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 1ouh_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAANAcHLS 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 0.000 176.580 176.600 -0.034 0.000 0.988 1 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 1 K CB 0.000 32.367 32.500 -0.223 0.000 1.064 2 V N 5.134 125.022 119.914 -0.043 0.000 2.311 2 V HA 0.398 4.520 4.120 0.005 0.000 0.275 2 V C -0.195 175.920 176.094 0.035 0.000 1.022 2 V CA -0.557 61.776 62.300 0.055 0.000 0.830 2 V CB 0.160 32.011 31.823 0.047 0.000 1.012 2 V HN 0.563 nan 8.190 nan 0.000 0.452 3 F N 2.513 122.468 119.950 0.008 0.000 2.450 3 F HA 0.261 4.790 4.527 0.004 0.000 0.339 3 F C 1.258 177.021 175.800 -0.062 0.000 1.146 3 F CA 0.069 58.035 58.000 -0.055 0.000 1.267 3 F CB 0.661 39.580 39.000 -0.135 0.000 1.178 3 F HN 0.454 nan 8.300 nan 0.000 0.585 4 E N 1.681 121.945 120.200 0.105 0.000 2.283 4 E HA 0.164 4.517 4.350 0.005 0.000 0.271 4 E C 0.913 177.458 176.600 -0.092 0.000 1.031 4 E CA -0.622 55.796 56.400 0.030 0.000 0.868 4 E CB 1.318 31.027 29.700 0.015 0.000 1.094 4 E HN 0.583 nan 8.360 nan 0.000 0.401 5 R N 1.339 121.757 120.500 -0.138 0.000 2.122 5 R HA -0.222 4.121 4.340 0.005 0.000 0.236 5 R C 1.892 178.079 176.300 -0.188 0.000 1.129 5 R CA 2.477 58.412 56.100 -0.276 0.000 0.925 5 R CB -0.501 29.772 30.300 -0.045 0.000 0.850 5 R HN 0.644 nan 8.270 nan 0.000 0.431 6 c N 0.593 119.149 118.600 -0.073 0.000 2.432 6 c HA -0.028 4.545 4.570 0.005 0.000 0.280 6 c C 2.535 176.605 174.090 -0.034 0.000 1.353 6 c CA 0.682 56.986 56.329 -0.042 0.000 1.766 6 c CB -0.898 41.604 42.510 -0.013 0.000 1.924 6 c HN 0.662 nan 8.230 nan 0.000 0.509 7 E N 0.758 120.952 120.200 -0.011 0.000 2.051 7 E HA -0.245 4.108 4.350 0.005 0.000 0.192 7 E C 2.069 178.702 176.600 0.054 0.000 0.991 7 E CA 1.207 57.640 56.400 0.056 0.000 0.799 7 E CB -0.205 29.563 29.700 0.113 0.000 0.748 7 E HN 0.505 nan 8.360 nan 0.000 0.449 8 L N 0.977 122.169 121.223 -0.052 0.000 2.046 8 L HA -0.097 4.246 4.340 0.005 0.000 0.208 8 L C 2.313 179.041 176.870 -0.238 0.000 1.077 8 L CA 2.190 56.828 54.840 -0.337 0.000 0.747 8 L CB -0.769 40.920 42.059 -0.617 0.000 0.896 8 L HN 0.191 nan 8.230 nan 0.000 0.432 9 A N -0.329 122.396 122.820 -0.158 0.000 1.883 9 A HA -0.248 4.075 4.320 0.005 0.000 0.217 9 A C 2.432 179.984 177.584 -0.053 0.000 1.186 9 A CA 2.011 54.002 52.037 -0.078 0.000 0.624 9 A CB -0.576 18.405 19.000 -0.032 0.000 0.822 9 A HN 0.522 nan 8.150 nan 0.000 0.444 10 R N -1.182 119.294 120.500 -0.040 0.000 2.092 10 R HA -0.070 4.273 4.340 0.005 0.000 0.231 10 R C 2.270 178.551 176.300 -0.032 0.000 1.119 10 R CA 1.699 57.786 56.100 -0.022 0.000 0.970 10 R CB -0.707 29.590 30.300 -0.005 0.000 0.864 10 R HN 0.538 nan 8.270 nan 0.000 0.440 11 T N 1.751 116.278 114.554 -0.045 0.000 2.746 11 T HA -0.074 4.279 4.350 0.005 0.000 0.267 11 T C 1.904 176.545 174.700 -0.099 0.000 1.039 11 T CA 0.987 63.055 62.100 -0.053 0.000 1.142 11 T CB -0.117 68.725 68.868 -0.045 0.000 0.866 11 T HN 0.124 nan 8.240 nan 0.000 0.444 12 L N 0.585 121.725 121.223 -0.139 0.000 2.046 12 L HA -0.089 4.254 4.340 0.005 0.000 0.208 12 L C 2.709 179.507 176.870 -0.120 0.000 1.077 12 L CA 1.365 56.111 54.840 -0.158 0.000 0.747 12 L CB -0.469 41.496 42.059 -0.156 0.000 0.896 12 L HN 0.222 nan 8.230 nan 0.000 0.432 13 K N 0.421 120.781 120.400 -0.066 0.000 2.057 13 K HA -0.232 4.090 4.320 0.005 0.000 0.207 13 K C 2.316 178.894 176.600 -0.038 0.000 1.049 13 K CA 1.395 57.662 56.287 -0.034 0.000 0.931 13 K CB -0.021 32.474 32.500 -0.008 0.000 0.714 13 K HN 0.069 nan 8.250 nan 0.000 0.440 14 R N 0.333 120.809 120.500 -0.040 0.000 2.148 14 R HA -0.016 4.327 4.340 0.005 0.000 0.227 14 R C 1.714 177.985 176.300 -0.049 0.000 1.103 14 R CA 0.931 57.011 56.100 -0.033 0.000 0.983 14 R CB -0.012 30.273 30.300 -0.024 0.000 0.874 14 R HN 0.222 nan 8.270 nan 0.000 0.451 15 L N -0.335 120.840 121.223 -0.081 0.000 2.599 15 L HA 0.198 4.540 4.340 0.005 0.000 0.230 15 L C 0.876 177.667 176.870 -0.133 0.000 1.141 15 L CA 0.425 55.199 54.840 -0.110 0.000 0.877 15 L CB 0.330 42.302 42.059 -0.145 0.000 1.009 15 L HN 0.479 nan 8.230 nan 0.000 0.447 16 G N -0.295 108.450 108.800 -0.092 0.000 2.182 16 G HA2 -0.277 3.685 3.960 0.005 0.000 0.248 16 G HA3 -0.277 3.685 3.960 0.005 0.000 0.248 16 G C 0.751 175.606 174.900 -0.075 0.000 1.042 16 G CA 0.198 45.265 45.100 -0.055 0.000 0.775 16 G HN 0.144 nan 8.290 nan 0.000 0.501 17 M N -0.067 119.441 119.600 -0.154 