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 2vb0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPAFEFAVAM MKRNSSTVKT EYGEFTMLGI YDRWAVLPRH AKPGPTILMN DATA SEQUENCE DQEVGVLDAK ELVDKDGTNL ELTLLKLNRN EKFRDIRGFL AKEEVEVNEA DATA SEQUENCE VLAINTSKFP NMYIPVGQVT EYGFLNLGGT PTKRMLMYNF PTRAGQXGGV DATA SEQUENCE LMSTGKVLGI HVGGNGHQGF SAALLKHYFN DEQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 2.539 3.960 -2.369 0.000 0.244 1 G C 0.000 175.000 174.900 0.167 0.000 0.946 1 G CA 0.000 45.261 45.100 0.269 0.000 0.502 2 P HA 0.159 nan 4.420 nan 0.000 0.222 2 P C 1.920 179.263 177.300 0.072 0.000 1.147 2 P CA 1.867 65.006 63.100 0.065 0.000 0.790 2 P CB 0.047 31.762 31.700 0.026 0.000 0.780 3 A N -0.953 121.888 122.820 0.034 0.000 1.877 3 A HA -0.168 2.730 4.320 -2.369 0.000 0.216 3 A C 1.952 179.530 177.584 -0.009 0.000 1.186 3 A CA 1.273 53.292 52.037 -0.031 0.000 0.620 3 A CB -1.690 17.216 19.000 -0.157 0.000 0.822 3 A HN 0.077 nan 8.150 nan 0.000 0.443 4 F N -0.154 119.790 119.950 -0.009 0.000 2.065 4 F HA -0.223 4.229 4.527 -0.125 0.000 0.298 4 F C 2.424 178.153 175.800 -0.118 0.000 1.112 4 F CA 2.001 59.944 58.000 -0.094 0.000 1.212 4 F CB -0.430 38.490 39.000 -0.134 0.000 0.975 4 F HN 0.344 nan 8.300 nan 0.000 0.476 5 E N -0.175 120.105 120.200 0.133 0.000 2.070 5 E HA -0.306 2.622 4.350 -2.369 0.000 0.197 5 E C 2.130 178.753 176.600 0.039 0.000 1.004 5 E CA 1.705 58.135 56.400 0.050 0.000 0.805 5 E CB -0.383 29.352 29.700 0.059 0.000 0.744 5 E HN 0.390 nan 8.360 nan 0.000 0.451 6 F N 0.806 120.715 119.950 -0.068 0.000 2.134 6 F HA -0.174 2.917 4.527 -2.392 0.000 0.299 6 F C 2.012 177.748 175.800 -0.108 0.000 1.097 6 F CA 1.637 59.569 58.000 -0.114 0.000 1.264 6 F CB -0.535 38.376 39.000 -0.149 0.000 1.001 6 F HN 0.081 nan 8.300 nan 0.000 0.479 7 A N 0.057 122.840 122.820 -0.062 0.000 1.883 7 A HA -0.147 2.751 4.320 -2.369 0.000 0.217 7 A C 2.301 179.876 177.584 -0.015 0.000 1.186 7 A CA 2.178 54.186 52.037 -0.048 0.000 0.624 7 A CB -1.432 17.634 19.000 0.111 0.000 0.822 7 A HN 0.295 nan 8.150 nan 0.000 0.444 8 V N -0.079 119.768 119.914 -0.111 0.000 2.233 8 V HA -0.272 2.426 4.120 -2.369 0.000 0.247 8 V C 3.082 179.146 176.094 -0.050 0.000 1.050 8 V CA 2.096 64.349 62.300 -0.078 0.000 1.010 8 V CB -1.461 30.255 31.823 -0.180 0.000 0.637 8 V HN 0.626 nan 8.190 nan 0.000 0.444 9 A N -0.540 122.205 122.820 -0.125 0.000 1.917 9 A HA -0.320 2.578 4.320 -2.369 0.000 0.219 9 A C 2.179 179.646 177.584 -0.196 0.000 1.182 9 A CA 2.641 54.592 52.037 -0.143 0.000 0.633 9 A CB -0.620 18.283 19.000 -0.161 0.000 0.819 9 A HN 0.479 nan 8.150 nan 0.000 0.448 10 M N -0.751 118.640 119.600 -0.348 0.000 2.080 10 M HA -0.118 2.941 4.480 -2.369 0.000 0.260 10 M C 1.977 178.184 176.300 -0.154 0.000 1.068 10 M CA 1.844 56.929 55.300 -0.358 0.000 1.109 10 M CB -0.598 31.674 32.600 -0.547 0.000 1.342 10 M HN 0.349 nan 8.290 nan 0.000 0.405 11 M N -0.525 119.032 119.600 -0.072 0.000 2.117 11 M HA -0.183 2.875 4.480 -2.369 0.000 0.262 11 M C 2.202 178.509 176.300 0.011 0.000 1.065 11 M CA 1.689 56.985 55.300 -0.006 0.000 1.114 11 M CB -1.497 31.145 32.600 0.070 0.000 1.361 11 M HN 0.341 nan 8.290 nan 0.000 0.408 12 K N 0.097 120.507 120.400 0.017 0.000 2.009 12 K HA -0.225 2.673 4.320 -2.369 0.000 0.210 12 K C 2.277 178.890 176.600 0.023 0.000 1.049 12 K CA 1.732 58.033 56.287 0.023 0.000 0.929 12 K CB -0.003 32.505 32.500 0.014 0.000 0.714 12 K HN -0.043 nan 8.250 nan 0.000 0.440 13 R N 0.501 121.004 120.500 0.005 0.000 2.073 13 R HA -0.005 2.913 4.340 -2.369 0.000 0.229 13 R C 0.857 177.200 176.300 0.071 0.000 1.120 13 R CA 2.088 58.208 56.100 0.033 0.000 0.967 13 R CB -0.083 30.225 30.300 0.014 0.000 0.862 13 R HN 0.302 nan 8.270 nan 0.000 0.436 14 N N -1.462 117.251 118.700 0.022 0.000 2.166 14 N HA 0.084 3.402 4.740 -2.369 0.000 0.213 14 N C -1.019 174.452 175.510 -0.064 0.000 1.222 14 N CA 0.232 53.279 53.050 -0.005 0.000 0.900 14 N CB 1.007 39.452 38.487 -0.071 0.000 1.055 14 N HN 0.153 nan 8.380 nan 0.000 0.515 15 S N -0.063 115.625 115.700 -0.019 0.000 2.593 15 S HA 0.798 3.846 4.470 -2.369 0.000 0.297 15 S C -0.066 174.555 174.600 0.034 0.000 1.112 15 S CA -0.485 57.704 58.200 -0.017 0.000 1.043 15 S CB 1.916 65.102 63.200 -0.024 0.000 1.054 15 S HN 0.106 nan 8.310 nan 0.000 0.516 16 S N 0.751 116.476 115.700 0.041 0.000 2.638 16 S HA 0.668 3.717 4.470 -2.369 0.000 0.274 16 S C -0.907 173.730 174.600 0.063 0.000 1.157 16 S CA -0.892 57.348 58.200 0.066 0.000 0.826 16 S CB 1.059 64.320 63.200 0.103 0.000 1.139 16 S HN 0.728 nan 8.310 nan 0.000 0.474 17 T N 1.560 116.153 114.554 0.064 0.000 2.744 17 T HA 0.617 3.546 4.350 -2.369 0.000 0.291 17 T C -0.705 174.046 174.700 0.085 0.000 0.957 17 T CA -0.373 61.767 62.100 0.068 0.000 1.002 17 T CB 0.892 69.788 68.868 0.046 0.000 0.919 17 T HN 0.569 nan 8.240 nan 0.000 0.468 18 V N 3.953 123.939 119.914 0.120 0.000 2.604 18 V HA 0.518 3.217 4.120 -2.369 0.000 0.305 18 V C -0.062 176.139 176.094 0.179 0.000 1.043 18 V CA -0.909 61.471 62.300 0.133 0.000 0.888 18 V CB 2.090 33.988 31.823 0.126 0.000 0.995 18 V HN 0.706 nan 8.190 nan 0.000 0.429 19 K N 2.615 123.100 120.400 0.140 0.000 2.274 19 K HA 0.691 3.589 4.320 -2.369 0.000 0.262 19 K C -0.112 176.578 176.600 0.150 0.000 0.961 19 K CA -0.348 56.034 56.287 0.158 0.000 0.833 19 K CB 1.647 34.203 32.500 0.092 0.000 1.102 19 K HN 0.933 nan 8.250 nan 0.000 0.436 20 T N 0.034 114.714 114.554 0.209 0.000 2.919 20 T HA 0.277 3.206 4.350 -2.369 0.000 0.282 20 T C 0.709 175.504 174.700 0.159 0.000 1.020 20 T CA -0.617 61.581 62.100 0.164 0.000 0.994 20 T CB 1.180 70.134 68.868 0.143 0.000 1.180 20 T HN 0.492 nan 8.240 nan 0.000 0.566 21 E N -0.497 119.785 120.200 0.136 0.000 2.338 21 E HA 0.034 2.962 4.350 -2.369 0.000 0.197 21 E C 0.696 177.229 176.600 -0.111 0.000 1.007 21 E CA 1.026 57.439 56.400 0.022 0.000 0.849 21 E CB -0.479 29.227 29.700 0.011 0.000 0.774 21 E HN 0.675 nan 8.360 nan 0.000 0.506 22 Y N -0.506 119.877 120.300 0.138 0.000 2.490 22 Y HA 0.322 3.450 4.550 -2.370 0.000 0.281 22 Y C 1.188 177.289 175.900 0.335 0.000 1.174 22 Y CA 0.557 58.786 58.100 0.215 0.000 1.295 22 Y CB 0.604 39.183 38.460 0.199 0.000 1.062 22 Y HN 0.050 nan 8.280 nan 0.000 0.522 23 G N 