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 2qsd_1_F DATA FIRST_RESID 5 DATA SEQUENCE DNKLFLVYVG GTAPGANIEL HDIRFVVGPS XEETYPAIRK GWFGTQKGLH DATA SEQUENCE LDSFVHLHHV DGYRIHLTSE AXXXPEEKRL YFVNFGXXXX XXXXXXYHDF DATA SEQUENCE TVVVADSPQS AKQLARAQFS XXXXXXXXXX XXXXXXXVDD CLCVDLVDNH DATA SEQUENCE YVTLEFDGEQ QPLVPDWKGY QPLPEG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.273 176.300 -0.044 0.000 2.045 5 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 5 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 6 N N 1.187 119.850 118.700 -0.062 0.000 2.525 6 N HA 0.323 5.063 4.740 -0.000 0.000 0.271 6 N C -0.168 175.257 175.510 -0.141 0.000 1.194 6 N CA 0.080 53.056 53.050 -0.123 0.000 0.964 6 N CB 1.477 39.817 38.487 -0.245 0.000 1.126 6 N HN 0.064 nan 8.380 nan 0.000 0.452 7 K N 1.126 121.410 120.400 -0.193 0.000 2.318 7 K HA 0.434 4.754 4.320 -0.000 0.000 0.249 7 K C -1.335 175.070 176.600 -0.324 0.000 0.942 7 K CA -0.939 55.139 56.287 -0.349 0.000 0.808 7 K CB 1.954 33.925 32.500 -0.881 0.000 1.189 7 K HN 0.220 nan 8.250 nan 0.000 0.428 8 L N 3.057 124.163 121.223 -0.196 0.000 2.264 8 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 8 L C -1.589 175.200 176.870 -0.135 0.000 1.044 8 L CA 0.104 54.902 54.840 -0.070 0.000 0.807 8 L CB 0.030 42.115 42.059 0.043 0.000 1.192 8 L HN 0.418 nan 8.230 nan 0.000 0.425 9 F N 5.392 125.438 119.950 0.160 0.000 2.458 9 F HA 0.461 4.988 4.527 -0.000 0.000 0.336 9 F C -0.145 175.693 175.800 0.065 0.000 1.114 9 F CA -0.627 57.466 58.000 0.155 0.000 0.987 9 F CB 1.662 40.696 39.000 0.056 0.000 1.130 9 F HN 0.343 nan 8.300 nan 0.000 0.458 10 L N 4.857 126.201 121.223 0.201 0.000 2.264 10 L HA 0.704 5.044 4.340 -0.000 0.000 0.289 10 L C -1.318 175.582 176.870 0.050 0.000 1.044 10 L CA -0.445 54.276 54.840 -0.199 0.000 0.807 10 L CB 0.671 42.577 42.059 -0.256 0.000 1.192 10 L HN 0.408 nan 8.230 nan 0.000 0.425 11 V N 5.243 125.126 119.914 -0.053 0.000 2.448 11 V HA 0.266 4.386 4.120 -0.000 0.000 0.295 11 V C -0.980 175.183 176.094 0.115 0.000 1.025 11 V CA -0.600 61.783 62.300 0.139 0.000 0.859 11 V CB 1.552 33.424 31.823 0.081 0.000 0.988 11 V HN 0.574 nan 8.190 nan 0.000 0.431 12 Y N 4.793 125.161 120.300 0.113 0.000 2.367 12 Y HA 0.693 5.243 4.550 -0.000 0.000 0.342 12 Y C -0.376 175.598 175.900 0.124 0.000 0.979 12 Y CA -0.400 57.758 58.100 0.098 0.000 1.161 12 Y CB 1.503 40.078 38.460 0.192 0.000 1.155 12 Y HN 0.432 nan 8.280 nan 0.000 0.503 13 V N 5.318 125.081 119.914 -0.252 0.000 2.823 13 V HA 0.912 5.032 4.120 -0.000 0.000 0.312 13 V C -0.313 175.461 176.094 -0.534 0.000 1.072 13 V CA -0.254 61.843 62.300 -0.337 0.000 0.937 13 V CB 2.111 33.766 31.823 -0.279 0.000 1.013 13 V HN 0.940 nan 8.190 nan 0.000 0.430 14 G N 1.739 110.031 108.800 -0.847 0.000 2.612 14 G HA2 0.862 4.822 3.960 -0.000 0.000 0.298 14 G HA3 0.862 4.822 3.960 -0.000 0.000 0.298 14 G C -0.494 173.532 174.900 -1.458 0.000 1.336 14 G CA -0.084 44.411 45.100 -1.008 0.000 0.953 14 G HN 1.409 nan 8.290 nan 0.000 0.482 15 G N -1.419 106.886 108.800 -0.826 0.000 2.325 15 G HA2 0.584 4.544 3.960 -0.000 0.000 0.295 15 G HA3 0.584 4.544 3.960 -0.000 0.000 0.295 15 G C -0.905 174.010 174.900 0.024 0.000 1.274 15 G CA 0.402 45.243 45.100 -0.432 0.000 0.857 15 G HN 1.024 nan 8.290 nan 0.000 0.499 16 T N -1.236 113.380 114.554 0.105 0.000 2.936 16 T HA 0.841 5.191 4.350 -0.000 0.000 0.282 16 T C -0.142 174.600 174.700 0.071 0.000 1.003 16 T CA 0.667 62.828 62.100 0.101 0.000 1.005 16 T CB 1.248 70.152 68.868 0.060 0.000 1.097 16 T HN 2.028 nan 8.240 nan 0.000 0.532 17 A N 2.600 125.427 122.820 0.012 0.000 2.549 17 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 17 A C -2.995 174.591 177.584 0.002 0.000 1.061 17 A CA -1.618 50.387 52.037 -0.053 0.000 0.690 17 A CB 1.076 20.038 19.000 -0.063 0.000 1.287 17 A HN 0.647 nan 8.150 nan 0.000 0.402 18 P HA 0.360 nan 4.420 nan 0.000 0.263 18 P C 1.078 178.390 177.300 0.020 0.000 1.195 18 P CA 1.939 65.043 63.100 0.007 0.000 0.762 18 P CB 0.757 32.457 31.700 -0.001 0.000 0.799 19 G N 2.041 110.854 108.800 0.022 0.000 2.258 19 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.233 19 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.233 19 G C 0.406 175.327 174.900 0.034 0.000 1.006 19 G CA -0.018 45.098 45.100 0.026 0.000 0.620 19 G HN 0.862 nan 8.290 nan 0.000 0.511 20 A N 0.232 123.078 122.820 0.044 0.000 2.354 20 A HA 0.672 4.992 4.320 -0.000 0.000 0.269 20 A C 1.161 178.775 177.584 0.050 0.000 1.109 20 A CA 0.550 52.620 52.037 0.056 0.000 0.800 20 A CB 0.348 19.394 19.000 0.077 0.000 1.045 20 A HN 0.227 nan 8.150 nan 0.000 0.489 21 N N 0.363 119.094 118.700 0.052 0.000 2.368 21 N HA 0.064 4.804 4.740 -0.000 0.000 0.176 21 N C 0.696 176.239 175.510 0.056 0.000 1.021 21 