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 2p1n_1_A DATA FIRST_RESID 5 DATA SEQUENCE KIVLKSSDGE SFEVEEAVAL ESQTIAHMVX XXXXXNGVPL PNVTSKILAK DATA SEQUENCE VIEYCKRHXX XXXXXXXXXX XXXXXXXXXX XXDADFMKID QATLFELILA DATA SEQUENCE ANYLNIKNLL DLTCQTVADM IKGKTPEEIR TTFNIKNDFT PEEEEEVRRE DATA SEQUENCE NQWAFE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.618 176.600 0.030 0.000 0.988 5 K CA 0.000 56.304 56.287 0.029 0.000 0.838 5 K CB 0.000 32.518 32.500 0.030 0.000 1.064 6 I N 1.351 121.944 120.570 0.038 0.000 2.607 6 I HA 0.374 4.544 4.170 0.001 0.000 0.305 6 I C 0.150 176.302 176.117 0.059 0.000 0.995 6 I CA -0.967 60.357 61.300 0.041 0.000 1.148 6 I CB 1.939 39.961 38.000 0.037 0.000 1.323 6 I HN 0.415 nan 8.210 nan 0.000 0.461 7 V N 5.110 125.060 119.914 0.061 0.000 2.630 7 V HA 0.692 4.813 4.120 0.001 0.000 0.305 7 V C -0.866 175.288 176.094 0.101 0.000 1.046 7 V CA -0.563 61.789 62.300 0.088 0.000 0.934 7 V CB 1.624 33.492 31.823 0.075 0.000 1.003 7 V HN 0.545 nan 8.190 nan 0.000 0.451 8 L N 4.095 125.411 121.223 0.155 0.000 2.362 8 L HA 0.617 4.958 4.340 0.001 0.000 0.275 8 L C -0.112 176.887 176.870 0.216 0.000 0.998 8 L CA -0.646 54.277 54.840 0.139 0.000 0.820 8 L CB 2.085 44.191 42.059 0.079 0.000 1.270 8 L HN 0.670 nan 8.230 nan 0.000 0.415 9 K N 2.454 122.944 120.400 0.150 0.000 2.347 9 K HA 0.282 4.602 4.320 0.001 0.000 0.262 9 K C 0.309 176.990 176.600 0.135 0.000 1.052 9 K CA -0.232 56.153 56.287 0.162 0.000 0.946 9 K CB 1.366 33.929 32.500 0.104 0.000 1.220 9 K HN 0.773 nan 8.250 nan 0.000 0.450 10 S N 1.669 117.484 115.700 0.191 0.000 2.822 10 S HA -0.124 4.347 4.470 0.001 0.000 0.251 10 S C 1.313 175.958 174.600 0.074 0.000 1.441 10 S CA 0.645 58.912 58.200 0.111 0.000 0.983 10 S CB 0.570 63.898 63.200 0.214 0.000 0.910 10 S HN 0.645 nan 8.310 nan 0.000 0.557 11 S N -0.790 114.933 115.700 0.039 0.000 2.562 11 S HA 0.070 4.540 4.470 0.001 0.000 0.221 11 S C 0.725 175.342 174.600 0.029 0.000 0.975 11 S CA 0.446 58.657 58.200 0.018 0.000 0.918 11 S CB -0.315 62.874 63.200 -0.019 0.000 0.772 11 S HN 0.695 nan 8.310 nan 0.000 0.531 12 D N 0.752 121.184 120.400 0.054 0.000 2.389 12 D HA 0.264 4.904 4.640 0.001 0.000 0.206 12 D C 1.427 177.759 176.300 0.054 0.000 1.055 12 D CA 0.924 54.954 54.000 0.050 0.000 0.856 12 D CB 0.679 41.520 40.800 0.068 0.000 0.957 12 D HN 0.600 nan 8.370 nan 0.000 0.509 13 G N 1.468 110.310 108.800 0.071 0.000 2.184 13 G HA2 -0.203 3.757 3.960 0.001 0.000 0.206 13 G HA3 -0.203 3.757 3.960 0.001 0.000 0.206 13 G C 0.082 175.021 174.900 0.065 0.000 0.995 13 G CA -0.268 44.867 45.100 0.058 0.000 0.651 13 G HN 0.347 nan 8.290 nan 0.000 0.511 14 E N 0.231 120.487 120.200 0.094 0.000 2.250 14 E HA 0.696 5.046 4.350 0.001 0.000 0.265 14 E C -0.550 176.111 176.600 0.101 0.000 1.033 14 E CA -0.545 55.886 56.400 0.052 0.000 0.888 14 E CB 1.630 31.326 29.700 -0.006 0.000 1.151 14 E HN 0.050 nan 8.360 nan 0.000 0.412 15 S N 0.635 116.295 115.700 -0.066 0.000 2.502 15 S HA 0.508 4.978 4.470 0.001 0.000 0.304 15 S C -1.484 173.015 174.600 -0.167 0.000 1.097 15 S CA -0.662 57.545 58.200 0.012 0.000 1.045 15 S CB 0.340 63.544 63.200 0.007 0.000 1.019 15 S HN 0.303 nan 8.310 nan 0.000 0.481 16 F N 2.031 121.995 119.950 0.024 0.000 2.427 16 F HA 0.396 4.923 4.527 0.001 0.000 0.348 16 F C 0.469 176.285 175.800 0.025 0.000 1.125 16 F CA -0.610 57.406 58.000 0.027 0.000 0.989 16 F CB 1.398 40.418 39.000 0.033 0.000 1.165 16 F HN 0.457 nan 8.300 nan 0.000 0.442 17 E N 3.827 124.111 120.200 0.139 0.000 2.134 17 E HA 0.584 4.934 4.350 0.001 0.000 0.278 17 E C -1.326 175.338 176.600 0.108 0.000 0.959 17 E CA -0.627 55.835 56.400 0.102 0.000 0.783 17 E CB 1.402 31.133 29.700 0.051 0.000 1.095 17 E HN 0.497 nan 8.360 nan 0.000 0.399 18 V N 1.217 121.190 119.914 0.099 0.000 2.735 18 V HA 0.479 4.600 4.120 0.001 0.000 0.310 18 V C -0.393 175.736 176.094 0.059 0.000 1.061 18 V CA -1.189 61.162 62.300 0.085 0.000 0.913 18 V CB 1.576 33.452 31.823 0.087 0.000 1.005 18 V HN 0.660 nan 8.190 nan 0.000 0.428 19 E N 1.549 121.778 120.200 0.048 0.000 2.409 19 E HA 0.250 4.601 4.350 0.001 0.000 0.257 19 E C 0.468 177.088 176.600 0.033 0.000 1.150 19 E CA -0.309 56.113 56.400 0.036 0.000 0.942 19 E CB 0.734 