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 1zno_1_A DATA FIRST_RESID 11 DATA SEQUENCE RKIIIASQNP AKVNAVRSAF STVFPDQEWE FIGVSVPSEV ADQPXSDEET DATA SEQUENCE KQGALNRVRN AKQRHPGAEY YVGLEAGIEE NKTFAWXIVE SDQQRGESRS DATA SEQUENCE ACLXLPPLVL ERLXXXXXLG DVXDEVXXXE NIKQKGGAIG LLTRHHLTRS DATA SEQUENCE TVYHQALILA LIPFINPEHY PS 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.298 176.300 -0.004 0.000 0.893 11 R CA 0.000 56.109 56.100 0.015 0.000 0.921 11 R CB 0.000 30.366 30.300 0.110 0.000 0.687 12 K N 0.547 120.889 120.400 -0.097 0.000 2.469 12 K HA 0.696 5.016 4.320 -0.000 0.000 0.254 12 K C -0.742 175.606 176.600 -0.419 0.000 0.939 12 K CA -0.817 55.334 56.287 -0.227 0.000 0.812 12 K CB 2.229 34.624 32.500 -0.175 0.000 1.301 12 K HN 0.419 nan 8.250 nan 0.000 0.433 13 I N 2.751 122.963 120.570 -0.595 0.000 2.447 13 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 13 I C -0.643 175.182 176.117 -0.487 0.000 1.023 13 I CA -1.225 59.657 61.300 -0.697 0.000 1.083 13 I CB 1.729 39.052 38.000 -1.129 0.000 1.245 13 I HN 0.493 nan 8.210 nan 0.000 0.434 14 I N 6.967 127.232 120.570 -0.509 0.000 2.315 14 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 14 I C -0.092 175.926 176.117 -0.164 0.000 1.006 14 I CA -0.447 60.655 61.300 -0.330 0.000 1.265 14 I CB 1.234 39.011 38.000 -0.372 0.000 1.387 14 I HN 0.357 nan 8.210 nan 0.000 0.475 15 I N 5.413 125.933 120.570 -0.085 0.000 2.321 15 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 15 I C 1.042 177.157 176.117 -0.003 0.000 0.998 15 I CA -0.126 61.167 61.300 -0.012 0.000 1.227 15 I CB 1.618 39.627 38.000 0.016 0.000 1.368 15 I HN 0.633 nan 8.210 nan 0.000 0.466 16 A N 4.578 127.418 122.820 0.033 0.000 2.863 16 A HA 0.428 4.748 4.320 -0.000 0.000 0.246 16 A C 0.534 178.134 177.584 0.027 0.000 1.772 16 A CA 0.469 52.526 52.037 0.034 0.000 1.456 16 A CB -0.647 18.389 19.000 0.059 0.000 0.930 16 A HN 0.613 nan 8.150 nan 0.000 0.630 17 S N -1.158 114.551 115.700 0.014 0.000 2.578 17 S HA 0.288 4.758 4.470 -0.000 0.000 0.285 17 S C -0.158 174.449 174.600 0.012 0.000 1.126 17 S CA -0.496 57.717 58.200 0.021 0.000 0.878 17 S CB 0.932 64.154 63.200 0.037 0.000 1.091 17 S HN 0.477 nan 8.310 nan 0.000 0.450 18 Q N 1.387 121.195 119.800 0.014 0.000 2.319 18 Q HA 0.189 4.529 4.340 -0.000 0.000 0.202 18 Q C 0.145 176.156 176.000 0.017 0.000 0.896 18 Q CA -0.219 55.591 55.803 0.011 0.000 0.942 18 Q CB 0.224 28.968 28.738 0.011 0.000 1.083 18 Q HN 0.588 nan 8.270 nan 0.000 0.510 19 N N 2.497 121.212 118.700 0.024 0.000 2.438 19 N HA -0.019 4.721 4.740 -0.000 0.000 0.267 19 N C -1.641 173.884 175.510 0.024 0.000 1.222 19 N CA -1.048 52.019 53.050 0.028 0.000 0.930 19 N CB 1.154 39.666 38.487 0.041 0.000 1.083 19 N HN 0.041 nan 8.380 nan 0.000 0.476 20 P HA -0.178 nan 4.420 nan 0.000 0.216 