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 2bqh_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS cSALLQDNIA DAVAAAKRVV DATA SEQUENCE RDPQGIRAWA 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 0.000 176.590 176.600 -0.017 0.000 0.988 1 K CA 0.000 56.242 56.287 -0.076 0.000 0.838 1 K CB 0.000 32.378 32.500 -0.203 0.000 1.064 2 V N 4.883 124.774 119.914 -0.040 0.000 2.311 2 V HA 0.403 4.526 4.120 0.004 0.000 0.275 2 V C -0.310 175.802 176.094 0.029 0.000 1.022 2 V CA -0.610 61.724 62.300 0.057 0.000 0.830 2 V CB 0.187 32.037 31.823 0.045 0.000 1.012 2 V HN 0.553 nan 8.190 nan 0.000 0.452 3 F N 2.601 122.547 119.950 -0.006 0.000 2.496 3 F HA 0.242 4.771 4.527 0.003 0.000 0.344 3 F C 1.264 177.015 175.800 -0.082 0.000 1.155 3 F CA 0.098 58.056 58.000 -0.071 0.000 1.302 3 F CB 0.578 39.486 39.000 -0.153 0.000 1.159 3 F HN 0.445 nan 8.300 nan 0.000 0.595 4 E N 2.233 122.484 120.200 0.084 0.000 2.313 4 E HA 0.153 4.506 4.350 0.004 0.000 0.272 4 E C 0.978 177.527 176.600 -0.084 0.000 1.038 4 E CA -0.551 55.860 56.400 0.018 0.000 0.863 4 E CB 1.277 30.980 29.700 0.004 0.000 1.060 4 E HN 0.594 nan 8.360 nan 0.000 0.402 5 R N 1.613 122.033 120.500 -0.134 0.000 2.154 5 R HA -0.252 4.091 4.340 0.004 0.000 0.236 5 R C 1.893 178.088 176.300 -0.176 0.000 1.121 5 R CA 2.635 58.583 56.100 -0.254 0.000 0.915 5 R CB -0.507 29.772 30.300 -0.035 0.000 0.856 5 R HN 0.650 nan 8.270 nan 0.000 0.431 6 c N 0.391 118.951 118.600 -0.067 0.000 2.435 6 c HA -0.040 4.532 4.570 0.004 0.000 0.279 6 c C 2.570 176.644 174.090 -0.026 0.000 1.321 6 c CA 0.785 57.093 56.329 -0.036 0.000 1.752 6 c CB -0.923 41.580 42.510 -0.010 0.000 1.959 6 c HN 0.671 nan 8.230 nan 0.000 0.500 7 E N 0.745 120.943 120.200 -0.003 0.000 2.058 7 E HA -0.261 4.092 4.350 0.004 0.000 0.194 7 E C 2.061 178.706 176.600 0.075 0.000 0.997 7 E CA 1.325 57.759 56.400 0.058 0.000 0.801 7 E CB -0.230 29.529 29.700 0.097 0.000 0.746 7 E HN 0.512 nan 8.360 nan 0.000 0.450 8 L N 0.964 122.184 121.223 -0.005 0.000 2.046 8 L HA -0.086 4.256 4.340 0.004 0.000 0.208 8 L C 2.325 179.073 176.870 -0.202 0.000 1.077 8 L CA 2.184 56.865 54.840 -0.266 0.000 0.747 8 L CB -0.805 40.911 42.059 -0.571 0.000 0.896 8 L HN 0.199 nan 8.230 nan 0.000 0.432 9 A N -0.181 122.558 122.820 -0.134 0.000 1.873 9 A HA -0.268 4.055 4.320 0.004 0.000 0.218 9 A C 2.435 179.995 177.584 -0.040 0.000 1.193 9 A CA 2.138 54.138 52.037 -0.061 0.000 0.629 9 A CB -0.632 18.356 19.000 -0.020 0.000 0.826 9 A HN 0.522 nan 8.150 nan 0.000 0.447 10 R N -1.191 119.293 120.500 -0.027 0.000 2.081 10 R HA -0.090 4.253 4.340 0.004 0.000 0.235 10 R C 2.301 178.588 176.300 -0.022 0.000 1.131 10 R CA 1.776 57.868 56.100 -0.013 0.000 0.960 10 R CB -0.770 29.531 30.300 0.001 0.000 0.856 10 R HN 0.561 nan 8.270 nan 0.000 0.436 11 T N 1.668 116.203 114.554 -0.031 0.000 2.746 11 T HA -0.073 4.279 4.350 0.004 0.000 0.267 11 T C 1.892 176.541 174.700 -0.085 0.000 1.039 11 T CA 0.991 63.068 62.100 -0.038 0.000 1.142 11 T CB -0.112 68.746 68.868 -0.016 0.000 0.866 11 T HN 0.132 nan 8.240 nan 0.000 0.444 12 L N 0.534 121.685 121.223 -0.121 0.000 2.083 12 L HA -0.079 4.264 4.340 0.004 0.000 0.209 12 L C 2.685 179.489 176.870 -0.110 0.000 1.083 12 L CA 1.315 56.069 54.840 -0.144 0.000 0.752 12 L CB -0.449 41.526 42.059 -0.140 0.000 0.899 12 L HN 0.222 nan 8.230 nan 0.000 0.433 13 K N 0.500 120.865 120.400 -0.057 0.000 2.026 13 K HA -0.230 4.092 4.320 0.004 0.000 0.208 13 K C 2.321 178.902 176.600 -0.032 0.000 1.048 13 K CA 1.358 57.629 56.287 -0.027 0.000 0.929 13 K CB -0.036 32.462 32.500 -0.002 0.000 0.713 13 K HN 0.049 nan 8.250 nan 0.000 0.439 14 R N 0.427 120.906 120.500 -0.034 0.000 2.120 14 R HA -0.052 4.291 4.340 0.004 0.000 0.234 14 R C 1.607 177.880 176.300 -0.044 0.000 1.123 14 R CA 1.126 57.209 56.100 -0.028 0.000 0.975 14 R CB -0.063 30.225 30.300 -0.020 0.000 0.866 14 R HN 0.234 nan 8.270 nan 0.000 0.446 15 L N -0.219 120.959 121.223 -0.075 0.000 2.612 15 L HA 0.222 4.565 4.340 0.004 0.000 0.230 15 L C 0.869 177.661 176.870 -0.131 0.000 1.140 15 L CA 0.377 55.154 54.840 -0.105 0.000 0.896 15 L CB 0.330 42.307 42.059 -0.137 0.000 1.065 15 L HN 0.502 nan 8.230 nan 0.000 0.447 16 G N -0.164 108.582 108.800 -0.089 0.000 2.198 16 G HA2 -0.283 3.680 3.960 0.004 0.000 0.257 16 G HA3 -0.283 3.680 3.960 0.004 0.000 0.257 16 G C 0.769 175.623 174.900 -0.077 0.000 1.042 16 G CA 0.207 45.275 45.100 -0.054 0.000 0.791 16 G HN 0.157 nan 8.290 nan 0.000 