30.451 29.700 0.029 0.000 0.979 19 E HN 0.726 nan 8.360 nan 0.000 0.447 20 E N 0.682 120.898 120.200 0.026 0.000 2.114 20 E HA -0.289 4.062 4.350 0.001 0.000 0.199 20 E C 1.816 178.429 176.600 0.022 0.000 1.008 20 E CA 2.158 58.571 56.400 0.022 0.000 0.810 20 E CB -0.300 29.410 29.700 0.017 0.000 0.739 20 E HN 0.604 nan 8.360 nan 0.000 0.456 21 A N 0.149 122.982 122.820 0.021 0.000 1.930 21 A HA -0.057 4.264 4.320 0.001 0.000 0.215 21 A C 2.432 180.032 177.584 0.026 0.000 1.176 21 A CA 0.834 52.884 52.037 0.021 0.000 0.632 21 A CB -0.437 18.573 19.000 0.017 0.000 0.819 21 A HN 0.130 nan 8.150 nan 0.000 0.445 22 V N 0.212 120.145 119.914 0.032 0.000 2.282 22 V HA -0.310 3.811 4.120 0.001 0.000 0.249 22 V C 2.998 179.115 176.094 0.038 0.000 1.057 22 V CA 2.114 64.438 62.300 0.041 0.000 1.032 22 V CB -1.231 30.622 31.823 0.049 0.000 0.645 22 V HN 0.587 nan 8.190 nan 0.000 0.447 23 A N -1.177 121.664 122.820 0.034 0.000 2.067 23 A HA -0.024 4.296 4.320 0.001 0.000 0.219 23 A C 2.149 179.743 177.584 0.018 0.000 1.158 23 A CA 1.216 53.269 52.037 0.027 0.000 0.661 23 A CB -0.321 18.697 19.000 0.029 0.000 0.801 23 A HN 0.488 nan 8.150 nan 0.000 0.452 24 L N -0.933 120.302 121.223 0.019 0.000 2.477 24 L HA 0.000 4.341 4.340 0.001 0.000 0.220 24 L C 1.823 178.702 176.870 0.014 0.000 1.106 24 L CA 0.356 55.205 54.840 0.015 0.000 0.851 24 L CB -0.411 41.657 42.059 0.016 0.000 0.994 24 L HN 0.333 nan 8.230 nan 0.000 0.462 25 E N 0.181 120.394 120.200 0.022 0.000 2.236 25 E HA -0.229 4.121 4.350 0.001 0.000 0.205 25 E C 1.119 177.725 176.600 0.009 0.000 1.028 25 E CA 0.903 57.319 56.400 0.026 0.000 0.827 25 E CB -0.204 29.526 29.700 0.050 0.000 0.735 25 E HN 0.213 nan 8.360 nan 0.000 0.470 26 S N -0.106 115.591 115.700 -0.005 0.000 2.452 26 S HA 0.154 4.624 4.470 0.001 0.000 0.284 26 S C 0.804 175.384 174.600 -0.034 0.000 1.171 26 S CA -0.443 57.737 58.200 -0.033 0.000 1.064 26 S CB 1.247 64.418 63.200 -0.050 0.000 0.967 26 S HN -0.031 nan 8.310 nan 0.000 0.484 27 Q N 2.727 122.500 119.800 -0.046 0.000 2.172 27 Q HA -0.030 4.310 4.340 0.001 0.000 0.200 27 Q C 1.938 177.909 176.000 -0.047 0.000 0.964 27 Q CA 1.770 57.550 55.803 -0.038 0.000 0.855 27 Q CB -0.180 28.525 28.738 -0.054 0.000 0.918 27 Q HN 0.798 nan 8.270 nan 0.000 0.444 28 T N 0.595 115.088 114.554 -0.102 0.000 2.746 28 T HA -0.119 4.231 4.350 0.001 0.000 0.267 28 T C 1.706 176.357 174.700 -0.082 0.000 1.039 28 T CA 1.077 63.090 62.100 -0.146 0.000 1.142 28 T CB -0.169 68.506 68.868 -0.321 0.000 0.866 28 T HN 0.182 nan 8.240 nan 0.000 0.444 29 I N 1.529 122.057 120.570 -0.069 0.000 2.142 29 I HA -0.170 4.000 4.170 0.001 0.000 0.240 29 I C 2.909 179.030 176.117 0.006 0.000 1.078 29 I CA 1.144 62.428 61.300 -0.026 0.000 1.343 29 I CB -0.647 37.340 38.000 -0.022 0.000 1.046 29 I HN 0.158 nan 8.210 nan 0.000 0.405 30 A N -0.044 122.785 122.820 0.015 0.000 1.969 30 A HA -0.372 3.949 4.320 0.001 0.000 0.223 30 A C 2.148 179.764 177.584 0.053 0.000 1.218 30 A CA 2.808 54.865 52.037 0.034 0.000 0.667 30 A CB -1.177 17.847 19.000 0.039 0.000 0.826 30 A HN 0.679 nan 8.150 nan 0.000 0.472 31 H N -2.072 116.978 119.070 -0.035 0.000 2.652 31 H HA 0.466 5.022 4.556 0.001 0.000 0.274 31 H C 0.125 175.436 175.328 -0.027 0.000 1.021 31 H CA -0.197 55.832 56.048 -0.030 0.000 1.187 31 H CB -0.028 29.712 29.762 -0.037 0.000 1.505 31 H HN 0.413 nan 8.280 nan 0.000 0.530 32 M N 1.879 121.484 119.600 0.007 0.000 2.111 32 M HA 0.414 4.894 4.480 0.001 0.000 0.351 32 M C -1.152 175.123 176.300 -0.042 0.000 1.214 32 M CA -0.182 55.100 55.300 -0.030 0.000 1.120 32 M CB 1.219 33.820 32.600 0.002 0.000 1.443 32 M HN -0.019 nan 8.290 nan 0.000 0.429 41 G N 0.455 109.271 108.800 0.028 0.000 2.906 41 G HA2 -0.039 3.921 3.960 0.001 0.000 0.686 41 G HA3 -0.039 3.921 3.960 0.001 0.000 0.686 41 G C -1.312 173.614 174.900 0.044 0.000 1.170 41 G CA -0.545 44.578 45.100 0.039 0.000 0.775 41 G HN 0.565 nan 8.290 nan 0.000 0.630 42 V N 4.990 124.933 119.914 0.049 0.000 2.389 42 V HA 0.460 4.580 4.120 0.001 0.000 0.264 42 V C -1.342 174.788 176.094 0.059 0.000 1.049 42 V CA -0.821 61.506 62.300 0.046 0.000 0.932 42 V CB 1.315 33.160 31.823 0.037 0.000 1.011 42 V HN 0.688 nan 8.190 nan 0.000 0.475 43 P HA 