20 P C 0.891 178.197 177.300 0.009 0.000 1.150 20 P CA 1.272 64.377 63.100 0.009 0.000 0.837 20 P CB 0.181 31.884 31.700 0.005 0.000 0.786 21 A N 0.876 123.706 122.820 0.016 0.000 1.877 21 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 21 A C 2.328 179.941 177.584 0.048 0.000 1.186 21 A CA 2.040 54.089 52.037 0.020 0.000 0.620 21 A CB -1.158 17.851 19.000 0.015 0.000 0.822 21 A HN 0.154 nan 8.150 nan 0.000 0.443 22 K N -0.514 119.929 120.400 0.073 0.000 2.097 22 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 22 K C 1.859 178.495 176.600 0.059 0.000 1.050 22 K CA 1.283 57.631 56.287 0.103 0.000 0.938 22 K CB -0.320 32.240 32.500 0.101 0.000 0.718 22 K HN 0.310 nan 8.250 nan 0.000 0.442 23 V N 2.022 121.952 119.914 0.027 0.000 2.343 23 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 23 V C 1.715 177.772 176.094 -0.062 0.000 1.051 23 V CA 1.800 64.097 62.300 -0.005 0.000 1.036 23 V CB -0.668 31.153 31.823 -0.004 0.000 0.654 23 V HN 0.385 nan 8.190 nan 0.000 0.451 24 N N 0.279 118.953 118.700 -0.044 0.000 2.069 24 N HA -0.184 4.555 4.740 -0.000 0.000 0.191 24 N C 1.984 177.464 175.510 -0.049 0.000 1.031 24 N CA 1.254 54.263 53.050 -0.069 0.000 0.852 24 N CB -0.279 38.187 38.487 -0.036 0.000 1.018 24 N HN 0.493 nan 8.380 nan 0.000 0.423 25 A N 0.923 123.757 122.820 0.023 0.000 1.908 25 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 25 A C 2.416 180.055 177.584 0.092 0.000 1.181 25 A CA 1.229 53.321 52.037 0.091 0.000 0.627 25 A CB -0.804 18.298 19.000 0.170 0.000 0.818 25 A HN 0.113 nan 8.150 nan 0.000 0.445 26 V N 0.012 119.962 119.914 0.059 0.000 2.407 26 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 26 V C 2.657 178.778 176.094 0.045 0.000 1.055 26 V CA 2.180 64.553 62.300 0.122 0.000 1.049 26 V CB -0.823 31.072 31.823 0.120 0.000 0.662 26 V HN 0.508 nan 8.190 nan 0.000 0.455 27 R N -0.248 120.041 120.500 -0.352 0.000 2.070 27 R HA -0.160 4.180 4.340 -0.000 0.000 0.233 27 R C 2.707 178.922 176.300 -0.142 0.000 1.137 27 R CA 1.762 57.410 56.100 -0.753 0.000 0.945 27 R CB -0.752 29.085 30.300 -0.771 0.000 0.845 27 R HN 0.483 nan 8.270 nan 0.000 0.430 28 S N 0.323 116.005 115.700 -0.031 0.000 2.370 28 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 28 S C 2.020 176.765 174.600 0.241 0.000 1.033 28 S CA 1.339 59.591 58.200 0.088 0.000 1.011 28 S CB -0.137 63.089 63.200 0.043 0.000 0.852 28 S HN 0.447 nan 8.310 nan 0.000 0.457 29 A N 0.522 123.489 122.820 0.244 0.000 1.845 29 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 29 A C 1.903 179.540 177.584 0.088 0.000 1.195 29 A CA 1.650 53.749 52.037 0.103 0.000 0.616 29 A CB -1.222 17.760 19.000 -0.029 0.000 0.832 29 A HN 0.592 nan 8.150 nan 0.000 0.443 30 F N 1.273 121.314 119.950 0.152 0.000 2.171 30 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 