0.502 17 M N -0.065 119.444 119.600 -0.153 0.000 2.476 17 M HA 0.134 4.617 4.480 0.004 0.000 0.262 17 M C 0.912 177.272 176.300 0.100 0.000 1.111 17 M CA 0.226 55.382 55.300 -0.240 0.000 1.127 17 M CB -0.496 31.735 32.600 -0.615 0.000 1.376 17 M HN 0.266 nan 8.290 nan 0.000 0.465 18 D N 1.191 121.656 120.400 0.108 0.000 2.349 18 D HA 0.296 4.938 4.640 0.004 0.000 0.266 18 D C 1.160 177.570 176.300 0.182 0.000 1.293 18 D CA 1.271 55.373 54.000 0.170 0.000 0.926 18 D CB 0.112 40.974 40.800 0.104 0.000 1.090 18 D HN 0.573 nan 8.370 nan 0.000 0.502 19 G N 3.613 112.544 108.800 0.218 0.000 2.143 19 G HA2 -0.332 3.630 3.960 0.004 0.000 0.249 19 G HA3 -0.332 3.630 3.960 0.004 0.000 0.249 19 G C 0.234 175.233 174.900 0.165 0.000 0.981 19 G CA 0.140 45.328 45.100 0.147 0.000 0.665 19 G HN 0.595 nan 8.290 nan 0.000 0.528 20 Y N 2.278 122.688 120.300 0.183 0.000 2.650 20 Y HA 0.372 4.925 4.550 0.004 0.000 0.331 20 Y C 1.551 177.530 175.900 0.133 0.000 1.165 20 Y CA 0.365 58.560 58.100 0.158 0.000 1.473 20 Y CB 0.295 38.865 38.460 0.183 0.000 1.224 20 Y HN 0.349 nan 8.280 nan 0.000 0.533 21 R N 4.216 124.458 120.500 -0.431 0.000 3.516 21 R HA -0.217 4.125 4.340 0.004 0.000 0.271 21 R C 0.988 177.206 176.300 -0.137 0.000 1.098 21 R CA 0.980 56.902 56.100 -0.297 0.000 0.732 21 R CB -2.071 28.064 30.300 -0.276 0.000 1.152 21 R HN 1.386 nan 8.270 nan 0.000 0.455 22 G N -0.446 108.301 108.800 -0.087 0.000 2.162 22 G HA2 -0.322 3.641 3.960 0.004 0.000 0.260 22 G HA3 -0.322 3.641 3.960 0.004 0.000 0.260 22 G C 0.251 175.108 174.900 -0.071 0.000 0.976 22 G CA 0.375 45.438 45.100 -0.063 0.000 0.655 22 G HN 0.423 nan 8.290 nan 0.000 0.533 23 I N 2.473 123.004 120.570 -0.066 0.000 2.304 23 I HA 0.404 4.576 4.170 0.004 0.000 0.291 23 I C 1.162 177.265 176.117 -0.023 0.000 1.018 23 I CA -0.263 60.922 61.300 -0.192 0.000 1.260 23 I CB 1.494 39.165 38.000 -0.548 0.000 1.390 23 I HN 0.313 nan 8.210 nan 0.000 0.475 24 S N 5.570 121.258 115.700 -0.021 0.000 2.584 24 S HA 0.110 4.583 4.470 0.004 0.000 0.270 24 S C 0.926 175.636 174.600 0.182 0.000 1.346 24 S CA -0.651 57.604 58.200 0.092 0.000 1.018 24 S CB 1.239 64.488 63.200 0.081 0.000 0.899 24 S HN 0.620 nan 8.310 nan 0.000 0.542 25 L N 2.228 123.594 121.223 0.238 0.000 2.083 25 L HA 0.056 4.399 4.340 0.004 0.000 0.209 25 L C 2.610 179.626 176.870 0.244 0.000 1.083 25 L CA 2.307 57.320 54.840 0.288 0.000 0.752 25 L CB -1.547 40.618 42.059 0.177 0.000 0.899 25 L HN 0.957 nan 8.230 nan 0.000 0.433 26 A N -0.556 122.379 122.820 0.192 0.000 1.940 26 A HA -0.237 4.085 4.320 0.004 0.000 0.219 26 A C 2.141 179.833 177.584 0.181 0.000 1.176 26 A CA 1.978 54.143 52.037 0.214 0.000 0.631 26 A CB -0.739 18.386 19.000 0.209 0.000 0.814 26 A HN 0.634 nan 8.150 nan 0.000 0.446 27 N N -1.319 117.462 118.700 0.134 0.000 2.216 27 N HA -0.140 4.602 4.740 0.004 0.000 0.183 27 N C 1.610 177.137 175.510 0.028 0.000 1.017 27 N CA 1.240 54.354 53.050 0.107 0.000 0.861 27 N CB -0.354 38.142 38.487 0.014 0.000 0.986 27 N HN 0.773 nan 8.380 nan 0.000 0.428 28 W N 1.092 122.397 121.300 0.008 0.000 2.402 28 W HA 0.025 4.687 4.660 0.003 0.000 0.286 28 W C 2.342 178.890 176.519 0.047 0.000 1.221 28 W CA 0.153 57.479 57.345 -0.031 0.000 1.257 28 W CB -0.059 29.373 29.460 -0.046 0.000 1.120 28 W HN 0.004 nan 8.180 nan 0.000 0.551 29 M N -0.982 118.774 119.600 0.259 0.000 2.132 29 M HA -0.169 4.314 4.480 0.004 0.000 0.263 29 M C 2.200 178.480 176.300 -0.033 0.000 1.065 29 M CA 1.128 56.534 55.300 0.177 0.000 1.122 29 M CB -1.859 30.865 32.600 0.207 0.000 1.365 29 M HN 0.180 nan 8.290 nan 0.000 0.411 30 c N 0.610 119.013 118.600 -0.328 0.000 2.429 30 c HA -0.147 4.426 4.570 0.004 0.000 0.277 30 c C 2.810 176.857 174.090 -0.071 0.000 1.262 30 c CA 0.811 56.735 56.329 -0.675 0.000 1.733 30 c CB -1.228 40.983 42.510 -0.499 0.000 2.010 30 c HN 0.525 nan 8.230 nan 0.000 0.483 31 L N 2.145 123.419 121.223 0.086 0.000 1.994 31 L HA 0.046 4.389 4.340 0.004 0.000 0.208 31 L C 2.683 179.585 176.870 0.054 0.000 1.071 31 L CA 2.741 57.645 54.840 0.107 0.000 0.745 31 L CB -1.002 41.032 42.059 -0.041 0.000 0.892 31 L HN 0.339 nan 8.230 nan 0.000 0.431 32 A N -0.392 122.489 122.820 0.102 0.000 1.940 32 A HA -0.285 4.037 4.320 0.004 0.000 0.219 32 A C 2.330 179.807 177.584 -0.178 0.000 1.176 32 A CA 2.115 54.149 52.037 -0.004 0.000 0.631 32 A CB -0.701 18.321 19.000 0.035 0.000 0.814 32 A HN 0.530 nan 8.150 nan 0.000 0.446 33 K N -0.877 119.321 120.400 -0.336 0.000 2.026 