N CA 1.229 54.308 53.050 0.048 0.000 0.888 21 N CB -0.202 38.311 38.487 0.044 0.000 0.995 21 N HN 0.840 nan 8.380 nan 0.000 0.437 22 I N -1.699 118.913 120.570 0.069 0.000 3.023 22 I HA 0.476 4.645 4.170 -0.000 0.000 0.312 22 I C -0.006 176.159 176.117 0.081 0.000 1.056 22 I CA -1.099 60.248 61.300 0.080 0.000 1.033 22 I CB 1.482 39.541 38.000 0.097 0.000 1.233 22 I HN -0.312 nan 8.210 nan 0.000 0.462 23 E N 1.971 122.218 120.200 0.079 0.000 2.384 23 E HA 0.360 4.710 4.350 -0.000 0.000 0.266 23 E C -1.185 175.378 176.600 -0.063 0.000 1.012 23 E CA 0.070 56.483 56.400 0.022 0.000 0.901 23 E CB 0.648 30.381 29.700 0.054 0.000 0.967 23 E HN 0.487 nan 8.360 nan 0.000 0.435 24 L N 3.571 124.742 121.223 -0.087 0.000 2.332 24 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 24 L C -0.511 176.209 176.870 -0.250 0.000 1.016 24 L CA -0.939 53.903 54.840 0.004 0.000 0.809 24 L CB 1.431 43.668 42.059 0.296 0.000 1.280 24 L HN 0.625 nan 8.230 nan 0.000 0.447 25 H N -0.938 118.295 119.070 0.270 0.000 2.806 25 H HA 0.565 5.121 4.556 -0.000 0.000 0.367 25 H C -1.406 174.054 175.328 0.220 0.000 1.136 25 H CA -0.697 55.406 56.048 0.092 0.000 1.178 25 H CB 2.163 31.840 29.762 -0.142 0.000 1.718 25 H HN 0.416 nan 8.280 nan 0.000 0.540 26 D N 0.836 121.416 120.400 0.300 0.000 2.581 26 D HA 0.348 4.988 4.640 -0.000 0.000 0.232 26 D C -0.841 175.542 176.300 0.137 0.000 1.143 26 D CA -0.598 53.564 54.000 0.271 0.000 0.881 26 D CB 1.922 42.953 40.800 0.384 0.000 1.500 26 D HN 0.336 nan 8.370 nan 0.000 0.458 27 I N 2.782 123.383 120.570 0.052 0.000 2.336 27 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 27 I C 0.072 176.037 176.117 -0.253 0.000 0.991 27 I CA -0.620 60.580 61.300 -0.168 0.000 1.227 27 I CB 0.908 38.612 38.000 -0.494 0.000 1.366 27 I HN 0.157 nan 8.210 nan 0.000 0.466 28 R N 5.636 125.990 120.500 -0.244 0.000 2.711 28 R HA 0.548 4.888 4.340 -0.000 0.000 0.284 28 R C -1.182 174.917 176.300 -0.336 0.000 0.968 28 R CA -0.860 55.138 56.100 -0.170 0.000 0.924 28 R CB 1.533 31.825 30.300 -0.014 0.000 1.162 28 R HN 0.261 nan 8.270 nan 0.000 0.465 29 F N 1.452 121.352 119.950 -0.082 0.000 2.415 29 F HA 0.445 4.972 4.527 -0.000 0.000 0.348 29 F C 0.548 176.359 175.800 0.018 0.000 1.119 29 F CA -0.633 57.345 58.000 -0.036 0.000 1.069 29 F CB 1.600 40.552 39.000 -0.078 0.000 1.124 29 F HN 0.170 nan 8.300 nan 0.000 0.472 30 V N 1.162 121.202 119.914 0.211 0.000 3.078 30 V HA 0.859 4.979 4.120 -0.000 0.000 0.311 30 V C -1.257 174.961 176.094 0.207 0.000 1.138 30 V CA -1.003 61.399 62.300 0.169 0.000 1.007 30 V CB 1.785 33.671 31.823 0.105 0.000 1.045 30 V HN 0.374 nan 8.190 nan 0.000 0.432 31 V N 1.706 121.702 119.914 0.137 0.000 2.577 31 V HA 1.006 5.126 4.120 -0.000 0.000 0.303 31 V C 0.514 176.629 176.094 0.036 0.000 1.042 31 V CA 0.651 62.988 62.300 0.061 0.000 0.872 31 V CB 1.231 33.009 31.823 -0.075 0.000 0.998 31 V HN 1.586 nan 8.190 nan 0.000 0.423 32 G N 4.768 113.607 108.800 0.065 0.000 2.506 32 G HA2 0.545 4.505 3.960 -0.000 0.000 0.292 32 G HA3 0.545 4.505 3.960 -0.000 0.000 0.292 32 G C -2.972 171.957 174.900 0.049 0.000 1.425 32 G CA -0.612 44.502 45.100 0.023 0.000 0.788 32 G HN 0.388 nan 8.290 nan 0.000 0.490 33 P HA 0.112 nan 4.420 nan 0.000 0.229 33 P C 0.763 178.066 177.300 0.005 0.000 1.160 33 P CA 1.220 64.311 63.100 -0.015 0.000 0.777 33 P CB 0.408 32.089 31.700 -0.032 0.000 0.814 37 E N 1.031 120.922 120.200 -0.515 0.000 2.418 37 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 37 E C 1.630 178.094 176.600 -0.227 0.000 1.026 37 E CA 1.539 57.764 56.400 -0.292 0.000 0.862 37 E CB 0.100 29.692 29.700 -0.181 0.000 0.799 37 E HN 0.257 nan 8.360 nan 0.000 0.518 38 T N -2.209 112.158 114.554 -0.310 0.000 3.081 38 T HA -0.021 4.329 4.350 -0.000 0.000 0.250 38 T C 1.337 176.019 174.700 -0.029 0.000 1.100 38 T CA -0.106 61.901 62.100 -0.155 0.000 1.038 38 T CB -0.152 68.604 68.868 -0.186 0.000 0.962 38 T HN 0.022 nan 8.240 nan 0.000 0.516 39 Y N 2.690 122.896 120.300 -0.157 0.000 2.081 39 Y HA 0.049 4.599 4.550 -0.000 0.000 0.280 39 Y C -0.345 175.500 175.900 -0.092 0.000 1.163 39 Y CA 0.314 58.330 58.100 -0.140 0.000 1.135 39 Y CB -2.160 36.213 38.460 -0.145 0.000 0.970 39 Y HN 0.315 nan 8.280 nan 0.000 0.498 40 P HA -0.173 nan 4.420 nan 0.000 0.216 40 P C 1.517 178.840 177.300 0.039 0.000 1.153 40 P CA 2.501 65.628 63.100 0.045 0.000 0.858 40 P CB -0.159 31.557 31.700 0.027 0.000 0.789 41 A N -1.192 121.652 122.820 0.039 0.000 1.968 41 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 41 A C 2.182 179.796 177.584 0.050 0.000 1.169 41 A CA 1.106 53.169 52.037 0.043 0.000 0.638 41 A CB -1.466 17.562 19.000 0.045 0.000 0.812 41 A HN 0.116 nan 8.150 nan 0.000 0.446 42 I N -0.710 119.885 120.570 0.043 0.000 2.202 42 