30 F C 2.981 179.072 175.800 0.485 0.000 1.090 30 F CA 1.770 59.991 58.000 0.368 0.000 1.293 30 F CB -0.226 39.025 39.000 0.419 0.000 1.013 30 F HN 0.366 nan 8.300 nan 0.000 0.486 31 S N -1.737 114.274 115.700 0.518 0.000 2.428 31 S HA -0.138 4.331 4.470 -0.000 0.000 0.230 31 S C 1.927 176.673 174.600 0.244 0.000 1.014 31 S CA 1.544 59.978 58.200 0.390 0.000 0.957 31 S CB -0.885 62.469 63.200 0.257 0.000 0.784 31 S HN 0.304 nan 8.310 nan 0.000 0.499 32 T N 2.034 116.697 114.554 0.181 0.000 2.770 32 T HA 0.082 4.432 4.350 -0.000 0.000 0.263 32 T C 1.852 176.538 174.700 -0.023 0.000 1.039 32 T CA 1.316 63.474 62.100 0.097 0.000 1.142 32 T CB -0.368 68.591 68.868 0.152 0.000 0.868 32 T HN 0.291 nan 8.240 nan 0.000 0.435 33 V N 0.269 120.086 119.914 -0.161 0.000 2.548 33 V HA 0.085 4.205 4.120 -0.000 0.000 0.249 33 V C 0.400 176.120 176.094 -0.624 0.000 1.055 33 V CA 1.121 63.122 62.300 -0.497 0.000 1.065 33 V CB -0.492 30.829 31.823 -0.835 0.000 0.681 33 V HN 0.418 nan 8.190 nan 0.000 0.462 34 F N 0.994 121.045 119.950 0.169 0.000 2.453 34 F HA 0.392 4.919 4.527 -0.000 0.000 0.358 34 F C -1.245 174.647 175.800 0.154 0.000 1.129 34 F CA -2.004 56.112 58.000 0.192 0.000 1.200 34 F CB 0.910 40.119 39.000 0.350 0.000 1.431 34 F HN -0.007 nan 8.300 nan 0.000 0.503 35 P HA -0.178 nan 4.420 nan 0.000 0.218 35 P C -0.060 177.312 177.300 0.120 0.000 1.146 35 P CA 1.579 64.762 63.100 0.137 0.000 0.813 35 P CB 0.274 32.024 31.700 0.083 0.000 0.778 36 D N -1.978 118.489 120.400 0.113 0.000 2.540 36 D HA 0.145 4.785 4.640 -0.000 0.000 0.229 36 D C 0.390 176.656 176.300 -0.057 0.000 1.258 36 D CA -0.600 53.420 54.000 0.033 0.000 1.158 36 D CB -0.749 40.062 40.800 0.017 0.000 1.178 36 D HN -0.049 nan 8.370 nan 0.000 0.541 37 Q N -0.980 118.725 119.800 -0.159 0.000 0.547 37 Q HA -0.181 4.159 4.340 -0.000 0.000 0.357 37 Q C -1.190 174.513 176.000 -0.497 0.000 1.078 37 Q CA 1.567 57.126 55.803 -0.405 0.000 0.304 37 Q CB -0.711 27.608 28.738 -0.697 0.000 5.529 37 Q HN 0.802 nan 8.270 nan 0.000 0.345 38 E N -1.242 118.479 120.200 -0.799 0.000 2.481 38 E HA 0.689 5.039 4.350 -0.000 0.000 0.301 38 E C -1.709 174.548 176.600 -0.572 0.000 0.948 38 E CA -0.753 55.292 56.400 -0.591 0.000 0.804 38 E CB 0.547 30.096 29.700 -0.251 0.000 1.265 38 E HN 0.548 nan 8.360 nan 0.000 0.406 39 W N 0.239 121.445 121.300 -0.156 0.000 3.066 39 W HA 0.663 5.323 4.660 -0.000 0.000 0.330 39 W C -1.034 175.261 176.519 -0.374 0.000 1.253 39 W CA -1.055 56.103 57.345 -0.311 0.000 1.187 39 W CB 0.713 29.882 29.460 -0.485 0.000 1.434 39 W HN 0.630 nan 8.180 nan 0.000 0.572 40 E N 1.145 121.288 120.200 -0.096 0.000 2.156 40 E HA 0.446 4.796 4.350 -0.000 0.000 0.279 40 E C -1.549 174.885 176.600 -0.277 0.000 0.965 40 E CA -0.725 55.622 56.400 -0.090 0.000 0.789 40 E CB 0.796 