0.000 2.476 17 M HA 0.130 4.613 4.480 0.005 0.000 0.262 17 M C 0.906 177.265 176.300 0.097 0.000 1.111 17 M CA 0.228 55.387 55.300 -0.236 0.000 1.127 17 M CB -0.487 31.732 32.600 -0.636 0.000 1.376 17 M HN 0.264 nan 8.290 nan 0.000 0.465 18 D N 1.243 121.704 120.400 0.102 0.000 2.349 18 D HA 0.283 4.926 4.640 0.005 0.000 0.266 18 D C 1.188 177.595 176.300 0.180 0.000 1.293 18 D CA 1.308 55.407 54.000 0.166 0.000 0.926 18 D CB 0.124 40.984 40.800 0.100 0.000 1.090 18 D HN 0.577 nan 8.370 nan 0.000 0.502 19 G N 3.627 112.558 108.800 0.219 0.000 2.159 19 G HA2 -0.337 3.626 3.960 0.005 0.000 0.256 19 G HA3 -0.337 3.626 3.960 0.005 0.000 0.256 19 G C 0.285 175.284 174.900 0.165 0.000 0.977 19 G CA 0.149 45.338 45.100 0.149 0.000 0.652 19 G HN 0.598 nan 8.290 nan 0.000 0.531 20 Y N 2.474 122.881 120.300 0.178 0.000 2.650 20 Y HA 0.332 4.885 4.550 0.005 0.000 0.331 20 Y C 1.534 177.511 175.900 0.129 0.000 1.165 20 Y CA 0.503 58.695 58.100 0.153 0.000 1.473 20 Y CB 0.328 38.893 38.460 0.175 0.000 1.224 20 Y HN 0.352 nan 8.280 nan 0.000 0.533 21 R N 3.984 124.216 120.500 -0.447 0.000 3.516 21 R HA -0.215 4.128 4.340 0.005 0.000 0.271 21 R C 1.000 177.218 176.300 -0.137 0.000 1.098 21 R CA 0.980 56.897 56.100 -0.306 0.000 0.732 21 R CB -2.261 27.872 30.300 -0.277 0.000 1.152 21 R HN 1.427 nan 8.270 nan 0.000 0.455 22 G N -0.549 108.199 108.800 -0.087 0.000 2.159 22 G HA2 -0.323 3.640 3.960 0.005 0.000 0.256 22 G HA3 -0.323 3.640 3.960 0.005 0.000 0.256 22 G C 0.234 175.096 174.900 -0.063 0.000 0.977 22 G CA 0.320 45.385 45.100 -0.060 0.000 0.652 22 G HN 0.418 nan 8.290 nan 0.000 0.531 23 I N 2.524 123.065 120.570 -0.048 0.000 2.312 23 I HA 0.402 4.575 4.170 0.005 0.000 0.290 23 I C 1.147 177.260 176.117 -0.006 0.000 1.008 23 I CA -0.286 60.914 61.300 -0.167 0.000 1.226 23 I CB 1.483 39.178 38.000 -0.508 0.000 1.371 23 I HN 0.310 nan 8.210 nan 0.000 0.468 24 S N 5.533 121.228 115.700 -0.008 0.000 2.579 24 S HA 0.091 4.564 4.470 0.005 0.000 0.275 24 S C 1.009 175.721 174.600 0.187 0.000 1.345 24 S CA -0.655 57.603 58.200 0.097 0.000 1.031 24 S CB 1.207 64.456 63.200 0.081 0.000 0.892 24 S HN 0.617 nan 8.310 nan 0.000 0.529 25 L N 2.599 123.968 121.223 0.242 0.000 2.043 25 L HA -0.033 4.310 4.340 0.005 0.000 0.212 25 L C 2.661 179.678 176.870 0.246 0.000 1.075 25 L CA 2.495 57.509 54.840 0.291 0.000 0.752 25 L CB -1.573 40.589 42.059 0.171 0.000 0.891 25 L HN 0.972 nan 8.230 nan 0.000 0.432 26 A N -0.842 122.090 122.820 0.187 0.000 2.024 26 A HA -0.227 4.095 4.320 0.005 0.000 0.220 26 A C 2.125 179.809 177.584 0.166 0.000 1.164 26 A CA 1.890 54.048 52.037 0.202 0.000 0.643 26 A CB -0.736 18.390 19.000 0.209 0.000 0.806 26 A HN 0.650 nan 8.150 nan 0.000 0.451 27 N N -1.239 117.535 118.700 0.122 0.000 2.216 27 N HA -0.141 4.602 4.740 0.005 0.000 0.183 27 N C 1.602 177.119 175.510 0.012 0.000 1.017 27 N CA 1.261 54.364 53.050 0.089 0.000 0.861 27 N CB -0.330 38.156 38.487 -0.002 0.000 0.986 27 N HN 0.778 nan 8.380 nan 0.000 0.428 28 W N 1.173 122.470 121.300 -0.004 0.000 2.388 28 W HA 0.016 4.678 4.660 0.004 0.000 0.294 28 W C 2.391 178.918 176.519 0.013 0.000 1.212 28 W CA 0.148 57.459 57.345 -0.057 0.000 1.271 28 W CB -0.110 29.306 29.460 -0.072 0.000 1.126 28 W HN -0.001 nan 8.180 nan 0.000 0.535 29 M N -0.771 118.970 119.600 0.235 0.000 2.086 29 M HA -0.196 4.287 4.480 0.005 0.000 0.261 29 M C 2.228 178.476 176.300 -0.087 0.000 1.067 29 M CA 1.247 56.627 55.300 0.133 0.000 1.116 29 M CB -1.946 30.746 32.600 0.153 0.000 1.348 29 M HN 0.196 nan 8.290 nan 0.000 0.407 30 c N 0.611 118.976 118.600 -0.392 0.000 2.429 30 c HA -0.162 4.411 4.570 0.005 0.000 0.277 30 c C 2.818 176.842 174.090 -0.110 0.000 1.262 30 c CA 0.884 56.779 56.329 -0.725 0.000 1.733 30 c CB -1.265 40.947 42.510 -0.497 0.000 2.010 30 c HN 0.524 nan 8.230 nan 0.000 0.483 31 L N 2.082 123.332 121.223 0.045 0.000 1.994 31 L HA 0.048 4.391 4.340 0.005 0.000 0.208 31 L C 2.679 179.579 176.870 0.050 0.000 1.071 31 L CA 2.728 57.612 54.840 0.072 0.000 0.745 31 L CB -1.063 40.951 42.059 -0.075 0.000 0.892 31 L HN 0.344 nan 8.230 nan 0.000 0.431 32 A N -0.456 122.433 122.820 0.115 0.000 1.933 32 A HA -0.270 4.052 4.320 0.005 0.000 0.218 32 A C 2.330 179.822 177.584 -0.153 0.000 1.175 32 A CA 2.034 54.097 52.037 0.043 0.000 0.628 32 A CB -0.666 18.398 19.000 0.108 0.000 0.814 32 A HN 0.526 nan 8.150 nan 0.000 0.444 33 K N -0.856 119.367 120.400 -0.295 0.000 2.002 33 K HA -0.183 4.140 4.320 0.005 0.000 0.209 33 