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 42 I C 2.715 178.857 176.117 0.041 0.000 1.091 42 I CA 1.159 62.475 61.300 0.027 0.000 1.368 42 I CB -0.321 37.670 38.000 -0.015 0.000 1.058 42 I HN 0.290 nan 8.210 nan 0.000 0.410 43 R N 1.229 121.739 120.500 0.017 0.000 2.091 43 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 43 R C 2.251 178.606 176.300 0.093 0.000 1.136 43 R CA 1.773 57.895 56.100 0.037 0.000 0.959 43 R CB -0.492 29.807 30.300 -0.001 0.000 0.856 43 R HN 0.456 nan 8.270 nan 0.000 0.437 44 K N 0.225 120.666 120.400 0.068 0.000 2.296 44 K HA -0.006 4.314 4.320 -0.000 0.000 0.200 44 K C 1.882 178.527 176.600 0.074 0.000 1.048 44 K CA 1.424 57.747 56.287 0.060 0.000 0.966 44 K CB 0.072 32.596 32.500 0.039 0.000 0.754 44 K HN 0.137 nan 8.250 nan 0.000 0.466 45 G N 0.679 109.540 108.800 0.101 0.000 2.603 45 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.214 45 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.214 45 G C -0.180 174.826 174.900 0.177 0.000 1.140 45 G CA -0.500 44.669 45.100 0.114 0.000 0.800 45 G HN 0.434 nan 8.290 nan 0.000 0.533 46 W N 2.605 123.896 121.300 -0.015 0.000 2.381 46 W HA 0.224 4.884 4.660 -0.000 0.000 0.321 46 W C 0.884 177.378 176.519 -0.043 0.000 1.407 46 W CA -0.976 56.340 57.345 -0.048 0.000 1.274 46 W CB 0.288 29.655 29.460 -0.154 0.000 1.310 46 W HN 0.198 nan 8.180 nan 0.000 0.551 47 F N 4.524 124.015 119.950 -0.764 0.000 2.367 47 F HA 0.248 4.775 4.527 -0.000 0.000 0.298 47 F C 1.069 176.383 175.800 -0.809 0.000 1.094 47 F CA 0.686 58.293 58.000 -0.655 0.000 1.409 47 F CB -0.865 37.820 39.000 -0.526 0.000 1.064 47 F HN 0.129 nan 8.300 nan 0.000 0.528 48 G N 0.185 107.417 108.800 -2.613 0.000 2.630 48 G HA2 0.348 4.307 3.960 -0.000 0.000 0.223 48 G HA3 0.348 4.307 3.960 -0.000 0.000 0.223 48 G C -0.723 173.895 174.900 -0.470 0.000 1.434 48 G CA -0.360 43.774 45.100 -1.609 0.000 1.057 48 G HN 0.129 nan 8.290 nan 0.000 0.570 49 T N 1.117 115.638 114.554 -0.054 0.000 2.870 49 T HA 0.131 4.481 4.350 -0.000 0.000 0.300 49 T C 1.366 176.195 174.700 0.214 0.000 0.989 49 T CA -0.170 61.972 62.100 0.070 0.000 1.139 49 T CB 1.409 70.302 68.868 0.040 0.000 0.920 49 T HN 0.360 nan 8.240 nan 0.000 0.537 50 Q N 1.881 121.747 119.800 0.110 0.000 2.123 50 Q HA -0.014 4.326 4.340 -0.000 0.000 0.199 50 Q C 1.014 176.994 176.000 -0.033 0.000 0.966 50 Q CA 0.932 56.770 55.803 0.060 0.000 0.845 50 Q CB -0.059 28.698 28.738 0.032 0.000 0.907 50 Q HN 0.574 nan 8.270 nan 0.000 0.439 51 K N 0.134 120.525 120.400 -0.016 0.000 2.412 51 K HA 0.153 4.473 4.320 -0.000 0.000 0.284 51 K C 0.409 176.985 176.600 -0.041 0.000 1.046 51 K CA 0.869 57.138 56.287 -0.031 0.000 0.999 51 K CB 0.014 32.506 32.500 -0.012 0.000 0.941 51 K HN 0.339 nan 8.250 nan 0.000 0.474 52 G N 3.261 112.024 108.800 -0.062 0.000 2.157 52 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.239 52 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.239 52 G C -0.209 174.630 174.900 -0.102 0.000 0.982 52 G CA 0.010 45.089 45.100 -0.035 0.000 0.650 52 G HN 0.594 nan 8.290 nan 0.000 0.527 53 L N 2.256 123.313 121.223 -0.276 0.000 2.499 53 L HA 0.589 4.929 4.340 -0.000 0.000 0.273 53 L C 0.527 177.109 176.870 -0.479 0.000 1.195 53 L CA 0.003 54.499 54.840 -0.572 0.000 0.882 53 L CB -0.141 41.513 42.059 -0.675 0.000 1.133 53 L HN 0.546 nan 8.230 nan 0.000 0.483 54 H N 2.587 121.322 119.070 -0.558 0.000 2.851 54 H HA 0.595 5.151 4.556 -0.000 0.000 0.372 54 H C -1.155 173.927 175.328 -0.410 0.000 1.158 54 H CA -1.305 54.422 56.048 -0.534 0.000 1.159 54 H CB 0.784 30.076 29.762 -0.783 0.000 1.757 54 H HN 0.553 nan 8.280 nan 0.000 0.546 55 L N 2.125 123.249 121.223 -0.164 0.000 2.360 55 L HA 0.162 4.502 4.340 -0.000 0.000 0.276 55 L C 0.021 177.091 176.870 0.332 0.000 1.121 55 L CA 0.492 55.363 54.840 0.052 0.000 0.845 55 L CB 0.628 42.723 42.059 0.059 0.000 1.143 55 L HN 0.808 nan 8.230 nan 0.000 0.452 56 D N 0.159 120.789 120.400 0.383 0.000 2.525 56 D HA 0.145 4.785 4.640 -0.000 0.000 0.248 56 D C 0.075 176.613 176.300 0.396 0.000 1.000 56 D CA 0.778 55.026 54.000 0.414 0.000 0.923 56 D CB 0.554 41.575 40.800 0.368 0.000 1.101 56 D HN 0.533 nan 8.370 nan 0.000 0.493 57 S N -0.489 115.562 115.700 0.586 0.000 2.588 57 S HA 0.683 5.153 4.470 -0.000 0.000 0.269 57 S C -1.175 173.851 174.600 0.711 0.000 1.157 57 S CA -1.026 57.495 58.200 0.535 0.000 0.824 57 S CB 1.718 65.100 63.200 0.303 0.000 1.126 57 S HN 0.126 nan 8.310 nan 0.000 0.464 58 F N -1.048 119.235 119.950 0.554 0.000 2.686 58 F HA 0.901 5.428 4.527 -0.000 0.000 0.311 58 F C -1.539 174.537 175.800 0.460 0.000 1.128 58 F CA -1.215 57.057 58.000 0.453 0.000 0.946 58 F CB 1.316 40.510 39.000 0.323 0.000 1.336 58 F HN 0.721 nan 8.300 nan 0.000 0.457 59 V N 1.353 121.650 119.914 0.638 0.000 