0.385 109.406 108.800 0.367 0.000 2.334 23 G HA2 0.023 2.561 3.960 -2.369 0.000 0.315 23 G HA3 0.023 2.561 3.960 -2.369 0.000 0.315 23 G C -1.477 173.595 174.900 0.286 0.000 1.284 23 G CA -1.005 44.250 45.100 0.258 0.000 0.985 23 G HN 0.134 nan 8.290 nan 0.000 0.504 24 E N -0.841 119.336 120.200 -0.038 0.000 2.183 24 E HA 0.768 3.697 4.350 -2.369 0.000 0.271 24 E C -1.337 175.100 176.600 -0.271 0.000 0.919 24 E CA -0.801 55.601 56.400 0.004 0.000 0.781 24 E CB 1.987 31.673 29.700 -0.023 0.000 1.140 24 E HN 0.365 nan 8.360 nan 0.000 0.402 25 F N 0.199 120.180 119.950 0.053 0.000 2.613 25 F HA 0.363 3.468 4.527 -2.370 0.000 0.314 25 F C 0.014 175.840 175.800 0.043 0.000 1.075 25 F CA -0.989 57.044 58.000 0.056 0.000 0.945 25 F CB 2.446 41.466 39.000 0.033 0.000 1.310 25 F HN 0.272 nan 8.300 nan 0.000 0.467 26 T N 2.750 117.439 114.554 0.224 0.000 2.856 26 T HA 0.436 3.364 4.350 -2.369 0.000 0.292 26 T C -0.424 174.352 174.700 0.128 0.000 0.980 26 T CA -0.296 61.885 62.100 0.135 0.000 1.091 26 T CB 0.679 69.594 68.868 0.077 0.000 0.936 26 T HN 0.492 nan 8.240 nan 0.000 0.503 27 M N 3.921 123.568 119.600 0.079 0.000 2.294 27 M HA 0.552 3.611 4.480 -2.369 0.000 0.335 27 M C -1.482 174.800 176.300 -0.030 0.000 1.079 27 M CA -1.106 54.216 55.300 0.037 0.000 0.982 27 M CB 1.087 33.716 32.600 0.049 0.000 1.651 27 M HN 0.437 nan 8.290 nan 0.000 0.437 28 L N 5.177 126.362 121.223 -0.064 0.000 2.280 28 L HA 0.633 3.552 4.340 -2.369 0.000 0.287 28 L C -0.003 176.670 176.870 -0.329 0.000 1.023 28 L CA 0.077 54.829 54.840 -0.147 0.000 0.819 28 L CB 1.250 43.260 42.059 -0.081 0.000 1.212 28 L HN 0.755 nan 8.230 nan 0.000 0.420 29 G N 5.270 113.665 108.800 -0.675 0.000 2.378 29 G HA2 0.312 2.850 3.960 -2.369 0.000 0.255 29 G HA3 0.312 2.850 3.960 -2.369 0.000 0.255 29 G C 0.719 175.191 174.900 -0.714 0.000 1.270 29 G CA -0.426 43.718 45.100 -1.593 0.000 0.876 29 G HN 0.647 nan 8.290 nan 0.000 0.521 30 I N 1.368 121.719 120.570 -0.365 0.000 2.685 30 I HA 0.221 2.969 4.170 -2.369 0.000 0.251 30 I C 0.675 176.928 176.117 0.226 0.000 1.102 30 I CA 1.055 62.303 61.300 -0.087 0.000 1.442 30 I CB -0.916 36.974 38.000 -0.183 0.000 1.194 30 I HN 0.697 nan 8.210 nan 0.000 0.448 31 Y N -1.612 118.814 120.300 0.210 0.000 2.662 31 Y HA 0.341 3.468 4.550 -2.370 0.000 0.334 31 Y C 0.166 176.317 175.900 0.418 0.000 1.185 31 Y CA -0.995 57.274 58.100 0.281 0.000 1.074 31 Y CB 0.671 39.240 38.460 0.182 0.000 1.330 31 Y HN 0.066 nan 8.280 nan 0.000 0.458 32 D N 1.276 121.761 120.400 0.142 0.000 4.207 32 D HA -0.280 2.938 4.640 -2.369 0.000 0.160 32 D C 0.313 176.540 176.300 -0.123 0.000 0.724 32 D CA 2.522 56.487 54.000 -0.058 0.000 1.104 32 D CB -0.472 40.194 40.800 -0.223 0.000 0.509 32 D HN 0.901 nan 8.370 nan 0.000 0.475 33 R N -0.300 120.063 120.500 -0.227 0.000 2.659 33 R HA 0.235 3.154 4.340 -2.369 0.000 0.418 33 R C -0.436 175.858 176.300 -0.010 0.000 1.076 33 R CA -0.294 55.666 56.100 -0.233 0.000 1.093 33 R CB -0.637 29.450 30.300 -0.356 0.000 1.400 33 R HN 0.245 nan 8.270 nan 0.000 0.583 34 W N 1.337 122.686 121.300 0.082 0.000 2.351 34 W HA 0.584 3.822 4.660 -2.371 0.000 0.311 34 W C 0.259 176.911 176.519 0.223 0.000 1.168 34 W CA -0.370 57.040 57.345 0.109 0.000 1.200 34 W CB 1.486 30.932 29.460 -0.024 0.000 1.221 34 W HN 0.147 nan 8.180 nan 0.000 0.519 35 A N 2.247 125.352 122.820 0.476 0.000 2.532 35 A HA 0.889 3.787 4.320 -2.369 0.000 0.290 35 A C -1.617 176.112 177.584 0.241 0.000 1.143 35 A CA -0.717 51.436 52.037 0.193 0.000 0.728 35 A CB 1.507 20.578 19.000 0.118 0.000 1.317 35 A HN 0.331 nan 8.150 nan 0.000 0.414 36 V N 0.907 120.903 119.914 0.137 0.000 2.680 36 V HA 0.573 3.271 4.120 -2.369 0.000 0.309 36 V C -0.507 175.618 176.094 0.052 0.000 1.052 36 V CA -0.387 61.998 62.300 0.142 0.000 0.908 36 V CB 1.580 33.546 31.823 0.238 0.000 1.001 36 V HN 0.770 nan 8.190 nan 0.000 0.431 37 L N 4.552 125.777 121.223 0.003 0.000 2.333 37 L HA 0.617 3.536 4.340 -2.369 0.000 0.263 37 L C -2.578 174.223 176.870 -0.114 0.000 1.014 37 L CA -2.124 52.672 54.840 -0.075 0.000 0.820 37 L CB 3.305 45.259 42.059 -0.174 0.000 1.352 37 L HN 0.427 nan 8.230 nan 0.000 0.421 38 P HA 0.143 nan 4.420 nan 0.000 0.271 38 P C -0.012 177.084 177.300 -0.339 0.000 1.218 38 P CA -0.294 62.686 63.100 -0.200 0.000 0.780 38 P CB 0.702 32.272 31.700 -0.217 0.000 0.901 39 R N 2.879 123.258 120.500 -0.202 0.000 2.103 39 R HA -0.225 2.693 4.340 -2.369 0.000 0.242 39 R C 1.930 178.106 176.300 -0.206 0.000 1.142 39 R CA 1.750 57.750 56.100 -0.167 0.000 0.960 39 R CB -0.581 29.676 30.300 -0.071 0.000 0.858 39 R HN 0.676 nan 8.270 nan 0.000 0.439 40 H N -1.426 117.590 119.070 -0.090 0.000 2.563 40 H HA 0.101 3.235 4.556 -2.370 0.000 0.272 40 H C 1.334 176.578 175.328 -0.140 0.000 1.005 40 H CA 0.772 56.776 56.048 -0.072 0.000 1.171 40 H CB -0.028 29.774 29.762 0.066 0.000 1.351 40 H HN 0.344 nan 8.280 nan 0.000 0.602 41 A N 1.687 124.094 122.820 -0.687 0.000 2.119 41 A HA -0.082 2.817 4.320 -2.369 0.000 0.217 41 A C 1.286 178.629 177.584 -0.402 0.000 1.153 41 A CA 0.330 51.763 52.037 -1.007 0.000 0.692 41 A CB -0.342 17.540 19.000 -1.863 0.000 0.799 41 A HN 0.445 nan 8.150 nan 0.000 0.458 42 K N -0.439 119.745 120.400 -0.361 0.000 3.540 42 K HA -0.136 2.762 4.320 -2.369 0.000 0.274 42 K C -2.343 174.174 176.600 -0.139 0.000 0.890 42 K CA 0.517 56.628 56.287 -0.292 0.000 0.701 42 K CB -1.496 30.675 32.500 -0.549 0.000 1.523 42 K HN 0.536 nan 8.250 nan 0.000 0.450 43 P HA -0.006 nan 4.420 nan 0.000 0.267 43 P C 0.651 177.940 177.300 -0.018 0.000 1.205 43 P CA 0.230 63.299 63.100 -0.052 0.000 0.765 43 P CB 1.134 32.793 31.700 -0.067 0.000 0.828 44 G N 3.957 112.767 108.800 0.016 0.000 2.489 44 G HA2 0.203 2.741 3.960 -2.369 0.000 0.271 44 G HA3 0.203 2.741 3.960 -2.369 0.000 0.271 44 G C -1.259 173.646 174.900 0.007 0.000 1.427 44 G CA -0.873 44.238 45.100 0.018 0.000 1.057 44 G HN 0.334 nan 8.290 nan 0.000 0.532 45 P HA 0.007 nan 4.420 nan 0.000 0.226 45 P C 0.543 177.842 177.300 -0.001 0.000 1.146 45 P CA 1.268 64.368 63.100 -0.000 0.000 0.773 45 P CB 0.254 31.955 31.700 0.001 0.000 0.772 46 T N -0.309 114.249 114.554 0.006 0.000 2.933 46 T HA 0.604 3.532 4.350 -2.369 0.000 0.305 46 T C -0.708 174.003 174.700 0.017 