30.481 29.700 -0.026 0.000 1.098 40 E HN 0.329 nan 8.360 nan 0.000 0.397 41 F N 4.702 124.617 119.950 -0.059 0.000 2.411 41 F HA 0.395 4.922 4.527 -0.000 0.000 0.350 41 F C 0.340 176.081 175.800 -0.099 0.000 1.114 41 F CA -0.473 57.446 58.000 -0.135 0.000 1.135 41 F CB 0.689 39.613 39.000 -0.126 0.000 1.120 41 F HN 0.271 nan 8.300 nan 0.000 0.495 42 I N 2.476 123.051 120.570 0.009 0.000 2.447 42 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 42 I C 0.311 176.403 176.117 -0.042 0.000 1.023 42 I CA -0.803 60.485 61.300 -0.019 0.000 1.083 42 I CB 1.896 39.858 38.000 -0.065 0.000 1.245 42 I HN 0.715 nan 8.210 nan 0.000 0.434 43 G N 6.122 114.910 108.800 -0.019 0.000 2.356 43 G HA2 0.515 4.475 3.960 -0.000 0.000 0.300 43 G HA3 0.515 4.475 3.960 -0.000 0.000 0.300 43 G C -0.413 174.453 174.900 -0.056 0.000 1.107 43 G CA -0.156 44.928 45.100 -0.026 0.000 0.960 43 G HN 0.334 nan 8.290 nan 0.000 0.418 44 V N 1.851 121.709 119.914 -0.094 0.000 2.769 44 V HA 0.617 4.737 4.120 -0.000 0.000 0.312 44 V C 0.388 176.453 176.094 -0.048 0.000 1.058 44 V CA -0.831 61.392 62.300 -0.130 0.000 0.952 44 V CB 2.116 33.734 31.823 -0.341 0.000 1.019 44 V HN 0.883 nan 8.190 nan 0.000 0.445 45 S N 2.463 118.156 115.700 -0.012 0.000 2.448 45 S HA 0.764 5.234 4.470 -0.000 0.000 0.320 45 S C -0.694 173.927 174.600 0.036 0.000 1.071 45 S CA -0.592 57.618 58.200 0.017 0.000 1.113 45 S CB 0.948 64.163 63.200 0.025 0.000 0.972 45 S HN 1.056 nan 8.310 nan 0.000 0.465 46 V N -0.169 119.766 119.914 0.034 0.000 2.962 46 V HA 0.817 4.937 4.120 -0.000 0.000 0.313 46 V C -2.741 173.374 176.094 0.034 0.000 1.099 46 V CA -2.529 59.796 62.300 0.043 0.000 0.971 46 V CB 1.435 33.288 31.823 0.050 0.000 1.028 46 V HN 0.708 nan 8.190 nan 0.000 0.430 47 P HA 0.263 nan 4.420 nan 0.000 0.275 47 P C 0.578 177.891 177.300 0.022 0.000 1.228 47 P CA 0.090 63.204 63.100 0.024 0.000 0.786 47 P CB 1.760 33.472 31.700 0.021 0.000 0.927 48 S N 0.421 116.134 115.700 0.021 0.000 2.486 48 S HA -0.000 4.470 4.470 -0.000 0.000 0.220 48 S C 0.814 175.421 174.600 0.011 0.000 1.011 48 S CA 0.249 58.460 58.200 0.018 0.000 0.921 48 S CB -0.690 62.524 63.200 0.024 0.000 0.785 48 S HN 0.613 nan 8.310 nan 0.000 0.517 49 E N -0.373 119.833 120.200 0.012 0.000 3.496 49 E HA -0.168 4.182 4.350 -0.000 0.000 0.300 49 E C 0.079 176.684 176.600 0.007 0.000 0.877 49 E CA 0.639 57.044 56.400 0.008 0.000 1.050 49 E CB -2.208 27.494 29.700 0.003 0.000 1.532 49 E HN 0.732 nan 8.360 nan 0.000 0.447 50 V N -4.250 115.670 119.914 0.011 0.000 3.182 50 V HA 0.887 5.007 4.120 -0.000 0.000 0.311 50 V C 0.403 176.507 176.094 0.017 0.000 1.221 50 V CA -0.653 61.655 62.300 0.013 0.000 1.060 50 V CB 1.700 33.532 31.823 0.016 0.000 1.164 50 V HN 0.148 nan 8.190 nan 0.000 0.466 51 A N 0.219 123.051 122.820 0.018 0.000 2.531 