2.686 59 V HA 0.348 4.468 4.120 -0.000 0.000 0.306 59 V C -1.243 175.212 176.094 0.601 0.000 1.065 59 V CA -0.443 62.161 62.300 0.507 0.000 0.894 59 V CB 1.580 33.632 31.823 0.382 0.000 1.004 59 V HN 1.149 nan 8.190 nan 0.000 0.424 60 H N 7.042 126.374 119.070 0.437 0.000 3.017 60 H HA 0.290 4.846 4.556 -0.000 0.000 0.276 60 H C -0.817 174.507 175.328 -0.006 0.000 1.062 60 H CA -0.351 55.725 56.048 0.047 0.000 1.486 60 H CB 0.709 30.484 29.762 0.022 0.000 1.507 60 H HN 0.595 nan 8.280 nan 0.000 0.508 61 L N 6.448 127.619 121.223 -0.086 0.000 2.265 61 L HA 0.082 4.422 4.340 -0.000 0.000 0.288 61 L C 0.400 177.069 176.870 -0.334 0.000 1.058 61 L CA -0.253 54.465 54.840 -0.204 0.000 0.809 61 L CB 0.607 42.688 42.059 0.037 0.000 1.179 61 L HN 0.870 nan 8.230 nan 0.000 0.429 62 H N -0.225 118.668 119.070 -0.295 0.000 3.457 62 H HA 0.309 4.865 4.556 -0.000 0.000 0.255 62 H C -0.434 174.665 175.328 -0.382 0.000 1.082 62 H CA -0.449 55.402 56.048 -0.329 0.000 1.189 62 H CB 0.366 29.908 29.762 -0.367 0.000 1.511 62 H HN 0.503 nan 8.280 nan 0.000 0.527 63 H N 0.086 119.088 119.070 -0.113 0.000 2.856 63 H HA 0.642 5.198 4.556 -0.000 0.000 0.355 63 H C -1.607 173.729 175.328 0.013 0.000 1.079 63 H CA -0.895 55.165 56.048 0.019 0.000 1.240 63 H CB 2.775 32.588 29.762 0.084 0.000 1.701 63 H HN 0.071 nan 8.280 nan 0.000 0.527 64 V N 2.986 123.018 119.914 0.195 0.000 2.569 64 V HA 0.151 4.271 4.120 -0.000 0.000 0.301 64 V C -0.563 175.701 176.094 0.282 0.000 1.044 64 V CA -0.993 61.423 62.300 0.193 0.000 0.874 64 V CB 1.741 33.657 31.823 0.156 0.000 1.002 64 V HN 1.018 nan 8.190 nan 0.000 0.424 65 D N 3.942 124.485 120.400 0.238 0.000 2.701 65 D HA -0.187 4.453 4.640 -0.000 0.000 0.235 65 D C 1.305 177.792 176.300 0.312 0.000 1.155 65 D CA 2.019 56.182 54.000 0.271 0.000 0.649 65 D CB -1.136 39.845 40.800 0.302 0.000 1.050 65 D HN 1.551 nan 8.370 nan 0.000 0.425 66 G N -1.689 107.217 108.800 0.176 0.000 2.176 66 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.253 66 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.253 66 G C -0.025 174.785 174.900 -0.150 0.000 0.979 66 G CA 0.192 45.266 45.100 -0.044 0.000 0.641 66 G HN 0.461 nan 8.290 nan 0.000 0.530 67 Y N 0.491 120.892 120.300 0.168 0.000 2.331 67 Y HA 0.620 5.170 4.550 -0.000 0.000 0.338 67 Y C 0.908 176.840 175.900 0.054 0.000 0.992 67 Y CA -0.968 57.222 58.100 0.152 0.000 1.121 67 Y CB 1.097 39.656 38.460 0.165 0.000 1.184 67 Y HN 0.117 nan 8.280 nan 0.000 0.469 68 R N 3.879 124.432 120.500 0.087 0.000 2.438 68 R HA 0.382 4.722 4.340 -0.000 0.000 0.287 68 R C -0.956 175.245 176.300 -0.164 0.000 1.077 68 R CA -0.299 55.599 56.100 -0.337 0.000 1.034 68 R CB 0.396 30.547 30.300 -0.249 0.000 0.993 68 R HN 0.750 nan 8.270 nan 0.000 0.459 69 I N 5.090 125.487 120.570 -0.287 0.000 2.325 69 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 69 I C 0.304 176.279 176.117 -0.235 0.000 1.019 69 I CA -0.209 61.008 61.300 -0.139 0.000 1.302 69 I CB 0.757 38.700 38.000 -0.094 0.000 1.401 69 I HN 0.399 nan 8.210 nan 0.000 0.485 70 H N 7.091 126.165 119.070 0.008 0.000 2.529 70 H HA 0.576 5.132 4.556 -0.000 0.000 0.348 70 H C -0.797 174.556 175.328 0.042 0.000 1.152 70 H CA -0.693 55.369 56.048 0.024 0.000 1.202 70 H CB 2.346 32.130 29.762 0.036 0.000 1.562 70 H HN 0.361 nan 8.280 nan 0.000 0.515 71 L N 2.736 124.056 121.223 0.163 0.000 2.372 71 L HA 0.293 4.633 4.340 -0.000 0.000 0.273 71 L C 0.054 177.042 176.870 0.197 0.000 0.989 71 L CA -0.609 54.316 54.840 0.142 0.000 0.841 71 L CB 1.724 43.799 42.059 0.026 0.000 1.225 71 L HN 0.635 nan 8.230 nan 0.000 0.414 72 T N -2.291 112.407 114.554 0.241 0.000 2.907 72 T HA 0.338 4.688 4.350 -0.000 0.000 0.292 72 T C 0.645 175.503 174.700 0.264 0.000 1.043 72 T CA -0.669 61.564 62.100 0.222 0.000 1.003 72 T CB 1.965 70.913 68.868 0.133 0.000 1.084 72 T HN 0.261 nan 8.240 nan 0.000 0.483 73 S N 0.495 116.300 115.700 0.174 0.000 2.489 73 S HA 0.113 4.583 4.470 -0.000 0.000 0.228 73 S C 0.451 175.150 174.600 0.165 0.000 0.995 73 S CA 0.500 58.757 58.200 0.095 0.000 0.934 73 S CB -0.206 63.002 63.200 0.013 0.000 0.771 73 S HN 0.729 nan 8.310 nan 0.000 0.522 74 E N -0.369 119.886 120.200 0.092 0.000 2.299 74 E HA 0.714 5.064 4.350 -0.000 0.000 0.265 74 E C -0.562 175.861 176.600 -0.295 0.000 0.911 74 E CA -0.671 55.693 56.400 -0.061 0.000 0.789 74 E CB 1.913 31.579 29.700 -0.055 0.000 1.246 74 E HN 0.201 nan 8.360 nan 0.000 0.427 80 E N 1.119 121.317 120.200 -0.003 0.000 2.109 80 E HA 0.239 4.589 4.350 -0.000 0.000 0.278 80 E C 1.021 177.626 176.600 0.009 0.000 0.954 80 E CA -0.183 56.220 56.400 0.004 0.000 0.779 80 E CB 1.134 30.835 29.700 0.001 0.000 1.093 80 E HN 0.081 nan 8.360 nan 0.000 0.401 81 E N 2.943 123.152 120.200 0.015 0.000 2.046 81 