0.379 nan 4.420 nan 0.000 0.277 43 P C -0.732 176.624 177.300 0.094 0.000 1.240 43 P CA -0.358 62.784 63.100 0.070 0.000 0.798 43 P CB 0.994 32.729 31.700 0.058 0.000 0.979 44 L N 3.398 124.680 121.223 0.099 0.000 2.502 44 L HA 0.264 4.604 4.340 0.001 0.000 0.249 44 L C -1.629 175.286 176.870 0.075 0.000 1.446 44 L CA -1.493 53.439 54.840 0.153 0.000 0.887 44 L CB 1.782 43.921 42.059 0.134 0.000 1.126 44 L HN 0.187 nan 8.230 nan 0.000 0.509 45 P HA -0.116 nan 4.420 nan 0.000 0.223 45 P C 0.398 177.607 177.300 -0.150 0.000 1.144 45 P CA 1.284 64.361 63.100 -0.039 0.000 0.783 45 P CB 0.212 31.899 31.700 -0.020 0.000 0.771 46 N N -0.822 117.678 118.700 -0.334 0.000 2.204 46 N HA 0.122 4.862 4.740 0.001 0.000 0.219 46 N C -0.399 174.908 175.510 -0.339 0.000 1.151 46 N CA 0.112 52.872 53.050 -0.483 0.000 0.867 46 N CB 1.540 39.521 38.487 -0.843 0.000 1.043 46 N HN 0.046 nan 8.380 nan 0.000 0.516 47 V N 0.833 120.647 119.914 -0.168 0.000 2.531 47 V HA 0.325 4.445 4.120 0.001 0.000 0.301 47 V C 0.852 176.915 176.094 -0.052 0.000 1.034 47 V CA -1.052 61.204 62.300 -0.074 0.000 0.865 47 V CB 1.426 33.244 31.823 -0.008 0.000 0.995 47 V HN 0.162 nan 8.190 nan 0.000 0.424 48 T N 1.497 116.025 114.554 -0.043 0.000 2.652 48 T HA 0.147 4.497 4.350 0.001 0.000 0.319 48 T C 1.252 175.951 174.700 -0.002 0.000 1.029 48 T CA 0.496 62.588 62.100 -0.013 0.000 0.990 48 T CB 0.690 69.552 68.868 -0.009 0.000 1.098 48 T HN 0.555 nan 8.240 nan 0.000 0.520 49 S N -0.056 115.690 115.700 0.077 0.000 2.377 49 S HA 0.001 4.471 4.470 0.001 0.000 0.223 49 S C 1.940 176.623 174.600 0.138 0.000 1.030 49 S CA 0.816 59.134 58.200 0.197 0.000 0.970 49 S CB -0.551 62.863 63.200 0.356 0.000 0.830 49 S HN 0.847 nan 8.310 nan 0.000 0.473 50 K N 1.725 122.178 120.400 0.088 0.000 2.015 50 K HA -0.180 4.141 4.320 0.001 0.000 0.220 50 K C 1.783 178.393 176.600 0.017 0.000 1.055 50 K CA 1.792 58.110 56.287 0.051 0.000 0.951 50 K CB -0.521 31.987 32.500 0.013 0.000 0.725 50 K HN 0.134 nan 8.250 nan 0.000 0.449 51 I N 1.142 121.702 120.570 -0.016 0.000 2.179 51 I HA -0.232 3.939 4.170 0.001 0.000 0.242 51 I C 2.437 178.515 176.117 -0.065 0.000 1.088 51 I CA 1.236 62.515 61.300 -0.035 0.000 1.357 51 I CB -1.197 36.782 38.000 -0.035 0.000 1.051 51 I HN 0.390 nan 8.210 nan 0.000 0.409 52 L N 0.662 121.799 121.223 -0.143 0.000 2.127 52 L HA -0.237 4.103 4.340 0.001 0.000 0.211 52 L C 2.669 179.348 176.870 -0.318 0.000 1.089 52 L CA 1.513 56.166 54.840 -0.311 0.000 0.757 52 L CB -0.288 41.434 42.059 -0.561 0.000 0.899 52 L HN 0.232 nan 8.230 nan 0.000 0.434 53 A N 0.228 122.965 122.820 -0.138 0.000 1.859 53 A HA -0.294 4.026 4.320 0.001 0.000 0.218 53 A C 2.302 179.939 177.584 0.087 0.000 1.209 53 A CA 2.225 54.322 52.037 0.100 0.000 0.639 53 A CB -0.595 18.520 19.000 0.191 0.000 0.835 53 A HN 0.395 nan 8.150 nan 0.000 0.450 54 K N -0.669 119.771 120.400 0.067 0.000 2.032 54 K HA -0.093 4.227 4.320 0.001 0.000 0.209 54 K C 1.986 178.736 176.600 0.251 0.000 1.048 54 K CA 1.397 57.756 56.287 0.121 0.000 0.927 54 K CB -0.683 31.822 32.500 0.009 0.000 0.712 54 K HN 0.322 nan 8.250 nan 0.000 0.441 55 V N 2.028 122.024 119.914 0.136 0.000 2.380 55 V HA -0.270 3.850 4.120 0.001 0.000 0.251 55 V C 2.234 178.418 176.094 0.151 0.000 1.063 55 V CA 1.679 64.047 62.300 0.115 0.000 1.055 55 V CB -0.350 31.477 31.823 0.007 0.000 0.657 55 V HN 0.284 nan 8.190 nan 0.000 0.455 56 I N -0.416 120.224 120.570 0.116 0.000 2.333 56 I HA -0.152 4.018 4.170 0.001 0.000 0.246 56 I C 2.490 178.707 176.117 0.166 0.000 1.106 56 I CA 1.112 62.483 61.300 0.118 0.000 1.411 56 I CB -0.440 37.619 38.000 0.098 0.000 1.082 56 I HN 0.423 nan 8.210 nan 0.000 0.420 57 E N 0.668 120.995 120.200 0.210 0.000 2.086 57 E HA -0.330 4.020 4.350 0.001 0.000 0.200 57 E C 2.111 178.844 176.600 0.221 0.000 1.012 57 E CA 1.996 58.533 56.400 0.229 0.000 0.812 57 E CB -0.618 29.256 29.700 0.291 0.000 0.743 57 E HN 0.518 nan 8.360 nan 0.000 0.453 58 Y N 1.372 121.749 120.300 0.128 0.000 2.114 58 Y HA -0.262 4.288 4.550 0.001 0.000 0.284 58 Y C 2.408 178.295 175.900 -0.022 0.000 1.143 58 Y CA 1.612 59.663 58.100 -0.083 0.000 1.135 58 Y CB -0.397 37.900 38.460 -0.271 0.000 0.980 58 Y HN 0.070 nan 8.280 nan 0.000 0.499 59 C