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 1b7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LLKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN 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 0.000 176.579 176.600 -0.034 0.000 0.988 1 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 1 K CB 0.000 32.344 32.500 -0.260 0.000 1.064 2 V N 5.150 125.039 119.914 -0.042 0.000 2.313 2 V HA 0.400 4.522 4.120 0.004 0.000 0.278 2 V C -0.304 175.823 176.094 0.056 0.000 1.017 2 V CA -0.608 61.732 62.300 0.068 0.000 0.823 2 V CB 0.256 32.111 31.823 0.053 0.000 1.010 2 V HN 0.564 nan 8.190 nan 0.000 0.443 3 F N 2.354 122.318 119.950 0.022 0.000 2.496 3 F HA 0.235 4.763 4.527 0.003 0.000 0.344 3 F C 1.206 176.972 175.800 -0.057 0.000 1.155 3 F CA 0.227 58.197 58.000 -0.050 0.000 1.302 3 F CB 0.621 39.534 39.000 -0.145 0.000 1.159 3 F HN 0.435 nan 8.300 nan 0.000 0.595 4 E N 1.763 122.031 120.200 0.114 0.000 2.319 4 E HA 0.154 4.506 4.350 0.004 0.000 0.268 4 E C 0.988 177.528 176.600 -0.100 0.000 1.050 4 E CA -0.579 55.843 56.400 0.037 0.000 0.878 4 E CB 1.351 31.064 29.700 0.022 0.000 1.066 4 E HN 0.570 nan 8.360 nan 0.000 0.406 5 R N 1.531 121.950 120.500 -0.135 0.000 2.154 5 R HA -0.248 4.095 4.340 0.004 0.000 0.236 5 R C 1.883 178.065 176.300 -0.197 0.000 1.121 5 R CA 2.568 58.512 56.100 -0.259 0.000 0.915 5 R CB -0.567 29.723 30.300 -0.016 0.000 0.856 5 R HN 0.656 nan 8.270 nan 0.000 0.431 6 c N 0.586 119.138 118.600 -0.079 0.000 2.432 6 c HA -0.033 4.539 4.570 0.004 0.000 0.280 6 c C 2.580 176.641 174.090 -0.048 0.000 1.353 6 c CA 0.809 57.107 56.329 -0.051 0.000 1.766 6 c CB -0.922 41.577 42.510 -0.018 0.000 1.924 6 c HN 0.684 nan 8.230 nan 0.000 0.509 7 E N 0.782 120.966 120.200 -0.026 0.000 2.077 7 E HA -0.236 4.116 4.350 0.004 0.000 0.193 7 E C 2.071 178.687 176.600 0.026 0.000 0.989 7 E CA 1.166 57.585 56.400 0.032 0.000 0.800 7 E CB -0.218 29.532 29.700 0.084 0.000 0.746 7 E HN 0.508 nan 8.360 nan 0.000 0.452 8 L N 1.100 122.274 121.223 -0.081 0.000 2.056 8 L HA -0.042 4.300 4.340 0.004 0.000 0.207 8 L C 2.379 179.073 176.870 -0.293 0.000 1.078 8 L CA 2.173 56.798 54.840 -0.359 0.000 0.749 8 L CB -0.821 40.835 42.059 -0.671 0.000 0.901 8 L HN 0.196 nan 8.230 nan 0.000 0.433 9 A N -0.273 122.424 122.820 -0.205 0.000 1.908 9 A HA -0.252 4.070 4.320 0.004 0.000 0.218 9 A C 2.435 179.971 177.584 -0.080 0.000 1.181 9 A CA 2.047 54.013 52.037 -0.118 0.000 0.627 9 A CB -0.585 18.380 19.000 -0.058 0.000 0.818 9 A HN 0.529 nan 8.150 nan 0.000 0.445 10 R N -1.221 119.244 120.500 -0.060 0.000 2.115 10 R HA -0.051 4.291 4.340 0.004 0.000 0.226 10 R C 2.225 178.500 176.300 -0.043 0.000 1.100 10 R CA 1.570 57.650 56.100 -0.034 0.000 0.980 10 R CB -0.588 29.703 30.300 -0.014 0.000 0.875 10 R HN 0.540 nan 8.270 nan 0.000 0.445 11 T N 1.709 116.226 114.554 -0.062 0.000 2.708 11 T HA -0.085 4.267 4.350 0.004 0.000 0.266 11 T C 1.896 176.528 174.700 -0.114 0.000 1.037 11 T CA 1.039 63.102 62.100 -0.061 0.000 1.146 11 T CB -0.139 68.697 68.868 -0.053 0.000 0.865 11 T HN 0.115 nan 8.240 nan 0.000 0.435 12 L N 0.639 121.757 121.223 -0.174 0.000 2.046 12 L HA -0.108 4.235 4.340 0.004 0.000 0.208 12 L C 2.714 179.510 176.870 -0.123 0.000 1.077 12 L CA 1.408 56.132 54.840 -0.194 0.000 0.747 12 L CB -0.475 41.448 42.059 -0.227 0.000 0.896 12 L HN 0.207 nan 8.230 nan 0.000 0.432 13 K N 0.292 120.651 120.400 -0.069 0.000 2.032 13 K HA -0.231 4.091 4.320 0.004 0.000 0.209 13 K C 2.317 178.901 176.600 -0.026 0.000 1.048 13 K CA 1.497 57.769 56.287 -0.025 0.000 0.927 13 K CB 0.011 32.508 32.500 -0.005 0.000 0.712 13 K HN 0.053 nan 8.250 nan 0.000 0.441 14 R N 0.284 120.765 120.500 -0.033 0.000 2.096 14 R HA -0.017 4.325 4.340 0.004 0.000 0.235 14 R C 1.841 178.119 176.300 -0.037 0.000 1.127 14 R CA 1.130 57.215 56.100 -0.025 0.000 0.968 14 R CB -0.062 30.227 30.300 -0.019 0.000 0.861 14 R HN 0.211 nan 8.270 nan 0.000 0.440 15 L N -0.574 120.609 121.223 -0.066 0.000 2.627 15 L HA 0.182 4.524 4.340 0.004 0.000 0.233 15 L C 0.876 177.685 176.870 -0.102 0.000 1.144 15 L CA 0.415 55.202 54.840 -0.089 0.000 0.892 15 L CB 0.189 42.175 42.059 -0.121 0.000 1.039 15 L HN 0.499 nan 8.230 nan 0.000 0.442 16 G N -0.684 108.080 108.800 -0.060 0.000 2.137 16 G HA2 -0.275 3.687 3.960 0.004 0.000 0.237 16 G HA3 -0.275 3.687 3.960 0.004 0.000 0.237 16 G C 0.758 175.657 174.900 -0.001 0.000 1.002 16 G CA 0.160 45.251 45.100 -0.015 0.000 0.702 16 G HN 0.146 nan 8.290 nan 0.000 0.515 