K C 1.580 177.756 176.600 -0.706 0.000 1.048 33 K CA 2.006 57.789 56.287 -0.841 0.000 0.930 33 K CB -0.613 31.449 32.500 -0.730 0.000 0.714 33 K HN 0.615 nan 8.250 nan 0.000 0.438 34 W N 1.068 122.265 121.300 -0.171 0.000 2.584 34 W HA 0.061 4.722 4.660 0.002 0.000 0.264 34 W C 2.048 178.530 176.519 -0.063 0.000 1.264 34 W CA 0.204 57.492 57.345 -0.095 0.000 1.306 34 W CB 0.256 29.680 29.460 -0.060 0.000 1.110 34 W HN 0.124 nan 8.180 nan 0.000 0.606 35 E N -0.335 119.917 120.200 0.087 0.000 2.051 35 E HA -0.101 4.251 4.350 0.005 0.000 0.189 35 E C 1.977 178.593 176.600 0.028 0.000 0.979 35 E CA 1.820 58.270 56.400 0.085 0.000 0.803 35 E CB -0.445 29.295 29.700 0.067 0.000 0.761 35 E HN 0.310 nan 8.360 nan 0.000 0.451 36 S N -2.313 113.350 115.700 -0.061 0.000 2.728 36 S HA 0.322 4.795 4.470 0.005 0.000 0.257 36 S C 1.269 175.786 174.600 -0.138 0.000 1.060 36 S CA 0.464 58.624 58.200 -0.066 0.000 1.126 36 S CB 1.079 64.252 63.200 -0.045 0.000 1.099 36 S HN 0.248 nan 8.310 nan 0.000 0.617 37 G N 1.487 110.104 108.800 -0.305 0.000 2.198 37 G HA2 -0.313 3.650 3.960 0.005 0.000 0.257 37 G HA3 -0.313 3.650 3.960 0.005 0.000 0.257 37 G C 0.241 174.948 174.900 -0.322 0.000 1.042 37 G CA -0.008 44.822 45.100 -0.449 0.000 0.791 37 G HN 1.005 nan 8.290 nan 0.000 0.502 38 Y N -3.086 117.159 120.300 -0.091 0.000 3.929 38 Y HA -0.253 4.300 4.550 0.006 0.000 0.225 38 Y C 0.958 176.876 175.900 0.029 0.000 1.200 38 Y CA 0.480 58.545 58.100 -0.058 0.000 1.791 38 Y CB -1.742 36.718 38.460 -0.000 0.000 1.561 38 Y HN 0.587 nan 8.280 nan 0.000 0.657 39 N N 1.164 119.921 118.700 0.095 0.000 2.444 39 N HA 0.202 4.944 4.740 0.005 0.000 0.262 39 N C 0.849 176.396 175.510 0.063 0.000 0.974 39 N CA 0.219 53.319 53.050 0.084 0.000 0.933 39 N CB 1.339 39.848 38.487 0.036 0.000 1.137 39 N HN 0.216 nan 8.380 nan 0.000 0.498 40 T N 1.127 115.738 114.554 0.095 0.000 3.035 40 T HA -0.111 4.242 4.350 0.005 0.000 0.268 40 T C 1.252 175.994 174.700 0.069 0.000 1.109 40 T CA 0.860 63.005 62.100 0.074 0.000 1.119 40 T CB -0.091 68.843 68.868 0.112 0.000 0.900 40 T HN 0.676 nan 8.240 nan 0.000 0.503 41 R N 1.268 121.805 120.500 0.062 0.000 2.359 41 R HA 0.647 4.990 4.340 0.005 0.000 0.231 41 R C 0.789 177.132 176.300 0.071 0.000 0.913 41 R CA 0.013 56.155 56.100 0.069 0.000 1.075 41 R CB -0.274 30.057 30.300 0.052 0.000 1.087 41 R HN 0.289 nan 8.270 nan 0.000 0.515 42 A N 1.526 124.382 122.820 0.060 0.000 2.520 42 A HA 0.330 4.653 4.320 0.005 0.000 0.245 42 A C 0.151 177.766 177.584 0.053 0.000 1.072 42 A CA 0.403 52.469 52.037 0.048 0.000 0.761 42 A CB 0.053 19.073 19.000 0.034 0.000 1.004 42 A HN 0.521 nan 8.150 nan 0.000 0.499 43 T N 0.104 114.670 114.554 0.021 0.000 2.900 43 T HA 0.649 5.002 4.350 0.005 0.000 0.295 43 T C -0.853 173.825 174.700 -0.037 0.000 1.044 43 T CA -0.871 61.199 62.100 -0.051 0.000 0.995 43 T CB 1.513 70.341 68.868 -0.068 0.000 1.072 43 T HN 0.549 nan 8.240 nan 0.000 0.473 44 N N 0.819 119.476 118.700 -0.072 0.000 2.533 44 N HA 0.360 5.103 4.740 0.005 0.000 0.289 44 N C -1.923 173.590 175.510 0.004 0.000 1.103 44 N CA -0.636 52.410 53.050 -0.005 0.000 0.877 44 N CB 1.395 39.891 38.487 0.015 0.000 1.419 44 N HN 0.777 nan 8.380 nan 0.000 0.517 45 Y N 2.889 123.148 120.300 -0.068 0.000 2.335 45 Y HA 0.368 4.920 4.550 0.003 0.000 0.331 45 Y C -0.429 175.458 175.900 -0.021 0.000 1.094 45 Y CA -0.365 57.703 58.100 -0.054 0.000 1.253 45 Y CB 0.621 39.059 38.460 -0.037 0.000 1.203 45 Y HN 0.450 nan 8.280 nan 0.000 0.508 46 N N 5.980 124.246 118.700 -0.723 0.000 2.589 46 N HA 0.200 4.943 4.740 0.005 0.000 0.232 46 N C 0.421 175.437 175.510 -0.824 0.000 1.015 46 N CA 0.262 52.990 53.050 -0.536 0.000 0.931 46 N CB 1.696 40.015 38.487 -0.280 0.000 1.150 46 N HN 0.893 nan 8.380 nan 0.000 0.512 47 A N 2.183 124.650 122.820 -0.587 0.000 1.978 47 A HA -0.101 4.222 4.320 0.005 0.000 0.220 47 A C 2.107 179.592 177.584 -0.166 0.000 1.170 47 A CA 1.955 53.817 52.037 -0.292 0.000 0.636 47 A CB -0.729 18.275 19.000 0.006 0.000 0.810 47 A HN 0.608 nan 8.150 nan 0.000 0.448 48 G N 0.434 109.146 108.800 -0.146 0.000 2.476 48 G HA2 -0.273 3.689 3.960 0.005 0.000 0.218 48 G HA3 -0.273 3.689 3.960 0.005 0.000 0.218 48 G C 1.066 175.919 174.900 -0.077 0.000 1.164 48 G CA 1.526 46.577 45.100 -0.082 0.000 0.768 48 G HN 0.725 nan 8.290 nan 0.000 0.560 49 D N -1.855 118.475 120.400 -0.117 0.000 2.527 49 D HA 0.064 4.707 4.640 0.005 0.000 0.224 49 D C 0.920 177.167 176.300 -0.089 0.000 1.217 49 D CA -0.438 53.511 54.000 -0.084 0.000 0.819 49 D CB -0.193 40.566 40.800 -0.067 0.000 1.061 49 D HN 0.295 nan 8.370 nan 0.000 0.515 50 R N 0.066 120.482 120.500 -0.139 0.000 3.776 50 R HA -0.138 4.205 4.340 0.005 0.000 0.312 50 R C -0.115 176.188 176.300 0.005 0.000 1.181 50 R CA 1.001 57.084 56.100 -0.029 0.000 0.836 50 R CB -2.796 27.554 30.300 0.083 0.000 1.324 50 R HN 0.504 nan 8.270 nan 0.000 0.501 51 S N -1.039 114.589 115.700 -0.121 0.000 2.718 51 S HA 0.759 5.232 4.470 0.005 0.000 0.300 51 S C 0.064 174.640 174.600 -0.040 0.000 1.117 51 S CA -0.565 57.614 58.200 -0.034 0.000 1.002 51 S CB 2.849 66.011 63.200 -0.063 0.000 1.092 51 S HN 0.102 nan 8.310 nan 0.000 0.542 52 T N 1.483 116.059 114.554 0.037 0.000 2.893 52 T HA 0.484 4.837 4.350 0.005 0.000 0.293 52 T C -1.760 172.841 174.700 -0.166 0.000 1.027 52 T CA -0.743 61.297 62.100 -0.100 0.000 0.988 52 T CB 1.414 70.141 68.868 -0.236 0.000 1.043 52 T HN 0.628 nan 8.240 nan 0.000 0.461 53 D N 1.806 122.096 120.400 -0.184 0.000 2.232 53 D HA 0.359 5.001 4.640 0.005 0.000 0.242 53 D C -0.894 175.311 176.300 -0.158 0.000 1.093 53 D CA -0.007 53.984 54.000 -0.014 0.000 0.845 53 D CB 1.077 41.928 40.800 0.084 0.000 1.124 53 D HN 0.432 nan 8.370 nan 0.000 0.467 54 Y N 0.495 120.904 120.300 0.181 0.000 2.364 54 Y HA 0.493 5.046 4.550 0.006 0.000 0.340 54 Y C 1.208 177.194 175.900 0.143 0.000 0.975 54 Y CA -0.323 57.866 58.100 0.149 0.000 1.089 54 Y CB 2.053 40.597 38.460 0.140 0.000 1.192 54 Y HN 0.648 nan 8.280 nan 0.000 0.454 55 G N 2.030 110.978 108.800 0.248 0.000 2.693 55 G HA2 -0.308 3.655 3.960 0.005 0.000 0.226 55 G HA3 -0.308 3.655 3.960 0.005 0.000 0.226 55 G C 0.644 175.570 174.900 0.043 0.000 1.354 55 G CA -0.026 45.158 45.100 0.140 0.000 0.873 55 G HN 0.834 nan 8.290 nan 0.000 0.562 56 I N -0.521 119.992 120.570 -0.095 0.000 2.335 56 I HA 0.004 4.177 4.170 0.005 0.000 0.251 56 I C 2.117 178.006 176.117 -0.380 0.000 1.129 56 I CA 1.916 63.037 61.300 -0.298 0.000 1.402 56 I CB -0.148 37.541 38.000 -0.517 0.000 1.069 56 I HN 0.409 nan 8.210 nan 0.000 0.424 57 F N 0.092 120.069 119.950 0.046 0.000 2.695 57 F HA 0.182 4.712 4.527 0.005 0.000 0.303 57 F C 0.581 176.492 175.800 0.186 0.000 1.091 57 F CA -0.439 57.564 58.000 0.004 0.000 1.300 57 F CB 0.249 39.255 39.000 0.010 0.000 1.071 57 F HN -0.044 nan 8.300 nan 0.000 0.578 58 Q N 1.425 121.419 119.800 0.324 0.000 2.454 58 Q HA -0.197 4.145 4.340 0.005 0.000 0.341 58 Q C -0.385 175.915 176.000 0.499 0.000 1.437 58 Q CA 0.653 56.663 55.803 0.344 0.000 0.935 58 Q CB -1.774 27.133 28.738 0.282 0.000 1.164 58 Q HN 0.513 nan 8.270 nan 0.000 0.373 59 I N 1.210 122.075 120.570 0.492 0.000 2.416 59 I HA 0.088 4.260 4.170 0.005 0.000 0.288 59 I C 1.249 177.653 176.117 0.478 0.000 1.051 59 I CA -0.115 61.470 61.300 0.476 0.000 1.375 59 I CB 0.654 38.892 38.000 0.397 0.000 1.407 59 I HN 0.167 nan 8.210 nan 0.000 0.516 60 N N 4.050 123.049 118.700 0.499 0.000 2.497 60 N HA -0.009 4.734 4.740 0.005 0.000 0.271 60 N C 1.074 176.806 175.510 0.370 0.000 1.142 60 N CA -0.026 53.271 53.050 0.412 0.000 0.965 60 N CB 1.267 39.966 38.487 0.353 0.000 1.077 60 N HN 0.711 nan 8.380 nan 0.000 0.462 61 S N 3.486 119.364 115.700 0.296 0.000 2.474 61 S HA -0.132 4.341 4.470 0.005 0.000 0.235 61 S C 1.718 176.302 174.600 -0.028 0.000 0.997 61 S CA 0.502 58.825 58.200 0.206 0.000 0.949 61 S CB -0.034 63.355 63.200 0.314 0.000 0.766 61 S HN 0.710 nan 8.310 nan 0.000 0.517 62 R N -0.033 120.346 120.500 -0.201 0.000 2.115 62 R HA -0.034 4.309 4.340 0.005 0.000 0.230 62 R C 1.047 176.854 176.300 -0.822 0.000 1.111 62 R CA 1.568 57.322 56.100 -0.578 0.000 0.976 62 R CB -0.115 29.646 30.300 -0.899 0.000 0.870 62 R HN 0.653 nan 8.270 nan 0.000 0.445 63 Y N -3.767 116.319 120.300 -0.357 0.000 2.572 63 Y HA 0.170 4.722 4.550 0.004 0.000 0.274 63 Y C 1.223 176.635 175.900 -0.814 0.000 1.135 63 Y CA -0.610 57.045 58.100 -0.742 0.000 1.230 63 Y CB -0.051 37.644 38.460 -1.274 0.000 1.293 63 Y HN -0.007 nan 8.280 nan 0.000 0.501 64 W N 0.349 121.729 121.300 0.133 0.000 2.640 64 W HA 0.272 4.934 4.660 0.004 0.000 0.271 64 W C 0.551 177.087 176.519 0.028 0.000 1.218 64 W CA 0.062 57.447 57.345 0.066 0.000 1.382 64 W CB 0.112 29.620 29.460 0.081 0.000 1.067 64 W HN 0.012 nan 8.180 nan 0.000 0.590 65 c N -0.332 118.391 118.600 0.205 0.000 2.994 65 c HA 0.651 5.224 4.570 0.005 0.000 0.304 65 c C -0.549 173.562 174.090 0.034 0.000 1.273 65 c CA -1.389 55.000 56.329 0.100 0.000 1.537 65 c CB 0.951 