N 0.874 120.318 119.300 0.241 0.000 2.419 59 C HA -0.124 4.336 4.460 0.001 0.000 0.283 59 C C 2.580 177.606 174.990 0.059 0.000 1.373 59 C CA 1.063 60.171 59.018 0.149 0.000 1.781 59 C CB -1.064 26.763 27.740 0.144 0.000 1.886 59 C HN 0.532 nan 8.230 nan 0.000 0.520 60 K N 0.419 120.857 120.400 0.062 0.000 2.007 60 K HA -0.085 4.235 4.320 0.001 0.000 0.206 60 K C 2.391 178.990 176.600 -0.003 0.000 1.047 60 K CA 0.874 57.184 56.287 0.039 0.000 0.937 60 K CB -0.261 32.274 32.500 0.059 0.000 0.718 60 K HN 0.086 nan 8.250 nan 0.000 0.438 61 R N 1.037 121.525 120.500 -0.020 0.000 2.133 61 R HA -0.074 4.266 4.340 0.001 0.000 0.247 61 R C 0.415 176.615 176.300 -0.167 0.000 1.151 61 R CA 1.559 57.609 56.100 -0.083 0.000 0.971 61 R CB -0.701 29.545 30.300 -0.090 0.000 0.866 61 R HN 0.270 nan 8.270 nan 0.000 0.447 88 A N 3.227 126.182 122.820 0.226 0.000 3.507 88 A HA 0.072 4.393 4.320 0.001 0.000 0.159 88 A C 0.626 178.303 177.584 0.156 0.000 1.313 88 A CA 0.392 52.523 52.037 0.157 0.000 1.300 88 A CB -0.581 18.483 19.000 0.107 0.000 1.020 88 A HN 0.523 nan 8.150 nan 0.000 0.470 89 D N -0.412 120.080 120.400 0.154 0.000 2.367 89 D HA 0.049 4.690 4.640 0.001 0.000 0.207 89 D C 1.562 177.949 176.300 0.145 0.000 1.034 89 D CA 0.676 54.749 54.000 0.122 0.000 0.861 89 D CB -0.151 40.698 40.800 0.081 0.000 0.943 89 D HN 0.377 nan 8.370 nan 0.000 0.515 90 F N 1.624 121.613 119.950 0.066 0.000 2.111 90 F HA -0.258 4.270 4.527 0.001 0.000 0.300 90 F C 2.126 177.966 175.800 0.068 0.000 1.088 90 F CA 1.702 59.751 58.000 0.081 0.000 1.243 90 F CB -0.026 39.052 39.000 0.129 0.000 0.996 90 F HN -0.136 nan 8.300 nan 0.000 0.483 91 M N 0.071 119.834 119.600 0.271 0.000 2.509 91 M HA 0.000 4.481 4.480 0.001 0.000 0.250 91 M C 0.594 176.922 176.300 0.047 0.000 1.132 91 M CA 0.520 55.916 55.300 0.160 0.000 1.080 91 M CB -0.397 32.343 32.600 0.234 0.000 1.408 91 M HN -0.090 nan 8.290 nan 0.000 0.484 92 K N 2.756 123.182 120.400 0.044 0.000 3.441 92 K HA -0.071 4.249 4.320 0.001 0.000 0.239 92 K C 0.445 177.016 176.600 -0.048 0.000 0.602 92 K CA 0.566 56.856 56.287 0.005 0.000 0.943 92 K CB -1.592 30.918 32.500 0.016 0.000 0.899 92 K HN 0.539 nan 8.250 nan 0.000 0.345 93 I N -2.599 117.933 120.570 -0.063 0.000 3.436 93 I HA 0.392 4.563 4.170 0.001 0.000 0.300 93 I C -0.204 175.868 176.117 -0.075 0.000 1.131 93 I CA -1.058 60.186 61.300 -0.094 0.000 1.001 93 I CB 1.985 39.895 38.000 -0.149 0.000 1.305 93 I HN -0.015 nan 8.210 nan 0.000 0.494 94 D N 0.976 121.318 120.400 -0.097 0.000 2.440 94 D HA 0.129 4.769 4.640 0.001 0.000 0.258 94 D C 0.347 176.547 176.300 -0.167 0.000 1.092 94 D CA -0.449 53.486 54.000 -0.109 0.000 1.016 94 D CB 2.294 43.031 40.800 -0.106 0.000 1.141 94 D HN 0.816 nan 8.370 nan 0.000 0.552 95 Q N 0.435 120.103 119.800 -0.221 0.000 1.993 95 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 95 Q C 2.008 177.612 176.000 -0.661 0.000 0.984 95 Q CA 1.942 57.511 55.803 -0.390 0.000 0.837 95 Q CB -0.481 28.028 28.738 -0.381 0.000 0.902 95 Q HN 0.626 nan 8.270 nan 0.000 0.423 96 A N -0.446 122.061 122.820 -0.521 0.000 2.186 96 A HA -0.136 4.185 4.320 0.001 0.000 0.219 96 A C 1.907 179.289 177.584 -0.337 0.000 1.159 96 A CA 1.748 53.491 52.037 -0.490 0.000 0.680 96 A CB -0.476 18.351 19.000 -0.288 0.000 0.787 96 A HN 0.517 nan 8.150 nan 0.000 0.467 97 T N -1.069 113.323 114.554 -0.269 0.000 3.044 97 T HA 0.064 4.415 4.350 0.001 0.000 0.237 97 T C 1.706 176.344 174.700 -0.104 0.000 1.001 97 T CA 0.610 62.614 62.100 -0.159 0.000 1.160 97 T CB -0.311 68.477 68.868 -0.135 0.000 0.889 97 T HN 0.239 nan 8.240 nan 0.000 0.442 98 L N 2.518 123.689 121.223 -0.087 0.000 2.040 98 L HA -0.241 4.099 4.340 0.001 0.000 0.228 98 L C 2.130 179.069 176.870 0.115 0.000 1.092 98 L CA 2.430 57.282 54.840 0.021 0.000 0.805 98 L CB -1.211 40.891 42.059 0.071 0.000 0.905 98 L HN 0.512 nan 8.230 nan 0.000 0.443 99 F N -0.468 119.434 119.950 -0.080 0.000 2.063 99 F HA -0.327 4.200 4.527 0.001 0.000 0.296 99 F C 2.205 177.971 175.800 -0.056 0.000 1.093 99 F CA 2.215 60.166 58.000 -0.082 0.000 1.229 99 F CB -1.239 37.705 39.000 -0.093 0.000 0.971 99 F HN 0.251 nan 8.300 nan 0.000 0.491 100 E N 0.110 120.331 120.200 0.035 0.000 2.230 100 E HA 0.012 4.363 