17 M N 0.326 119.883 119.600 -0.072 0.000 2.514 17 M HA 0.144 4.626 4.480 0.004 0.000 0.258 17 M C 0.843 177.274 176.300 0.218 0.000 1.119 17 M CA 0.170 55.420 55.300 -0.084 0.000 1.111 17 M CB -0.445 31.866 32.600 -0.481 0.000 1.390 17 M HN 0.245 nan 8.290 nan 0.000 0.475 18 D N 1.370 121.869 120.400 0.164 0.000 2.346 18 D HA 0.267 4.909 4.640 0.004 0.000 0.267 18 D C 1.157 177.582 176.300 0.209 0.000 1.320 18 D CA 1.022 55.139 54.000 0.196 0.000 0.951 18 D CB 0.049 40.917 40.800 0.114 0.000 1.079 18 D HN 0.585 nan 8.370 nan 0.000 0.509 19 G N 3.801 112.751 108.800 0.250 0.000 2.143 19 G HA2 -0.339 3.623 3.960 0.004 0.000 0.249 19 G HA3 -0.339 3.623 3.960 0.004 0.000 0.249 19 G C 0.291 175.299 174.900 0.179 0.000 0.981 19 G CA 0.178 45.378 45.100 0.166 0.000 0.665 19 G HN 0.604 nan 8.290 nan 0.000 0.528 20 Y N 2.446 122.876 120.300 0.217 0.000 2.729 20 Y HA 0.327 4.879 4.550 0.004 0.000 0.331 20 Y C 1.516 177.510 175.900 0.158 0.000 1.208 20 Y CA 0.451 58.667 58.100 0.193 0.000 1.521 20 Y CB 0.334 38.945 38.460 0.251 0.000 1.233 20 Y HN 0.371 nan 8.280 nan 0.000 0.539 21 R N 4.096 124.308 120.500 -0.479 0.000 3.416 21 R HA -0.214 4.128 4.340 0.004 0.000 0.263 21 R C 1.014 177.232 176.300 -0.137 0.000 1.053 21 R CA 0.971 56.876 56.100 -0.326 0.000 0.705 21 R CB -2.303 27.807 30.300 -0.317 0.000 1.124 21 R HN 1.443 nan 8.270 nan 0.000 0.444 22 G N -0.533 108.216 108.800 -0.086 0.000 2.162 22 G HA2 -0.332 3.630 3.960 0.004 0.000 0.260 22 G HA3 -0.332 3.630 3.960 0.004 0.000 0.260 22 G C 0.270 175.130 174.900 -0.066 0.000 0.976 22 G CA 0.398 45.464 45.100 -0.058 0.000 0.655 22 G HN 0.440 nan 8.290 nan 0.000 0.533 23 I N 2.550 123.080 120.570 -0.068 0.000 2.304 23 I HA 0.385 4.557 4.170 0.004 0.000 0.291 23 I C 1.217 177.295 176.117 -0.065 0.000 1.018 23 I CA -0.191 60.981 61.300 -0.213 0.000 1.260 23 I CB 1.384 39.013 38.000 -0.619 0.000 1.390 23 I HN 0.322 nan 8.210 nan 0.000 0.475 24 S N 5.500 121.173 115.700 -0.047 0.000 2.589 24 S HA 0.122 4.594 4.470 0.004 0.000 0.265 24 S C 1.012 175.706 174.600 0.157 0.000 1.342 24 S CA -0.607 57.636 58.200 0.072 0.000 1.005 24 S CB 1.080 64.321 63.200 0.069 0.000 0.909 24 S HN 0.538 nan 8.310 nan 0.000 0.555 25 L N 1.890 123.254 121.223 0.235 0.000 2.046 25 L HA 0.030 4.372 4.340 0.004 0.000 0.208 25 L C 2.806 179.812 176.870 0.227 0.000 1.077 25 L CA 2.272 57.287 54.840 0.291 0.000 0.747 25 L CB -1.753 40.410 42.059 0.174 0.000 0.896 25 L HN 0.989 nan 8.230 nan 0.000 0.432 26 A N -0.912 122.010 122.820 0.171 0.000 1.972 26 A HA -0.219 4.103 4.320 0.004 0.000 0.219 26 A C 2.156 179.832 177.584 0.153 0.000 1.169 26 A CA 1.824 53.972 52.037 0.185 0.000 0.635 26 A CB -0.599 18.516 19.000 0.192 0.000 0.810 26 A HN 0.554 nan 8.150 nan 0.000 0.446 27 N N -1.028 117.745 118.700 0.121 0.000 2.106 27 N HA -0.166 4.576 4.740 0.004 0.000 0.188 27 N C 1.690 177.251 175.510 0.084 0.000 1.029 27 N CA 1.469 54.600 53.050 0.136 0.000 0.848 27 N CB -0.397 38.116 38.487 0.042 0.000 1.007 27 N HN 0.771 nan 8.380 nan 0.000 0.423 28 W N 1.358 122.674 121.300 0.027 0.000 2.338 28 W HA -0.045 4.616 4.660 0.003 0.000 0.304 28 W C 2.464 178.907 176.519 -0.127 0.000 1.212 28 W CA 0.221 57.530 57.345 -0.060 0.000 1.264 28 W CB -0.171 29.264 29.460 -0.043 0.000 1.142 28 W HN 0.020 nan 8.180 nan 0.000 0.512 29 M N -0.715 118.966 119.600 0.135 0.000 2.117 29 M HA -0.207 4.275 4.480 0.004 0.000 0.262 29 M C 2.225 178.390 176.300 -0.225 0.000 1.065 29 M CA 1.319 56.619 55.300 0.000 0.000 1.114 29 M CB -2.001 30.634 32.600 0.058 0.000 1.361 29 M HN 0.234 nan 8.290 nan 0.000 0.408 30 c N 0.617 118.949 118.600 -0.447 0.000 2.429 30 c HA -0.149 4.423 4.570 0.004 0.000 0.277 30 c C 2.807 176.822 174.090 -0.126 0.000 1.262 30 c CA 0.814 56.718 56.329 -0.709 0.000 1.733 30 c CB -1.266 40.980 42.510 -0.440 0.000 2.010 30 c HN 0.528 nan 8.230 nan 0.000 0.483 31 L N 1.028 122.262 121.223 0.018 0.000 1.989 31 L HA -0.067 4.275 4.340 0.004 0.000 0.211 31 L C 2.371 179.191 176.870 -0.083 0.000 1.071 31 L CA 2.131 57.000 54.840 0.047 0.000 0.749 31 L CB -0.826 41.216 42.059 -0.028 0.000 0.890 31 L HN 0.390 nan 8.230 nan 0.000 0.431 32 L N -0.547 120.578 121.223 -0.162 0.000 2.083 32 L HA -0.205 4.137 4.340 0.004 0.000 0.209 32 L C 2.613 179.334 176.870 -0.248 0.000 1.083 32 L CA 1.433 56.138 54.840 -0.225 0.000 0.752 32 L CB -0.767 41.141 42.059 -0.252 0.000 0.899 32 L HN 0.313 nan 8.230 nan 0.000 0.433 33 K N 0.243 120.430 120.400 -0.355 0.000 2.009 33 K HA -0.216 