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 81 E C -0.013 176.595 176.600 0.014 0.000 0.982 81 E CA 0.939 57.350 56.400 0.018 0.000 0.800 81 E CB 0.312 30.027 29.700 0.025 0.000 0.756 81 E HN 0.301 nan 8.360 nan 0.000 0.449 82 K N 0.823 121.215 120.400 -0.013 0.000 2.203 82 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 82 K C -0.392 176.162 176.600 -0.077 0.000 0.944 82 K CA -0.364 55.890 56.287 -0.055 0.000 0.829 82 K CB 2.312 34.703 32.500 -0.181 0.000 1.125 82 K HN -0.074 nan 8.250 nan 0.000 0.430 83 R N 0.817 121.286 120.500 -0.051 0.000 2.808 83 R HA 0.461 4.801 4.340 -0.000 0.000 0.272 83 R C -0.529 175.651 176.300 -0.201 0.000 0.995 83 R CA -0.887 55.116 56.100 -0.162 0.000 0.917 83 R CB 1.585 31.723 30.300 -0.271 0.000 1.217 83 R HN 0.385 nan 8.270 nan 0.000 0.471 84 L N 2.403 123.463 121.223 -0.272 0.000 2.380 84 L HA 0.262 4.602 4.340 -0.000 0.000 0.273 84 L C -0.972 175.669 176.870 -0.382 0.000 1.138 84 L CA 0.318 55.035 54.840 -0.205 0.000 0.832 84 L CB 0.285 42.240 42.059 -0.173 0.000 1.124 84 L HN 0.503 nan 8.230 nan 0.000 0.454 85 Y N 2.873 123.156 120.300 -0.029 0.000 2.346 85 Y HA 0.263 4.813 4.550 -0.000 0.000 0.332 85 Y C -0.306 175.627 175.900 0.054 0.000 0.985 85 Y CA -0.584 57.508 58.100 -0.014 0.000 1.112 85 Y CB 1.850 40.292 38.460 -0.030 0.000 1.170 85 Y HN 0.344 nan 8.280 nan 0.000 0.447 86 F N 4.734 124.716 119.950 0.053 0.000 2.411 86 F HA 0.664 5.191 4.527 -0.000 0.000 0.350 86 F C -1.065 174.783 175.800 0.081 0.000 1.114 86 F CA -0.838 57.229 58.000 0.111 0.000 1.135 86 F CB 0.532 39.621 39.000 0.148 0.000 1.120 86 F HN 0.151 nan 8.300 nan 0.000 0.495 87 V N 7.127 126.633 119.914 -0.679 0.000 2.407 87 V HA 0.259 4.379 4.120 -0.000 0.000 0.291 87 V C -0.421 175.072 176.094 -1.002 0.000 1.018 87 V CA -1.018 60.868 62.300 -0.690 0.000 0.842 87 V CB 1.345 32.869 31.823 -0.498 0.000 0.996 87 V HN 0.828 nan 8.190 nan 0.000 0.426 88 N N 3.797 122.028 118.700 -0.782 0.000 2.419 88 N HA 0.458 5.198 4.740 -0.000 0.000 0.277 88 N C -1.210 174.085 175.510 -0.357 0.000 1.006 88 N CA -0.443 52.320 53.050 -0.478 0.000 0.923 88 N CB 0.996 39.403 38.487 -0.134 0.000 1.140 88 N HN 0.384 nan 8.380 nan 0.000 0.488 89 F N 1.273 121.219 119.950 -0.007 0.000 2.389 89 F HA 0.467 4.994 4.527 -0.000 0.000 0.337 89 F C 1.384 177.196 175.800 0.019 0.000 1.112 89 F CA -0.106 57.890 58.000 -0.007 0.000 1.192 89 F CB 1.363 40.353 39.000 -0.017 0.000 1.185 89 F HN 0.396 nan 8.300 nan 0.000 0.552 102 H N 0.824 119.868 119.070 -0.043 0.000 2.916 102 H HA 0.105 4.660 4.556 -0.000 0.000 0.229 102 H C 1.191 176.557 175.328 0.064 0.000 0.917 102 H CA 0.928 56.974 56.048 -0.004 0.000 1.048 102 H CB 0.752 30.536 29.762 0.037 0.000 1.417 102 H HN 0.575 nan 8.280 nan 0.000 0.445 103 D N 0.647 121.211 120.400 0.272 0.000 2.328 103 D HA 0.019 4.659 4.640 -0.000 0.000 0.226 103 D C 0.089 176.710 176.300 0.535 0.000 1.066 103 D CA 0.026 54.264 54.000 0.396 0.000 0.861 103 D CB -0.028 40.992 40.800 0.366 0.000 0.912 103 D HN 0.378 nan 8.370 nan 0.000 0.521 104 F N -1.554 118.550 119.950 0.256 0.000 2.711 104 F HA 0.695 5.221 4.527 -0.000 0.000 0.313 104 F C -1.094 174.738 175.800 0.054 0.000 1.141 104 F CA -1.078 56.920 58.000 -0.003 0.000 0.941 104 F CB 1.855 40.807 39.000 -0.080 0.000 1.349 104 F HN -0.221 nan 8.300 nan 0.000 0.464 105 T N 0.670 115.255 114.554 0.053 0.000 2.821 105 T HA 0.674 5.024 4.350 -0.000 0.000 0.306 105 T C -2.220 172.593 174.700 0.188 0.000 1.313 105 T CA -0.529 61.631 62.100 0.100 0.000 1.012 105 T CB 1.785 70.711 68.868 0.097 0.000 1.298 105 T HN 0.752 nan 8.240 nan 0.000 0.502 106 V N 3.796 123.865 119.914 0.258 0.000 2.448 106 V HA 0.765 4.885 4.120 -0.000 0.000 0.295 106 V C 0.138 176.341 176.094 0.182 0.000 1.025 106 V CA -0.557 61.907 62.300 0.275 0.000 0.859 106 V CB 1.112 33.157 31.823 0.370 0.000 0.988 106 V HN 0.853 nan 8.190 nan 0.000 0.431 107 V N 2.969 122.980 119.914 0.160 0.000 3.126 107 V HA 0.806 4.926 4.120 -0.000 0.000 0.314 107 V C -0.669 175.512 176.094 0.145 0.000 1.138 107 V CA -0.903 61.481 62.300 0.140 0.000 1.034 107 V CB 2.270 34.157 31.823 0.106 0.000 1.075 107 V HN 0.422 nan 8.190 nan 0.000 0.442 108 V N 1.810 121.792 119.914 0.113 0.000 2.384 108 V HA 0.932 5.052 4.120 -0.000 0.000 0.287 108 V C 0.414 176.543 176.094 0.058 0.000 1.020 108 V CA 0.565 62.886 62.300 0.034 0.000 0.850 108 V CB 0.694 32.422 31.823 -0.159 0.000 0.987 108 V HN 1.538 nan 8.190 nan 0.000 0.436 109 A N 3.341 126.240 122.820 0.132 0.000 2.602 109 A HA 0.623 4.943 4.320 -0.000 0.000 0.290 109 A C 0.445 178.112 177.584 0.138 0.000 1.114 109 A CA -0.218 51.866 52.037 0.078 0.000 0.683 109 A CB 1.434 20.405 19.000 -0.049 0.000 1.281 109 A HN 0.726 nan 8.150 nan 0.000 0.416 110 D N -0.144 120.287 120.400 0.051 0.000 2.271 110 D