0.000 1.092 46 T CA -0.890 61.215 62.100 0.007 0.000 1.008 46 T CB 0.891 69.763 68.868 0.006 0.000 1.102 46 T HN -0.045 nan 8.240 nan 0.000 0.469 47 I N 1.383 121.964 120.570 0.018 0.000 2.957 47 I HA 0.703 3.452 4.170 -2.369 0.000 0.310 47 I C -1.410 174.727 176.117 0.032 0.000 1.063 47 I CA -1.503 59.816 61.300 0.030 0.000 1.033 47 I CB 2.011 40.030 38.000 0.031 0.000 1.230 47 I HN 0.478 nan 8.210 nan 0.000 0.447 48 L N 4.525 125.774 121.223 0.043 0.000 2.270 48 L HA 0.445 3.363 4.340 -2.369 0.000 0.286 48 L C -0.139 176.762 176.870 0.052 0.000 1.059 48 L CA -0.058 54.806 54.840 0.041 0.000 0.839 48 L CB 0.988 43.071 42.059 0.039 0.000 1.221 48 L HN 0.613 nan 8.230 nan 0.000 0.431 49 M N 4.736 124.365 119.600 0.047 0.000 2.066 49 M HA 0.319 3.377 4.480 -2.369 0.000 0.340 49 M C -0.519 175.810 176.300 0.048 0.000 1.053 49 M CA -0.216 55.119 55.300 0.058 0.000 0.983 49 M CB 0.353 32.993 32.600 0.067 0.000 1.520 49 M HN 0.573 nan 8.290 nan 0.000 0.428 50 N N 4.106 122.836 118.700 0.050 0.000 2.681 50 N HA -0.175 3.144 4.740 -2.369 0.000 0.259 50 N C -0.631 174.896 175.510 0.028 0.000 1.066 50 N CA 1.449 54.522 53.050 0.039 0.000 0.717 50 N CB -1.218 37.294 38.487 0.040 0.000 0.885 50 N HN 0.915 nan 8.380 nan 0.000 0.547 51 D N -1.954 118.462 120.400 0.026 0.000 3.018 51 D HA -0.255 2.963 4.640 -2.369 0.000 0.224 51 D C 0.316 176.625 176.300 0.016 0.000 1.185 51 D CA 1.676 55.687 54.000 0.019 0.000 0.858 51 D CB -0.673 40.135 40.800 0.013 0.000 1.112 51 D HN 0.836 nan 8.370 nan 0.000 0.415 52 Q N 0.106 119.917 119.800 0.019 0.000 2.394 52 Q HA 0.371 3.289 4.340 -2.369 0.000 0.273 52 Q C -0.942 175.066 176.000 0.013 0.000 1.089 52 Q CA -0.735 55.075 55.803 0.013 0.000 0.812 52 Q CB 1.939 30.683 28.738 0.010 0.000 1.353 52 Q HN 0.112 nan 8.270 nan 0.000 0.438 53 E N 2.789 122.993 120.200 0.007 0.000 2.089 53 E HA 0.362 3.291 4.350 -2.369 0.000 0.284 53 E C -1.485 175.115 176.600 -0.001 0.000 1.023 53 E CA -0.463 55.940 56.400 0.006 0.000 0.819 53 E CB 0.935 30.638 29.700 0.004 0.000 1.076 53 E HN 0.380 nan 8.360 nan 0.000 0.396 54 V N 3.924 123.838 119.914 0.001 0.000 2.495 54 V HA 0.464 3.163 4.120 -2.369 0.000 0.298 54 V C 0.787 176.874 176.094 -0.012 0.000 1.031 54 V CA -0.711 61.584 62.300 -0.009 0.000 0.871 54 V CB 1.723 33.543 31.823 -0.005 0.000 0.988 54 V HN 0.796 nan 8.190 nan 0.000 0.432 55 G N 2.909 111.694 108.800 -0.025 0.000 2.483 55 G HA2 0.437 2.975 3.960 -2.369 0.000 0.248 55 G HA3 0.437 2.975 3.960 -2.369 0.000 0.248 55 G C -0.526 174.352 174.900 -0.036 0.000 1.248 55 G CA -0.186 44.897 45.100 -0.028 0.000 0.838 55 G HN 0.586 nan 8.290 nan 0.000 0.566 56 V N 3.529 123.425 119.914 -0.030 0.000 2.347 56 V HA 0.190 2.889 4.120 -2.369 0.000 0.280 56 V C 1.054 177.119 176.094 -0.048 0.000 1.021 56 V CA -0.413 61.865 62.300 -0.035 0.000 0.847 56 V CB 1.370 33.185 31.823 -0.014 0.000 0.990 56 V HN 0.726 nan 8.190 nan 0.000 0.444 57 L N 2.141 123.313 121.223 -0.084 0.000 2.375 57 L HA 0.342 3.261 4.340 -2.369 0.000 0.215 57 L C 0.342 177.175 176.870 -0.063 0.000 1.108 57 L CA 0.788 55.575 54.840 -0.088 0.000 0.830 57 L CB 0.202 42.175 42.059 -0.142 0.000 0.959 57 L HN 0.671 nan 8.230 nan 0.000 0.457 58 D N -0.742 119.627 120.400 -0.052 0.000 2.745 58 D HA 0.575 3.793 4.640 -2.369 0.000 0.221 58 D C -1.693 174.657 176.300 0.082 0.000 1.237 58 D CA -0.133 53.878 54.000 0.018 0.000 0.781 58 D CB 1.967 42.788 40.800 0.036 0.000 1.575 58 D HN -0.007 nan 8.370 nan 0.000 0.482 59 A N 2.369 125.249 122.820 0.100 0.000 2.459 59 A HA 0.732 3.631 4.320 -2.369 0.000 0.296 59 A C -1.330 176.294 177.584 0.068 0.000 1.039 59 A CA -0.809 51.283 52.037 0.091 0.000 0.698 59 A CB 1.215 20.232 19.000 0.029 0.000 1.261 59 A HN 0.299 nan 8.150 nan 0.000 0.405 60 K N 2.270 122.702 120.400 0.054 0.000 2.535 60 K HA 0.409 3.308 4.320 -2.369 0.000 0.253 60 K C -0.900 175.658 176.600 -0.070 0.000 0.953 60 K CA -0.316 55.961 56.287 -0.016 0.000 0.863 60 K CB 1.977 34.452 32.500 -0.042 0.000 1.111 60 K HN 0.723 nan 8.250 nan 0.000 0.431 61 E N 3.996 124.150 120.200 -0.076 0.000 2.299 61 E HA 0.057 2.986 4.350 -2.369 0.000 0.272 61 E C -0.312 176.209 176.600 -0.131 0.000 1.043 61 E CA -0.102 56.236 56.400 -0.103 0.000 0.895 61 E CB 0.543 30.192 29.700 -0.085 0.000 1.011 61 E HN 0.347 nan 8.360 nan 0.000 0.432 62 L N 3.245 124.352 121.223 -0.193 0.000 2.350 62 L HA 0.395 3.314 4.340 -2.369 0.000 0.275 62 L C 0.269 177.026 176.870 -0.187 0.000 1.099 62 L CA -0.776 53.912 54.840 -0.254 0.000 0.808 62 L CB 0.926 42.691 42.059 -0.490 0.000 1.149 62 L HN 0.370 nan 8.230 nan 0.000 0.442 63 V N -1.605 118.227 119.914 -0.138 0.000 3.078 63 V HA 0.602 3.301 4.120 -2.369 0.000 0.311 63 V C -0.825 175.253 176.094 -0.026 0.000 1.138 63 V CA -0.954 61.304 62.300 -0.070 0.000 1.007 63 V CB 2.047 33.842 31.823 -0.046 0.000 1.045 63 V HN 0.783 nan 8.190 nan 0.000 0.432 64 D N 1.337 121.744 120.400 0.012 0.000 2.478 64 D HA 0.262 3.480 4.640 -2.369 0.000 0.269 64 D C 0.689 177.010 176.300 0.035 0.000 1.232 64 D CA -0.494 53.539 54.000 0.056 0.000 1.059 64 D CB 0.959 41.804 40.800 0.074 0.000 1.104 64 D HN 0.601 nan 8.370 nan 0.000 0.566 65 K N -1.008 119.415 120.400 0.037 0.000 2.360 65 K HA -0.097 2.801 4.320 -2.369 0.000 0.201 65 K C 0.500 177.104 176.600 0.007 0.000 1.046 65 K CA 1.192 57.490 56.287 0.018 0.000 0.940 65 K CB 0.031 32.538 32.500 0.011 0.000 0.748 65 K HN 0.349 nan 8.250 nan 0.000 0.465 66 D N -1.127 119.278 120.400 0.007 0.000 2.349 66 D HA 0.068 3.287 4.640 -2.369 0.000 0.214 66 D C 1.033 177.330 176.300 -0.004 0.000 1.063 66 D CA 0.666 54.666 54.000 -0.001 0.000 0.847 66 D CB 0.975 41.773 40.800 -0.003 0.000 0.933 66 D HN 0.310 nan 8.370 nan 0.000 0.513 67 G N 1.080 109.878 108.800 -0.004 0.000 2.157 67 G HA2 -0.261 2.278 3.960 -2.369 0.000 0.248 67 G HA3 -0.261 2.278 3.960 -2.369 0.000 0.248 67 G C 0.493 175.386 174.900 -0.012 0.000 0.979 67 G CA 0.340 45.433 45.100 -0.011 0.000 0.650 67 G HN 0.294 nan 8.290 nan 0.000 0.529 68 T N 0.664 115.215 114.554 -0.004 0.000 2.919 68 T HA 0.394 3.323 4.350 -2.369 0.000 0.302 68 T C 0.463 175.161 174.700 -0.004 0.000 1.031 68 T CA 0.091 62.192 62.100 0.001 0.000 1.127 68 T CB 1.349 70.227 68.868 0.017 0.000 0.952 68 T HN 0.453 nan 8.240 