4.107 4.320 0.004 0.000 0.210 33 K C 1.779 177.963 176.600 -0.694 0.000 1.049 33 K CA 1.915 57.693 56.287 -0.847 0.000 0.929 33 K CB -0.690 31.361 32.500 -0.749 0.000 0.714 33 K HN 0.250 nan 8.250 nan 0.000 0.440 34 W N 1.197 122.366 121.300 -0.218 0.000 2.467 34 W HA 0.035 4.696 4.660 0.001 0.000 0.275 34 W C 2.103 178.571 176.519 -0.085 0.000 1.239 34 W CA 0.475 57.746 57.345 -0.125 0.000 1.266 34 W CB 0.149 29.559 29.460 -0.083 0.000 1.112 34 W HN 0.128 nan 8.180 nan 0.000 0.576 35 E N -0.370 119.870 120.200 0.066 0.000 2.107 35 E HA -0.107 4.245 4.350 0.004 0.000 0.191 35 E C 1.773 178.385 176.600 0.020 0.000 0.982 35 E CA 1.757 58.199 56.400 0.070 0.000 0.809 35 E CB -0.284 29.439 29.700 0.037 0.000 0.756 35 E HN 0.344 nan 8.360 nan 0.000 0.459 36 S N -2.734 112.923 115.700 -0.073 0.000 2.800 36 S HA 0.304 4.776 4.470 0.004 0.000 0.266 36 S C 1.154 175.672 174.600 -0.136 0.000 1.029 36 S CA 0.357 58.519 58.200 -0.064 0.000 1.302 36 S CB 0.733 63.922 63.200 -0.019 0.000 1.212 36 S HN 0.219 nan 8.310 nan 0.000 0.683 37 G N 1.608 110.223 108.800 -0.307 0.000 2.249 37 G HA2 -0.332 3.630 3.960 0.004 0.000 0.273 37 G HA3 -0.332 3.630 3.960 0.004 0.000 0.273 37 G C 0.258 174.969 174.900 -0.315 0.000 1.036 37 G CA 0.129 44.960 45.100 -0.448 0.000 0.824 37 G HN 1.119 nan 8.290 nan 0.000 0.504 38 Y N -3.152 117.088 120.300 -0.101 0.000 3.689 38 Y HA -0.251 4.301 4.550 0.005 0.000 0.221 38 Y C 0.938 176.873 175.900 0.057 0.000 1.247 38 Y CA 0.461 58.527 58.100 -0.056 0.000 1.671 38 Y CB -1.743 36.713 38.460 -0.007 0.000 1.521 38 Y HN 0.602 nan 8.280 nan 0.000 0.632 39 N N 1.067 119.844 118.700 0.130 0.000 2.444 39 N HA 0.211 4.954 4.740 0.004 0.000 0.262 39 N C 0.821 176.404 175.510 0.121 0.000 0.974 39 N CA 0.180 53.302 53.050 0.120 0.000 0.933 39 N CB 1.313 39.835 38.487 0.057 0.000 1.137 39 N HN 0.208 nan 8.380 nan 0.000 0.498 40 T N 1.194 115.843 114.554 0.158 0.000 2.995 40 T HA -0.113 4.240 4.350 0.004 0.000 0.269 40 T C 1.090 175.870 174.700 0.132 0.000 1.091 40 T CA 0.890 63.084 62.100 0.157 0.000 1.128 40 T CB -0.125 68.857 68.868 0.190 0.000 0.891 40 T HN 0.677 nan 8.240 nan 0.000 0.492 41 R N 1.165 121.727 120.500 0.104 0.000 2.427 41 R HA 0.696 5.038 4.340 0.004 0.000 0.262 41 R C 0.706 177.061 176.300 0.090 0.000 0.943 41 R CA -0.107 56.054 56.100 0.101 0.000 1.081 41 R CB -0.176 30.169 30.300 0.075 0.000 1.166 41 R HN 0.303 nan 8.270 nan 0.000 0.534 42 A N 1.203 124.075 122.820 0.086 0.000 2.477 42 A HA 0.345 4.667 4.320 0.004 0.000 0.246 42 A C 0.014 177.636 177.584 0.062 0.000 1.078 42 A CA 0.436 52.511 52.037 0.063 0.000 0.770 42 A CB 0.532 19.565 19.000 0.055 0.000 1.011 42 A HN 0.339 nan 8.150 nan 0.000 0.494 43 T N 1.327 115.896 114.554 0.024 0.000 2.956 43 T HA 0.564 4.916 4.350 0.004 0.000 0.312 43 T C -1.307 173.370 174.700 -0.038 0.000 1.151 43 T CA -0.732 61.340 62.100 -0.046 0.000 1.024 43 T CB 0.989 69.815 68.868 -0.070 0.000 1.140 43 T HN 0.721 nan 8.240 nan 0.000 0.473 44 N N 2.138 120.794 118.700 -0.074 0.000 2.454 44 N HA 0.400 5.142 4.740 0.004 0.000 0.291 44 N C -1.957 173.557 175.510 0.007 0.000 1.079 44 N CA -0.563 52.483 53.050 -0.007 0.000 0.893 44 N CB 1.501 39.998 38.487 0.017 0.000 1.512 44 N HN 0.679 nan 8.380 nan 0.000 0.497 45 Y N 2.623 122.882 120.300 -0.069 0.000 2.304 45 Y HA 0.390 4.941 4.550 0.002 0.000 0.328 45 Y C -0.414 175.474 175.900 -0.020 0.000 1.123 45 Y CA -0.357 57.711 58.100 -0.053 0.000 1.218 45 Y CB 0.689 39.126 38.460 -0.038 0.000 1.207 45 Y HN 0.447 nan 8.280 nan 0.000 0.495 46 N N 5.737 124.002 118.700 -0.724 0.000 2.621 46 N HA 0.208 4.950 4.740 0.004 0.000 0.237 46 N C 0.222 175.220 175.510 -0.853 0.000 0.997 46 N CA 0.159 52.882 53.050 -0.544 0.000 0.918 46 N CB 1.734 40.058 38.487 -0.272 0.000 1.122 46 N HN 0.869 nan 8.380 nan 0.000 0.510 47 A N 1.702 124.104 122.820 -0.696 0.000 2.070 47 A HA -0.036 4.286 4.320 0.004 0.000 0.220 47 A C 2.038 179.513 177.584 -0.180 0.000 1.159 47 A CA 1.699 53.498 52.037 -0.397 0.000 0.656 47 A CB -0.411 18.566 19.000 -0.039 0.000 0.800 47 A HN 0.601 nan 8.150 nan 0.000 0.453 48 G N 0.401 109.104 108.800 -0.161 0.000 2.402 48 G HA2 -0.187 3.775 3.960 0.004 0.000 0.216 48 G HA3 -0.187 3.775 3.960 0.004 0.000 0.216 48 G C 1.047 175.900 174.900 -0.078 0.000 1.162 48 G CA 1.340 46.389 45.100 -0.086 0.000 0.777 48 G HN 0.698 nan 8.290 nan 0.000 0.539 49 D N -1.527 118.804 120.400 -0.115 0.000 2.513 49 D HA 0.051 4.693 4.640 0.004 0.000 0.222 49 D C 0.832 177.082 176.300 -0.084 0.000 1.210 49 D CA -0.461 53.489 54.000 -0.083 0.000 0.825 49 D CB -0.205 40.552 40.800 -0.071 0.000 1.037 49 D HN 0.238 nan 8.370 nan 0.000 0.506 50 R N 0.157 120.586 120.500 -0.119 0.000 3.770 50 R HA -0.148 4.194 4.340 0.004 0.000 0.305 50 R C 0.014 176.339 176.300 0.041 0.000 1.184 50 R CA 1.050 57.153 56.100 0.004 0.000 0.823 50 R CB -2.869 27.484 30.300 0.089 0.000 1.285 50 R HN 0.512 nan 8.270 nan 0.000 0.499 51 S N -0.821 114.827 115.700 -0.086 0.000 2.718 51 S HA 0.725 5.197 4.470 0.004 0.000 0.300 51 S C 0.071 174.677 174.600 0.010 0.000 1.117 51 S CA -0.501 57.695 58.200 -0.006 0.000 1.002 51 S CB 2.841 66.013 63.200 -0.046 0.000 1.092 51 S HN 0.112 nan 8.310 nan 0.000 0.542 52 T N 1.660 116.266 114.554 0.086 0.000 2.916 52 T HA 0.468 4.820 4.350 0.004 0.000 0.298 52 T C -1.747 172.887 174.700 -0.111 0.000 1.031 52 T CA -0.726 61.351 62.100 -0.039 0.000 0.993 52 T CB 1.400 70.179 68.868 -0.149 0.000 1.045 52 T HN 0.634 nan 8.240 nan 0.000 0.454 53 D N 1.855 122.165 120.400 -0.151 0.000 2.198 53 D HA 0.374 5.016 4.640 0.004 0.000 0.245 53 D C -0.845 175.371 176.300 -0.139 0.000 1.079 53 D CA 0.019 54.024 54.000 0.008 0.000 0.854 53 D CB 1.079 41.932 40.800 0.089 0.000 1.148 53 D HN 0.435 nan 8.370 nan 0.000 0.456 54 Y N 0.372 120.781 120.300 0.181 0.000 2.409 54 Y HA 0.486 5.039 4.550 0.005 0.000 0.343 54 Y C 1.222 177.229 175.900 0.179 0.000 0.973 54 Y CA -0.336 57.861 58.100 0.162 0.000 1.064 54 Y CB 2.080 40.628 38.460 0.146 0.000 1.207 54 Y HN 0.646 nan 8.280 nan 0.000 0.452 55 G N 2.133 111.115 108.800 0.302 0.000 2.645 55 G HA2 -0.321 3.641 3.960 0.004 0.000 0.239 55 G HA3 -0.321 3.641 3.960 0.004 0.000 0.239 55 G C 0.704 175.710 174.900 0.177 0.000 1.331 55 G CA 0.108 45.349 45.100 0.236 0.000 0.890 55 G HN 0.835 nan 8.290 nan 0.000 0.572 56 I N -0.636 120.015 120.570 0.134 0.000 2.361 56 I HA 0.022 4.194 4.170 0.004 0.000 0.251 56 I C 2.275 178.317 176.117 -0.125 0.000 1.133 56 I CA 1.792 63.080 61.300 -0.020 0.000 1.413 56 I CB -0.140 37.795 38.000 -0.108 0.000 1.073 56 I HN 0.404 nan 8.210 nan 0.000 0.424 57 F N 0.498 120.483 119.950 0.059 0.000 2.776 57 F HA 0.104 4.634 4.527 0.004 0.000 0.300 57 F C 0.896 176.838 175.800 0.236 0.000 1.116 57 F CA 0.005 58.036 58.000 0.052 0.000 1.375 57 F CB 0.105 39.171 39.000 0.111 0.000 1.109 57 F HN 0.024 nan 8.300 nan 0.000 0.585 58 Q N 0.906 120.933 119.800 0.378 0.000 2.452 58 Q HA -0.207 4.135 4.340 0.004 0.000 0.318 58 Q C -0.282 175.985 176.000 0.445 0.000 1.386 58 Q CA 0.566 56.578 55.803 0.349 0.000 0.872 58 Q CB -2.031 26.874 28.738 0.279 0.000 1.151 58 Q HN 0.455 nan 8.270 nan 0.000 0.417 59 I N 1.165 122.007 120.570 0.453 0.000 2.496 59 I HA 0.041 4.214 4.170 0.004 0.000 0.285 59 I C 1.317 177.677 176.117 0.405 0.000 1.080 59 I CA 0.073 61.599 61.300 0.377 0.000 1.404 59 I CB 0.487 38.656 38.000 0.281 0.000 1.403 59 I HN 0.141 nan 8.210 nan 0.000 0.539 60 N N 4.010 122.957 118.700 0.411 0.000 2.520 60 N HA -0.002 4.740 4.740 0.004 0.000 0.273 60 N C 1.027 176.772 175.510 0.390 0.000 1.155 60 N CA -0.063 53.220 53.050 0.389 0.000 0.967 60 N CB 1.270 39.963 38.487 0.342 0.000 1.092 60 N HN 0.701 nan 8.380 nan 0.000 0.457 61 S N 3.401 119.285 115.700 0.307 0.000 2.481 61 S HA -0.115 4.357 4.470 0.004 0.000 0.231 61 S C 1.744 176.338 174.600 -0.009 0.000 0.996 61 S CA 0.399 58.723 58.200 0.207 0.000 0.942 61 S CB -0.037 63.342 63.200 0.299 0.000 0.768 61 S HN 0.711 nan 8.310 nan 0.000 0.520 62 R N 0.286 120.687 120.500 -0.166 0.000 2.120 62 R HA -0.080 4.262 4.340 0.004 0.000 0.234 62 R C 0.955 176.826 176.300 -0.716 0.000 1.123 62 R CA 1.771 57.548 56.100 -0.539 0.000 0.975 62 R CB -0.156 29.601 30.300 -0.905 0.000 0.866 62 R HN 0.671 nan 8.270 nan 0.000 0.446 63 Y N -4.400 115.722 120.300 -0.297 0.000 2.435 63 Y HA 0.199 4.751 4.550 0.003 0.000 0.270 63 Y C 1.005 176.456 175.900 -0.749 0.000 1.093 63 Y CA -0.801 56.912 58.100 -0.645 0.000 1.226 63 Y CB 0.039 37.849 38.460 -1.083 0.000 1.289 63 Y HN -0.007 nan 8.280 nan 0.000 0.529 64 W N 0.317 121.678 121.300 0.102 0.000 2.735 64 W HA 0.321 4.983 4.660 0.003 0.000 0.264 64 W C 0.513 177.015 176.519 -0.029 0.000 1.233 64 W CA -0.017 57.344 57.345 0.026 0.000 1.408 64 W CB 0.418 29.903 29.460 0.042 0.000 1.038 64 W HN 0.026 nan 8.180 nan 0.000 0.603 65 c N -0.542 118.149 118.600 0.151 0.000 3.090 65 c HA 0.657 5.229 4.570 0.004 0.000 0.305 65 c C -0.689 173.386 174.090 -0.025 0.000 1.292 65 c CA -1.335 55.015 56.329 0.035 0.000 1.482 65 