4.350 0.001 0.000 0.192 100 E C 2.339 178.952 176.600 0.021 0.000 0.987 100 E CA 0.342 56.752 56.400 0.015 0.000 0.841 100 E CB -0.091 29.592 29.700 -0.029 0.000 0.783 100 E HN 0.521 nan 8.360 nan 0.000 0.481 101 L N 1.019 122.257 121.223 0.025 0.000 2.005 101 L HA -0.188 4.152 4.340 0.001 0.000 0.207 101 L C 2.239 179.124 176.870 0.026 0.000 1.072 101 L CA 1.045 55.898 54.840 0.023 0.000 0.744 101 L CB -0.291 41.785 42.059 0.029 0.000 0.895 101 L HN 0.237 nan 8.230 nan 0.000 0.433 102 I N 0.058 120.657 120.570 0.049 0.000 2.094 102 I HA -0.450 3.721 4.170 0.001 0.000 0.236 102 I C 2.599 178.735 176.117 0.032 0.000 1.016 102 I CA 1.891 63.214 61.300 0.038 0.000 1.294 102 I CB -0.801 37.233 38.000 0.057 0.000 1.006 102 I HN 0.339 nan 8.210 nan 0.000 0.397 103 L N 0.384 121.635 121.223 0.047 0.000 2.043 103 L HA -0.257 4.083 4.340 0.001 0.000 0.212 103 L C 2.814 179.725 176.870 0.069 0.000 1.075 103 L CA 1.699 56.566 54.840 0.045 0.000 0.752 103 L CB -0.703 41.375 42.059 0.032 0.000 0.891 103 L HN 0.351 nan 8.230 nan 0.000 0.432 104 A N -0.460 122.396 122.820 0.060 0.000 1.929 104 A HA -0.026 4.295 4.320 0.001 0.000 0.216 104 A C 2.493 180.120 177.584 0.072 0.000 1.176 104 A CA 1.301 53.398 52.037 0.101 0.000 0.628 104 A CB -0.498 18.535 19.000 0.055 0.000 0.816 104 A HN 0.396 nan 8.150 nan 0.000 0.444 105 A N 0.275 123.101 122.820 0.011 0.000 1.972 105 A HA -0.186 4.135 4.320 0.001 0.000 0.219 105 A C 1.941 179.512 177.584 -0.021 0.000 1.169 105 A CA 1.992 54.006 52.037 -0.038 0.000 0.635 105 A CB -0.663 18.280 19.000 -0.095 0.000 0.810 105 A HN 0.581 nan 8.150 nan 0.000 0.446 106 N N -1.113 117.595 118.700 0.014 0.000 2.028 106 N HA -0.216 4.524 4.740 0.001 0.000 0.194 106 N C 1.619 177.157 175.510 0.048 0.000 1.050 106 N CA 1.951 55.016 53.050 0.024 0.000 0.848 106 N CB -0.565 37.944 38.487 0.037 0.000 1.038 106 N HN 0.478 nan 8.380 nan 0.000 0.423 107 Y N 0.856 121.138 120.300 -0.029 0.000 2.181 107 Y HA -0.115 4.435 4.550 0.001 0.000 0.284 107 Y C 1.605 177.489 175.900 -0.026 0.000 1.179 107 Y CA 1.576 59.661 58.100 -0.025 0.000 1.179 107 Y CB -0.252 38.195 38.460 -0.022 0.000 0.973 107 Y HN 0.168 nan 8.280 nan 0.000 0.519 108 L N 0.465 121.588 121.223 -0.167 0.000 2.591 108 L HA -0.033 4.308 4.340 0.001 0.000 0.228 108 L C 0.424 177.199 176.870 -0.157 0.000 1.133 108 L CA 0.330 55.036 54.840 -0.223 0.000 0.880 108 L CB -0.613 41.391 42.059 -0.091 0.000 1.033 108 L HN 0.241 nan 8.230 nan 0.000 0.450 109 N N 1.910 120.536 118.700 -0.123 0.000 2.678 109 N HA -0.195 4.545 4.740 0.001 0.000 0.268 109 N C -0.413 175.055 175.510 -0.070 0.000 1.010 109 N CA 0.742 53.739 53.050 -0.088 0.000 0.784 109 N CB -0.740 37.689 38.487 -0.097 0.000 0.905 109 N HN 0.327 nan 8.380 nan 0.000 0.552 110 I N 1.112 121.640 120.570 -0.070 0.000 2.347 110 I HA 0.084 4.254 4.170 0.001 0.000 0.283 110 I C 1.564 177.639 176.117 -0.069 0.000 1.058 110 I CA -0.439 60.823 61.300 -0.063 0.000 1.202 110 I CB 1.314 39.268 38.000 -0.077 0.000 1.386 110 I HN 0.074 nan 8.210 nan 0.000 0.475 111 K N 5.464 125.840 120.400 -0.041 0.000 1.991 111 K HA -0.209 4.111 4.320 0.001 0.000 0.212 111 K C 1.867 178.446 176.600 -0.035 0.000 1.049 111 K CA 2.182 58.448 56.287 -0.035 0.000 0.932 111 K CB -0.099 32.390 32.500 -0.018 0.000 0.717 111 K HN 0.783 nan 8.250 nan 0.000 0.441 112 N N 0.997 119.695 118.700 -0.004 0.000 2.182 112 N HA -0.245 4.496 4.740 0.001 0.000 0.192 112 N C 1.912 177.376 175.510 -0.076 0.000 1.007 112 N CA 1.508 54.569 53.050 0.018 0.000 0.873 112 N CB -0.323 38.216 38.487 0.087 0.000 0.998 112 N HN 0.210 nan 8.380 nan 0.000 0.436 113 L N -0.051 121.009 121.223 -0.270 0.000 2.253 113 L HA 0.194 4.534 4.340 0.001 0.000 0.205 113 L C 2.318 179.025 176.870 -0.271 0.000 1.078 113 L CA 0.554 55.038 54.840 -0.592 0.000 0.805 113 L CB -0.555 40.977 42.059 -0.879 0.000 0.963 113 L HN 0.038 nan 8.230 nan 0.000 0.459 114 L N 0.123 121.247 121.223 -0.165 0.000 2.013 114 L HA -0.246 4.094 4.340 0.001 0.000 0.212 114 L C 2.084 178.921 176.870 -0.054 0.000 1.073 114 L CA 2.031 56.820 54.840 -0.085 0.000 0.753 114 L CB -0.785 41.237 42.059 -0.060 0.000 0.890 114 L HN 0.348 nan 8.230 nan 0.000 0.432 115 D N -0.743 119.628 120.400 -0.048 0.000 2.088 115 D