nan 0.000 0.540 69 N N 1.692 120.389 118.700 -0.005 0.000 2.454 69 N HA 0.053 3.372 4.740 -2.369 0.000 0.260 69 N C 0.400 175.904 175.510 -0.010 0.000 1.218 69 N CA 0.044 53.084 53.050 -0.017 0.000 0.904 69 N CB 0.167 38.648 38.487 -0.010 0.000 1.065 69 N HN 0.591 nan 8.380 nan 0.000 0.462 70 L N 2.034 123.230 121.223 -0.044 0.000 2.664 70 L HA 0.219 3.138 4.340 -2.369 0.000 0.233 70 L C 0.631 177.477 176.870 -0.039 0.000 1.113 70 L CA 0.049 54.864 54.840 -0.042 0.000 0.896 70 L CB -0.147 41.836 42.059 -0.127 0.000 1.163 70 L HN 0.671 nan 8.230 nan 0.000 0.497 71 E N 0.475 120.649 120.200 -0.043 0.000 3.286 71 E HA -0.215 2.713 4.350 -2.369 0.000 0.292 71 E C -0.666 175.904 176.600 -0.049 0.000 0.928 71 E CA 0.671 57.060 56.400 -0.017 0.000 0.982 71 E CB -1.491 28.228 29.700 0.032 0.000 1.500 71 E HN 0.385 nan 8.360 nan 0.000 0.441 72 L N 0.208 121.366 121.223 -0.110 0.000 2.346 72 L HA 0.599 3.518 4.340 -2.369 0.000 0.276 72 L C 0.081 176.858 176.870 -0.154 0.000 1.006 72 L CA -0.776 53.986 54.840 -0.129 0.000 0.817 72 L CB 2.148 44.105 42.059 -0.170 0.000 1.272 72 L HN -0.093 nan 8.230 nan 0.000 0.421 73 T N 3.351 117.832 114.554 -0.120 0.000 2.771 73 T HA 0.486 3.415 4.350 -2.369 0.000 0.281 73 T C -0.583 174.095 174.700 -0.036 0.000 0.982 73 T CA -0.401 61.641 62.100 -0.097 0.000 0.978 73 T CB 1.780 70.586 68.868 -0.103 0.000 0.930 73 T HN 0.205 nan 8.240 nan 0.000 0.447 74 L N 4.883 126.096 121.223 -0.016 0.000 2.272 74 L HA 0.631 3.550 4.340 -2.369 0.000 0.289 74 L C -1.547 175.478 176.870 0.259 0.000 1.032 74 L CA -0.599 54.302 54.840 0.102 0.000 0.810 74 L CB 0.316 42.334 42.059 -0.070 0.000 1.205 74 L HN 0.460 nan 8.230 nan 0.000 0.422 75 L N 4.913 126.338 121.223 0.338 0.000 2.346 75 L HA 0.576 3.495 4.340 -2.369 0.000 0.274 75 L C -0.168 176.853 176.870 0.252 0.000 1.007 75 L CA -0.429 54.566 54.840 0.258 0.000 0.818 75 L CB 1.481 43.614 42.059 0.124 0.000 1.284 75 L HN 0.496 nan 8.230 nan 0.000 0.424 76 K N 2.783 123.116 120.400 -0.113 0.000 2.213 76 K HA 0.652 3.550 4.320 -2.369 0.000 0.270 76 K C -1.237 175.204 176.600 -0.265 0.000 1.002 76 K CA -0.508 55.452 56.287 -0.546 0.000 0.868 76 K CB 0.854 32.699 32.500 -1.093 0.000 1.093 76 K HN 0.562 nan 8.250 nan 0.000 0.454 77 L N 3.138 124.235 121.223 -0.209 0.000 2.325 77 L HA 0.267 3.186 4.340 -2.369 0.000 0.279 77 L C 0.357 177.126 176.870 -0.170 0.000 1.054 77 L CA -0.932 53.831 54.840 -0.129 0.000 0.804 77 L CB 1.041 43.069 42.059 -0.052 0.000 1.200 77 L HN 0.573 nan 8.230 nan 0.000 0.436 78 N N 4.272 122.898 118.700 -0.123 0.000 2.663 78 N HA 0.216 3.535 4.740 -2.369 0.000 0.250 78 N C -1.063 174.382 175.510 -0.108 0.000 1.129 78 N CA -0.182 52.798 53.050 -0.116 0.000 0.995 78 N CB -0.059 38.378 38.487 -0.085 0.000 1.324 78 N HN 0.620 nan 8.380 nan 0.000 0.512 79 R N 0.894 121.312 120.500 -0.138 0.000 2.634 79 R HA 0.237 3.156 4.340 -2.369 0.000 0.263 79 R C -0.181 176.025 176.300 -0.157 0.000 1.060 79 R CA -0.777 55.242 56.100 -0.135 0.000 0.898 79 R CB 0.262 30.471 30.300 -0.151 0.000 1.253 79 R HN 0.095 nan 8.270 nan 0.000 0.461 80 N N 0.925 119.548 118.700 -0.129 0.000 2.207 80 N HA -0.130 3.189 4.740 -2.369 0.000 0.182 80 N C -0.122 175.302 175.510 -0.143 0.000 1.020 80 N CA 0.938 53.917 53.050 -0.118 0.000 0.858 80 N CB 0.243 38.681 38.487 -0.083 0.000 0.991 80 N HN 0.645 nan 8.380 nan 0.000 0.427 81 E N 0.651 120.755 120.200 -0.160 0.000 2.414 81 E HA -0.015 2.913 4.350 -2.369 0.000 0.263 81 E C -0.791 175.631 176.600 -0.297 0.000 1.000 81 E CA 0.296 56.587 56.400 -0.182 0.000 0.914 81 E CB 0.454 30.056 29.700 -0.163 0.000 0.948 81 E HN 0.180 nan 8.360 nan 0.000 0.444 82 K N 3.662 123.927 120.400 -0.225 0.000 2.206 82 K HA 0.227 3.125 4.320 -2.369 0.000 0.264 82 K C -0.824 175.682 176.600 -0.155 0.000 0.967 82 K CA -0.771 55.376 56.287 -0.233 0.000 0.844 82 K CB 0.872 33.322 32.500 -0.083 0.000 1.099 82 K HN 0.340 nan 8.250 nan 0.000 0.441 83 F N 1.925 121.885 119.950 0.016 0.000 2.553 83 F HA 0.044 3.151 4.527 -2.368 0.000 0.356 83 F C 1.484 177.323 175.800 0.065 0.000 1.142 83 F CA -0.171 57.854 58.000 0.042 0.000 1.322 83 F CB 0.198 39.233 39.000 0.057 0.000 1.126 83 F HN 0.368 nan 8.300 nan 0.000 0.599 84 R N 2.192 122.854 120.500 0.270 0.000 2.585 84 R HA -0.051 2.867 4.340 -2.369 0.000 0.275 84 R C -0.426 176.006 176.300 0.221 0.000 1.018 84 R CA -0.502 55.718 56.100 0.200 0.000 1.072 84 R CB 0.175 30.568 30.300 0.156 0.000 0.953 84 R HN 0.605 nan 8.270 nan 0.000 0.419 85 D N 5.417 125.935 120.400 0.196 0.000 2.346 85 D HA -0.031 3.188 4.640 -2.369 0.000 0.267 85 D C 0.940 177.307 176.300 0.112 0.000 1.320 85 D CA -0.077 54.028 54.000 0.174 0.000 0.951 85 D CB 0.271 41.150 40.800 0.131 0.000 1.079 85 D HN 0.605 nan 8.370 nan 0.000 0.509 86 I N 0.716 121.356 120.570 0.118 0.000 3.891 86 I HA 0.229 2.977 4.170 -2.369 0.000 0.331 86 I C 1.378 177.536 176.117 0.069 0.000 1.406 86 I CA -0.556 60.871 61.300 0.211 0.000 1.139 86 I CB 0.231 38.394 38.000 0.272 0.000 1.056 86 I HN 0.033 nan 8.210 nan 0.000 0.399 87 R N 1.588 122.032 120.500 -0.093 0.000 2.148 87 R HA 0.046 2.964 4.340 -2.369 0.000 0.223 87 R C 2.304 178.505 176.300 -0.165 0.000 1.088 87 R CA 1.193 57.197 56.100 -0.160 0.000 0.985 87 R CB -0.313 29.856 30.300 -0.219 0.000 0.880 87 R HN 0.597 nan 8.270 nan 0.000 0.451 88 G N 0.091 108.719 108.800 -0.288 0.000 2.501 88 G HA2 -0.216 2.323 3.960 -2.369 0.000 0.220 88 G HA3 -0.216 2.323 3.960 -2.369 0.000 0.220 88 G C 0.790 175.477 174.900 -0.355 0.000 1.114 88 G CA 0.470 45.343 45.100 -0.377 0.000 0.757 88 G HN 0.204 nan 8.290 nan 0.000 0.559 89 F N 0.187 120.141 119.950 0.006 0.000 2.765 89 F HA 0.416 3.530 4.527 -2.354 0.000 0.302 89 F C 1.011 176.812 175.800 0.002 0.000 1.111 89 F CA -0.566 57.454 58.000 0.032 0.000 1.359 89 F CB 0.111 39.197 39.000 0.144 0.000 1.097 89 F HN -0.087 nan 8.300 nan 0.000 0.577 90 L N 0.243 121.524 121.223 0.097 0.000 2.307 90 L HA 0.624 3.542 4.340 -2.369 0.000 0.282 90 L C 0.479 177.360 176.870 0.018 0.000 1.051 90 L CA -1.000 53.868 54.840 0.048 0.000 0.804 90 L CB 1.083 43.141 42.059 -0.002 0.000 1.197 90 L HN -0.062 nan 8.230 nan 0.000 0.431 91 A N 3.000 125.831 122.820 0.019 0.000 2.287 91 A HA 0.309 3.208 4.320 -2.369 0.000 0.273 91 