286 105 G C 0.523 175.279 174.900 -0.240 0.000 1.212 105 G CA 0.164 45.166 45.100 -0.163 0.000 0.979 105 G HN 0.336 nan 8.290 nan 0.000 0.557 106 I N 1.821 122.138 120.570 -0.422 0.000 2.567 106 I HA -0.006 4.166 4.170 0.004 0.000 0.257 106 I C 2.598 178.395 176.117 -0.533 0.000 1.184 106 I CA 1.845 62.751 61.300 -0.656 0.000 1.451 106 I CB -0.321 36.888 38.000 -1.318 0.000 1.089 106 I HN 0.485 nan 8.210 nan 0.000 0.441 107 R N 0.150 120.418 120.500 -0.386 0.000 2.357 107 R HA 0.018 4.361 4.340 0.004 0.000 0.202 107 R C 2.212 178.509 176.300 -0.004 0.000 1.047 107 R CA 0.709 56.774 56.100 -0.058 0.000 1.034 107 R CB -0.413 29.892 30.300 0.008 0.000 0.875 107 R HN 0.441 nan 8.270 nan 0.000 0.473 108 A N 0.725 123.460 122.820 -0.141 0.000 1.978 108 A HA -0.137 4.185 4.320 0.004 0.000 0.220 108 A C 0.379 177.808 177.584 -0.258 0.000 1.170 108 A CA 0.694 52.548 52.037 -0.304 0.000 0.636 108 A CB -0.187 18.414 19.000 -0.666 0.000 0.810 108 A HN 0.299 nan 8.150 nan 0.000 0.448 109 W N 0.036 121.347 121.300 0.019 0.000 2.332 109 W HA 0.371 5.033 4.660 0.003 0.000 0.306 109 W C 0.781 177.391 176.519 0.153 0.000 1.149 109 W CA -0.835 56.570 57.345 0.100 0.000 1.271 109 W CB 1.053 30.590 29.460 0.128 0.000 1.243 109 W HN -0.017 nan 8.180 nan 0.000 0.459 110 V N 3.967 124.053 119.914 0.286 0.000 2.392 110 V HA -0.346 3.776 4.120 0.004 0.000 0.249 110 V C 2.319 178.532 176.094 0.199 0.000 1.059 110 V CA 2.669 65.090 62.300 0.201 0.000 1.051 110 V CB -0.994 30.908 31.823 0.132 0.000 0.658 110 V HN 0.735 nan 8.190 nan 0.000 0.455 111 A N -1.189 121.778 122.820 0.246 0.000 1.972 111 A HA -0.289 4.034 4.320 0.004 0.000 0.219 111 A C 1.937 179.598 177.584 0.128 0.000 1.169 111 A CA 1.936 54.073 52.037 0.166 0.000 0.635 111 A CB -0.849 18.286 19.000 0.225 0.000 0.810 111 A HN 0.770 nan 8.150 nan 0.000 0.446 112 W N 0.579 121.931 121.300 0.087 0.000 2.381 112 W HA -0.144 4.518 4.660 0.004 0.000 0.301 112 W C 2.277 178.782 176.519 -0.024 0.000 1.205 112 W CA 1.829 59.184 57.345 0.016 0.000 1.285 112 W CB -0.115 29.371 29.460 0.043 0.000 1.133 112 W HN 0.243 nan 8.180 nan 0.000 0.521 113 R N 0.149 120.756 120.500 0.177 0.000 2.081 113 R HA -0.174 4.168 4.340 0.004 0.000 0.235 113 R C 1.953 178.129 176.300 -0.207 0.000 1.131 113 R CA 1.907 57.987 56.100 -0.033 0.000 0.960 113 R CB -0.686 29.697 30.300 0.139 0.000 0.856 113 R HN 0.171 nan 8.270 nan 0.000 0.436 114 N N 0.329 118.939 118.700 -0.150 0.000 2.106 114 N HA -0.119 4.623 4.740 0.004 0.000 0.188 114 N C 1.191 176.497 175.510 -0.340 0.000 1.029 114 N CA 1.302 54.230 53.050 -0.203 0.000 0.848 114 N CB 0.018 38.413 38.487 -0.153 0.000 1.007 114 N HN 0.269 nan 8.380 nan 0.000 0.423 115 R N -1.189 119.038 120.500 -0.456 0.000 2.476 115 R HA 0.389 4.731 4.340 0.004 0.000 0.276 115 R C 0.504 176.487 176.300 -0.529 0.000 0.941 115 R CA 0.085 55.810 56.100 -0.624 0.000 1.088 115 R CB -0.294 29.269 30.300 -1.228 0.000 1.216 115 R HN 0.206 nan 8.270 nan 0.000 0.533 116 c N -0.045 118.172 118.600 -0.638 0.000 3.054 116 c HA 0.176 4.748 4.570 0.004 0.000 0.527 116 c C 1.064 174.617 174.090 -0.896 0.000 1.347 116 c CA -0.238 55.666 56.329 -0.708 0.000 2.453 116 c CB 0.266 42.237 42.510 -0.898 0.000 3.406 116 c HN 0.459 nan 8.230 nan 0.000 0.562 117 Q N 2.256 121.263 119.800 -1.321 0.000 2.263 117 Q HA 0.040 4.383 4.340 0.004 0.000 0.289 117 Q C -0.064 175.662 176.000 -0.457 0.000 1.061 117 Q CA 0.912 56.062 55.803 -1.089 0.000 0.927 117 Q CB -0.176 28.006 28.738 -0.928 0.000 1.154 117 Q HN 0.659 nan 8.270 nan 0.000 0.378 118 N N 1.926 120.472 