33 K HA -0.175 4.148 4.320 0.004 0.000 0.208 33 K C 1.569 177.723 176.600 -0.743 0.000 1.048 33 K CA 1.979 57.731 56.287 -0.892 0.000 0.929 33 K CB -0.601 31.419 32.500 -0.800 0.000 0.713 33 K HN 0.630 nan 8.250 nan 0.000 0.439 34 W N 0.989 122.180 121.300 -0.181 0.000 2.576 34 W HA 0.078 4.740 4.660 0.002 0.000 0.270 34 W C 2.098 178.576 176.519 -0.068 0.000 1.255 34 W CA 0.198 57.482 57.345 -0.103 0.000 1.314 34 W CB 0.202 29.621 29.460 -0.068 0.000 1.101 34 W HN 0.089 nan 8.180 nan 0.000 0.595 35 E N -0.174 120.077 120.200 0.085 0.000 2.046 35 E HA -0.118 4.234 4.350 0.004 0.000 0.190 35 E C 1.989 178.601 176.600 0.020 0.000 0.982 35 E CA 1.891 58.337 56.400 0.077 0.000 0.800 35 E CB -0.497 29.233 29.700 0.051 0.000 0.756 35 E HN 0.316 nan 8.360 nan 0.000 0.449 36 S N -2.497 113.163 115.700 -0.068 0.000 2.728 36 S HA 0.325 4.797 4.470 0.004 0.000 0.257 36 S C 1.255 175.778 174.600 -0.129 0.000 1.060 36 S CA 0.479 58.639 58.200 -0.066 0.000 1.126 36 S CB 1.064 64.236 63.200 -0.047 0.000 1.099 36 S HN 0.249 nan 8.310 nan 0.000 0.617 37 G N 1.388 110.016 108.800 -0.287 0.000 2.198 37 G HA2 -0.283 3.680 3.960 0.004 0.000 0.257 37 G HA3 -0.283 3.680 3.960 0.004 0.000 0.257 37 G C 0.212 174.960 174.900 -0.253 0.000 1.042 37 G CA 0.000 44.856 45.100 -0.408 0.000 0.791 37 G HN 0.920 nan 8.290 nan 0.000 0.502 38 Y N -3.008 117.230 120.300 -0.104 0.000 3.929 38 Y HA -0.195 4.358 4.550 0.005 0.000 0.225 38 Y C 0.799 176.711 175.900 0.021 0.000 1.200 38 Y CA 0.440 58.495 58.100 -0.076 0.000 1.791 38 Y CB -2.228 36.223 38.460 -0.014 0.000 1.561 38 Y HN 0.681 nan 8.280 nan 0.000 0.657 39 N N 0.774 119.534 118.700 0.100 0.000 2.444 39 N HA 0.283 5.026 4.740 0.004 0.000 0.262 39 N C 1.002 176.553 175.510 0.068 0.000 0.974 39 N CA 0.331 53.435 53.050 0.089 0.000 0.933 39 N CB 1.222 39.735 38.487 0.043 0.000 1.137 39 N HN 0.238 nan 8.380 nan 0.000 0.498 40 T N 1.164 115.781 114.554 0.105 0.000 2.962 40 T HA -0.131 4.221 4.350 0.004 0.000 0.270 40 T C 1.187 175.936 174.700 0.081 0.000 1.088 40 T CA 0.920 63.073 62.100 0.088 0.000 1.127 40 T CB -0.106 68.842 68.868 0.133 0.000 0.883 40 T HN 0.686 nan 8.240 nan 0.000 0.493 41 R N 1.267 121.811 120.500 0.072 0.000 2.427 41 R HA 0.675 5.017 4.340 0.004 0.000 0.262 41 R C 0.705 177.050 176.300 0.074 0.000 0.943 41 R CA -0.089 56.058 56.100 0.078 0.000 1.081 41 R CB -0.195 30.142 30.300 0.061 0.000 1.166 41 R HN 0.291 nan 8.270 nan 0.000 0.534 42 A N 1.595 124.452 122.820 0.063 0.000 2.520 42 A HA 0.322 4.645 4.320 0.004 0.000 0.245 42 A C 0.252 177.867 177.584 0.051 0.000 1.072 42 A CA 0.351 52.416 52.037 0.048 0.000 0.761 42 A CB 0.107 19.128 19.000 0.035 0.000 1.004 42 A HN 0.508 nan 8.150 nan 0.000 0.499 43 T N 0.044 114.607 114.554 0.015 0.000 2.900 43 T HA 0.651 5.004 4.350 0.004 0.000 0.295 43 T C -0.888 173.784 174.700 -0.046 0.000 1.044 43 T CA -0.860 61.200 62.100 -0.066 0.000 0.995 43 T CB 1.548 70.359 68.868 -0.094 0.000 1.072 43 T HN 0.627 nan 8.240 nan 0.000 0.473 44 N N 0.920 119.572 118.700 -0.080 0.000 2.549 44 N HA 0.362 5.104 4.740 0.004 0.000 0.290 44 N C -2.017 173.499 175.510 0.010 0.000 1.122 44 N CA -0.633 52.414 53.050 -0.003 0.000 0.885 44 N CB 1.258 39.758 38.487 0.022 0.000 1.455 44 N HN 0.746 nan 8.380 nan 0.000 0.521 45 Y N 3.086 123.344 120.300 -0.069 0.000 2.335 45 Y HA 0.410 4.962 4.550 0.003 0.000 0.331 45 Y C -0.502 175.388 175.900 -0.016 0.000 1.094 45 Y CA -0.384 57.685 58.100 -0.052 0.000 1.253 45 Y CB 0.625 39.063 38.460 -0.037 0.000 1.203 45 Y HN 0.466 nan 8.280 nan 0.000 0.508 46 N N 5.882 124.202 118.700 -0.634 0.000 2.589 46 N HA 0.242 4.985 4.740 0.004 0.000 0.232 46 N C 0.479 175.516 175.510 -0.788 0.000 1.015 46 N CA 0.315 53.080 53.050 -0.476 0.000 0.931 46 N CB 1.624 39.964 38.487 -0.246 0.000 1.150 46 N HN 0.872 nan 8.380 nan 0.000 0.512 47 A N 2.013 124.479 122.820 -0.590 0.000 2.024 47 A HA -0.088 4.234 4.320 0.004 0.000 0.220 47 A C 2.066 179.543 177.584 -0.178 0.000 1.164 47 A CA 1.892 53.729 52.037 -0.333 0.000 0.643 47 A CB -0.571 18.430 19.000 0.002 0.000 0.806 47 A HN 0.603 nan 8.150 nan 0.000 0.451 48 G N 0.438 109.146 108.800 -0.154 0.000 2.418 48 G HA2 -0.205 3.757 3.960 0.004 0.000 0.217 48 G HA3 -0.205 3.757 3.960 0.004 0.000 0.217 48 G C 1.025 175.877 174.900 -0.080 0.000 1.158 48 G CA 1.425 46.474 45.100 -0.084 0.000 0.771 48 G HN 0.708 nan 8.290 nan 0.000 0.545 49 D N -1.738 118.590 120.400 -0.119 0.000 2.503 49 D HA 0.072 4.714 4.640 0.004 0.000 