A C 0.855 178.435 177.584 -0.007 0.000 1.091 91 A CA -0.315 51.724 52.037 0.004 0.000 0.817 91 A CB 0.524 19.530 19.000 0.010 0.000 1.069 91 A HN 0.876 nan 8.150 nan 0.000 0.492 92 K N -0.264 120.133 120.400 -0.004 0.000 2.296 92 K HA -0.004 2.895 4.320 -2.369 0.000 0.200 92 K C -0.017 176.590 176.600 0.011 0.000 1.048 92 K CA 1.369 57.659 56.287 0.005 0.000 0.966 92 K CB 0.079 32.578 32.500 -0.000 0.000 0.754 92 K HN 0.875 nan 8.250 nan 0.000 0.466 93 E N -0.063 120.141 120.200 0.007 0.000 2.393 93 E HA 0.248 3.177 4.350 -2.369 0.000 0.273 93 E C -1.353 175.261 176.600 0.024 0.000 0.918 93 E CA -1.048 55.362 56.400 0.016 0.000 0.773 93 E CB 0.964 30.673 29.700 0.016 0.000 1.275 93 E HN -0.171 nan 8.360 nan 0.000 0.451 94 E N 0.676 120.900 120.200 0.040 0.000 2.868 94 E HA 0.028 2.957 4.350 -2.369 0.000 0.246 94 E C -0.784 175.841 176.600 0.041 0.000 0.962 94 E CA 0.407 56.839 56.400 0.052 0.000 0.955 94 E CB 0.285 30.027 29.700 0.070 0.000 0.903 94 E HN 0.226 nan 8.360 nan 0.000 0.524 95 V N 4.471 124.408 119.914 0.038 0.000 2.407 95 V HA 0.121 2.820 4.120 -2.369 0.000 0.278 95 V C 0.423 176.536 176.094 0.032 0.000 1.037 95 V CA -0.446 61.869 62.300 0.026 0.000 0.900 95 V CB 1.219 33.051 31.823 0.016 0.000 0.983 95 V HN 0.603 nan 8.190 nan 0.000 0.459 96 E N 3.002 123.218 120.200 0.027 0.000 2.242 96 E HA 0.684 3.613 4.350 -2.369 0.000 0.275 96 E C -1.167 175.440 176.600 0.012 0.000 1.002 96 E CA -0.483 55.934 56.400 0.028 0.000 0.841 96 E CB 2.448 32.167 29.700 0.031 0.000 1.109 96 E HN 0.391 nan 8.360 nan 0.000 0.394 97 V N 2.597 122.518 119.914 0.011 0.000 2.932 97 V HA 0.068 2.767 4.120 -2.369 0.000 0.307 97 V C 0.149 176.241 176.094 -0.004 0.000 1.147 97 V CA -0.509 61.786 62.300 -0.007 0.000 0.951 97 V CB 2.044 33.851 31.823 -0.026 0.000 1.031 97 V HN 0.744 nan 8.190 nan 0.000 0.426 98 N N 2.311 121.005 118.700 -0.009 0.000 2.331 98 N HA 0.078 3.397 4.740 -2.369 0.000 0.180 98 N C -0.184 175.321 175.510 -0.010 0.000 1.019 98 N CA 0.611 53.659 53.050 -0.003 0.000 0.881 98 N CB 0.368 38.853 38.487 -0.004 0.000 0.972 98 N HN 0.631 nan 8.380 nan 0.000 0.435 99 E N -0.165 120.017 120.200 -0.030 0.000 2.378 99 E HA 0.446 3.375 4.350 -2.369 0.000 0.282 99 E C -1.513 175.032 176.600 -0.092 0.000 0.910 99 E CA -0.381 55.989 56.400 -0.049 0.000 0.816 99 E CB 1.937 31.613 29.700 -0.040 0.000 1.359 99 E HN 0.106 nan 8.360 nan 0.000 0.397 100 A N 2.058 124.806 122.820 -0.120 0.000 2.387 100 A HA 0.842 3.741 4.320 -2.369 0.000 0.303 100 A C -0.814 176.623 177.584 -0.245 0.000 1.145 100 A CA -0.612 51.318 52.037 -0.178 0.000 0.801 100 A CB 1.530 20.417 19.000 -0.189 0.000 1.342 100 A HN 0.270 nan 8.150 nan 0.000 0.440 101 V N 0.985 120.738 119.914 -0.268 0.000 2.487 101 V HA 0.456 3.155 4.120 -2.369 0.000 0.298 101 V C -0.909 175.054 176.094 -0.218 0.000 1.028 101 V CA -0.401 61.724 62.300 -0.293 0.000 0.860 101 V CB 1.230 32.807 31.823 -0.410 0.000 0.991 101 V HN 0.772 nan 8.190 nan 0.000 0.427 102 L N 4.772 125.863 121.223 -0.219 0.000 2.282 102 L HA 0.876 3.795 4.340 -2.369 0.000 0.288 102 L C 0.223 176.996 176.870 -0.161 0.000 1.033 102 L CA -0.038 54.660 54.840 -0.236 0.000 0.807 102 L CB 1.183 43.005 42.059 -0.395 0.000 1.209 102 L HN 0.784 nan 8.230 nan 0.000 0.423 103 A N 6.732 129.445 122.820 -0.179 0.000 2.291 103 A HA 0.775 3.673 4.320 -2.369 0.000 0.311 103 A C -0.853 176.564 177.584 -0.279 0.000 1.224 103 A CA -0.386 51.460 52.037 -0.317 0.000 0.821 103 A CB 0.328 19.206 19.000 -0.204 0.000 1.172 103 A HN 0.670 nan 8.150 nan 0.000 0.494 104 I N 2.142 122.521 120.570 -0.318 0.000 2.433 104 I HA 0.356 3.105 4.170 -2.369 0.000 0.292 104 I C 0.300 176.345 176.117 -0.120 0.000 1.001 104 I CA -0.205 61.007 61.300 -0.147 0.000 1.119 104 I CB 2.145 40.100 38.000 -0.075 0.000 1.289 104 I HN 0.798 nan 8.210 nan 0.000 0.438 105 N N 4.748 123.426 118.700 -0.037 0.000 2.765 105 N HA 0.246 3.565 4.740 -2.369 0.000 0.277 105 N C -0.459 175.068 175.510 0.028 0.000 1.750 105 N CA -0.213 52.830 53.050 -0.012 0.000 0.827 105 N CB 0.586 39.060 38.487 -0.021 0.000 1.200 105 N HN 0.804 nan 8.380 nan 0.000 0.494 106 T N -2.081 112.499 114.554 0.043 0.000 2.849 106 T HA 0.285 3.213 4.350 -2.369 0.000 0.272 106 T C 1.350 176.038 174.700 -0.021 0.000 1.046 106 T CA -0.069 62.036 62.100 0.008 0.000 0.983 106 T CB 0.871 69.724 68.868 -0.024 0.000 1.721 106 T HN 0.117 nan 8.240 nan 0.000 0.594 107 S N -1.215 114.446 115.700 -0.065 0.000 2.511 107 S HA 0.226 3.274 4.470 -2.369 0.000 0.214 107 S C 1.598 176.107 174.600 -0.152 0.000 0.997 107 S CA -0.493 57.662 58.200 -0.075 0.000 0.908 107 S CB -0.352 62.814 63.200 -0.057 0.000 0.803 107 S HN 0.618 nan 8.310 nan 0.000 0.504 108 K N 0.610 120.841 120.400 -0.281 0.000 2.007 108 K HA 0.133 3.032 4.320 -2.369 0.000 0.206 108 K C -0.488 175.733 176.600 -0.632 0.000 1.047 108 K CA 1.000 56.936 56.287 -0.585 0.000 0.937 108 K CB -0.118 31.678 32.500 -1.174 0.000 0.718 108 K HN 0.481 nan 8.250 nan 0.000 0.438 109 F N 1.765 121.696 119.950 -0.031 0.000 2.564 109 F HA 0.288 3.396 4.527 -2.364 0.000 0.368 109 F C -2.522 173.251 175.800 -0.045 0.000 1.127 109 F CA -2.617 55.362 58.000 -0.036 0.000 1.170 109 F CB 1.320 40.294 39.000 -0.043 0.000 1.397 109 F HN -0.167 nan 8.300 nan 0.000 0.493 110 P HA 0.091 nan 4.420 nan 0.000 0.287 110 P C -0.066 177.262 177.300 0.047 0.000 1.281 110 P CA -0.280 62.851 63.100 0.052 0.000 0.781 110 P CB 0.878 32.599 31.700 0.035 0.000 0.903 111 N N 2.590 121.294 118.700 0.006 0.000 2.678 111 N HA -0.180 3.138 4.740 -2.369 0.000 0.268 111 N C -0.874 174.629 175.510 -0.011 0.000 1.010 111 N CA 0.962 54.007 53.050 -0.009 0.000 0.784 111 N CB -0.848 37.701 38.487 0.104 0.000 0.905 111 N HN 0.435 nan 8.380 nan 0.000 0.552 112 M N 0.942 120.420 119.600 -0.204 0.000 2.664 112 M HA 0.402 3.461 4.480 -2.369 0.000 0.314 112 M C -0.844 175.190 176.300 -0.442 0.000 1.200 112 M CA -0.608 54.621 55.300 -0.120 0.000 0.916 112 M CB 1.781 34.372 32.600 -0.016 0.000 1.717 112 M HN 0.069 nan 8.290 nan 0.000 0.470 113 Y N 1.407 121.751 120.300 0.073 0.000 2.396 113 Y HA 0.584 3.783 4.550 -2.251 0.000 0.332 113 Y C -0.779 175.209 175.900 0.146 0.000 1.034 113 Y CA -0.681 57.489 58.100 0.116 0.000 1.057 113 Y CB 1.538 40.153 38.460 