43.499 42.510 0.064 0.000 2.001 65 c HN 0.170 nan 8.230 nan 0.000 0.471 66 N N 1.091 119.794 118.700 0.004 0.000 2.426 66 N HA 0.458 5.201 4.740 0.005 0.000 0.275 66 N C 0.083 175.573 175.510 -0.033 0.000 1.019 66 N CA -0.038 53.009 53.050 -0.004 0.000 0.941 66 N CB 1.010 39.502 38.487 0.009 0.000 1.123 66 N HN 0.871 nan 8.380 nan 0.000 0.486 67 D N 1.980 122.381 120.400 0.001 0.000 2.500 67 D HA 0.203 4.846 4.640 0.005 0.000 0.217 67 D C 1.185 177.509 176.300 0.039 0.000 1.159 67 D CA 0.290 54.299 54.000 0.015 0.000 0.828 67 D CB -0.304 40.555 40.800 0.098 0.000 1.039 67 D HN 0.668 nan 8.370 nan 0.000 0.512 68 G N 2.188 111.004 108.800 0.028 0.000 2.435 68 G HA2 -0.468 3.494 3.960 0.005 0.000 0.245 68 G HA3 -0.468 3.494 3.960 0.005 0.000 0.245 68 G C 1.119 176.037 174.900 0.030 0.000 1.073 68 G CA 0.890 46.004 45.100 0.024 0.000 0.638 68 G HN 0.614 nan 8.290 nan 0.000 0.521 69 K N 0.223 120.654 120.400 0.051 0.000 2.374 69 K HA 0.326 4.649 4.320 0.005 0.000 0.196 69 K C 0.224 176.860 176.600 0.061 0.000 1.023 69 K CA 0.741 57.060 56.287 0.054 0.000 1.103 69 K CB 0.257 32.794 32.500 0.062 0.000 0.848 69 K HN 0.261 nan 8.250 nan 0.000 0.528 70 T N 4.181 118.768 114.554 0.055 0.000 2.749 70 T HA 0.253 4.605 4.350 0.005 0.000 0.295 70 T C -2.524 172.172 174.700 -0.008 0.000 0.936 70 T CA -1.428 60.691 62.100 0.032 0.000 1.060 70 T CB 1.255 70.135 68.868 0.020 0.000 0.904 70 T HN 0.049 nan 8.240 nan 0.000 0.500 71 P HA 0.234 nan 4.420 nan 0.000 0.268 71 P C 0.873 178.141 177.300 -0.054 0.000 1.204 71 P CA 0.167 63.252 63.100 -0.025 0.000 0.768 71 P CB 0.283 31.973 31.700 -0.016 0.000 0.842 72 G N 2.103 110.875 108.800 -0.047 0.000 2.424 72 G HA2 -0.047 3.916 3.960 0.005 0.000 0.294 72 G HA3 -0.047 3.916 3.960 0.005 0.000 0.294 72 G C 0.373 175.213 174.900 -0.100 0.000 0.939 72 G CA 0.244 45.309 45.100 -0.059 0.000 1.143 72 G HN 0.799 nan 8.290 nan 0.000 0.507 73 A N -0.590 122.166 122.820 -0.106 0.000 2.269 73 A HA 1.060 5.383 4.320 0.005 0.000 0.327 73 A C 0.513 178.023 177.584 -0.125 0.000 1.112 73 A CA 0.376 52.314 52.037 -0.165 0.000 0.865 73 A CB 1.606 20.515 19.000 -0.152 0.000 1.227 73 A HN 2.062 nan 8.150 nan 0.000 0.498 74 A N -0.108 122.615 122.820 -0.162 0.000 2.347 74 A HA 0.746 5.069 4.320 0.005 0.000 0.301 74 A C -0.411 177.116 177.584 -0.095 0.000 1.163 74 A CA -0.545 51.427 52.037 -0.108 0.000 0.860 74 A CB 0.999 19.927 19.000 -0.120 0.000 1.367 74 A HN 0.927 nan 8.150 nan 0.000 0.461 75 N N -1.016 117.657 118.700 -0.045 0.000 2.711 75 N HA 0.371 5.113 4.740 0.005 0.000 0.263 75 N C 0.385 175.867 175.510 -0.048 0.000 1.667 75 N CA 0.305 53.353 53.050 -0.003 0.000 0.785 75 N CB 0.766 39.284 38.487 0.051 0.000 1.231 75 N HN 0.649 nan 8.380 nan 0.000 0.503 76 A N 0.075 122.839 122.820 -0.094 0.000 1.972 76 A HA -0.103 4.219 4.320 0.005 0.000 0.219 76 A C 1.860 179.255 177.584 -0.314 0.000 1.169 76 A CA 1.290 53.233 52.037 -0.157 0.000 0.635 76 A CB -0.539 18.453 19.000 -0.013 0.000 0.810 76 A HN 0.643 nan 8.150 nan 0.000 0.446 77 c N -1.548 117.022 118.600 -0.051 0.000 2.576 77 c HA 0.198 4.771 4.570 0.005 0.000 0.267 77 c C 0.631 174.678 174.090 -0.072 0.000 1.364 77 c CA 0.178 56.480 56.329 -0.045 0.000 1.723 77 c CB -2.142 40.435 42.510 0.111 0.000 1.778 77 c HN 0.802 nan 8.230 nan 0.000 0.572 78 H N -0.906 118.220 119.070 0.094 0.000 2.677 78 H HA -0.148 4.410 4.556 0.005 0.000 0.321 78 H C -0.454 174.901 175.328 0.045 0.000 1.171 78 H CA 0.153 56.235 56.048 0.056 0.000 1.139 78 H CB -1.684 28.107 29.762 0.047 0.000 1.515 78 H HN 0.469 nan 8.280 nan 0.000 0.423 79 L N -0.220 121.073 121.223 0.116 0.000 2.424 79 L HA 0.440 4.783 4.340 0.005 0.000 0.258 79 L C 0.281 177.169 176.870 0.029 0.000 0.995 79 L CA -0.910 53.971 54.840 0.068 0.000 0.821 79 L CB 2.196 44.289 42.059 0.057 0.000 1.383 79 L HN 0.203 nan 8.230 nan 0.000 0.410 80 S N -0.379 115.322 115.700 0.001 0.000 2.580 80 S HA 0.090 4.562 4.470 0.005 0.000 0.274 80 S C 1.058 175.596 174.600 -0.104 0.000 1.329 80 S CA -0.642 57.533 58.200 -0.042 0.000 1.036 80 S CB 0.989 64.168 63.200 -0.035 0.000 0.919 80 S HN 0.718 nan 8.310 nan 0.000 0.515 81 c N 3.305 121.770 118.600 -0.226 0.000 2.419 81 c HA -0.007 4.566 4.570 0.005 0.000 0.283 81 c C 3.013 176.865 174.090 -0.396 0.000 1.373 81 c CA 0.928 56.965 56.329 -0.487 0.000 1.781 81 c CB -1.834 39.974 42.510 -1.170 0.000 1.886 81 c HN 0.993 nan 8.230 nan 0.000 0.520 82 S N 1.021 116.589 115.700 -0.220 0.000 2.400 82 S HA -0.153 4.319 4.470 