HA 0.030 4.670 4.640 -0.000 0.000 0.206 110 D C 0.750 177.094 176.300 0.074 0.000 0.967 110 D CA 1.420 55.459 54.000 0.065 0.000 0.867 110 D CB 0.148 40.963 40.800 0.025 0.000 0.960 110 D HN 0.640 nan 8.370 nan 0.000 0.509 111 S N -0.531 115.142 115.700 -0.045 0.000 2.595 111 S HA 0.424 4.894 4.470 -0.000 0.000 0.281 111 S C -2.526 171.802 174.600 -0.453 0.000 1.117 111 S CA -1.202 56.932 58.200 -0.109 0.000 0.873 111 S CB 2.623 65.778 63.200 -0.074 0.000 1.108 111 S HN -0.353 nan 8.310 nan 0.000 0.477 112 P HA -0.110 nan 4.420 nan 0.000 0.216 112 P C 1.306 178.400 177.300 -0.343 0.000 1.150 112 P CA 1.354 64.147 63.100 -0.511 0.000 0.837 112 P CB 0.043 31.657 31.700 -0.144 0.000 0.786 113 Q N -0.596 119.079 119.800 -0.208 0.000 2.083 113 Q HA -0.096 4.244 4.340 -0.000 0.000 0.198 113 Q C 2.276 178.193 176.000 -0.138 0.000 0.969 113 Q CA 1.915 57.636 55.803 -0.136 0.000 0.838 113 Q CB -0.554 28.134 28.738 -0.083 0.000 0.900 113 Q HN 0.353 nan 8.270 nan 0.000 0.436 114 S N 0.297 115.903 115.700 -0.157 0.000 2.453 114 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 114 S C 2.071 176.583 174.600 -0.147 0.000 1.005 114 S CA 0.622 58.749 58.200 -0.121 0.000 0.949 114 S CB -0.069 63.077 63.200 -0.091 0.000 0.774 114 S HN 0.349 nan 8.310 nan 0.000 0.510 115 A N 2.454 125.107 122.820 -0.279 0.000 1.873 115 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 115 A C 2.255 179.743 177.584 -0.160 0.000 1.186 115 A CA 1.371 53.242 52.037 -0.276 0.000 0.616 115 A CB -0.553 18.080 19.000 -0.612 0.000 0.823 115 A HN 0.538 nan 8.150 nan 0.000 0.442 116 K N -0.470 119.830 120.400 -0.166 0.000 2.057 116 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 116 K C 2.358 178.939 176.600 -0.032 0.000 1.049 116 K CA 1.730 57.959 56.287 -0.098 0.000 0.931 116 K CB -0.212 32.234 32.500 -0.090 0.000 0.714 116 K HN 0.601 nan 8.250 nan 0.000 0.440 117 Q N 0.586 120.363 119.800 -0.038 0.000 2.050 117 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 117 Q C 2.207 178.218 176.000 0.019 0.000 0.980 117 Q CA 1.204 57.003 55.803 -0.006 0.000 0.840 117 Q CB -0.088 28.639 28.738 -0.017 0.000 0.898 117 Q HN 0.286 nan 8.270 nan 0.000 0.424 118 L N -0.015 121.212 121.223 0.008 0.000 2.141 118 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 118 L C 2.398 179.310 176.870 0.071 0.000 1.094 118 L CA 0.834 55.696 54.840 0.035 0.000 0.763 118 L CB -0.403 41.673 42.059 0.029 0.000 0.908 118 L HN 0.218 nan 8.230 nan 0.000 0.437 119 A N -0.064 122.799 122.820 0.072 0.000 1.930 119 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 119 A C 2.332 180.097 177.584 0.301 0.000 1.175 119 A CA 1.279 53.410 52.037 0.158 0.000 0.627 119 A CB -0.377 18.636 19.000 0.021 0.000 0.815 119 A HN 0.311 nan 8.150 nan 0.000 0.443 120 R N -0.536 120.089 120.500 0.210 0.000 2.115 120 R HA 0.005 4.345 4.340 -0.000 0.000 0.230 120 R C 2.179 178.544 176.300 0.109 0.000 1.111 120 R CA 1.051 57.249 56.100 0.163 0.000 0.976 120 R CB -0.329 30.031 30.300 0.100 0.000 0.870 120 R HN 0.480 nan 8.270 nan 0.000 0.445 121 A N 0.568 123.447 122.820 0.098 0.000 2.167 121 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 121 A C 1.722 179.355 177.584 0.082 0.000 1.151 121 A CA 0.618 52.702 52.037 0.078 0.000 0.735 121 A CB -0.039 18.996 19.000 0.058 0.000 0.802 121 A HN 0.213 nan 8.150 nan 0.000 0.467 122 Q N -1.678 118.187 119.800 0.108 0.000 2.230 122 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 122 Q C 1.649 177.683 176.000 0.057 0.000 0.963 122 Q CA 0.960 56.816 55.803 0.087 0.000 0.866 122 Q CB -0.222 28.592 28.738 0.126 0.000 0.931 122 Q HN 0.777 nan 8.270 nan 0.000 0.452 123 F N 1.370 121.264 119.950 -0.094 0.000 2.074 123 F HA -0.145 4.381 4.527 -0.000 0.000 0.293 123 F C 1.313 177.060 175.800 -0.089 0.000 1.116 123 F CA 1.177 59.089 58.000 -0.146 0.000 1.212 123 F CB 0.159 39.030 39.000 -0.214 0.000 0.998 123 F HN -0.040 nan 8.300 nan 0.000 0.471 143 D N 1.952 122.355 120.400 0.005 0.000 2.414 143 D HA 0.608 5.248 4.640 -0.000 0.000 0.241 143 D C -1.100 175.177 176.300 -0.039 0.000 1.008 143 D CA -0.345 53.646 54.000 -0.014 0.000 1.001 143 D CB 2.802 43.581 40.800 -0.035 0.000 1.277 143 D HN 0.634 nan 8.370 nan 0.000 0.538 144 D N -0.438 119.929 120.400 -0.055 0.000 2.362 144 D HA 0.457 5.097 4.640 -0.000 0.000 0.247 144 D C -1.057 175.201 176.300 -0.070 0.000 1.050 144 D CA -0.455 53.522 54.000 -0.039 0.000 0.839 144 D CB 0.892 41.690 40.800 -0.005 0.000 1.283 144 D HN 0.453 nan 8.370 nan 0.000 0.477 145 C N 3.185 122.468 119.300 -0.028 0.000 2.802 145 C HA 0.890 5.350 4.460 -0.000 0.000 0.307 145 C C -1.478 173.582 174.990 0.117 0.000 1.222 145 C CA -0.975 58.042 59.018 -0.001 0.000 1.580 145 C CB 0.271 27.985 27.740 -0.044 0.000 2.119 145 C HN 0.623 nan 8.230 nan 0.000 0.479 