HA -0.241 4.399 4.640 0.001 0.000 0.191 115 D C 2.173 178.467 176.300 -0.009 0.000 0.992 115 D CA 1.833 55.823 54.000 -0.017 0.000 0.831 115 D CB -0.418 40.381 40.800 -0.002 0.000 0.973 115 D HN 0.330 nan 8.370 nan 0.000 0.447 116 L N 0.597 121.807 121.223 -0.021 0.000 2.079 116 L HA -0.177 4.163 4.340 0.001 0.000 0.210 116 L C 2.412 179.296 176.870 0.024 0.000 1.081 116 L CA 2.113 56.960 54.840 0.012 0.000 0.752 116 L CB -0.573 41.492 42.059 0.010 0.000 0.896 116 L HN 0.166 nan 8.230 nan 0.000 0.433 117 T N -4.925 109.624 114.554 -0.007 0.000 2.985 117 T HA -0.127 4.224 4.350 0.001 0.000 0.266 117 T C 1.946 176.669 174.700 0.039 0.000 1.076 117 T CA 0.905 63.025 62.100 0.034 0.000 1.135 117 T CB -1.224 67.657 68.868 0.021 0.000 0.890 117 T HN 0.420 nan 8.240 nan 0.000 0.480 118 C N 1.890 121.200 119.300 0.016 0.000 2.436 118 C HA -0.076 4.384 4.460 0.001 0.000 0.277 118 C C 2.978 177.987 174.990 0.031 0.000 1.241 118 C CA 0.876 59.906 59.018 0.019 0.000 1.721 118 C CB -1.222 26.519 27.740 0.002 0.000 2.043 118 C HN 0.622 nan 8.230 nan 0.000 0.472 119 Q N -0.042 119.777 119.800 0.031 0.000 2.197 119 Q HA -0.243 4.098 4.340 0.001 0.000 0.211 119 Q C 2.065 178.098 176.000 0.055 0.000 0.993 119 Q CA 2.299 58.126 55.803 0.040 0.000 0.883 119 Q CB -0.521 28.243 28.738 0.043 0.000 0.916 119 Q HN 0.673 nan 8.270 nan 0.000 0.418 120 T N 0.117 114.712 114.554 0.067 0.000 2.851 120 T HA -0.040 4.311 4.350 0.001 0.000 0.262 120 T C 2.033 176.794 174.700 0.103 0.000 1.043 120 T CA 0.950 63.101 62.100 0.086 0.000 1.140 120 T CB -0.027 68.900 68.868 0.098 0.000 0.872 120 T HN 0.052 nan 8.240 nan 0.000 0.446 121 V N 2.050 122.029 119.914 0.107 0.000 2.343 121 V HA -0.169 3.951 4.120 0.001 0.000 0.247 121 V C 2.907 179.076 176.094 0.125 0.000 1.051 121 V CA 1.630 64.017 62.300 0.146 0.000 1.036 121 V CB -1.312 30.587 31.823 0.127 0.000 0.654 121 V HN 0.503 nan 8.190 nan 0.000 0.451 122 A N 0.507 123.369 122.820 0.070 0.000 1.873 122 A HA -0.313 4.007 4.320 0.001 0.000 0.218 122 A C 1.926 179.540 177.584 0.050 0.000 1.193 122 A CA 2.375 54.436 52.037 0.040 0.000 0.629 122 A CB -0.839 18.176 19.000 0.025 0.000 0.826 122 A HN 0.543 nan 8.150 nan 0.000 0.447 123 D N -0.428 120.009 120.400 0.061 0.000 2.309 123 D HA -0.093 4.547 4.640 0.001 0.000 0.212 123 D C 1.846 178.188 176.300 0.070 0.000 0.968 123 D CA 1.128 55.162 54.000 0.057 0.000 0.882 123 D CB -0.346 40.489 40.800 0.057 0.000 0.918 123 D HN 0.608 nan 8.370 nan 0.000 0.503 124 M N -0.423 119.238 119.600 0.102 0.000 2.447 124 M HA -0.010 4.471 4.480 0.001 0.000 0.264 124 M C 1.360 177.722 176.300 0.104 0.000 1.095 124 M CA 0.464 55.844 55.300 0.135 0.000 1.125 124 M CB 0.197 32.935 32.600 0.231 0.000 1.389 124 M HN -0.042 nan 8.290 nan 0.000 0.459 125 I N 0.823 121.422 120.570 0.049 0.000 2.252 125 I HA -0.091 4.079 4.170 0.001 0.000 0.245 125 I C 1.126 177.237 176.117 -0.010 0.000 1.102 125 I CA 1.016 62.299 61.300 -0.029 0.000 1.385 125 I CB -1.194 36.755 38.000 -0.085 0.000 1.064 125 I HN 0.241 nan 8.210 nan 0.000 0.414 126 K N 0.715 121.120 120.400 0.009 0.000 2.202 126 K HA 0.334 4.654 4.320 0.001 0.000 0.264 126 K C 1.192 177.800 176.600 0.013 0.000 1.010 126 K CA 0.544 56.835 56.287 0.007 0.000 0.940 126 K CB 0.390 32.898 32.500 0.014 0.000 0.983 126 K HN 0.316 nan 8.250 nan 0.000 0.475 127 G N 1.242 110.048 108.800 0.010 0.000 2.228 127 G HA2 -0.323 3.637 3.960 0.001 0.000 0.270 127 G HA3 -0.323 3.637 3.960 0.001 0.000 0.270 127 G C 0.064 174.971 174.900 0.012 0.000 0.976 127 G CA 0.612 45.719 45.100 0.013 0.000 0.636 127 G HN 0.537 nan 8.290 nan 0.000 0.542 128 K N 0.744 121.148 120.400 0.007 0.000 2.156 128 K HA 0.574 4.894 4.320 0.001 0.000 0.250 128 K C 0.816 177.415 176.600 -0.001 0.000 0.955 128 K CA 0.077 56.369 56.287 0.009 0.000 0.855 128 K CB 1.309 33.816 32.500 0.012 0.000 1.101 128 K HN 0.266 nan 8.250 nan 0.000 0.434 129 T N -0.987 113.570 114.554 0.004 0.000 2.874 129 T HA 0.221 4.571 4.350 0.001 0.000 0.281 129 T C -1.916 172.781 174.700 -0.006 0.000 0.994 129 T CA -1.705 60.396 62.100 0.001 0.000 1.015 129 T CB 1.102 69.975 68.868 0.009 0.000 1.028 129 T HN 0.194 nan 8.240 nan 0.000 0.523 130 P HA -0.115 nan 4.420 nan 0.000 0.213 130 P C 1.267 178.575 