0.005 0.000 0.232 82 S C 2.041 176.616 174.600 -0.042 0.000 1.025 82 S CA 1.487 59.630 58.200 -0.095 0.000 0.993 82 S CB -0.242 62.930 63.200 -0.046 0.000 0.808 82 S HN 0.656 nan 8.310 nan 0.000 0.478 83 A N 0.918 123.715 122.820 -0.039 0.000 2.019 83 A HA 0.094 4.416 4.320 0.005 0.000 0.219 83 A C 1.824 179.421 177.584 0.021 0.000 1.164 83 A CA 1.072 53.108 52.037 -0.002 0.000 0.644 83 A CB -0.535 18.469 19.000 0.006 0.000 0.805 83 A HN 0.605 nan 8.150 nan 0.000 0.449 84 L N -0.877 120.358 121.223 0.020 0.000 2.627 84 L HA 0.187 4.529 4.340 0.005 0.000 0.232 84 L C 0.903 177.834 176.870 0.102 0.000 1.150 84 L CA 0.025 54.911 54.840 0.077 0.000 0.917 84 L CB -0.072 42.063 42.059 0.126 0.000 1.104 84 L HN 0.311 nan 8.230 nan 0.000 0.445 85 L N -1.116 120.154 121.223 0.079 0.000 2.906 85 L HA 0.219 4.562 4.340 0.005 0.000 0.255 85 L C 0.637 177.545 176.870 0.062 0.000 1.166 85 L CA -0.134 54.763 54.840 0.094 0.000 0.977 85 L CB 0.295 42.422 42.059 0.112 0.000 1.313 85 L HN 0.283 nan 8.230 nan 0.000 0.549 86 Q N 0.132 119.962 119.800 0.050 0.000 2.382 86 Q HA 0.027 4.370 4.340 0.005 0.000 0.229 86 Q C 0.136 176.164 176.000 0.047 0.000 1.006 86 Q CA -0.376 55.450 55.803 0.039 0.000 0.916 86 Q CB 1.228 29.986 28.738 0.032 0.000 1.235 86 Q HN 0.015 nan 8.270 nan 0.000 0.512 87 D N 0.126 120.543 120.400 0.029 0.000 2.194 87 D HA -0.088 4.554 4.640 0.005 0.000 0.204 87 D C 0.180 176.520 176.300 0.066 0.000 0.964 87 D CA 0.827 54.838 54.000 0.019 0.000 0.846 87 D CB 0.047 40.823 40.800 -0.041 0.000 0.962 87 D HN 0.334 nan 8.370 nan 0.000 0.490 88 N N 1.367 120.099 118.700 0.052 0.000 2.420 88 N HA 0.004 4.747 4.740 0.005 0.000 0.262 88 N C 0.842 176.397 175.510 0.074 0.000 1.144 88 N CA -0.089 53.002 53.050 0.067 0.000 0.952 88 N CB 0.652 39.159 38.487 0.034 0.000 1.081 88 N HN 0.145 nan 8.380 nan 0.000 0.480 89 I N 1.369 121.995 120.570 0.094 0.000 3.749 89 I HA 0.199 4.372 4.170 0.005 0.000 0.314 89 I C 1.477 177.599 176.117 0.008 0.000 1.267 89 I CA -0.246 61.076 61.300 0.035 0.000 1.169 89 I CB -0.006 37.970 38.000 -0.040 0.000 1.009 89 I HN 0.334 nan 8.210 nan 0.000 0.444 90 A N 1.906 124.731 122.820 0.007 0.000 1.883 90 A HA -0.218 4.105 4.320 0.005 0.000 0.217 90 A C 1.938 179.514 177.584 -0.013 0.000 1.186 90 A CA 2.262 54.291 52.037 -0.014 0.000 0.624 90 A CB -0.582 18.413 19.000 -0.009 0.000 0.822 90 A HN 0.504 nan 8.150 nan 0.000 0.444 91 D N -0.143 120.263 120.400 0.009 0.000 2.117 91 D HA -0.009 4.634 4.640 0.005 0.000 0.198 91 D C 2.262 178.583 176.300 0.034 0.000 0.982 91 D CA 1.438 55.448 54.000 0.018 0.000 0.828 91 D CB -0.476 40.340 40.800 0.027 0.000 0.967 91 D HN 0.424 nan 8.370 nan 0.000 0.464 92 A N 0.724 123.581 122.820 0.062 0.000 1.933 92 A HA -0.137 4.186 4.320 0.005 0.000 0.218 92 A C 2.533 180.207 177.584 0.150 0.000 1.175 92 A CA 1.128 53.248 52.037 0.138 0.000 0.628 92 A CB -0.726 18.354 19.000 0.134 0.000 0.814 92 A HN 0.143 nan 8.150 nan 0.000 0.444 93 V N -0.306 119.645 119.914 0.060 0.000 2.358 93 V HA -0.217 3.905 4.120 0.005 0.000 0.246 93 V C 3.049 179.009 176.094 -0.224 0.000 1.047 93 V CA 1.849 64.086 62.300 -0.106 0.000 1.035 93 V CB -1.050 30.678 31.823 -0.159 0.000 0.658 93 V HN 0.618 nan 8.190 nan 0.000 0.452 94 A N -1.322 121.416 122.820 -0.137 0.000 1.933 94 A HA -0.291 4.031 4.320 0.005 0.000 0.218 94 A C 2.398 179.914 177.584 -0.113 0.000 1.175 94 A CA 2.121 54.077 52.037 -0.135 0.000 0.628 94 A CB -1.114 17.849 19.000 -0.063 0.000 0.814 94 A HN 0.612 nan 8.150 nan 0.000 0.444 95 c N -0.937 117.627 118.600 -0.060 0.000 2.466 95 c HA 0.215 4.788 4.570 0.005 0.000 0.278 95 c C 3.161 177.174 174.090 -0.129 0.000 1.288 95 c CA 0.968 57.272 56.329 -0.041 0.000 1.722 95 c CB -1.266 41.271 42.510 0.045 0.000 2.017 95 c HN 0.674 nan 8.230 nan 0.000 0.488 96 A N 0.360 123.096 122.820 -0.140 0.000 1.933 96 A HA -0.182 4.140 4.320 0.005 0.000 0.218 96 A C 2.202 179.699 177.584 -0.146 0.000 1.175 96 A CA 1.808 53.744 52.037 -0.169 0.000 0.628 96 A CB -0.567 18.069 19.000 -0.607 0.000 0.814 96 A HN 0.760 nan 8.150 nan 0.000 0.444 97 K N -0.946 119.280 120.400 -0.290 0.000 2.097 97 K HA -0.169 4.154 4.320 0.005 0.000 0.206 97 K C 2.325 178.929 176.600 0.006 0.000 1.049 97 K CA 1.499 57.623 56.287 -0.272 0.000 0.933 97 K CB -0.131 31.983 32.500 -0.642 0.000 0.717 97 K HN 0.353 nan 8.250 nan 0.000 0.442 98 R N 1.347 121.803 120.500 -0.073 0.000 2.081 98 R HA -0.097 4.246 4.340 0.005 0.000 0.235 98 R C 1.882 178.089 176.300 -0.156 