146 L N 2.675 124.020 121.223 0.205 0.000 2.365 146 L HA 0.698 5.038 4.340 -0.000 0.000 0.273 146 L C -0.322 176.613 176.870 0.109 0.000 1.000 146 L CA -0.087 54.859 54.840 0.178 0.000 0.819 146 L CB 1.469 43.653 42.059 0.208 0.000 1.284 146 L HN 1.127 nan 8.230 nan 0.000 0.418 147 C N 5.218 124.505 119.300 -0.021 0.000 2.373 147 C HA 0.512 4.971 4.460 -0.000 0.000 0.354 147 C C 0.310 175.101 174.990 -0.332 0.000 1.249 147 C CA -0.654 58.165 59.018 -0.332 0.000 1.784 147 C CB -0.402 27.150 27.740 -0.312 0.000 2.408 147 C HN 0.559 nan 8.230 nan 0.000 0.542 148 V N 8.223 127.879 119.914 -0.430 0.000 2.162 148 V HA 0.200 4.319 4.120 -0.000 0.000 0.255 148 V C 0.772 176.683 176.094 -0.305 0.000 1.304 148 V CA 0.304 62.346 62.300 -0.429 0.000 1.198 148 V CB -0.077 31.368 31.823 -0.630 0.000 1.333 148 V HN 0.977 nan 8.190 nan 0.000 0.493 149 D N 2.380 122.642 120.400 -0.231 0.000 2.455 149 D HA 0.108 4.748 4.640 -0.000 0.000 0.228 149 D C 0.439 176.674 176.300 -0.108 0.000 1.070 149 D CA 0.004 53.922 54.000 -0.137 0.000 0.881 149 D CB 1.055 41.791 40.800 -0.106 0.000 1.087 149 D HN 0.440 nan 8.370 nan 0.000 0.498 150 L N 1.385 122.509 121.223 -0.165 0.000 2.406 150 L HA 0.503 4.843 4.340 -0.000 0.000 0.272 150 L C -1.729 175.047 176.870 -0.156 0.000 0.980 150 L CA -0.736 53.961 54.840 -0.239 0.000 0.831 150 L CB 2.259 44.136 42.059 -0.303 0.000 1.253 150 L HN -0.242 nan 8.230 nan 0.000 0.406 151 V N 2.869 122.721 119.914 -0.103 0.000 2.612 151 V HA 0.293 4.413 4.120 -0.000 0.000 0.301 151 V C -0.826 175.296 176.094 0.048 0.000 1.059 151 V CA -0.781 61.510 62.300 -0.015 0.000 0.886 151 V CB 1.705 33.544 31.823 0.028 0.000 1.007 151 V HN 0.808 nan 8.190 nan 0.000 0.426 152 D N 3.868 124.296 120.400 0.047 0.000 2.704 152 D HA -0.229 4.411 4.640 -0.000 0.000 0.232 152 D C 0.983 177.323 176.300 0.067 0.000 1.183 152 D CA 1.367 55.416 54.000 0.083 0.000 0.647 152 D CB -0.966 39.919 40.800 0.143 0.000 1.013 152 D HN 0.909 nan 8.370 nan 0.000 0.415 153 N N -1.173 117.480 118.700 -0.078 0.000 2.753 153 N HA -0.263 4.477 4.740 -0.000 0.000 0.251 153 N C -0.581 174.715 175.510 -0.355 0.000 1.097 153 N CA 0.994 53.914 53.050 -0.217 0.000 0.786 153 N CB -0.698 37.676 38.487 -0.188 0.000 1.137 153 N HN 0.561 nan 8.380 nan 0.000 0.566 154 H N -0.861 118.125 119.070 -0.140 0.000 2.469 154 H HA 0.390 4.945 4.556 -0.000 0.000 0.342 154 H C -0.569 174.667 175.328 -0.152 0.000 1.115 154 H CA -0.261 55.745 56.048 -0.069 0.000 1.204 154 H CB 0.681 30.443 29.762 0.000 0.000 1.492 154 H HN 0.028 nan 8.280 nan 0.000 0.499 155 Y N 1.207 121.570 120.300 0.105 0.000 2.308 155 Y HA 0.300 4.850 4.550 -0.000 0.000 0.329 155 Y C -0.042 175.891 175.900 0.056 0.000 1.111 155 Y CA -0.630 57.499 58.100 0.049 0.000 1.179 155 Y CB 1.051 39.524 38.460 0.022 0.000 1.201 155 Y HN 0.318 nan 8.280 nan 0.000 0.483 156 V N 3.814 123.820 119.914 0.154 0.000 2.364 156 V HA 0.327 4.447 4.120 -0.000 0.000 0.272 156 V C -0.052 176.099 176.094 0.094 0.000 1.036 156 V CA -0.602 61.752 62.300 0.090 0.000 0.880 156 V CB 0.790 32.613 31.823 -0.000 0.000 0.991 156 V HN 0.891 nan 8.190 nan 0.000 0.460 157 T N 3.798 118.424 114.554 0.119 0.000 2.885 157 T HA 0.812 5.162 4.350 -0.000 0.000 0.285 157 T C -0.759 174.035 174.700 0.157 0.000 1.019 157 T CA -0.775 61.388 62.100 0.106 0.000 1.010 157 T CB 1.673 70.590 68.868 0.081 0.000 1.022 157 T HN 0.284 nan 8.240 nan 0.000 0.466 158 L N 1.737 123.045 121.223 0.141 0.000 2.329 158 L HA 0.625 4.965 4.340 -0.000 0.000 0.279 158 L C 0.159 177.230 176.870 0.334 0.000 1.014 158 L CA -0.780 54.194 54.840 0.224 0.000 0.814 158 L CB 1.791 43.908 42.059 0.097 0.000 1.257 158 L HN 0.782 nan 8.230 nan 0.000 0.424 159 E N 2.931 123.379 120.200 0.414 0.000 2.191 159 E HA 0.230 4.580 4.350 -0.000 0.000 0.263 159 E C -1.506 175.284 176.600 0.317 0.000 0.881 159 E CA -0.805 55.808 56.400 0.356 0.000 0.757 159 E CB 1.665 31.560 29.700 0.324 0.000 1.147 159 E HN 0.419 nan 8.360 nan 0.000 0.414 160 F N 5.569 125.570 119.950 0.084 0.000 2.502 160 F HA 0.098 4.625 4.527 -0.000 0.000 0.371 160 F C 0.483 176.244 175.800 -0.065 0.000 1.083 160 F CA 0.371 58.237 58.000 -0.223 0.000 1.174 160 F CB 0.647 39.430 39.000 -0.361 0.000 1.096 160 F HN 0.521 nan 8.300 nan 0.000 0.545 161 D N 2.607 122.615 120.400 -0.653 0.000 2.525 161 D HA 0.162 4.802 4.640 -0.000 0.000 0.231 161 D C 1.383 177.304 176.300 -0.630 0.000 1.216 161 D CA 0.520 54.243 54.000 -0.461 0.000 0.813 161 D CB -0.020 40.723 40.800 -0.095 0.000 1.108 161 D HN 0.814 nan 8.370 nan 0.000 0.524 162 G N 0.573 108.754 108.800 -1.031 0.000 2.179 162 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.260 162 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.260 162 G C 0.005 174.707 174.900 -0.331 0.000 0.977 162 G CA 