0.218 49 D C 0.951 177.193 176.300 -0.098 0.000 1.183 49 D CA -0.508 53.441 54.000 -0.085 0.000 0.827 49 D CB -0.214 40.548 40.800 -0.063 0.000 1.034 49 D HN 0.309 nan 8.370 nan 0.000 0.510 50 R N -0.111 120.287 120.500 -0.170 0.000 3.776 50 R HA -0.131 4.212 4.340 0.004 0.000 0.312 50 R C -0.229 176.060 176.300 -0.018 0.000 1.181 50 R CA 0.946 57.001 56.100 -0.075 0.000 0.836 50 R CB -2.908 27.434 30.300 0.069 0.000 1.324 50 R HN 0.492 nan 8.270 nan 0.000 0.501 51 S N -1.207 114.410 115.700 -0.138 0.000 2.704 51 S HA 0.774 5.246 4.470 0.004 0.000 0.305 51 S C 0.064 174.654 174.600 -0.015 0.000 1.107 51 S CA -0.634 57.551 58.200 -0.025 0.000 0.993 51 S CB 2.788 65.961 63.200 -0.045 0.000 1.110 51 S HN 0.098 nan 8.310 nan 0.000 0.534 52 T N 1.471 116.070 114.554 0.075 0.000 2.893 52 T HA 0.496 4.849 4.350 0.004 0.000 0.293 52 T C -1.724 172.917 174.700 -0.100 0.000 1.027 52 T CA -0.714 61.355 62.100 -0.051 0.000 0.988 52 T CB 1.398 70.158 68.868 -0.180 0.000 1.043 52 T HN 0.615 nan 8.240 nan 0.000 0.461 53 D N 1.743 122.062 120.400 -0.137 0.000 2.198 53 D HA 0.378 5.021 4.640 0.004 0.000 0.245 53 D C -0.901 175.335 176.300 -0.106 0.000 1.079 53 D CA -0.007 54.013 54.000 0.035 0.000 0.854 53 D CB 1.106 41.977 40.800 0.118 0.000 1.148 53 D HN 0.432 nan 8.370 nan 0.000 0.456 54 Y N 0.404 120.815 120.300 0.185 0.000 2.376 54 Y HA 0.505 5.058 4.550 0.005 0.000 0.340 54 Y C 1.148 177.138 175.900 0.150 0.000 0.965 54 Y CA -0.352 57.840 58.100 0.152 0.000 1.078 54 Y CB 2.138 40.683 38.460 0.141 0.000 1.193 54 Y HN 0.641 nan 8.280 nan 0.000 0.452 55 G N 1.935 110.890 108.800 0.258 0.000 2.725 55 G HA2 -0.286 3.676 3.960 0.004 0.000 0.220 55 G HA3 -0.286 3.676 3.960 0.004 0.000 0.220 55 G C 0.579 175.516 174.900 0.063 0.000 1.357 55 G CA -0.136 45.059 45.100 0.157 0.000 0.866 55 G HN 0.866 nan 8.290 nan 0.000 0.548 56 I N -0.987 119.544 120.570 -0.065 0.000 2.335 56 I HA -0.038 4.135 4.170 0.004 0.000 0.251 56 I C 1.990 177.882 176.117 -0.374 0.000 1.129 56 I CA 1.921 63.057 61.300 -0.273 0.000 1.402 56 I CB -0.143 37.570 38.000 -0.478 0.000 1.069 56 I HN 0.384 nan 8.210 nan 0.000 0.424 57 F N 0.717 120.690 119.950 0.039 0.000 2.695 57 F HA 0.230 4.760 4.527 0.005 0.000 0.303 57 F C 0.623 176.525 175.800 0.170 0.000 1.091 57 F CA -0.448 57.550 58.000 -0.004 0.000 1.300 57 F CB -0.174 38.824 39.000 -0.005 0.000 1.071 57 F HN -0.004 nan 8.300 nan 0.000 0.578 58 Q N 1.140 121.139 119.800 0.330 0.000 2.453 58 Q HA -0.204 4.138 4.340 0.004 0.000 0.350 58 Q C -0.344 175.965 176.000 0.515 0.000 1.447 58 Q CA 0.607 56.626 55.803 0.360 0.000 0.968 58 Q CB -1.709 27.208 28.738 0.299 0.000 1.175 58 Q HN 0.459 nan 8.270 nan 0.000 0.354 59 I N 1.296 122.157 120.570 0.484 0.000 2.371 59 I HA 0.110 4.282 4.170 0.004 0.000 0.290 59 I C 1.231 177.635 176.117 0.479 0.000 1.028 59 I CA -0.162 61.422 61.300 0.473 0.000 1.345 59 I CB 0.753 38.994 38.000 0.402 0.000 1.407 59 I HN 0.193 nan 8.210 nan 0.000 0.501 60 N N 3.932 122.938 118.700 0.511 0.000 2.497 60 N HA -0.006 4.736 4.740 0.004 0.000 0.271 60 N C 1.058 176.793 175.510 0.375 0.000 1.142 60 N CA -0.034 53.278 53.050 0.436 0.000 0.965 60 N CB 1.237 39.977 38.487 0.422 0.000 1.077 60 N HN 0.713 nan 8.380 nan 0.000 0.462 61 S N 3.484 119.359 115.700 0.292 0.000 2.474 61 S HA -0.114 4.359 4.470 0.004 0.000 0.235 61 S C 1.718 176.297 174.600 -0.034 0.000 0.997 61 S CA 0.449 58.762 58.200 0.188 0.000 0.949 61 S CB -0.000 63.373 63.200 0.289 0.000 0.766 61 S HN 0.706 nan 8.310 nan 0.000 0.517 62 R N 0.019 120.399 120.500 -0.201 0.000 2.115 62 R HA -0.007 4.336 4.340 0.004 0.000 0.226 62 R C 1.017 176.854 176.300 -0.772 0.000 1.100 62 R CA 1.419 57.172 56.100 -0.578 0.000 0.980 62 R CB -0.079 29.644 30.300 -0.962 0.000 0.875 62 R HN 0.637 nan 8.270 nan 0.000 0.445 63 Y N -3.725 116.360 120.300 -0.357 0.000 2.512 63 Y HA 0.199 4.751 4.550 0.004 0.000 0.268 63 Y C 1.034 176.448 175.900 -0.810 0.000 1.102 63 Y CA -0.661 56.996 58.100 -0.739 0.000 1.261 63 Y CB 0.006 37.727 38.460 -1.232 0.000 1.250 63 Y HN 0.003 nan 8.280 nan 0.000 0.506 64 W N 0.129 121.502 121.300 0.121 0.000 2.808 64 W HA 0.356 5.018 4.660 0.004 0.000 0.266 64 W C 0.413 176.941 176.519 0.016 0.000 1.247 64 W CA -0.176 57.202 57.345 0.055 0.000 1.440 64 W CB 0.455 29.964 29.460 0.082 0.000 1.040 64 W HN 0.019 nan 8.180 nan 0.000 0.606 65 c N -0.367 118.345 118.600 0.188 0.000 3.090 65 c HA 0.675 5.248 4.570 0.004 0.000 0.305 65 c C -0.718 173.379 174.090 0.011 