0.000 1.131 98 R CA 1.372 57.453 56.100 -0.032 0.000 0.960 98 R CB -0.786 29.513 30.300 -0.002 0.000 0.856 98 R HN -0.044 nan 8.270 nan 0.000 0.436 99 V N 0.808 120.424 119.914 -0.496 0.000 2.287 99 V HA -0.250 3.873 4.120 0.005 0.000 0.248 99 V C 2.260 178.128 176.094 -0.377 0.000 1.053 99 V CA 1.946 63.669 62.300 -0.963 0.000 1.027 99 V CB -0.724 30.351 31.823 -1.247 0.000 0.646 99 V HN 0.472 nan 8.190 nan 0.000 0.447 100 V N -1.732 118.120 119.914 -0.104 0.000 3.380 100 V HA 0.017 4.140 4.120 0.005 0.000 0.268 100 V C 2.132 178.239 176.094 0.022 0.000 1.168 100 V CA 1.306 63.606 62.300 0.000 0.000 1.156 100 V CB -1.007 30.899 31.823 0.138 0.000 0.785 100 V HN 0.387 nan 8.190 nan 0.000 0.487 101 R N 0.184 120.715 120.500 0.051 0.000 2.307 101 R HA 0.079 4.422 4.340 0.005 0.000 0.199 101 R C 0.272 176.588 176.300 0.027 0.000 1.000 101 R CA 0.333 56.463 56.100 0.050 0.000 1.023 101 R CB -0.028 30.326 30.300 0.090 0.000 0.908 101 R HN 0.558 nan 8.270 nan 0.000 0.473 102 D N -0.394 120.021 120.400 0.024 0.000 2.329 102 D HA 0.055 4.697 4.640 0.005 0.000 0.246 102 D C -1.313 174.977 176.300 -0.016 0.000 1.111 102 D CA -1.896 52.122 54.000 0.030 0.000 0.941 102 D CB 0.966 41.815 40.800 0.081 0.000 1.169 102 D HN -0.125 nan 8.370 nan 0.000 0.441 103 P HA -0.204 nan 4.420 nan 0.000 0.217 103 P C 0.885 178.155 177.300 -0.051 0.000 1.148 103 P CA 1.344 64.424 63.100 -0.034 0.000 0.828 103 P CB 0.349 32.033 31.700 -0.028 0.000 0.783 104 Q N -0.733 119.032 119.800 -0.059 0.000 2.224 104 Q HA 0.033 4.376 4.340 0.005 0.000 0.203 104 Q C 1.498 177.429 176.000 -0.114 0.000 0.970 104 Q CA 0.916 56.674 55.803 -0.075 0.000 0.865 104 Q CB -0.437 28.253 28.738 -0.081 0.000 0.922 104 Q HN 0.295 nan 8.270 nan 0.000 0.445 105 G N 1.123 109.849 108.800 -0.124 0.000 2.550 105 G HA2 -0.373 3.590 3.960 0.005 0.000 0.277 105 G HA3 -0.373 3.590 3.960 0.005 0.000 0.277 105 G C 0.474 175.241 174.900 -0.221 0.000 1.190 105 G CA 0.137 45.137 45.100 -0.167 0.000 0.971 105 G HN 0.349 nan 8.290 nan 0.000 0.559 106 I N 1.735 122.070 120.570 -0.391 0.000 2.756 106 I HA 0.051 4.224 4.170 0.005 0.000 0.262 106 I C 2.617 178.520 176.117 -0.357 0.000 1.225 106 I CA 1.777 62.754 61.300 -0.538 0.000 1.472 106 I CB -0.254 37.004 38.000 -1.238 0.000 1.094 106 I HN 0.488 nan 8.210 nan 0.000 0.454 107 R N 0.274 120.607 120.500 -0.278 0.000 2.293 107 R HA -0.036 4.307 4.340 0.005 0.000 0.219 107 R C 2.258 178.587 176.300 0.049 0.000 1.091 107 R CA 0.841 56.946 56.100 0.008 0.000 1.004 107 R CB -0.449 29.867 30.300 0.028 0.000 0.865 107 R HN 0.460 nan 8.270 nan 0.000 0.469 108 A N 0.683 123.458 122.820 -0.074 0.000 2.032 108 A HA -0.146 4.177 4.320 0.005 0.000 0.221 108 A C 0.381 177.872 177.584 -0.155 0.000 1.165 108 A CA 0.745 52.659 52.037 -0.205 0.000 0.645 108 A CB -0.217 18.492 19.000 -0.484 0.000 0.807 108 A HN 0.301 nan 8.150 nan 0.000 0.453 109 W N 0.009 121.331 121.300 0.035 0.000 2.308 109 W HA 0.384 5.047 4.660 0.004 0.000 0.311 109 W C 0.585 177.192 176.519 0.147 0.000 1.088 109 W CA -0.784 56.623 57.345 0.103 0.000 1.309 109 W CB 1.125 30.656 29.460 0.119 0.000 1.229 109 W HN -0.026 nan 8.180 nan 0.000 0.427 110 V N 3.724 123.814 119.914 0.294 0.000 2.594 110 V HA -0.307 3.816 4.120 0.005 0.000 0.253 110 V C 2.252 178.461 176.094 0.192 0.000 1.069 110 V CA 2.353 64.775 62.300 0.204 0.000 1.082 110 V CB -0.904 30.994 31.823 0.125 0.000 0.680 110 V HN 0.708 nan 8.190 nan 0.000 0.469 111 A N -0.858 122.106 122.820 0.240 0.000 1.972 111 A HA -0.273 4.050 4.320 0.005 0.000 0.219 111 A C 1.926 179.581 177.584 0.118 0.000 1.169 111 A CA 1.778 53.907 52.037 0.153 0.000 0.635 111 A CB -0.800 18.323 19.000 0.205 0.000 0.810 111 A HN 0.748 nan 8.150 nan 0.000 0.446 112 W N 0.724 122.064 121.300 0.067 0.000 2.358 112 W HA -0.173 4.490 4.660 0.005 0.000 0.303 112 W C 2.245 178.749 176.519 -0.026 0.000 1.208 112 W CA 1.921 59.268 57.345 0.004 0.000 1.274 112 W CB -0.129 29.342 29.460 0.018 0.000 1.138 112 W HN 0.256 nan 8.180 nan 0.000 0.515 113 R N 0.204 120.761 120.500 0.096 0.000 2.081 113 R HA -0.186 4.157 4.340 0.005 0.000 0.235 113 R C 2.007 178.168 176.300 -0.232 0.000 1.131 113 R CA 1.992 58.036 56.100 -0.093 0.000 0.960 113 R CB -0.728 29.622 30.300 0.083 0.000 0.856 113 R HN 0.191 nan 8.270 nan 0.000 0.436 114 N N 0.091 118.687 118.700 -0.173 0.000 2.135 114 N HA -0.096 4.647 4.740 0.005 0.000 0.186 114 N C 1.385 176.691 175.510 -0.340 0.000 1.027 114 N CA 1.201 54.121 53.050 -0.217 0.000 