c CB 1.006 43.519 42.510 0.004 0.000 1.897 65 c HN 0.155 nan 8.230 nan 0.000 0.469 66 N N 1.034 119.700 118.700 -0.057 0.000 2.425 66 N HA 0.462 5.204 4.740 0.004 0.000 0.268 66 N C 0.121 175.589 175.510 -0.069 0.000 0.991 66 N CA -0.082 52.937 53.050 -0.053 0.000 0.931 66 N CB 1.033 39.495 38.487 -0.041 0.000 1.130 66 N HN 0.851 nan 8.380 nan 0.000 0.493 67 D N 2.135 122.514 120.400 -0.034 0.000 2.469 67 D HA 0.184 4.826 4.640 0.004 0.000 0.213 67 D C 1.130 177.442 176.300 0.021 0.000 1.135 67 D CA 0.204 54.196 54.000 -0.012 0.000 0.834 67 D CB -0.391 40.455 40.800 0.075 0.000 1.009 67 D HN 0.676 nan 8.370 nan 0.000 0.507 68 G N 1.970 110.775 108.800 0.009 0.000 2.196 68 G HA2 -0.404 3.558 3.960 0.004 0.000 0.268 68 G HA3 -0.404 3.558 3.960 0.004 0.000 0.268 68 G C 0.806 175.718 174.900 0.020 0.000 0.975 68 G CA 0.986 46.092 45.100 0.010 0.000 0.648 68 G HN 0.625 nan 8.290 nan 0.000 0.538 69 K N -0.779 119.645 120.400 0.040 0.000 2.501 69 K HA 0.372 4.694 4.320 0.004 0.000 0.204 69 K C -0.061 176.573 176.600 0.057 0.000 1.067 69 K CA 0.099 56.414 56.287 0.046 0.000 1.060 69 K CB 0.633 33.165 32.500 0.054 0.000 0.873 69 K HN 0.163 nan 8.250 nan 0.000 0.540 70 T N 3.614 118.192 114.554 0.041 0.000 2.758 70 T HA 0.326 4.678 4.350 0.004 0.000 0.285 70 T C -2.698 171.991 174.700 -0.017 0.000 0.981 70 T CA -1.677 60.436 62.100 0.023 0.000 0.965 70 T CB 1.512 70.386 68.868 0.011 0.000 0.927 70 T HN -0.015 nan 8.240 nan 0.000 0.448 71 P HA 0.251 nan 4.420 nan 0.000 0.267 71 P C 1.069 178.333 177.300 -0.060 0.000 1.209 71 P CA 0.435 63.517 63.100 -0.030 0.000 0.763 71 P CB 0.249 31.938 31.700 -0.020 0.000 0.816 72 G N 2.222 110.990 108.800 -0.054 0.000 2.233 72 G HA2 -0.191 3.771 3.960 0.004 0.000 0.270 72 G HA3 -0.191 3.771 3.960 0.004 0.000 0.270 72 G C 0.527 175.365 174.900 -0.104 0.000 1.011 72 G CA 0.159 45.219 45.100 -0.066 0.000 0.762 72 G HN 0.858 nan 8.290 nan 0.000 0.511 73 A N -1.211 121.538 122.820 -0.118 0.000 2.313 73 A HA 0.858 5.180 4.320 0.004 0.000 0.261 73 A C 0.871 178.370 177.584 -0.141 0.000 1.090 73 A CA 0.356 52.289 52.037 -0.173 0.000 0.807 73 A CB 0.996 19.902 19.000 -0.157 0.000 1.055 73 A HN 1.825 nan 8.150 nan 0.000 0.492 74 V N -1.376 118.433 119.914 -0.175 0.000 3.182 74 V HA 0.773 4.895 4.120 0.004 0.000 0.311 74 V C -0.312 175.677 176.094 -0.175 0.000 1.221 74 V CA -0.831 61.377 62.300 -0.153 0.000 1.060 74 V CB 1.987 33.724 31.823 -0.144 0.000 1.164 74 V HN 0.825 nan 8.190 nan 0.000 0.466 75 N N -0.224 118.347 118.700 -0.215 0.000 2.726 75 N HA 0.521 5.263 4.740 0.004 0.000 0.253 75 N C 0.465 175.721 175.510 -0.424 0.000 1.530 75 N CA 0.240 53.147 53.050 -0.238 0.000 0.772 75 N CB 1.013 39.378 38.487 -0.204 0.000 1.220 75 N HN 1.013 nan 8.380 nan 0.000 0.508 76 A N 0.140 122.795 122.820 -0.275 0.000 2.019 76 A HA -0.089 4.234 4.320 0.004 0.000 0.219 76 A C 1.803 179.392 177.584 0.008 0.000 1.164 76 A CA 1.173 53.104 52.037 -0.177 0.000 0.644 76 A CB -0.425 18.480 19.000 -0.158 0.000 0.805 76 A HN 0.642 nan 8.150 nan 0.000 0.449 77 c N -1.729 116.936 118.600 0.109 0.000 2.626 77 c HA 0.233 4.805 4.570 0.004 0.000 0.266 77 c C 0.601 174.773 174.090 0.137 0.000 1.317 77 c CA -0.055 56.367 56.329 0.155 0.000 1.716 77 c CB -2.049 40.555 42.510 0.157 0.000 1.819 77 c HN 0.782 nan 8.230 nan 0.000 0.578 78 H N -0.455 118.655 119.070 0.066 0.000 2.592 78 H HA -0.141 4.417 4.556 0.004 0.000 0.323 78 H C -0.446 174.896 175.328 0.022 0.000 1.117 78 H CA 0.551 56.618 56.048 0.033 0.000 1.120 78 H CB -1.482 28.294 29.762 0.025 0.000 1.561 78 H HN 0.481 nan 8.280 nan 0.000 0.409 79 L N -0.231 121.028 121.223 0.061 0.000 2.424 79 L HA 0.436 4.778 4.340 0.004 0.000 0.258 79 L C 0.265 177.129 176.870 -0.010 0.000 0.995 79 L CA -0.952 53.907 54.840 0.032 0.000 0.821 79 L CB 2.213 44.289 42.059 0.027 0.000 1.383 79 L HN 0.256 nan 8.230 nan 0.000 0.410 80 S N -0.305 115.380 115.700 -0.025 0.000 2.580 80 S HA 0.090 4.562 4.470 0.004 0.000 0.274 80 S C 1.068 175.593 174.600 -0.125 0.000 1.329 80 S CA -0.649 57.513 58.200 -0.064 0.000 1.036 80 S CB 1.061 64.234 63.200 -0.046 0.000 0.919 80 S HN 0.718 nan 8.310 nan 0.000 0.515 81 c N 3.347 121.798 118.600 -0.249 0.000 2.419 81 c HA -0.015 4.557 4.570 0.004 0.000 0.283 81 c C 3.024 176.878 174.090 -0.392 0.000 1.373 81 c CA 0.991 57.012 56.329 -0.514 0.000 1.781 81 c CB -1.903 39.894 42.510 -1.190 0.000 1.886 81 c HN 0.998 nan 8.230 nan 0.000 0.520 82 S N 1.100 116.675 115.700 -0.208 0.000 2.419 82 S HA -0.125 