0.000 1.292 65 c CA -1.296 55.084 56.329 0.084 0.000 1.482 65 c CB 1.071 43.623 42.510 0.071 0.000 1.897 65 c HN 0.152 nan 8.230 nan 0.000 0.469 66 N N 0.883 119.568 118.700 -0.025 0.000 2.408 66 N HA 0.507 5.250 4.740 0.004 0.000 0.280 66 N C -0.075 175.403 175.510 -0.053 0.000 1.002 66 N CA -0.090 52.940 53.050 -0.033 0.000 0.907 66 N CB 1.245 39.718 38.487 -0.023 0.000 1.161 66 N HN 0.888 nan 8.380 nan 0.000 0.488 67 D N 2.060 122.447 120.400 -0.020 0.000 2.503 67 D HA 0.202 4.845 4.640 0.004 0.000 0.218 67 D C 1.162 177.477 176.300 0.025 0.000 1.183 67 D CA 0.295 54.292 54.000 -0.006 0.000 0.827 67 D CB -0.353 40.482 40.800 0.059 0.000 1.034 67 D HN 0.700 nan 8.370 nan 0.000 0.510 68 G N 2.258 111.066 108.800 0.012 0.000 2.412 68 G HA2 -0.474 3.488 3.960 0.004 0.000 0.252 68 G HA3 -0.474 3.488 3.960 0.004 0.000 0.252 68 G C 1.098 176.011 174.900 0.022 0.000 1.038 68 G CA 0.988 46.096 45.100 0.012 0.000 0.628 68 G HN 0.630 nan 8.290 nan 0.000 0.531 69 K N 0.221 120.646 120.400 0.043 0.000 2.374 69 K HA 0.349 4.672 4.320 0.004 0.000 0.196 69 K C 0.138 176.774 176.600 0.059 0.000 1.023 69 K CA 0.671 56.988 56.287 0.049 0.000 1.103 69 K CB 0.271 32.806 32.500 0.057 0.000 0.848 69 K HN 0.234 nan 8.250 nan 0.000 0.528 70 T N 4.220 118.802 114.554 0.047 0.000 2.728 70 T HA 0.250 4.603 4.350 0.004 0.000 0.296 70 T C -2.572 172.117 174.700 -0.019 0.000 0.940 70 T CA -1.519 60.597 62.100 0.026 0.000 1.013 70 T CB 1.249 70.124 68.868 0.012 0.000 0.912 70 T HN 0.054 nan 8.240 nan 0.000 0.484 71 P HA 0.199 nan 4.420 nan 0.000 0.264 71 P C 0.909 178.167 177.300 -0.069 0.000 1.193 71 P CA 0.416 63.496 63.100 -0.033 0.000 0.763 71 P CB 0.228 31.915 31.700 -0.022 0.000 0.810 72 G N 2.368 111.129 108.800 -0.065 0.000 2.395 72 G HA2 -0.077 3.886 3.960 0.004 0.000 0.300 72 G HA3 -0.077 3.886 3.960 0.004 0.000 0.300 72 G C 0.388 175.206 174.900 -0.137 0.000 0.998 72 G CA 0.059 45.108 45.100 -0.084 0.000 1.046 72 G HN 0.814 nan 8.290 nan 0.000 0.513 73 A N -1.082 121.657 122.820 -0.135 0.000 2.293 73 A HA 0.944 5.267 4.320 0.004 0.000 0.302 73 A C 0.616 178.104 177.584 -0.160 0.000 1.119 73 A CA 0.108 52.031 52.037 -0.189 0.000 0.823 73 A CB 1.536 20.448 19.000 -0.146 0.000 1.097 73 A HN 1.885 nan 8.150 nan 0.000 0.491 74 V N -0.784 119.007 119.914 -0.206 0.000 3.126 74 V HA 0.719 4.841 4.120 0.004 0.000 0.314 74 V C -0.531 175.445 176.094 -0.197 0.000 1.138 74 V CA -1.082 61.115 62.300 -0.172 0.000 1.034 74 V CB 2.137 33.860 31.823 -0.166 0.000 1.075 74 V HN 0.756 nan 8.190 nan 0.000 0.442 75 N N 0.516 119.084 118.700 -0.220 0.000 2.746 75 N HA 0.620 5.363 4.740 0.004 0.000 0.250 75 N C 0.503 175.684 175.510 -0.548 0.000 1.146 75 N CA 0.281 53.166 53.050 -0.275 0.000 0.828 75 N CB 1.479 39.850 38.487 -0.194 0.000 1.158 75 N HN 0.985 nan 8.380 nan 0.000 0.519 76 A N 2.262 124.878 122.820 -0.339 0.000 1.855 76 A HA 0.029 4.352 4.320 0.004 0.000 0.215 76 A C 2.000 179.526 177.584 -0.096 0.000 1.191 76 A CA 1.769 53.672 52.037 -0.224 0.000 0.613 76 A CB -0.626 18.310 19.000 -0.107 0.000 0.829 76 A HN 0.559 nan 8.150 nan 0.000 0.442 77 A N -2.052 120.852 122.820 0.140 0.000 1.969 77 A HA 0.053 4.376 4.320 0.004 0.000 0.218 77 A C 1.012 178.717 177.584 0.201 0.000 1.169 77 A CA 1.798 53.962 52.037 0.212 0.000 0.635 77 A CB -0.551 18.593 19.000 0.241 0.000 0.810 77 A HN 0.901 nan 8.150 nan 0.000 0.445 78 H N -3.400 115.733 119.070 0.105 0.000 3.025 78 H HA -0.087 4.472 4.556 0.004 0.000 0.255 78 H C -0.345 175.011 175.328 0.046 0.000 1.246 78 H CA 0.540 56.624 56.048 0.060 0.000 1.107 78 H CB -2.115 27.676 29.762 0.048 0.000 1.259 78 H HN 0.436 nan 8.280 nan 0.000 0.351 79 L N -0.121 121.170 121.223 0.113 0.000 2.332 79 L HA 0.508 4.851 4.340 0.004 0.000 0.269 79 L C 0.678 177.564 176.870 0.027 0.000 1.016 79 L CA -0.705 54.178 54.840 0.072 0.000 0.809 79 L CB 1.685 43.787 42.059 0.071 0.000 1.280 79 L HN 0.223 nan 8.230 nan 0.000 0.447 80 S N -0.474 115.228 115.700 0.003 0.000 2.545 80 S HA 0.074 4.546 4.470 0.004 0.000 0.275 80 S C 1.023 175.567 174.600 -0.094 0.000 1.299 80 S CA -0.817 57.359 58.200 -0.040 0.000 1.048 80 S CB 0.996 64.177 63.200 -0.031 0.000 0.938 80 S HN 0.711 nan 8.310 nan 0.000 0.496 81 c N 3.567 122.043 118.600 -0.207 0.000 2.419 81 c HA -0.021 4.551 4.570 0.004 0.000 0.283 81 c C 2.997 176.867 174.090 -0.368 0.000 1.373 81 c CA 1.000 57.067 56.329 -0.437 0.000 1.781 81 c CB -1.897 39.993 42.510 -1.033 0.000 1.886 81 c HN 0.995 nan 8.230 