0.258 0.000 1.220 113 Y HN 0.493 nan 8.280 nan 0.000 0.440 114 I N 5.322 126.002 120.570 0.184 0.000 2.436 114 I HA 0.477 3.226 4.170 -2.369 0.000 0.289 114 I C -2.683 173.485 176.117 0.084 0.000 1.010 114 I CA -2.350 59.035 61.300 0.141 0.000 1.098 114 I CB 2.173 40.239 38.000 0.111 0.000 1.266 114 I HN 0.303 nan 8.210 nan 0.000 0.434 115 P HA 0.106 nan 4.420 nan 0.000 0.287 115 P C 0.562 177.882 177.300 0.034 0.000 1.281 115 P CA -0.312 62.805 63.100 0.028 0.000 0.781 115 P CB 1.264 33.044 31.700 0.133 0.000 0.903 116 V N 0.234 120.131 119.914 -0.028 0.000 3.643 116 V HA 0.434 3.132 4.120 -2.369 0.000 0.280 116 V C 1.004 177.129 176.094 0.052 0.000 1.351 116 V CA 0.742 63.061 62.300 0.033 0.000 1.073 116 V CB -1.003 30.748 31.823 -0.119 0.000 0.863 116 V HN 0.780 nan 8.190 nan 0.000 0.436 117 G N 1.039 109.844 108.800 0.009 0.000 2.547 117 G HA2 -0.388 2.150 3.960 -2.369 0.000 0.271 117 G HA3 -0.388 2.150 3.960 -2.369 0.000 0.271 117 G C -0.041 174.871 174.900 0.020 0.000 1.209 117 G CA 0.514 45.625 45.100 0.019 0.000 0.959 117 G HN 0.935 nan 8.290 nan 0.000 0.563 118 Q N -0.210 119.613 119.800 0.038 0.000 2.247 118 Q HA 0.391 3.309 4.340 -2.369 0.000 0.288 118 Q C 0.006 176.052 176.000 0.076 0.000 1.079 118 Q CA 0.011 55.840 55.803 0.043 0.000 0.932 118 Q CB 0.394 29.156 28.738 0.040 0.000 1.133 118 Q HN 0.639 nan 8.270 nan 0.000 0.377 119 V N 4.917 124.871 119.914 0.067 0.000 2.350 119 V HA 0.304 3.003 4.120 -2.369 0.000 0.276 119 V C 0.022 176.169 176.094 0.089 0.000 1.028 119 V CA -0.501 61.865 62.300 0.111 0.000 0.860 119 V CB 1.639 33.513 31.823 0.085 0.000 0.990 119 V HN 0.798 nan 8.190 nan 0.000 0.453 120 T N 3.878 118.492 114.554 0.099 0.000 2.855 120 T HA 0.271 3.200 4.350 -2.369 0.000 0.281 120 T C 0.047 174.819 174.700 0.119 0.000 1.007 120 T CA -0.497 61.658 62.100 0.093 0.000 1.009 120 T CB 1.329 70.251 68.868 0.090 0.000 0.983 120 T HN 0.636 nan 8.240 nan 0.000 0.455 121 E N 2.530 122.792 120.200 0.103 0.000 1.939 121 E HA -0.028 2.901 4.350 -2.369 0.000 0.259 121 E C -0.184 176.498 176.600 0.138 0.000 1.259 121 E CA 0.196 56.664 56.400 0.114 0.000 0.971 121 E CB 0.209 29.954 29.700 0.076 0.000 1.055 121 E HN 0.665 nan 8.360 nan 0.000 0.420 122 Y N 3.384 123.703 120.300 0.031 0.000 2.365 122 Y HA -0.036 3.093 4.550 -2.368 0.000 0.293 122 Y C 1.412 177.276 175.900 -0.060 0.000 1.119 122 Y CA 1.527 59.629 58.100 0.004 0.000 1.203 122 Y CB 0.432 38.946 38.460 0.091 0.000 1.026 122 Y HN 0.731 nan 8.280 nan 0.000 0.549 123 G N 0.233 109.119 108.800 0.143 0.000 2.603 123 G HA2 -0.332 2.206 3.960 -2.369 0.000 0.245 123 G HA3 -0.332 2.206 3.960 -2.369 0.000 0.245 123 G C -0.134 174.850 174.900 0.140 0.000 1.195 123 G CA -0.183 44.972 45.100 0.091 0.000 0.953 123 G HN 0.710 nan 8.290 nan 0.000 0.566 124 F N 0.541 120.538 119.950 0.078 0.000 2.406 124 F HA 0.870 3.976 4.527 -2.367 0.000 0.327 124 F C 0.002 175.870 175.800 0.115 0.000 1.153 124 F CA -0.538 57.502 58.000 0.067 0.000 1.218 124 F CB 1.167 40.179 39.000 0.019 0.000 1.215 124 F HN 1.046 nan 8.300 nan 0.000 0.570 125 L N 1.852 123.202 121.223 0.212 0.000 2.643 125 L HA 0.354 3.272 4.340 -2.369 0.000 0.256 125 L C -1.776 175.130 176.870 0.061 0.000 0.931 125 L CA -0.412 54.463 54.840 0.058 0.000 0.895 125 L CB 2.091 44.025 42.059 -0.208 0.000 1.430 125 L HN 0.833 nan 8.230 nan 0.000 0.419 126 N N 2.505 121.230 118.700 0.041 0.000 2.422 126 N HA 0.601 3.920 4.740 -2.369 0.000 0.264 126 N C -1.426 174.033 175.510 -0.085 0.000 1.063 126 N CA -0.319 52.732 53.050 0.002 0.000 0.959 126 N CB 0.804 39.306 38.487 0.026 0.000 1.087 126 N HN 0.562 nan 8.380 nan 0.000 0.483 127 L N 3.000 124.172 121.223 -0.086 0.000 2.372 127 L HA 0.515 3.433 4.340 -2.369 0.000 0.274 127 L C 0.523 177.347 176.870 -0.077 0.000 0.988 127 L CA -0.037 54.729 54.840 -0.123 0.000 0.833 127 L CB 1.201 43.170 42.059 -0.150 0.000 1.236 127 L HN 0.662 nan 8.230 nan 0.000 0.410 128 G N 3.376 112.132 108.800 -0.074 0.000 2.305 128 G HA2 -0.077 2.462 3.960 -2.369 0.000 0.287 128 G HA3 -0.077 2.462 3.960 -2.369 0.000 0.287 128 G C 1.010 175.895 174.900 -0.026 0.000 1.036 128 G CA 0.568 45.638 45.100 -0.049 0.000 0.887 128 G HN 2.096 nan 8.290 nan 0.000 0.505 129 G N -2.222 106.564 108.800 -0.023 0.000 2.180 129 G HA2 -0.111 2.427 3.960 -2.369 0.000 0.263 129 G HA3 -0.111 2.427 3.960 -2.369 0.000 0.263 129 G C 0.389 175.284 174.900 -0.008 0.000 0.989 129 G CA 1.206 46.300 45.100 -0.010 0.000 0.692 129 G HN 1.681 nan 8.290 nan 0.000 0.526 130 T N 2.043 116.589 114.554 -0.013 0.000 2.779 130 T HA 0.555 3.484 4.350 -2.369 0.000 0.280 130 T C -2.550 172.150 174.700 -0.000 0.000 0.987 130 T CA -1.063 61.032 62.100 -0.007 0.000 0.966 130 T CB 2.580 71.443 68.868 -0.009 0.000 0.933 130 T HN 0.017 nan 8.240 nan 0.000 0.442 131 P HA 0.359 nan 4.420 nan 0.000 0.271 131 P C -0.759 176.563 177.300 0.036 0.000 1.216 131 P CA -0.268 62.853 63.100 0.034 0.000 0.771 131 P CB 0.512 32.223 31.700 0.019 0.000 0.864 132 T N 2.758 117.349 114.554 0.061 0.000 2.921 132 T HA 0.402 3.331 4.350 -2.369 0.000 0.297 132 T C -0.359 174.398 174.700 0.095 0.000 1.013 132 T CA -0.665 61.464 62.100 0.048 0.000 0.990 132 T CB 1.481 70.350 68.868 0.002 0.000 1.023 132 T HN 0.091 nan 8.240 nan 0.000 0.447 133 K N 1.130 121.585 120.400 0.092 0.000 2.106 133 K HA 0.648 3.546 4.320 -2.369 0.000 0.246 133 K C 0.270 176.944 176.600 0.123 0.000 0.987 133 K CA -0.913 55.449 56.287 0.125 0.000 0.904 133 K CB 0.597 33.164 32.500 0.112 0.000 1.071 133 K HN 0.554 nan 8.250 nan 0.000 0.453 134 R N 0.319 120.904 120.500 0.142 0.000 3.651 134 R HA -0.160 2.758 4.340 -2.369 0.000 0.292 134 R C -0.601 175.787 176.300 0.147 0.000 1.161 134 R CA 0.272 56.459 56.100 0.145 0.000 0.787 134 R CB -1.517 28.880 30.300 0.161 0.000 1.249 134 R HN 0.354 nan 8.270 nan 0.000 0.476 135 M N 1.117 120.810 119.600 0.155 0.000 2.200 135 M HA 0.207 3.266 4.480 -2.369 0.000 0.355 135 M C 0.483 176.900 176.300 0.195 0.000 1.283 135 M CA 0.211 55.612 55.300 0.168 0.000 1.124 135 M CB 0.419 33.113 32.600 0.156 0.000 1.625 135 M HN 0.147 nan 8.290 nan 0.000 0.463 136 L N 5.053 126.374 121.223 0.165 0.000 2.282 136 L HA 0.473 3.391 4.340 -2.369 0.000 0.288 136 L C -0.098 176.765 176.870 -0.012 0.000 1.033 