4.347 4.470 0.004 0.000 0.233 82 S C 2.000 176.584 174.600 -0.027 0.000 1.016 82 S CA 1.435 59.590 58.200 -0.076 0.000 0.974 82 S CB -0.233 62.946 63.200 -0.035 0.000 0.786 82 S HN 0.642 nan 8.310 nan 0.000 0.492 83 A N 1.024 123.824 122.820 -0.033 0.000 2.019 83 A HA 0.137 4.460 4.320 0.004 0.000 0.219 83 A C 1.864 179.468 177.584 0.035 0.000 1.164 83 A CA 1.050 53.089 52.037 0.004 0.000 0.644 83 A CB -0.537 18.464 19.000 0.002 0.000 0.805 83 A HN 0.616 nan 8.150 nan 0.000 0.449 84 L N -0.908 120.336 121.223 0.036 0.000 2.612 84 L HA 0.190 4.533 4.340 0.004 0.000 0.230 84 L C 0.882 177.846 176.870 0.158 0.000 1.140 84 L CA 0.039 54.947 54.840 0.113 0.000 0.896 84 L CB -0.081 42.065 42.059 0.146 0.000 1.065 84 L HN 0.299 nan 8.230 nan 0.000 0.447 85 L N -0.824 120.472 121.223 0.122 0.000 2.959 85 L HA 0.232 4.574 4.340 0.004 0.000 0.259 85 L C 0.449 177.378 176.870 0.099 0.000 1.185 85 L CA -0.104 54.818 54.840 0.136 0.000 0.998 85 L CB 0.302 42.449 42.059 0.146 0.000 1.337 85 L HN 0.285 nan 8.230 nan 0.000 0.555 86 Q N 0.050 119.902 119.800 0.088 0.000 2.306 86 Q HA 0.057 4.399 4.340 0.004 0.000 0.241 86 Q C 0.122 176.170 176.000 0.081 0.000 0.948 86 Q CA -0.499 55.345 55.803 0.069 0.000 0.886 86 Q CB 1.521 30.293 28.738 0.058 0.000 1.227 86 Q HN 0.014 nan 8.270 nan 0.000 0.457 87 D N 0.376 120.804 120.400 0.047 0.000 2.178 87 D HA -0.114 4.529 4.640 0.004 0.000 0.202 87 D C 0.240 176.585 176.300 0.076 0.000 0.974 87 D CA 0.955 54.969 54.000 0.023 0.000 0.841 87 D CB 0.063 40.835 40.800 -0.046 0.000 0.953 87 D HN 0.385 nan 8.370 nan 0.000 0.478 88 N N 1.206 119.949 118.700 0.071 0.000 2.442 88 N HA 0.007 4.749 4.740 0.004 0.000 0.265 88 N C 0.896 176.477 175.510 0.119 0.000 1.138 88 N CA -0.079 53.027 53.050 0.094 0.000 0.956 88 N CB 0.860 39.378 38.487 0.051 0.000 1.067 88 N HN 0.126 nan 8.380 nan 0.000 0.474 89 I N 1.516 122.178 120.570 0.154 0.000 3.812 89 I HA 0.193 4.365 4.170 0.004 0.000 0.320 89 I C 1.579 177.729 176.117 0.056 0.000 1.276 89 I CA -0.275 61.096 61.300 0.118 0.000 1.164 89 I CB 0.056 38.110 38.000 0.090 0.000 1.009 89 I HN 0.353 nan 8.210 nan 0.000 0.431 90 A N 2.084 124.922 122.820 0.030 0.000 1.873 90 A HA -0.232 4.090 4.320 0.004 0.000 0.218 90 A C 1.935 179.503 177.584 -0.026 0.000 1.193 90 A CA 2.348 54.379 52.037 -0.012 0.000 0.629 90 A CB -0.682 18.313 19.000 -0.009 0.000 0.826 90 A HN 0.496 nan 8.150 nan 0.000 0.447 91 D N -0.090 120.309 120.400 -0.001 0.000 2.144 91 D HA -0.059 4.583 4.640 0.004 0.000 0.199 91 D C 2.212 178.498 176.300 -0.024 0.000 0.984 91 D CA 1.539 55.535 54.000 -0.008 0.000 0.834 91 D CB -0.455 40.352 40.800 0.012 0.000 0.955 91 D HN 0.449 nan 8.370 nan 0.000 0.465 92 A N 0.583 123.414 122.820 0.018 0.000 1.898 92 A HA -0.106 4.216 4.320 0.004 0.000 0.216 92 A C 2.536 180.001 177.584 -0.198 0.000 1.181 92 A CA 0.963 53.015 52.037 0.025 0.000 0.620 92 A CB -0.674 18.474 19.000 0.248 0.000 0.819 92 A HN 0.137 nan 8.150 nan 0.000 0.442 93 V N -0.137 119.697 119.914 -0.133 0.000 2.343 93 V HA -0.247 3.876 4.120 0.004 0.000 0.247 93 V C 3.045 178.905 176.094 -0.390 0.000 1.051 93 V CA 1.907 64.016 62.300 -0.318 0.000 1.036 93 V CB -1.078 30.626 31.823 -0.199 0.000 0.654 93 V HN 0.612 nan 8.190 nan 0.000 0.451 94 A N -1.383 121.290 122.820 -0.245 0.000 1.933 94 A HA -0.281 4.041 4.320 0.004 0.000 0.218 94 A C 2.394 179.857 177.584 -0.202 0.000 1.175 94 A CA 2.038 53.951 52.037 -0.207 0.000 0.628 94 A CB -1.093 17.842 19.000 -0.110 0.000 0.814 94 A HN 0.607 nan 8.150 nan 0.000 0.444 95 c N -0.887 117.594 118.600 -0.200 0.000 2.466 95 c HA 0.194 4.766 4.570 0.004 0.000 0.278 95 c C 3.157 177.055 174.090 -0.319 0.000 1.288 95 c CA 1.018 57.241 56.329 -0.176 0.000 1.722 95 c CB -1.235 41.212 42.510 -0.105 0.000 2.017 95 c HN 0.667 nan 8.230 nan 0.000 0.488 96 A N 0.097 122.607 122.820 -0.517 0.000 1.972 96 A HA -0.148 4.174 4.320 0.004 0.000 0.219 96 A C 2.194 179.639 177.584 -0.231 0.000 1.169 96 A CA 1.637 53.362 52.037 -0.520 0.000 0.635 96 A CB -0.508 17.646 19.000 -1.410 0.000 0.810 96 A HN 0.759 nan 8.150 nan 0.000 0.446 97 K N -0.870 119.319 120.400 -0.351 0.000 2.057 97 K HA -0.136 4.186 4.320 0.004 0.000 0.206 97 K C 2.317 178.917 176.600 -0.000 0.000 1.050 97 K CA 1.361 57.474 56.287 -0.289 0.000 0.935 97 K CB -0.121 31.952 32.500 -0.711 0.000 0.715 97 K HN 0.328 nan 8.250 nan 0.000 0.439 98 R N 1.441 121.898 120.500 -0.071 0.000 2.081 98 R HA -0.110 4.232 4.340 0.004 0.000 0.235 98 R C 1.860 178.131 176.300 -0.049 0.000 1.131 98 R CA 1.469 57.579 56.100 0.016 0.000 0.960 98 R CB -0.859 29.473 30.300 0.055 0.000 0.856 98 R HN -0.033 nan 8.270 nan 0.000 0.436 99 V N 0.734 120.431 119.914 -0.361 0.000 2.255 99 V HA -0.249 3.873 4.120 0.004 0.000 0.247 99 V C 2.294 178.245 176.094 -0.239 0.000 1.051 99 V CA 1.976 63.835 62.300 -0.736 0.000 1.018 99 V CB -0.814 30.343 31.823 -1.109 0.000 0.641 99 V HN 0.465 nan 8.190 nan 0.000 0.445 100 V N -1.231 118.679 119.914 -0.007 0.000 3.444 100 V HA -0.054 4.068 4.120 0.004 0.000 0.271 100 V C 2.132 178.286 176.094 0.101 0.000 1.188 100 V CA 1.352 63.709 62.300 0.095 0.000 1.168 100 V CB -1.125 30.848 31.823 0.249 0.000 0.810 100 V HN 0.434 nan 8.190 nan 0.000 0.500 101 R N 0.295 120.868 120.500 0.122 0.000 2.276 101 R HA 0.091 4.434 4.340 0.004 0.000 0.203 101 R C 0.344 176.682 176.300 0.064 0.000 1.017 101 R CA 0.422 56.585 56.100 0.105 0.000 1.010 101 R CB -0.138 30.242 30.300 0.134 0.000 0.900 101 R HN 0.540 nan 8.270 nan 0.000 0.469 102 D N -0.191 120.246 120.400 0.062 0.000 2.377 102 D HA 0.065 4.707 4.640 0.004 0.000 0.245 102 D C -1.426 174.878 176.300 0.007 0.000 1.196 102 D CA -1.880 52.151 54.000 0.051 0.000 0.962 102 D CB 0.554 41.412 40.800 0.097 0.000 1.127 102 D HN -0.247 nan 8.370 nan 0.000 0.471 103 P HA -0.196 nan 4.420 nan 0.000 0.214 103 P C 1.069 178.351 177.300 -0.031 0.000 1.169 103 P CA 1.644 64.733 63.100 -0.017 0.000 0.908 103 P CB 0.201 31.891 31.700 -0.017 0.000 0.791 104 Q N -1.099 118.679 119.800 -0.037 0.000 2.181 104 Q HA -0.062 4.280 4.340 0.004 0.000 0.205 104 Q C 1.508 177.456 176.000 -0.085 0.000 0.980 104 Q CA 1.122 56.894 55.803 -0.051 0.000 0.862 104 Q CB -0.681 28.024 28.738 -0.055 0.000 0.905 104 Q HN 0.306 nan 8.270 nan 0.000 0.429 105 G N 0.967 109.716 108.800 -0.086 0.000 2.550 105 G HA2 -0.380 3.582 3.960 0.004 0.000 0.277 105 G HA3 -0.380 3.582 3.960 0.004 0.000 0.277 105 G C 0.500 175.308 174.900 -0.154 0.000 1.190 105 G CA 0.151 45.183 45.100 -0.113 0.000 0.971 105 G HN 0.353 nan 8.290 nan 0.000 0.559 106 I N 1.716 122.089 120.570 -0.329 0.000 2.700 106 I HA 0.029 4.201 4.170 0.004 0.000 0.261 106 I C 2.574 178.479 176.117 -0.354 0.000 1.219 106 I CA 1.805 62.812 61.300 -0.488 0.000 1.463 106 I CB -0.205 37.065 38.000 -1.218 0.000 1.092 106 I HN 0.474 nan 8.210 nan 0.000 0.452 107 R N 0.209 120.544 120.500 -0.274 0.000 2.328 107 R HA 0.007 4.349 4.340 0.004 0.000 0.207 107 R C 2.231 178.569 176.300 0.064 0.000 1.056 107 R CA 0.726 56.837 56.100 0.018 0.000 1.016 107 R CB -0.392 29.933 30.300 0.042 0.000 0.872 107 R HN 0.457 nan 8.270 nan 0.000 0.471 108 A N 0.717 123.510 122.820 -0.045 0.000 1.940 108 A HA -0.134 4.188 4.320 0.004 0.000 0.219 108 A C 0.398 177.889 177.584 -0.154 0.000 1.176 108 A CA 0.665 52.578 52.037 -0.206 0.000 0.631 108 A CB -0.193 18.472 19.000 -0.558 0.000 0.814 108 A HN 0.300 nan 8.150 nan 0.000 0.446 109 W N 0.394 121.734 121.300 0.068 0.000 2.387 109 W HA 0.363 5.025 4.660 0.003 0.000 0.310 109 W C 0.727 177.355 176.519 0.182 0.000 1.181 109 W CA -0.732 56.696 57.345 0.139 0.000 1.333 109 W CB 0.930 30.496 29.460 0.178 0.000 1.286 109 W HN 0.023 nan 8.180 nan 0.000 0.455 110 V N 3.873 123.968 119.914 0.302 0.000 2.392 110 V HA -0.337 3.785 4.120 0.004 0.000 0.249 110 V C 2.341 178.563 176.094 0.213 0.000 1.059 110 V CA 2.485 64.916 62.300 0.219 0.000 1.051 110 V CB -1.062 30.845 31.823 0.139 0.000 0.658 110 V HN 0.721 nan 8.190 nan 0.000 0.455 111 A N -0.778 122.192 122.820 0.251 0.000 1.940 111 A HA -0.302 4.020 4.320 0.004 0.000 0.219 111 A C 1.954 179.621 177.584 0.139 0.000 1.176 111 A CA 2.057 54.196 52.037 0.170 0.000 0.631 111 A CB -0.921 18.212 19.000 0.221 0.000 0.814 111 A HN 0.767 nan 8.150 nan 0.000 0.446 112 W N 0.628 121.989 121.300 0.102 0.000 2.358 112 W HA -0.183 4.479 4.660 0.004 0.000 0.303 112 W C 2.268 178.788 176.519 0.001 0.000 1.208 112 W CA 1.949 59.318 57.345 0.040 0.000 1.274 112 W CB -0.112 29.393 29.460 0.076 0.000 1.138 112 W HN 0.261 nan 8.180 nan 0.000 0.515 113 R N 0.183 120.790 120.500 0.179 0.000 2.081 113 R HA -0.173 4.170 4.340 0.004 0.000 0.235 113 R C 1.998 178.173 176.300 -0.208 0.000 1.131 113 R CA 1.893 57.972 56.100 -0.035 0.000 0.960 113 R CB -0.766 29.621 30.300 0.145 0.000 0.856 113 R HN 0.172 nan 8.270 nan 0.000 0.436 114 N N 0.579 119.192 118.700 -0.144 0.000 2.084 114 N HA -0.140 4.603 4.740 0.004 0.000 0.190 114 N C 1.093 176.405 175.510 -0.330 0.000 1.030 114 N CA 1.384 54.315 53.050 -0.199 0.000 0.849 