nan 0.000 0.520 82 S N 1.053 116.628 115.700 -0.209 0.000 2.383 82 S HA -0.140 4.332 4.470 0.004 0.000 0.229 82 S C 2.061 176.641 174.600 -0.034 0.000 1.030 82 S CA 1.508 59.654 58.200 -0.091 0.000 1.002 82 S CB -0.264 62.907 63.200 -0.048 0.000 0.829 82 S HN 0.648 nan 8.310 nan 0.000 0.467 83 A N 0.950 123.753 122.820 -0.029 0.000 2.076 83 A HA 0.097 4.419 4.320 0.004 0.000 0.220 83 A C 1.823 179.425 177.584 0.030 0.000 1.160 83 A CA 1.094 53.135 52.037 0.007 0.000 0.653 83 A CB -0.563 18.445 19.000 0.013 0.000 0.801 83 A HN 0.614 nan 8.150 nan 0.000 0.455 84 L N -1.054 120.188 121.223 0.031 0.000 2.629 84 L HA 0.203 4.546 4.340 0.004 0.000 0.230 84 L C 0.856 177.795 176.870 0.115 0.000 1.151 84 L CA 0.024 54.917 54.840 0.088 0.000 0.924 84 L CB -0.059 42.079 42.059 0.132 0.000 1.137 84 L HN 0.294 nan 8.230 nan 0.000 0.457 85 L N -1.051 120.227 121.223 0.091 0.000 2.959 85 L HA 0.229 4.571 4.340 0.004 0.000 0.259 85 L C 0.602 177.515 176.870 0.072 0.000 1.185 85 L CA -0.126 54.776 54.840 0.103 0.000 0.998 85 L CB 0.313 42.445 42.059 0.122 0.000 1.337 85 L HN 0.269 nan 8.230 nan 0.000 0.555 86 Q N 0.163 120.000 119.800 0.061 0.000 2.368 86 Q HA 0.032 4.374 4.340 0.004 0.000 0.237 86 Q C 0.116 176.152 176.000 0.060 0.000 0.987 86 Q CA -0.387 55.445 55.803 0.049 0.000 0.896 86 Q CB 1.297 30.060 28.738 0.042 0.000 1.241 86 Q HN 0.030 nan 8.270 nan 0.000 0.485 87 D N 0.212 120.637 120.400 0.041 0.000 2.183 87 D HA -0.092 4.551 4.640 0.004 0.000 0.203 87 D C 0.194 176.546 176.300 0.086 0.000 0.969 87 D CA 0.869 54.890 54.000 0.035 0.000 0.842 87 D CB 0.083 40.868 40.800 -0.025 0.000 0.957 87 D HN 0.355 nan 8.370 nan 0.000 0.484 88 N N 1.343 120.084 118.700 0.069 0.000 2.411 88 N HA 0.019 4.761 4.740 0.004 0.000 0.259 88 N C 0.844 176.406 175.510 0.088 0.000 1.103 88 N CA -0.114 52.986 53.050 0.083 0.000 0.954 88 N CB 0.830 39.343 38.487 0.044 0.000 1.085 88 N HN 0.113 nan 8.380 nan 0.000 0.485 89 I N 1.461 122.094 120.570 0.105 0.000 3.749 89 I HA 0.193 4.365 4.170 0.004 0.000 0.314 89 I C 1.501 177.629 176.117 0.019 0.000 1.267 89 I CA -0.288 61.040 61.300 0.047 0.000 1.169 89 I CB -0.013 37.969 38.000 -0.031 0.000 1.009 89 I HN 0.334 nan 8.210 nan 0.000 0.444 90 A N 1.939 124.768 122.820 0.014 0.000 1.883 90 A HA -0.219 4.103 4.320 0.004 0.000 0.217 90 A C 1.935 179.513 177.584 -0.011 0.000 1.186 90 A CA 2.265 54.295 52.037 -0.011 0.000 0.624 90 A CB -0.580 18.416 19.000 -0.007 0.000 0.822 90 A HN 0.507 nan 8.150 nan 0.000 0.444 91 D N -0.187 120.221 120.400 0.014 0.000 2.144 91 D HA 0.009 4.651 4.640 0.004 0.000 0.200 91 D C 2.211 178.536 176.300 0.042 0.000 0.978 91 D CA 1.363 55.377 54.000 0.023 0.000 0.833 91 D CB -0.408 40.412 40.800 0.033 0.000 0.961 91 D HN 0.436 nan 8.370 nan 0.000 0.470 92 A N 0.635 123.499 122.820 0.073 0.000 1.930 92 A HA -0.109 4.214 4.320 0.004 0.000 0.217 92 A C 2.507 180.175 177.584 0.139 0.000 1.175 92 A CA 0.946 53.076 52.037 0.155 0.000 0.627 92 A CB -0.623 18.484 19.000 0.177 0.000 0.815 92 A HN 0.134 nan 8.150 nan 0.000 0.443 93 V N -0.318 119.619 119.914 0.039 0.000 2.358 93 V HA -0.195 3.927 4.120 0.004 0.000 0.246 93 V C 3.042 178.985 176.094 -0.252 0.000 1.047 93 V CA 1.821 64.028 62.300 -0.154 0.000 1.035 93 V CB -0.983 30.733 31.823 -0.180 0.000 0.658 93 V HN 0.603 nan 8.190 nan 0.000 0.452 94 A N -0.174 122.557 122.820 -0.148 0.000 1.933 94 A HA -0.100 4.223 4.320 0.004 0.000 0.218 94 A C 2.388 179.910 177.584 -0.103 0.000 1.175 94 A CA 2.002 53.957 52.037 -0.138 0.000 0.628 94 A CB -0.661 18.302 19.000 -0.062 0.000 0.814 94 A HN 0.561 nan 8.150 nan 0.000 0.444 95 A N -0.087 122.705 122.820 -0.047 0.000 1.873 95 A HA 0.194 4.517 4.320 0.004 0.000 0.215 95 A C 2.508 180.022 177.584 -0.116 0.000 1.186 95 A CA 1.955 53.984 52.037 -0.012 0.000 0.616 95 A CB -1.037 18.009 19.000 0.076 0.000 0.823 95 A HN 1.056 nan 8.150 nan 0.000 0.442 96 A N -0.195 122.529 122.820 -0.159 0.000 1.933 96 A HA -0.176 4.147 4.320 0.004 0.000 0.218 96 A C 2.099 179.592 177.584 -0.152 0.000 1.175 96 A CA 1.865 53.787 52.037 -0.193 0.000 0.628 96 A CB -0.421 18.152 19.000 -0.712 0.000 0.814 96 A HN 0.556 nan 8.150 nan 0.000 0.444 97 K N -0.945 119.275 120.400 -0.301 0.000 2.057 97 K HA -0.164 4.158 4.320 0.004 0.000 0.206 97 K C 2.328 178.939 176.600 0.018 0.000 1.050 97 K CA 1.472 57.604 56.287 -0.258 0.000 0.935 97 K CB -0.136 31.980 32.500 -0.641 0.000 0.715 97 K HN 0.358 nan 8.250 nan 0.000 0.439 98 R N 1.436 121.902 120.500 -0.057 0.000 2.081 98 R HA -0.100 4.242 4.340 0.004 0.000 0.235 98 R C 1.866 178.059 176.300 -0.178 0.000 1.131 98 R CA 1.413 57.511 56.100 -0.004 0.000 0.960 98 R CB -0.844 29.499 30.300 0.070 0.000 0.856 98 R HN -0.042 nan 8.270 nan 0.000 0.436 99 V N 0.824 120.389 119.914 -0.582 0.000 2.287 99 V HA -0.247 3.876 4.120 0.004 0.000 0.248 99 V C 2.251 178.084 176.094 -0.435 0.000 1.053 99 V CA 1.960 63.576 62.300 -1.140 0.000 1.027 99 V CB -0.731 30.289 31.823 -1.338 0.000 0.646 99 V HN 0.475 nan 8.190 nan 0.000 0.447 100 V N -1.741 118.096 119.914 -0.128 0.000 3.510 100 V HA 0.032 4.154 4.120 0.004 0.000 0.270 100 V C 2.065 178.178 176.094 0.032 0.000 1.201 100 V CA 1.236 63.536 62.300 0.000 0.000 1.166 100 V CB -1.035 30.877 31.823 0.148 0.000 0.825 100 V HN 0.393 nan 8.190 nan 0.000 0.484 101 R N 0.161 120.695 120.500 0.057 0.000 2.299 101 R HA 0.117 4.459 4.340 0.004 0.000 0.197 101 R C 0.141 176.468 176.300 0.045 0.000 0.971 101 R CA 0.258 56.397 56.100 0.065 0.000 1.030 101 R CB 0.001 30.367 30.300 0.111 0.000 0.932 101 R HN 0.562 nan 8.270 nan 0.000 0.477 102 D N -0.355 120.070 120.400 0.041 0.000 2.283 102 D HA 0.075 4.718 4.640 0.004 0.000 0.248 102 D C -1.345 174.952 176.300 -0.004 0.000 1.072 102 D CA -1.936 52.092 54.000 0.047 0.000 0.929 102 D CB 1.259 42.115 40.800 0.094 0.000 1.182 102 D HN -0.152 nan 8.370 nan 0.000 0.433 103 P HA -0.223 nan 4.420 nan 0.000 0.217 103 P C 0.896 178.172 177.300 -0.041 0.000 1.148 103 P CA 1.313 64.398 63.100 -0.025 0.000 0.834 103 P CB 0.339 32.028 31.700 -0.019 0.000 0.783 104 Q N -0.673 119.099 119.800 -0.046 0.000 2.170 104 Q HA -0.001 4.342 4.340 0.004 0.000 0.203 104 Q C 1.517 177.461 176.000 -0.092 0.000 0.976 104 Q CA 1.012 56.779 55.803 -0.059 0.000 0.858 104 Q CB -0.501 28.197 28.738 -0.067 0.000 0.907 104 Q HN 0.300 nan 8.270 nan 0.000 0.433 105 G N 0.998 109.734 108.800 -0.107 0.000 2.550 105 G HA2 -0.375 3.587 3.960 0.004 0.000 0.277 105 G HA3 -0.375 3.587 3.960 0.004 0.000 0.277 105 G C 0.479 175.262 174.900 -0.195 0.000 1.190 105 G CA 0.146 45.157 45.100 -0.149 0.000 0.971 105 G HN 0.365 nan 8.290 nan 0.000 0.559 106 I N 1.595 121.955 120.570 -0.350 0.000 2.700 106 I HA 0.039 4.212 4.170 0.004 0.000 0.261 106 I C 2.583 178.548 176.117 -0.253 0.000 1.219 106 I CA 1.761 62.771 61.300 -0.483 0.000 1.463 106 I CB -0.193 37.063 38.000 -1.240 0.000 1.092 106 I HN 0.477 nan 8.210 nan 0.000 0.452 107 R N 0.262 120.662 120.500 -0.167 0.000 2.328 107 R HA 0.020 4.362 4.340 0.004 0.000 0.207 107 R C 2.207 178.550 176.300 0.072 0.000 1.056 107 R CA 0.753 56.903 56.100 0.083 0.000 1.016 107 R CB -0.396 29.951 30.300 0.080 0.000 0.872 107 R HN 0.441 nan 8.270 nan 0.000 0.471 108 A N 0.548 123.334 122.820 -0.055 0.000 2.019 108 A HA -0.121 4.202 4.320 0.004 0.000 0.219 108 A C 0.315 177.808 177.584 -0.151 0.000 1.164 108 A CA 0.595 52.511 52.037 -0.201 0.000 0.644 108 A CB -0.130 18.579 19.000 -0.485 0.000 0.805 108 A HN 0.280 nan 8.150 nan 0.000 0.449 109 W N -0.710 120.617 121.300 0.046 0.000 2.316 109 W HA 0.508 5.170 4.660 0.004 0.000 0.308 109 W C 1.121 177.726 176.519 0.144 0.000 1.106 109 W CA -0.508 56.901 57.345 0.107 0.000 1.262 109 W CB 0.836 30.373 29.460 0.128 0.000 1.233 109 W HN 0.360 nan 8.180 nan 0.000 0.447 110 A N 3.612 126.614 122.820 0.302 0.000 1.908 110 A HA -0.134 4.188 4.320 0.004 0.000 0.218 110 A C 2.147 179.840 177.584 0.183 0.000 1.181 110 A CA 2.387 54.542 52.037 0.197 0.000 0.627 110 A CB -0.630 18.449 19.000 0.131 0.000 0.818 110 A HN 0.666 nan 8.150 nan 0.000 0.445 111 A N -1.660 121.291 122.820 0.218 0.000 1.940 111 A HA -0.216 4.107 4.320 0.004 0.000 0.219 111 A C 1.963 179.599 177.584 0.087 0.000 1.176 111 A CA 1.682 53.799 52.037 0.133 0.000 0.631 111 A CB -0.918 18.199 19.000 0.195 0.000 0.814 111 A HN 0.874 nan 8.150 nan 0.000 0.446 112 W N 0.749 122.083 121.300 0.056 0.000 2.355 112 W HA -0.209 4.453 4.660 0.004 0.000 0.309 112 W C 2.283 178.779 176.519 -0.038 0.000 1.206 112 W CA 2.110 59.452 57.345 -0.005 0.000 1.284 112 W CB -0.160 29.309 29.460 0.016 0.000 1.145 112 W HN 0.290 nan 8.180 nan 0.000 0.502 113 R N 0.156 120.674 120.500 0.029 0.000 2.081 113 R HA -0.175 4.168 4.340 0.004 0.000 0.235 113 R C 1.930 178.074 176.300 -0.260 0.000 1.131 113 R CA 1.912 57.925 56.100 -0.145 0.000 0.960 113 R CB -0.883 29.446 30.300 0.048 0.000 0.856 113 R HN 0.177 nan 8.270 nan 0.000 0.436 114 N N 0.308 118.889 118.700 -0.200 0.000 2.171 114 N HA -0.099 4.644 4.740 