177.300 0.013 0.000 1.176 130 P CA 1.326 64.425 63.100 -0.001 0.000 0.919 130 P CB -0.055 31.652 31.700 0.010 0.000 0.791 131 E N -0.470 119.744 120.200 0.024 0.000 2.273 131 E HA -0.204 4.147 4.350 0.001 0.000 0.198 131 E C 1.800 178.423 176.600 0.039 0.000 1.002 131 E CA 1.276 57.696 56.400 0.034 0.000 0.828 131 E CB -0.589 29.130 29.700 0.031 0.000 0.747 131 E HN 0.538 nan 8.360 nan 0.000 0.491 132 E N -0.061 120.160 120.200 0.034 0.000 2.102 132 E HA 0.008 4.359 4.350 0.001 0.000 0.190 132 E C 2.055 178.693 176.600 0.063 0.000 0.971 132 E CA 0.383 56.812 56.400 0.047 0.000 0.821 132 E CB -0.077 29.647 29.700 0.040 0.000 0.777 132 E HN 0.204 nan 8.360 nan 0.000 0.460 133 I N 2.139 122.722 120.570 0.021 0.000 2.127 133 I HA -0.298 3.872 4.170 0.001 0.000 0.241 133 I C 2.698 178.833 176.117 0.030 0.000 1.075 133 I CA 1.554 62.835 61.300 -0.031 0.000 1.334 133 I CB -0.312 37.597 38.000 -0.151 0.000 1.040 133 I HN 0.088 nan 8.210 nan 0.000 0.405 134 R N -0.056 120.464 120.500 0.033 0.000 2.323 134 R HA -0.006 4.335 4.340 0.001 0.000 0.198 134 R C 1.564 177.930 176.300 0.110 0.000 0.988 134 R CA 0.906 57.054 56.100 0.079 0.000 1.041 134 R CB -0.371 29.959 30.300 0.051 0.000 0.926 134 R HN 0.168 nan 8.270 nan 0.000 0.476 135 T N 0.896 115.517 114.554 0.111 0.000 2.755 135 T HA -0.061 4.290 4.350 0.001 0.000 0.251 135 T C 1.440 176.243 174.700 0.171 0.000 1.044 135 T CA 1.906 64.074 62.100 0.114 0.000 1.154 135 T CB -0.132 68.787 68.868 0.084 0.000 0.866 135 T HN 0.489 nan 8.240 nan 0.000 0.416 136 T N 0.130 114.817 114.554 0.221 0.000 2.969 136 T HA -0.044 4.307 4.350 0.001 0.000 0.271 136 T C 1.139 176.031 174.700 0.320 0.000 1.127 136 T CA 1.041 63.302 62.100 0.269 0.000 1.102 136 T CB -0.399 68.659 68.868 0.316 0.000 0.855 136 T HN 0.357 nan 8.240 nan 0.000 0.536 137 F N 0.408 120.415 119.950 0.095 0.000 2.798 137 F HA 0.327 4.855 4.527 0.001 0.000 0.328 137 F C 0.289 176.158 175.800 0.116 0.000 1.098 137 F CA -0.870 57.204 58.000 0.125 0.000 1.172 137 F CB 0.451 39.477 39.000 0.045 0.000 1.072 137 F HN -0.089 nan 8.300 nan 0.000 0.555 138 N N 2.301 121.126 118.700 0.208 0.000 2.696 138 N HA -0.193 4.548 4.740 0.001 0.000 0.256 138 N C -0.851 174.740 175.510 0.135 0.000 1.031 138 N CA 0.760 53.891 53.050 0.136 0.000 0.730 138 N CB -1.208 37.336 38.487 0.095 0.000 0.894 138 N HN 0.233 nan 8.380 nan 0.000 0.544 139 I N -0.243 120.410 120.570 0.139 0.000 2.412 139 I HA 0.217 4.387 4.170 0.001 0.000 0.296 139 I C 0.926 177.075 176.117 0.054 0.000 0.987 139 I CA -0.712 60.640 61.300 0.088 0.000 1.180 139 I CB 1.894 39.940 38.000 0.076 0.000 1.340 139 I HN -0.098 nan 8.210 nan 0.000 0.455 140 K N 4.833 125.250 120.400 0.028 0.000 2.234 140 K HA 0.132 4.452 4.320 0.001 0.000 0.282 140 K C -0.206 176.393 176.600 -0.002 0.000 1.039 140 K CA -0.498 55.798 56.287 0.015 0.000 0.928 140 K CB 0.813 33.315 32.500 0.004 0.000 1.039 140 K HN 0.479 nan 8.250 nan 0.000 0.470 141 N N 3.427 122.137 118.700 0.018 0.000 2.431 141 N HA -0.067 4.674 4.740 0.001 0.000 0.265 141 N C -0.679 174.818 175.510 -0.021 0.000 1.184 141 N CA 0.024 53.089 53.050 0.024 0.000 0.943 141 N CB 0.588 39.127 38.487 0.086 0.000 1.080 141 N HN 0.459 nan 8.380 nan 0.000 0.477 142 D N 3.139 123.458 120.400 -0.135 0.000 2.755 142 D HA 0.088 4.729 4.640 0.001 0.000 0.257 142 D C -0.470 175.664 176.300 -0.277 0.000 1.291 142 D CA -0.306 53.589 54.000 -0.175 0.000 0.836 142 D CB -1.039 39.629 40.800 -0.220 0.000 1.059 142 D HN 0.225 nan 8.370 nan 0.000 0.486 143 F N 1.511 121.454 119.950 -0.011 0.000 2.404 143 F HA 0.273 4.801 4.527 0.001 0.000 0.339 143 F C 1.575 177.368 175.800 -0.012 0.000 1.105 143 F CA -1.014 56.978 58.000 -0.013 0.000 1.087 143 F CB 1.446 40.436 39.000 -0.017 0.000 1.143 143 F HN -0.189 nan 8.300 nan 0.000 0.491 144 T N 1.554 116.228 114.554 0.199 0.000 2.932 144 T HA 0.082 4.432 4.350 0.001 0.000 0.312 144 T C -1.668 173.091 174.700 0.099 0.000 1.071 144 T CA -1.385 60.784 62.100 0.115 0.000 1.128 144 T CB 0.950 69.860 68.868 0.071 0.000 0.984 144 T HN 0.338 nan 8.240 nan 0.000 0.549 145 P HA -0.338 nan 4.420 nan 0.000 0.230 145 P C 1.255 178.552 177.300 -0.005 0.000 1.124 145 P CA 2.298 65.409 63.100 0.019 0.000 0.985 145 P CB 0.054 31.762 