114 N CB -0.009 38.382 38.487 -0.159 0.000 1.012 114 N HN 0.328 nan 8.380 nan 0.000 0.423 115 R N -1.250 118.988 120.500 -0.436 0.000 2.572 115 R HA 0.400 4.742 4.340 0.004 0.000 0.370 115 R C 0.341 176.354 176.300 -0.478 0.000 1.005 115 R CA -0.003 55.757 56.100 -0.567 0.000 1.146 115 R CB -0.365 29.296 30.300 -1.064 0.000 1.390 115 R HN 0.161 nan 8.270 nan 0.000 0.553 116 c N -0.113 118.128 118.600 -0.598 0.000 2.854 116 c HA 0.163 4.735 4.570 0.004 0.000 0.524 116 c C 1.049 174.646 174.090 -0.822 0.000 1.332 116 c CA -0.052 55.879 56.329 -0.663 0.000 2.553 116 c CB 0.250 42.221 42.510 -0.898 0.000 3.360 116 c HN 0.503 nan 8.230 nan 0.000 0.541 117 Q N 2.175 121.209 119.800 -1.277 0.000 2.263 117 Q HA 0.034 4.376 4.340 0.004 0.000 0.289 117 Q C -0.037 175.713 176.000 -0.416 0.000 1.061 117 Q CA 0.956 56.146 55.803 -1.021 0.000 0.927 117 Q CB -0.169 27.999 28.738 -0.950 0.000 1.154 117 Q HN 0.668 nan 8.270 nan 0.000 0.378 118 N N 1.870 120.438 118.700 -0.221 0.000 2.741 118 N HA -0.228 4.514 4.740 0.004 0.000 0.250 118 N C -1.048 174.397 175.510 -0.107 0.000 1.115 118 N CA 0.552 53.535 53.050 -0.112 0.000 0.724 118 N CB -0.396 38.036 38.487 -0.092 0.000 1.090 118 N HN 0.567 nan 8.380 nan 0.000 0.558 119 R N 0.231 120.658 120.500 -0.121 0.000 2.919 119 R HA 0.293 4.635 4.340 0.004 0.000 0.260 119 R C -0.705 175.585 176.300 -0.015 0.000 1.067 119 R CA -0.836 55.218 56.100 -0.076 0.000 1.003 119 R CB 0.810 31.050 30.300 -0.100 0.000 1.192 119 R HN -0.032 nan 8.270 nan 0.000 0.488 120 D N 2.046 122.449 120.400 0.006 0.000 2.422 120 D HA 0.072 4.714 4.640 0.004 0.000 0.227 120 D C 0.743 177.087 176.300 0.073 0.000 1.190 120 D CA -0.185 53.832 54.000 0.029 0.000 0.905 120 D CB 0.910 41.714 40.800 0.008 0.000 1.034 120 D HN 0.376 nan 8.370 nan 0.000 0.507 121 V N 1.845 121.839 119.914 0.133 0.000 3.444 121 V HA 0.228 4.350 4.120 0.004 0.000 0.308 121 V C 1.942 178.187 176.094 0.252 0.000 1.371 121 V CA -0.146 62.331 62.300 0.296 0.000 1.141 121 V CB -0.414 31.617 31.823 0.347 0.000 1.037 121 V HN 0.264 nan 8.190 nan 0.000 0.433 122 R N 1.927 122.495 120.500 0.114 0.000 2.103 122 R HA -0.243 4.099 4.340 0.004 0.000 0.242 122 R C 2.451 178.779 176.300 0.047 0.000 1.142 122 R CA 2.417 58.565 56.100 0.079 0.000 0.960 122 R CB -0.464 29.860 30.300 0.040 0.000 0.858 122 R HN 0.882 nan 8.270 nan 0.000 0.439 123 Q N -0.422 119.351 119.800 -0.046 0.000 2.248 123 Q HA -0.229 4.113 4.340 0.004 0.000 0.208 123 Q C 1.157 177.070 176.000 -0.145 0.000 0.984 123 Q CA 1.730 57.447 55.803 -0.143 0.000 0.875 123 Q CB -0.445 28.130 28.738 -0.272 0.000 0.910 123 Q HN 0.455 nan 8.270 nan 0.000 0.433 124 Y N 1.041 121.382 120.300 0.068 0.000 2.373 124 Y HA -0.058 4.494 4.550 0.003 0.000 0.293 124 Y C 2.240 178.168 175.900 0.048 0.000 1.129 124 Y CA 1.132 59.278 58.100 0.077 0.000 1.226 124 Y CB 0.312 38.839 38.460 0.111 0.000 1.000 124 Y HN 0.235 nan 8.280 nan 0.000 0.549 125 V N -3.334 116.681 119.914 0.169 0.000 3.528 125 V HA 0.206 4.328 4.120 0.004 0.000 0.294 125 V C 0.242 176.370 176.094 0.057 0.000 1.404 125 V CA -0.369 61.991 62.300 0.100 0.000 1.065 125 V CB -0.234 31.649 31.823 0.099 0.000 0.904 125 V HN -0.033 nan 8.190 nan 0.000 0.435 126 Q N 2.021 121.846 119.800 0.042 0.000 2.274 126 Q HA 0.397 4.739 4.340 0.004 0.000 0.280 126 Q C 1.407 177.416 176.000 0.015 0.000 1.047 126 Q CA 1.242 57.058 55.803 0.022 0.000 0.907 126 Q CB 0.490 29.231 28.738 0.006 0.000 1.171 126 Q HN 0.977 nan 8.270 nan 0.000 0.381 127 G N 1.831 110.639 108.800 0.014 0.000 2.179 127 G HA2 -0.318 3.644 3.960 0.004 0.000 0.260 127 G HA3 -0.318 3.644 3.960 0.004 0.000 0.260 127 G C 0.708 175.613 174.900 0.009 0.000 0.977 127 G CA 0.185 45.291 45.100 0.009 0.000 0.641 127 G HN 0.661 nan 8.290 nan 0.000 0.533 128 c N 0.849 119.456 118.600 0.012 0.000 2.626 128 c HA 0.533 5.105 4.570 0.004 0.000 0.266 128 c C 2.311 176.405 174.090 0.007 0.000 1.317 128 c CA 0.471 56.804 56.329 0.007 0.000 1.716 128 c CB -1.024 41.488 42.510 0.004 0.000 1.819 128 c HN 2.063 nan 8.230 nan 0.000 0.578 129 G N 1.362 110.168 108.800 0.011 0.000 2.198 129 G HA2 -0.169 3.793 3.960 0.004 0.000 0.260 129 G HA3 -0.169 3.793 3.960 0.004 0.000 0.260 129 G C 0.065 174.973 174.900 0.014 0.000 1.025 129 G CA 0.656 45.763 45.100 0.011 0.000 0.769 129 G HN 0.922 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.925 119.914 0.019 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.314 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