0.004 0.000 0.184 114 N C 1.255 176.550 175.510 -0.359 0.000 1.021 114 N CA 1.236 54.146 53.050 -0.233 0.000 0.854 114 N CB 0.023 38.402 38.487 -0.179 0.000 0.994 114 N HN 0.291 nan 8.380 nan 0.000 0.426 115 R N -1.102 119.111 120.500 -0.478 0.000 2.476 115 R HA 0.375 4.718 4.340 0.004 0.000 0.276 115 R C 0.845 176.842 176.300 -0.506 0.000 0.941 115 R CA 0.102 55.820 56.100 -0.637 0.000 1.088 115 R CB -0.242 29.288 30.300 -1.283 0.000 1.216 115 R HN 0.199 nan 8.270 nan 0.000 0.533 116 c N 0.404 118.638 118.600 -0.608 0.000 2.544 116 c HA 0.165 4.738 4.570 0.004 0.000 0.475 116 c C 1.204 174.823 174.090 -0.784 0.000 1.360 116 c CA -0.214 55.731 56.329 -0.639 0.000 2.555 116 c CB 0.044 42.043 42.510 -0.851 0.000 3.012 116 c HN 0.465 nan 8.230 nan 0.000 0.552 117 Q N 2.132 121.155 119.800 -1.294 0.000 2.283 117 Q HA -0.008 4.334 4.340 0.004 0.000 0.301 117 Q C -0.040 175.699 176.000 -0.434 0.000 1.063 117 Q CA 1.002 56.172 55.803 -1.055 0.000 0.952 117 Q CB -0.155 27.951 28.738 -1.053 0.000 1.166 117 Q HN 0.689 nan 8.270 nan 0.000 0.381 118 N N 1.646 120.207 118.700 -0.232 0.000 2.714 118 N HA -0.238 4.504 4.740 0.004 0.000 0.250 118 N C -1.071 174.379 175.510 -0.101 0.000 1.117 118 N CA 0.737 53.718 53.050 -0.116 0.000 0.719 118 N CB -0.528 37.898 38.487 -0.101 0.000 1.081 118 N HN 0.582 nan 8.380 nan 0.000 0.557 119 R N 0.044 120.482 120.500 -0.103 0.000 2.919 119 R HA 0.323 4.666 4.340 0.004 0.000 0.260 119 R C -0.839 175.467 176.300 0.011 0.000 1.067 119 R CA -0.903 55.166 56.100 -0.052 0.000 1.003 119 R CB 0.846 31.108 30.300 -0.064 0.000 1.192 119 R HN -0.041 nan 8.270 nan 0.000 0.488 120 D N 1.720 122.138 120.400 0.031 0.000 2.374 120 D HA 0.067 4.710 4.640 0.004 0.000 0.240 120 D C 0.692 177.056 176.300 0.107 0.000 1.229 120 D CA -0.189 53.843 54.000 0.053 0.000 0.895 120 D CB 1.112 41.929 40.800 0.028 0.000 1.046 120 D HN 0.377 nan 8.370 nan 0.000 0.498 121 V N 1.945 121.958 119.914 0.165 0.000 3.542 121 V HA 0.221 4.343 4.120 0.004 0.000 0.296 121 V C 1.887 178.152 176.094 0.284 0.000 1.364 121 V CA -0.117 62.384 62.300 0.336 0.000 1.118 121 V CB -0.393 31.651 31.823 0.368 0.000 0.972 121 V HN 0.313 nan 8.190 nan 0.000 0.430 122 R N 1.865 122.447 120.500 0.137 0.000 2.105 122 R HA -0.222 4.120 4.340 0.004 0.000 0.239 122 R C 2.414 178.746 176.300 0.052 0.000 1.135 122 R CA 2.124 58.282 56.100 0.096 0.000 0.967 122 R CB -0.406 29.927 30.300 0.055 0.000 0.861 122 R HN 0.886 nan 8.270 nan 0.000 0.442 123 Q N -0.221 119.554 119.800 -0.043 0.000 2.248 123 Q HA -0.230 4.113 4.340 0.004 0.000 0.208 123 Q C 1.161 177.044 176.000 -0.195 0.000 0.984 123 Q CA 1.784 57.490 55.803 -0.162 0.000 0.875 123 Q CB -0.514 28.055 28.738 -0.283 0.000 0.910 123 Q HN 0.428 nan 8.270 nan 0.000 0.433 124 Y N 0.976 121.332 120.300 0.093 0.000 2.352 124 Y HA -0.063 4.489 4.550 0.003 0.000 0.292 124 Y C 2.218 178.164 175.900 0.077 0.000 1.136 124 Y CA 1.170 59.336 58.100 0.110 0.000 1.227 124 Y CB 0.297 38.848 38.460 0.150 0.000 0.991 124 Y HN 0.257 nan 8.280 nan 0.000 0.545 125 V N -3.626 116.392 119.914 0.174 0.000 3.477 125 V HA 0.247 4.370 4.120 0.004 0.000 0.297 125 V C 0.231 176.363 176.094 0.063 0.000 1.433 125 V CA -0.407 61.960 62.300 0.112 0.000 1.052 125 V CB -0.182 31.712 31.823 0.117 0.000 0.895 125 V HN -0.092 nan 8.190 nan 0.000 0.438 126 Q N 1.944 121.771 119.800 0.045 0.000 2.300 126 Q HA 0.503 4.846 4.340 0.004 0.000 0.280 126 Q C 1.370 177.381 176.000 0.017 0.000 1.033 126 Q CA 1.700 57.517 55.803 0.024 0.000 0.903 126 Q CB 0.532 29.275 28.738 0.008 0.000 1.195 126 Q HN 1.004 nan 8.270 nan 0.000 0.386 127 G N 1.833 110.643 108.800 0.016 0.000 2.179 127 G HA2 -0.318 3.645 3.960 0.004 0.000 0.260 127 G HA3 -0.318 3.645 3.960 0.004 0.000 0.260 127 G C 0.793 175.700 174.900 0.012 0.000 0.977 127 G CA 0.285 45.392 45.100 0.012 0.000 0.641 127 G HN 0.697 nan 8.290 nan 0.000 0.533 128 c N 0.407 119.017 118.600 0.017 0.000 2.594 128 c HA 0.537 5.110 4.570 0.004 0.000 0.265 128 c C 2.342 176.439 174.090 0.013 0.000 1.351 128 c CA 0.733 57.070 56.329 0.013 0.000 1.744 128 c CB -0.882 41.637 42.510 0.015 0.000 1.890 128 c HN 2.086 nan 8.230 nan 0.000 0.551 129 G N 1.174 109.984 108.800 0.016 0.000 2.160 129 G HA2 -0.164 3.798 3.960 0.004 0.000 0.244 129 G HA3 -0.164 3.798 3.960 0.004 0.000 0.244 129 G C 0.051 174.962 174.900 0.018 0.000 1.022 129 G CA 0.549 45.658 45.100 0.015 0.000 0.741 129 G HN 0.851 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556