51 A HA 0.153 4.473 4.320 -0.000 0.000 0.236 51 A C 1.013 178.608 177.584 0.018 0.000 1.062 51 A CA 0.520 52.567 52.037 0.017 0.000 0.760 51 A CB -0.495 18.516 19.000 0.018 0.000 0.995 51 A HN 0.971 nan 8.150 nan 0.000 0.501 52 D N -0.170 120.239 120.400 0.016 0.000 2.190 52 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 52 D C 0.591 176.899 176.300 0.015 0.000 0.992 52 D CA 1.752 55.762 54.000 0.016 0.000 0.854 52 D CB 0.294 41.102 40.800 0.013 0.000 0.936 52 D HN 0.616 nan 8.370 nan 0.000 0.462 53 Q N 0.483 120.290 119.800 0.012 0.000 2.558 53 Q HA 0.286 4.626 4.340 -0.000 0.000 0.252 53 Q C -2.604 173.401 176.000 0.009 0.000 1.015 53 Q CA -1.822 53.984 55.803 0.005 0.000 0.720 53 Q CB 1.781 30.518 28.738 -0.002 0.000 1.215 53 Q HN -0.164 nan 8.270 nan 0.000 0.500 57 D N 0.663 121.285 120.400 0.370 0.000 2.097 57 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 57 D C 1.321 177.791 176.300 0.285 0.000 0.989 57 D CA 2.086 56.299 54.000 0.355 0.000 0.827 57 D CB -0.059 40.767 40.800 0.044 0.000 0.966 57 D HN 0.665 nan 8.370 nan 0.000 0.456 58 E N 0.720 121.001 120.200 0.135 0.000 2.058 58 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 58 E C 2.013 178.610 176.600 -0.005 0.000 0.997 58 E CA 1.280 57.692 56.400 0.019 0.000 0.801 58 E CB -0.266 29.442 29.700 0.014 0.000 0.746 58 E HN 0.478 nan 8.360 nan 0.000 0.450 59 E N -0.013 120.221 120.200 0.057 0.000 2.106 59 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 59 E C 1.608 178.244 176.600 0.059 0.000 0.984 59 E CA 1.584 58.010 56.400 0.044 0.000 0.806 59 E CB 0.029 29.765 29.700 0.060 0.000 0.750 59 E HN 0.182 nan 8.360 nan 0.000 0.458 60 T N 0.917 115.567 114.554 0.160 0.000 2.746 60 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 60 T C 1.776 176.535 174.700 0.099 0.000 1.039 60 T CA 1.495 63.736 62.100 0.235 0.000 1.142 60 T CB -0.177 69.016 68.868 0.541 0.000 0.866 60 T HN 0.168 nan 8.240 nan 0.000 0.444 61 K N 0.546 120.822 120.400 -0.206 0.000 2.057 61 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 61 K C 2.489 178.885 176.600 -0.340 0.000 1.049 61 K CA 1.264 57.107 56.287 -0.739 0.000 0.931 61 K CB -0.081 31.571 32.500 -1.413 0.000 0.714 61 K HN 0.095 nan 8.250 nan 0.000 0.440 62 Q N 0.194 119.871 119.800 -0.205 0.000 2.124 62 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 62 Q C 1.821 177.783 176.000 -0.064 0.000 0.977 62 Q CA 2.102 57.833 55.803 -0.122 0.000 0.850 62 Q CB -0.701 27.990 28.738 -0.078 0.000 0.901 62 Q HN 0.449 nan 8.270 nan 0.000 0.429 63 G N -0.224 108.559 108.800 -0.028 0.000 2.418 63 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 63 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 63 G C 1.460 176.367 174.900 0.011 0.000 1.158 63 G CA 0.993 46.096 45.100 0.005 0.000 0.771 63 G HN 0.518 nan 8.290 nan 