136 L CA -0.704 54.224 54.840 0.146 0.000 0.807 136 L CB 1.303 43.472 42.059 0.184 0.000 1.209 136 L HN 0.700 nan 8.230 nan 0.000 0.423 137 M N 4.611 124.153 119.600 -0.096 0.000 2.528 137 M HA 0.647 3.705 4.480 -2.369 0.000 0.321 137 M C -1.461 174.649 176.300 -0.318 0.000 1.153 137 M CA -0.301 54.647 55.300 -0.587 0.000 0.951 137 M CB 1.672 33.769 32.600 -0.840 0.000 1.705 137 M HN 0.315 nan 8.290 nan 0.000 0.451 138 Y N -0.548 119.569 120.300 -0.305 0.000 2.571 138 Y HA 0.573 3.709 4.550 -2.356 0.000 0.341 138 Y C -1.057 174.782 175.900 -0.101 0.000 1.076 138 Y CA -1.467 56.548 58.100 -0.143 0.000 1.029 138 Y CB 0.723 39.124 38.460 -0.099 0.000 1.308 138 Y HN 0.710 nan 8.280 nan 0.000 0.461 139 N N 2.273 121.047 118.700 0.124 0.000 2.406 139 N HA 0.091 3.410 4.740 -2.369 0.000 0.269 139 N C -1.734 173.921 175.510 0.242 0.000 1.210 139 N CA 0.373 53.491 53.050 0.113 0.000 0.966 139 N CB 0.004 38.542 38.487 0.085 0.000 1.293 139 N HN 0.618 nan 8.380 nan 0.000 0.491 140 F N 4.658 124.624 119.950 0.026 0.000 2.552 140 F HA 0.335 3.435 4.527 -2.378 0.000 0.369 140 F C -2.179 173.637 175.800 0.026 0.000 1.112 140 F CA -2.632 55.409 58.000 0.068 0.000 1.129 140 F CB 1.400 40.490 39.000 0.150 0.000 1.360 140 F HN 0.209 nan 8.300 nan 0.000 0.473 141 P HA 0.008 nan 4.420 nan 0.000 0.250 141 P C 0.104 176.998 177.300 -0.676 0.000 1.198 141 P CA 0.392 63.288 63.100 -0.339 0.000 1.118 141 P CB -0.265 31.289 31.700 -0.244 0.000 1.208 142 T N 2.149 116.423 114.554 -0.467 0.000 2.732 142 T HA 0.509 3.437 4.350 -2.369 0.000 0.287 142 T C 0.341 174.918 174.700 -0.205 0.000 0.993 142 T CA -0.636 61.248 62.100 -0.361 0.000 0.966 142 T CB 1.260 70.218 68.868 0.151 0.000 1.047 142 T HN 0.319 nan 8.240 nan 0.000 0.527 143 R N -1.125 119.381 120.500 0.009 0.000 2.728 143 R HA 0.532 3.451 4.340 -2.369 0.000 0.259 143 R C -1.193 175.230 176.300 0.206 0.000 1.057 143 R CA -0.777 55.378 56.100 0.092 0.000 0.908 143 R CB 1.763 32.125 30.300 0.104 0.000 1.259 143 R HN 0.965 nan 8.270 nan 0.000 0.472 144 A N 0.380 123.302 122.820 0.170 0.000 2.462 144 A HA 0.489 3.388 4.320 -2.369 0.000 0.243 144 A C 1.140 178.843 177.584 0.198 0.000 1.076 144 A CA 1.205 53.334 52.037 0.154 0.000 0.773 144 A CB 0.044 19.088 19.000 0.075 0.000 1.010 144 A HN 1.085 nan 8.150 nan 0.000 0.493 145 G N 0.798 109.683 108.800 0.142 0.000 2.192 145 G HA2 -0.139 2.400 3.960 -2.369 0.000 0.193 145 G HA3 -0.139 2.400 3.960 -2.369 0.000 0.193 145 G C 0.076 175.170 174.900 0.324 0.000 0.999 145 G CA 0.376 45.568 45.100 0.153 0.000 0.659 145 G HN 0.898 nan 8.290 nan 0.000 0.503 149 G N 0.885 109.750 108.800 0.108 0.000 2.163 149 G HA2 0.344 2.883 3.960 -2.369 0.000 0.239 149 G HA3 0.344 2.883 3.960 -2.369 0.000 0.239 149 G C 0.190 175.097 174.900 0.011 0.000 1.148 149 G CA 0.531 45.630 45.100 -0.002 0.000 0.880 149 G HN 0.756 nan 8.290 nan 0.000 0.466 150 V N 4.337 124.229 119.914 -0.037 0.000 2.432 150 V HA 0.240 2.939 4.120 -2.369 0.000 0.271 150 V C 0.448 176.502 176.094 -0.067 0.000 1.046 150 V CA -0.597 61.686 62.300 -0.028 0.000 0.945 150 V CB 1.106 32.910 31.823 -0.032 0.000 0.992 150 V HN 0.672 nan 8.190 nan 0.000 0.471 151 L N 7.118 128.305 121.223 -0.061 0.000 2.275 151 L HA 0.731 3.649 4.340 -2.369 0.000 0.288 151 L C -0.362 176.471 176.870 -0.062 0.000 1.046 151 L CA 0.451 55.212 54.840 -0.132 0.000 0.805 151 L CB 0.994 42.937 42.059 -0.193 0.000 1.193 151 L HN 0.687 nan 8.230 nan 0.000 0.426 152 M N 3.661 123.216 119.600 -0.074 0.000 2.520 152 M HA 0.539 3.597 4.480 -2.369 0.000 0.283 152 M C -0.583 175.677 176.300 -0.067 0.000 1.237 152 M CA -0.431 54.870 55.300 0.002 0.000 0.885 152 M CB 2.619 35.288 32.600 0.115 0.000 1.727 152 M HN 0.768 nan 8.290 nan 0.000 0.468 153 S N -0.625 115.019 115.700 -0.094 0.000 2.874 153 S HA 0.600 3.649 4.470 -2.369 0.000 0.318 153 S C -0.518 173.899 174.600 -0.306 0.000 1.109 153 S CA -0.831 57.274 58.200 -0.158 0.000 0.878 153 S CB 1.348 64.463 63.200 -0.141 0.000 1.307 153 S HN 0.592 nan 8.310 nan 0.000 0.592 154 T N 1.509 115.880 114.554 -0.305 0.000 2.817 154 T HA 0.484 3.412 4.350 -2.369 0.000 0.295 154 T C 1.343 175.655 174.700 -0.648 0.000 0.958 154 T CA 0.862 62.698 62.100 -0.441 0.000 1.157 154 T CB -0.186 68.556 68.868 -0.211 0.000 0.898 154 T HN 1.670 nan 8.240 nan 0.000 0.536 155 G N 3.434 111.446 108.800 -1.313 0.000 2.184 155 G HA2 -0.258 2.281 3.960 -2.369 0.000 0.264 155 G HA3 -0.258 2.281 3.960 -2.369 0.000 0.264 155 G C 0.001 174.496 174.900 -0.675 0.000 0.975 155 G CA 0.083 44.609 45.100 -0.956 0.000 0.642 155 G HN 0.654 nan 8.290 nan 0.000 0.536 156 K N -0.018 119.902 120.400 -0.801 0.000 2.507 156 K HA 0.556 3.455 4.320 -2.369 0.000 0.252 156 K C -0.618 175.983 176.600 0.002 0.000 0.943 156 K CA -0.810 55.352 56.287 -0.208 0.000 0.808 156 K CB 2.995 35.412 32.500 -0.139 0.000 1.142 156 K HN 0.009 nan 8.250 nan 0.000 0.426 157 V N 5.739 125.743 119.914 0.151 0.000 2.348 157 V HA 0.157 2.856 4.120 -2.369 0.000 0.270 157 V C 0.917 177.063 176.094 0.086 0.000 1.037 157 V CA -0.214 62.174 62.300 0.146 0.000 0.872 157 V CB 0.785 32.704 31.823 0.161 0.000 1.002 157 V HN 0.748 nan 8.190 nan 0.000 0.464 158 L N 4.114 125.370 121.223 0.055 0.000 2.286 158 L HA 0.565 3.483 4.340 -2.369 0.000 0.203 158 L C 1.184 178.099 176.870 0.075 0.000 1.068 158 L CA 0.984 55.853 54.840 0.049 0.000 0.811 158 L CB -0.056 42.016 42.059 0.021 0.000 0.989 158 L HN 0.779 nan 8.230 nan 0.000 0.467 159 G N -0.772 108.073 108.800 0.075 0.000 2.427 159 G HA2 0.495 3.033 3.960 -2.369 0.000 0.306 159 G HA3 0.495 3.033 3.960 -2.369 0.000 0.306 159 G C -2.154 172.804 174.900 0.096 0.000 1.280 159 G CA -0.471 44.693 45.100 0.107 0.000 0.837 159 G HN -0.198 nan 8.290 nan 0.000 0.482 160 I N 0.128 120.771 120.570 0.121 0.000 2.465 160 I HA 0.393 3.142 4.170 -2.369 0.000 0.291 160 I C -0.210 176.003 176.117 0.159 0.000 1.014 160 I CA -0.723 60.651 61.300 0.124 0.000 1.093 160 I CB 1.908 39.976 38.000 0.113 0.000 1.267 160 I HN 0.633 nan 8.210 nan 0.000 0.431 161 H N 5.772 124.894 119.070 0.086 0.000 2.819 161 H HA 0.396 3.532 4.556 -2.366 0.000 0.303 161 H C 0.586 176.013 175.328 0.165 0.000 1.058 161 H CA 0.185 56.301 56.048 0.114 0.000 1.471 161 H CB 0.904 30.684 29.762 0.030 0.000 1.480 