0.286 44.977 45.100 -0.681 0.000 0.641 162 G HN 0.444 nan 8.290 nan 0.000 0.533 163 E N 0.643 120.652 120.200 -0.319 0.000 2.366 163 E HA 0.395 4.745 4.350 -0.000 0.000 0.266 163 E C 0.215 176.675 176.600 -0.234 0.000 1.051 163 E CA -0.131 56.053 56.400 -0.359 0.000 0.884 163 E CB 0.489 29.724 29.700 -0.775 0.000 1.006 163 E HN 0.271 nan 8.360 nan 0.000 0.417 164 Q N 1.681 121.386 119.800 -0.158 0.000 2.248 164 Q HA 0.324 4.663 4.340 -0.000 0.000 0.263 164 Q C -0.858 175.130 176.000 -0.019 0.000 1.007 164 Q CA -0.490 55.287 55.803 -0.043 0.000 0.877 164 Q CB 2.141 30.867 28.738 -0.020 0.000 1.315 164 Q HN 0.476 nan 8.270 nan 0.000 0.454 165 Q N 1.773 121.591 119.800 0.030 0.000 2.263 165 Q HA 0.377 4.717 4.340 -0.000 0.000 0.262 165 Q C -2.495 173.516 176.000 0.019 0.000 0.984 165 Q CA -1.613 54.200 55.803 0.017 0.000 0.813 165 Q CB 1.932 30.640 28.738 -0.049 0.000 1.299 165 Q HN 0.327 nan 8.270 nan 0.000 0.428 166 P HA 0.070 nan 4.420 nan 0.000 0.271 166 P C -0.497 176.829 177.300 0.043 0.000 1.216 166 P CA -0.205 62.908 63.100 0.022 0.000 0.771 166 P CB 0.707 32.411 31.700 0.007 0.000 0.864 167 L N 4.102 125.368 121.223 0.071 0.000 2.384 167 L HA 0.179 4.519 4.340 -0.000 0.000 0.258 167 L C 0.070 177.043 176.870 0.171 0.000 1.266 167 L CA -0.381 54.551 54.840 0.154 0.000 1.162 167 L CB -0.357 41.794 42.059 0.152 0.000 1.375 167 L HN 0.230 nan 8.230 nan 0.000 0.420 168 V N 0.884 120.846 119.914 0.081 0.000 3.007 168 V HA 0.666 4.786 4.120 -0.000 0.000 0.311 168 V C -2.638 173.349 176.094 -0.177 0.000 1.120 168 V CA -2.511 59.707 62.300 -0.136 0.000 0.980 168 V CB 1.558 33.303 31.823 -0.130 0.000 1.033 168 V HN 0.259 nan 8.190 nan 0.000 0.429 169 P HA 0.201 nan 4.420 nan 0.000 0.265 169 P C -0.109 177.103 177.300 -0.148 0.000 1.193 169 P CA 0.252 63.180 63.100 -0.287 0.000 0.765 169 P CB 0.498 31.948 31.700 -0.416 0.000 0.823 170 D N 0.667 120.998 120.400 -0.115 0.000 2.178 170 D HA -0.021 4.619 4.640 -0.000 0.000 0.202 170 D C 0.085 176.323 176.300 -0.103 0.000 0.974 170 D CA 1.319 55.266 54.000 -0.089 0.000 0.841 170 D CB 0.053 40.815 40.800 -0.063 0.000 0.953 170 D HN 0.439 nan 8.370 nan 0.000 0.478 171 W N 0.605 121.601 121.300 -0.507 0.000 3.296 171 W HA 0.334 4.994 4.660 -0.000 0.000 0.314 171 W C -1.638 174.736 176.519 -0.241 0.000 1.238 171 W CA -0.890 56.240 57.345 -0.359 0.000 1.193 171 W CB 1.117 30.329 29.460 -0.413 0.000 1.383 171 W HN -0.346 nan 8.180 nan 0.000 0.545 172 K N 4.229 123.982 120.400 -1.078 0.000 2.502 172 K HA 0.965 5.285 4.320 -0.000 0.000 0.257 172 K C -0.265 175.382 176.600 -1.588 0.000 0.938 172 K CA -0.536 55.063 56.287 -1.146 0.000 0.819 172 K CB 2.432 34.633 32.500 -0.499 0.000 1.333 172 K HN 0.935 nan 8.250 nan 0.000 0.434 173 G N 0.808 108.885 108.800 -1.204 0.000 2.591 173 G HA2 0.100 4.060 3.960 -0.000 0.000 0.104 173 G HA3 0.100 4.060 3.960 -0.000 0.000 0.104 173 G C -2.181 172.739 174.900 0.033 0.000 1.097 173 G CA -0.564 44.221 45.100 -0.525 0.000 1.076 173 G HN 0.587 nan 8.290 nan 0.000 0.485 174 Y N 1.299 121.726 120.300 0.213 0.000 2.301 174 Y HA 0.702 5.252 4.550 -0.000 0.000 0.325 174 Y C -0.765 175.325 175.900 0.317 0.000 1.103 174 Y CA -0.663 57.576 58.100 0.231 0.000 1.182 174 Y CB 2.143 40.618 38.460 0.024 0.000 1.139 174 Y HN 0.567 nan 8.280 nan 0.000 0.443 175 Q N 8.445 128.314 119.800 0.116 0.000 2.394 175 Q HA 0.532 4.872 4.340 -0.000 0.000 0.261 175 Q C -2.999 172.872 176.000 -0.214 0.000 1.023 175 Q CA -2.435 53.369 55.803 0.001 0.000 0.720 175 Q CB 1.907 30.622 28.738 -0.040 0.000 1.241 175 Q HN 0.316 nan 8.270 nan 0.000 0.483 176 P HA 0.020 nan 4.420 nan 0.000 0.268 176 P C -0.610 176.506 177.300 -0.307 0.000 1.205 176 P CA -0.065 62.886 63.100 -0.247 0.000 0.771 176 P CB 0.573 32.197 31.700 -0.126 0.000 0.858 177 L N 5.268 126.250 121.223 -0.401 0.000 2.380 177 L HA 0.270 4.610 4.340 -0.000 0.000 0.273 177 L C -1.512 175.152 176.870 -0.344 0.000 1.138 177 L CA -1.513 52.984 54.840 -0.572 0.000 0.832 177 L CB 0.309 42.011 42.059 -0.595 0.000 1.124 177 L HN 0.275 nan 8.230 nan 0.000 0.454 178 P HA 0.114 nan 4.420 nan 0.000 0.274 178 P C 0.207 177.439 177.300 -0.114 0.000 1.237 178 P CA -0.419 62.600 63.100 -0.135 0.000 0.793 178 P CB 1.071 32.737 31.700 -0.056 0.000 0.977 179 E N 0.508 120.666 120.200 -0.071 0.000 2.072 179 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 179 E C 1.229 177.806 176.600 -0.038 0.000 0.985 179 E CA 1.469 57.836 56.400 -0.056 0.000 0.801 179 E CB -0.590 29.087 29.700 -0.038 0.000 0.750 179 E HN 0.832 nan 8.360 nan 0.000 0.452 180 G N 0.000 108.786 108.800 -0.023 0.000 5.446 180 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 180 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 180 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925