0.849 114 N CB -0.010 38.373 38.487 -0.174 0.000 1.002 114 N HN 0.179 nan 8.380 nan 0.000 0.425 115 R N -0.696 119.539 120.500 -0.442 0.000 2.308 115 R HA 0.328 4.670 4.340 0.005 0.000 0.202 115 R C 1.180 177.208 176.300 -0.453 0.000 0.898 115 R CA 0.156 55.891 56.100 -0.608 0.000 1.046 115 R CB -0.298 29.272 30.300 -1.217 0.000 1.026 115 R HN 0.283 nan 8.270 nan 0.000 0.512 116 c N -0.001 118.267 118.600 -0.554 0.000 2.683 116 c HA 0.185 4.758 4.570 0.005 0.000 0.491 116 c C 1.228 174.851 174.090 -0.778 0.000 1.342 116 c CA -0.472 55.502 56.329 -0.591 0.000 2.476 116 c CB 0.036 42.116 42.510 -0.717 0.000 3.150 116 c HN 0.411 nan 8.230 nan 0.000 0.551 117 Q N 2.172 121.214 119.800 -1.263 0.000 2.283 117 Q HA -0.017 4.326 4.340 0.005 0.000 0.301 117 Q C 0.047 175.788 176.000 -0.433 0.000 1.063 117 Q CA 1.039 56.211 55.803 -1.052 0.000 0.952 117 Q CB -0.149 28.002 28.738 -0.979 0.000 1.166 117 Q HN 0.675 nan 8.270 nan 0.000 0.381 118 N N 1.559 120.117 118.700 -0.237 0.000 2.708 118 N HA -0.239 4.503 4.740 0.005 0.000 0.251 118 N C -0.999 174.450 175.510 -0.100 0.000 1.123 118 N CA 0.715 53.694 53.050 -0.119 0.000 0.739 118 N CB -0.419 38.007 38.487 -0.103 0.000 1.113 118 N HN 0.569 nan 8.380 nan 0.000 0.561 119 R N 0.285 120.721 120.500 -0.108 0.000 2.856 119 R HA 0.283 4.626 4.340 0.005 0.000 0.258 119 R C -0.644 175.658 176.300 0.004 0.000 1.066 119 R CA -0.852 55.215 56.100 -0.055 0.000 1.045 119 R CB 0.745 31.007 30.300 -0.062 0.000 1.178 119 R HN -0.038 nan 8.270 nan 0.000 0.499 120 D N 1.905 122.318 120.400 0.022 0.000 2.402 120 D HA 0.043 4.686 4.640 0.005 0.000 0.235 120 D C 0.864 177.217 176.300 0.089 0.000 1.226 120 D CA -0.175 53.850 54.000 0.041 0.000 0.918 120 D CB 0.894 41.704 40.800 0.017 0.000 1.043 120 D HN 0.381 nan 8.370 nan 0.000 0.506 121 V N 1.887 121.892 119.914 0.152 0.000 3.633 121 V HA 0.172 4.295 4.120 0.005 0.000 0.283 121 V C 1.961 178.215 176.094 0.268 0.000 1.305 121 V CA 0.037 62.529 62.300 0.319 0.000 1.153 121 V CB -0.508 31.523 31.823 0.346 0.000 0.950 121 V HN 0.286 nan 8.190 nan 0.000 0.432 122 R N 1.753 122.328 120.500 0.125 0.000 2.105 122 R HA -0.238 4.104 4.340 0.005 0.000 0.239 122 R C 2.443 178.771 176.300 0.045 0.000 1.135 122 R CA 2.209 58.361 56.100 0.087 0.000 0.967 122 R CB -0.427 29.901 30.300 0.048 0.000 0.861 122 R HN 0.890 nan 8.270 nan 0.000 0.442 123 Q N -0.425 119.342 119.800 -0.054 0.000 2.197 123 Q HA -0.225 4.118 4.340 0.005 0.000 0.207 123 Q C 1.140 177.038 176.000 -0.170 0.000 0.984 123 Q CA 1.819 57.524 55.803 -0.163 0.000 0.869 123 Q CB -0.515 28.045 28.738 -0.297 0.000 0.906 123 Q HN 0.422 nan 8.270 nan 0.000 0.426 124 Y N 0.809 121.158 120.300 0.082 0.000 2.421 124 Y HA -0.046 4.506 4.550 0.004 0.000 0.292 124 Y C 2.137 178.075 175.900 0.064 0.000 1.136 124 Y CA 1.066 59.223 58.100 0.094 0.000 1.255 124 Y CB 0.277 38.817 38.460 0.133 0.000 0.991 124 Y HN 0.267 nan 8.280 nan 0.000 0.552 125 V N -3.707 116.312 119.914 0.174 0.000 3.477 125 V HA 0.220 4.343 4.120 0.005 0.000 0.297 125 V C 0.310 176.440 176.094 0.061 0.000 1.433 125 V CA -0.388 61.977 62.300 0.109 0.000 1.052 125 V CB -0.136 31.755 31.823 0.113 0.000 0.895 125 V HN -0.049 nan 8.190 nan 0.000 0.438 126 Q N 1.908 121.734 119.800 0.043 0.000 2.311 126 Q HA 0.395 4.738 4.340 0.005 0.000 0.272 126 Q C 1.413 177.423 176.000 0.017 0.000 1.012 126 Q CA 1.290 57.107 55.803 0.023 0.000 0.891 126 Q CB 0.700 29.442 28.738 0.007 0.000 1.201 126 Q HN 0.974 nan 8.270 nan 0.000 0.391 127 G N 1.826 110.635 108.800 0.015 0.000 2.184 127 G HA2 -0.319 3.643 3.960 0.005 0.000 0.264 127 G HA3 -0.319 3.643 3.960 0.005 0.000 0.264 127 G C 0.729 175.635 174.900 0.011 0.000 0.975 127 G CA 0.258 45.364 45.100 0.011 0.000 0.642 127 G HN 0.664 nan 8.290 nan 0.000 0.536 128 c N 0.558 119.167 118.600 0.015 0.000 2.618 128 c HA 0.538 5.111 4.570 0.005 0.000 0.264 128 c C 2.292 176.388 174.090 0.010 0.000 1.334 128 c CA 0.553 56.888 56.329 0.011 0.000 1.731 128 c CB -0.924 41.593 42.510 0.011 0.000 1.852 128 c HN 2.070 nan 8.230 nan 0.000 0.566 129 G N 1.367 110.175 108.800 0.013 0.000 2.198 129 G HA2 -0.148 3.815 3.960 0.005 0.000 0.257 129 G HA3 -0.148 3.815 3.960 0.005 0.000 0.257 129 G C -0.023 174.886 174.900 0.014 0.000 1.042 129 G CA 0.631 45.739 45.100 0.013 0.000 0.791 129 G HN 0.944 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.314 62.300 0.023 0.000 1.235 130 V CB 0.000 31.837 31.823 0.024 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556