118.700 -0.257 0.000 2.725 118 N HA -0.219 4.523 4.740 0.004 0.000 0.249 118 N C -1.044 174.392 175.510 -0.124 0.000 1.103 118 N CA 0.445 53.416 53.050 -0.132 0.000 0.707 118 N CB -0.282 38.144 38.487 -0.103 0.000 1.043 118 N HN 0.538 nan 8.380 nan 0.000 0.553 119 R N 0.458 120.873 120.500 -0.142 0.000 2.828 119 R HA 0.288 4.630 4.340 0.004 0.000 0.264 119 R C -0.502 175.786 176.300 -0.019 0.000 1.022 119 R CA -0.741 55.307 56.100 -0.087 0.000 1.021 119 R CB 0.720 30.951 30.300 -0.115 0.000 1.163 119 R HN 0.008 nan 8.270 nan 0.000 0.494 120 D N 1.873 122.284 120.400 0.019 0.000 2.365 120 D HA 0.074 4.717 4.640 0.004 0.000 0.237 120 D C 0.680 177.052 176.300 0.120 0.000 1.190 120 D CA -0.201 53.830 54.000 0.052 0.000 0.867 120 D CB 0.858 41.681 40.800 0.038 0.000 1.050 120 D HN 0.342 nan 8.370 nan 0.000 0.491 121 V N 2.010 122.019 119.914 0.158 0.000 3.271 121 V HA 0.266 4.388 4.120 0.004 0.000 0.327 121 V C 1.774 178.053 176.094 0.309 0.000 1.389 121 V CA -0.202 62.293 62.300 0.325 0.000 1.156 121 V CB -0.334 31.643 31.823 0.255 0.000 1.103 121 V HN 0.297 nan 8.190 nan 0.000 0.453 122 R N 1.816 122.415 120.500 0.166 0.000 2.091 122 R HA -0.213 4.129 4.340 0.004 0.000 0.238 122 R C 2.399 178.762 176.300 0.104 0.000 1.136 122 R CA 2.276 58.448 56.100 0.120 0.000 0.959 122 R CB -0.426 29.916 30.300 0.070 0.000 0.856 122 R HN 0.877 nan 8.270 nan 0.000 0.437 123 Q N -0.292 119.535 119.800 0.045 0.000 2.248 123 Q HA -0.224 4.118 4.340 0.004 0.000 0.208 123 Q C 1.154 177.085 176.000 -0.115 0.000 0.984 123 Q CA 1.705 57.464 55.803 -0.073 0.000 0.875 123 Q CB -0.459 28.172 28.738 -0.179 0.000 0.910 123 Q HN 0.462 nan 8.270 nan 0.000 0.433 124 Y N 0.968 121.321 120.300 0.089 0.000 2.373 124 Y HA -0.064 4.487 4.550 0.003 0.000 0.293 124 Y C 2.208 178.154 175.900 0.078 0.000 1.129 124 Y CA 1.162 59.326 58.100 0.106 0.000 1.226 124 Y CB 0.451 38.996 38.460 0.142 0.000 1.000 124 Y HN 0.242 nan 8.280 nan 0.000 0.549 125 V N -3.894 116.132 119.914 0.185 0.000 3.477 125 V HA 0.214 4.337 4.120 0.004 0.000 0.297 125 V C 0.291 176.429 176.094 0.072 0.000 1.433 125 V CA -0.366 62.005 62.300 0.119 0.000 1.052 125 V CB -0.108 31.787 31.823 0.119 0.000 0.895 125 V HN -0.080 nan 8.190 nan 0.000 0.438 126 Q N 1.901 121.736 119.800 0.057 0.000 2.330 126 Q HA 0.401 4.743 4.340 0.004 0.000 0.279 126 Q C 1.460 177.476 176.000 0.026 0.000 1.024 126 Q CA 1.369 57.193 55.803 0.035 0.000 0.900 126 Q CB 0.546 29.297 28.738 0.022 0.000 1.221 126 Q HN 0.979 nan 8.270 nan 0.000 0.396 127 G N 1.584 110.397 108.800 0.023 0.000 2.179 127 G HA2 -0.329 3.633 3.960 0.004 0.000 0.260 127 G HA3 -0.329 3.633 3.960 0.004 0.000 0.260 127 G C 0.759 175.670 174.900 0.019 0.000 0.977 127 G CA 0.274 45.384 45.100 0.018 0.000 0.641 127 G HN 0.657 nan 8.290 nan 0.000 0.533 128 c N 0.832 119.446 118.600 0.024 0.000 2.618 128 c HA 0.547 5.119 4.570 0.004 0.000 0.264 128 c C 2.265 176.367 174.090 0.020 0.000 1.334 128 c CA 0.459 56.800 56.329 0.021 0.000 1.731 128 c CB -0.932 41.593 42.510 0.025 0.000 1.852 128 c HN 2.088 nan 8.230 nan 0.000 0.566 129 G N 1.439 110.252 108.800 0.022 0.000 2.225 129 G HA2 -0.140 3.822 3.960 0.004 0.000 0.264 129 G HA3 -0.140 3.822 3.960 0.004 0.000 0.264 129 G C -0.024 174.890 174.900 0.023 0.000 1.060 129 G CA 0.589 45.701 45.100 0.020 0.000 0.833 129 G HN 0.946 nan 8.290 nan 0.000 0.498 130 V N 0.000 119.932 119.914 0.030 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.320 62.300 0.034 0.000 1.235 130 V CB 0.000 31.846 31.823 0.038 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556