161 H HN 0.364 nan 8.280 nan 0.000 0.517 162 V N 1.999 121.818 119.914 -0.158 0.000 3.337 162 V HA 0.639 3.337 4.120 -2.369 0.000 0.307 162 V C 0.552 176.712 176.094 0.109 0.000 1.505 162 V CA 0.536 62.917 62.300 0.135 0.000 1.072 162 V CB 0.057 31.971 31.823 0.151 0.000 0.929 162 V HN 0.957 nan 8.190 nan 0.000 0.455 163 G N -1.394 107.290 108.800 -0.193 0.000 2.320 163 G HA2 0.614 3.152 3.960 -2.369 0.000 0.297 163 G HA3 0.614 3.152 3.960 -2.369 0.000 0.297 163 G C -0.577 174.353 174.900 0.049 0.000 1.344 163 G CA 0.251 45.337 45.100 -0.024 0.000 0.851 163 G HN 1.309 nan 8.290 nan 0.000 0.567 164 G N -1.350 107.565 108.800 0.192 0.000 2.608 164 G HA2 0.601 3.139 3.960 -2.369 0.000 0.291 164 G HA3 0.601 3.139 3.960 -2.369 0.000 0.291 164 G C -0.363 174.651 174.900 0.191 0.000 1.425 164 G CA 0.330 45.597 45.100 0.279 0.000 0.787 164 G HN 1.464 nan 8.290 nan 0.000 0.484 165 N N -1.120 117.693 118.700 0.188 0.000 2.235 165 N HA 0.406 3.724 4.740 -2.369 0.000 0.231 165 N C 1.315 176.817 175.510 -0.015 0.000 1.177 165 N CA 0.802 53.918 53.050 0.110 0.000 0.874 165 N CB 1.142 39.736 38.487 0.179 0.000 1.097 165 N HN 1.791 nan 8.380 nan 0.000 0.518 166 G N 0.358 109.111 108.800 -0.077 0.000 2.420 166 G HA2 -0.360 2.179 3.960 -2.369 0.000 0.221 166 G HA3 -0.360 2.179 3.960 -2.369 0.000 0.221 166 G C 0.805 175.461 174.900 -0.407 0.000 1.117 166 G CA 0.473 45.383 45.100 -0.317 0.000 0.657 166 G HN 0.568 nan 8.290 nan 0.000 0.512 167 H N 0.279 119.369 119.070 0.034 0.000 2.788 167 H HA 0.488 3.622 4.556 -2.370 0.000 0.262 167 H C 1.173 176.508 175.328 0.011 0.000 0.968 167 H CA 0.683 56.737 56.048 0.012 0.000 1.218 167 H CB 0.608 30.380 29.762 0.017 0.000 1.443 167 H HN 0.450 nan 8.280 nan 0.000 0.478 168 Q N 0.151 120.012 119.800 0.101 0.000 2.377 168 Q HA 0.539 3.457 4.340 -2.369 0.000 0.271 168 Q C -0.456 175.440 176.000 -0.173 0.000 1.077 168 Q CA -0.957 54.779 55.803 -0.113 0.000 0.820 168 Q CB 2.858 31.396 28.738 -0.332 0.000 1.347 168 Q HN 0.329 nan 8.270 nan 0.000 0.444 169 G N 0.758 109.290 108.800 -0.446 0.000 2.417 169 G HA2 0.724 3.263 3.960 -2.369 0.000 0.334 169 G HA3 0.724 3.263 3.960 -2.369 0.000 0.334 169 G C -1.367 172.554 174.900 -1.630 0.000 1.150 169 G CA -0.330 44.396 45.100 -0.625 0.000 0.923 169 G HN 0.382 nan 8.290 nan 0.000 0.485 170 F N 0.053 119.535 119.950 -0.781 0.000 2.540 170 F HA 0.586 3.694 4.527 -2.365 0.000 0.317 170 F C 0.464 176.025 175.800 -0.397 0.000 1.104 170 F CA -0.673 56.952 58.000 -0.625 0.000 0.913 170 F CB 2.847 41.572 39.000 -0.457 0.000 1.170 170 F HN 0.316 nan 8.300 nan 0.000 0.450 171 S N 1.338 117.070 115.700 0.055 0.000 2.503 171 S HA 0.773 3.821 4.470 -2.369 0.000 0.301 171 S C -0.545 174.134 174.600 0.132 0.000 1.087 171 S CA -0.718 57.573 58.200 0.152 0.000 1.042 171 S CB 1.621 64.993 63.200 0.286 0.000 1.043 171 S HN 0.725 nan 8.310 nan 0.000 0.489 172 A N 2.428 125.317 122.820 0.116 0.000 2.354 172 A HA 0.661 3.560 4.320 -2.369 0.000 0.281 172 A C 0.483 178.160 177.584 0.156 0.000 1.174 172 A CA -0.492 51.619 52.037 0.122 0.000 0.828 172 A CB -0.170 18.885 19.000 0.092 0.000 1.099 172 A HN 1.012 nan 8.150 nan 0.000 0.516 173 A N 2.895 125.817 122.820 0.169 0.000 2.477 173 A HA 0.477 3.375 4.320 -2.369 0.000 0.246 173 A C 0.072 177.794 177.584 0.231 0.000 1.078 173 A CA -0.108 52.030 52.037 0.167 0.000 0.770 173 A CB -0.128 18.954 19.000 0.137 0.000 1.011 173 A HN 0.859 nan 8.150 nan 0.000 0.494 174 L N 3.905 125.246 121.223 0.197 0.000 2.288 174 L HA 0.254 3.172 4.340 -2.369 0.000 0.283 174 L C -0.360 176.588 176.870 0.129 0.000 1.072 174 L CA -0.052 54.955 54.840 0.279 0.000 0.862 174 L CB 0.036 42.242 42.059 0.245 0.000 1.245 174 L HN 0.587 nan 8.230 nan 0.000 0.432 175 L N 2.975 124.110 121.223 -0.147 0.000 2.357 175 L HA 0.266 3.184 4.340 -2.369 0.000 0.273 175 L C 1.491 178.176 176.870 -0.310 0.000 1.080 175 L CA -0.443 54.148 54.840 -0.415 0.000 0.803 175 L CB 1.585 43.208 42.059 -0.727 0.000 1.174 175 L HN 0.568 nan 8.230 nan 0.000 0.443 176 K N 0.979 121.301 120.400 -0.130 0.000 2.044 176 K HA -0.217 2.682 4.320 -2.369 0.000 0.210 176 K C 1.924 178.514 176.600 -0.016 0.000 1.049 176 K CA 1.881 58.159 56.287 -0.016 0.000 0.927 176 K CB -0.094 32.401 32.500 -0.008 0.000 0.713 176 K HN 0.714 nan 8.250 nan 0.000 0.443 177 H N -1.646 117.340 119.070 -0.140 0.000 2.555 177 H HA -0.072 3.063 4.556 -2.369 0.000 0.269 177 H C 0.934 176.206 175.328 -0.094 0.000 0.988 177 H CA 0.560 56.541 56.048 -0.111 0.000 1.178 177 H CB -0.196 29.498 29.762 -0.113 0.000 1.373 177 H HN 0.211 nan 8.280 nan 0.000 0.588 178 Y N 0.277 120.205 120.300 -0.619 0.000 2.574 178 Y HA -0.027 3.100 4.550 -2.370 0.000 0.294 178 Y C 0.753 176.158 175.900 -0.825 0.000 1.142 178 Y CA 0.347 57.972 58.100 -0.792 0.000 1.314 178 Y CB -0.377 37.419 38.460 -1.107 0.000 0.991 178 Y HN 0.178 nan 8.280 nan 0.000 0.555 179 F N -1.965 117.930 119.950 -0.091 0.000 2.772 179 F HA 0.222 3.329 4.527 -2.367 0.000 0.316 179 F C 1.326 176.975 175.800 -0.252 0.000 1.114 179 F CA -0.547 57.352 58.000 -0.168 0.000 1.191 179 F CB 0.017 38.921 39.000 -0.160 0.000 1.065 179 F HN -0.144 nan 8.300 nan 0.000 0.534 180 N N 0.151 118.823 118.700 -0.046 0.000 2.148 180 N HA -0.076 3.243 4.740 -2.369 0.000 0.186 180 N C -0.124 175.381 175.510 -0.009 0.000 1.031 180 N CA 0.911 53.934 53.050 -0.045 0.000 0.848 180 N CB -0.449 38.032 38.487 -0.010 0.000 1.005 180 N HN 0.076 nan 8.380 nan 0.000 0.427 181 D N 2.785 123.163 120.400 -0.038 0.000 3.167 181 D HA -0.065 3.154 4.640 -2.369 0.000 0.232 181 D C 1.178 177.519 176.300 0.069 0.000 1.231 181 D CA 0.949 54.943 54.000 -0.011 0.000 0.845 181 D CB 0.007 40.767 40.800 -0.067 0.000 1.157 181 D HN 0.248 nan 8.370 nan 0.000 0.576 182 E N 1.333 121.590 120.200 0.096 0.000 3.180 182 E HA -0.295 2.634 4.350 -2.369 0.000 0.321 182 E C -0.480 176.245 176.600 0.209 0.000 1.452 182 E CA 1.960 58.441 56.400 0.134 0.000 1.710 182 E CB -0.398 29.379 29.700 0.128 0.000 1.867 182 E HN 0.690 nan 8.360 nan 0.000 0.513 183 Q N 0.000 119.946 119.800 0.243 0.000 2.315 183 Q HA 0.000 2.919 4.340 -2.369 0.000 0.214 183 Q CA 0.000 55.958 55.803 0.259 0.000 1.022 183 Q CB 0.000 28.851 28.738 0.189 0.000 1.108 183 Q HN 0.000 nan 8.270 nan 0.000 0.481