31.700 0.014 0.000 0.774 146 E N -0.281 119.921 120.200 0.004 0.000 2.076 146 E HA -0.173 4.178 4.350 0.001 0.000 0.190 146 E C 1.931 178.508 176.600 -0.037 0.000 0.979 146 E CA 1.029 57.419 56.400 -0.018 0.000 0.807 146 E CB -0.307 29.390 29.700 -0.005 0.000 0.761 146 E HN 0.336 nan 8.360 nan 0.000 0.454 147 E N 0.662 120.865 120.200 0.004 0.000 2.204 147 E HA -0.195 4.155 4.350 0.001 0.000 0.194 147 E C 1.995 178.471 176.600 -0.207 0.000 0.989 147 E CA 1.000 57.391 56.400 -0.015 0.000 0.824 147 E CB -0.116 29.683 29.700 0.165 0.000 0.756 147 E HN 0.387 nan 8.360 nan 0.000 0.477 148 E N 1.406 121.461 120.200 -0.242 0.000 2.208 148 E HA -0.207 4.143 4.350 0.001 0.000 0.193 148 E C 2.096 178.505 176.600 -0.318 0.000 0.988 148 E CA 1.021 57.139 56.400 -0.469 0.000 0.828 148 E CB 0.175 29.722 29.700 -0.254 0.000 0.763 148 E HN 0.413 nan 8.360 nan 0.000 0.478 149 E N 0.439 120.517 120.200 -0.203 0.000 2.122 149 E HA -0.158 4.192 4.350 0.001 0.000 0.190 149 E C 1.774 178.245 176.600 -0.217 0.000 0.977 149 E CA 0.607 56.899 56.400 -0.179 0.000 0.820 149 E CB -0.109 29.513 29.700 -0.129 0.000 0.770 149 E HN 0.164 nan 8.360 nan 0.000 0.462 150 E N 0.718 120.800 120.200 -0.197 0.000 2.130 150 E HA -0.173 4.177 4.350 0.001 0.000 0.196 150 E C 2.273 178.750 176.600 -0.205 0.000 0.998 150 E CA 1.478 57.760 56.400 -0.196 0.000 0.806 150 E CB -0.003 29.618 29.700 -0.133 0.000 0.738 150 E HN 0.248 nan 8.360 nan 0.000 0.459 151 V N 0.845 120.625 119.914 -0.224 0.000 2.346 151 V HA -0.186 3.935 4.120 0.001 0.000 0.244 151 V C 2.505 178.502 176.094 -0.163 0.000 1.037 151 V CA 1.518 63.702 62.300 -0.193 0.000 1.029 151 V CB -0.412 31.232 31.823 -0.299 0.000 0.663 151 V HN 0.158 nan 8.190 nan 0.000 0.454 152 R N -0.141 120.239 120.500 -0.200 0.000 2.171 152 R HA -0.189 4.152 4.340 0.001 0.000 0.226 152 R C 1.981 178.196 176.300 -0.141 0.000 1.113 152 R CA 2.104 58.118 56.100 -0.142 0.000 0.887 152 R CB -0.275 29.942 30.300 -0.138 0.000 0.830 152 R HN 0.360 nan 8.270 nan 0.000 0.432 153 R N -0.640 119.700 120.500 -0.266 0.000 3.587 153 R HA -0.377 3.964 4.340 0.001 0.000 0.556 153 R C 1.468 177.542 176.300 -0.376 0.000 0.241 153 R CA 2.237 58.053 56.100 -0.473 0.000 1.724 153 R CB -1.449 28.320 30.300 -0.886 0.000 0.885 153 R HN 0.605 nan 8.270 nan 0.000 0.613 154 E N -0.183 119.872 120.200 -0.240 0.000 2.200 154 E HA -0.314 4.036 4.350 0.001 0.000 0.211 154 E C 1.669 178.292 176.600 0.038 0.000 1.048 154 E CA 2.296 58.644 56.400 -0.088 0.000 0.851 154 E CB -0.181 29.554 29.700 0.057 0.000 0.747 154 E HN 0.330 nan 8.360 nan 0.000 0.462 155 N N -0.043 118.723 118.700 0.111 0.000 2.109 155 N HA -0.120 4.621 4.740 0.001 0.000 0.188 155 N C 1.768 177.391 175.510 0.190 0.000 1.034 155 N CA 1.080 54.286 53.050 0.259 0.000 0.846 155 N CB -0.278 38.278 38.487 0.115 0.000 1.010 155 N HN 0.216 nan 8.380 nan 0.000 0.425 156 Q N -0.809 119.070 119.800 0.133 0.000 2.016 156 Q HA -0.099 4.241 4.340 0.001 0.000 0.200 156 Q C 1.748 177.923 176.000 0.292 0.000 0.978 156 Q CA 1.234 57.154 55.803 0.195 0.000 0.833 156 Q CB -0.170 28.707 28.738 0.232 0.000 0.895 156 Q HN 0.438 nan 8.270 nan 0.000 0.427 157 W N -0.632 120.620 121.300 -0.080 0.000 2.425 157 W HA 0.046 4.706 4.660 0.001 0.000 0.277 157 W C 1.826 178.232 176.519 -0.188 0.000 1.231 157 W CA 0.904 58.181 57.345 -0.113 0.000 1.248 157 W CB -0.363 29.032 29.460 -0.107 0.000 1.117 157 W HN 0.177 nan 8.180 nan 0.000 0.568 158 A N -3.083 119.677 122.820 -0.100 0.000 2.312 158 A HA 0.322 4.643 4.320 0.001 0.000 0.215 158 A C 1.037 178.289 177.584 -0.553 0.000 1.256 158 A CA 0.081 51.837 52.037 -0.469 0.000 0.966 158 A CB -0.359 18.110 19.000 -0.884 0.000 1.053 158 A HN 0.128 nan 8.150 nan 0.000 0.510 159 F N 0.111 120.098 119.950 0.061 0.000 2.746 159 F HA 0.371 4.898 4.527 0.000 0.000 0.320 159 F C 0.630 176.447 175.800 0.028 0.000 1.097 159 F CA -0.120 57.900 58.000 0.034 0.000 1.195 159 F CB 0.722 39.733 39.000 0.019 0.000 1.056 159 F HN 0.062 nan 8.300 nan 0.000 0.562 160 E N 0.000 120.296 120.200 0.160 0.000 2.725 160 E HA 0.000 4.350 4.350 0.001 0.000 0.291 160 E CA 0.000 56.464 56.400 0.106 0.000 0.976 160 E CB 0.000 29.754 29.700 0.089 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440