0.000 0.545 64 A N 0.555 123.384 122.820 0.015 0.000 1.898 64 A HA 0.122 4.441 4.320 -0.000 0.000 0.216 64 A C 2.440 180.030 177.584 0.010 0.000 1.181 64 A CA 1.237 53.296 52.037 0.038 0.000 0.620 64 A CB -0.422 18.630 19.000 0.088 0.000 0.819 64 A HN 0.343 nan 8.150 nan 0.000 0.442 65 L N -0.180 121.020 121.223 -0.039 0.000 2.046 65 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 65 L C 2.333 179.189 176.870 -0.022 0.000 1.077 65 L CA 1.243 56.060 54.840 -0.039 0.000 0.747 65 L CB -0.636 41.373 42.059 -0.082 0.000 0.896 65 L HN 0.358 nan 8.230 nan 0.000 0.432 66 N N 0.170 118.858 118.700 -0.021 0.000 2.084 66 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 66 N C 1.908 177.418 175.510 0.001 0.000 1.030 66 N CA 1.194 54.236 53.050 -0.013 0.000 0.849 66 N CB -0.246 38.235 38.487 -0.010 0.000 1.012 66 N HN 0.274 nan 8.380 nan 0.000 0.423 67 R N 0.348 120.856 120.500 0.014 0.000 2.081 67 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 67 R C 2.102 178.423 176.300 0.035 0.000 1.131 67 R CA 0.868 56.984 56.100 0.028 0.000 0.960 67 R CB -0.439 29.884 30.300 0.038 0.000 0.856 67 R HN 0.061 nan 8.270 nan 0.000 0.436 68 V N 1.074 121.009 119.914 0.035 0.000 2.295 68 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 68 V C 2.577 178.651 176.094 -0.033 0.000 1.049 68 V CA 1.643 63.969 62.300 0.043 0.000 1.024 68 V CB -0.607 31.252 31.823 0.060 0.000 0.648 68 V HN 0.321 nan 8.190 nan 0.000 0.447 69 R N 0.407 120.882 120.500 -0.042 0.000 2.091 69 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 69 R C 2.076 178.335 176.300 -0.068 0.000 1.136 69 R CA 1.873 57.928 56.100 -0.075 0.000 0.959 69 R CB -0.443 29.827 30.300 -0.049 0.000 0.856 69 R HN 0.529 nan 8.270 nan 0.000 0.437 70 N N 0.600 119.286 118.700 -0.023 0.000 2.216 70 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 70 N C 1.622 177.152 175.510 0.032 0.000 1.017 70 N CA 1.352 54.404 53.050 0.003 0.000 0.861 70 N CB -0.332 38.168 38.487 0.021 0.000 0.986 70 N HN 0.270 nan 8.380 nan 0.000 0.428 71 A N 1.366 124.214 122.820 0.046 0.000 1.972 71 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 71 A C 2.139 179.790 177.584 0.113 0.000 1.169 71 A CA 1.208 53.324 52.037 0.131 0.000 0.635 71 A CB -0.293 18.814 19.000 0.178 0.000 0.810 71 A HN 0.207 nan 8.150 nan 0.000 0.446 72 K N -1.032 119.241 120.400 -0.211 0.000 2.148 72 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 72 K C 2.316 178.821 176.600 -0.157 0.000 1.050 72 K CA 1.228 57.196 56.287 -0.531 0.000 0.942 72 K CB -0.044 32.066 32.500 -0.651 0.000 0.724 72 K HN 0.448 nan 8.250 nan 0.000 0.446 73 Q N 0.505 120.263 119.800 -0.070 0.000 2.163 73 Q HA -0.035 4.305 4.340 -0.000 0.000 0.198 73 Q C 1.998 178.007 176.000 0.016 0.000 0.954 73 Q CA 0.957 56.743 55.803 -0.027 0.000 0.851 73 Q CB 0.285 29.006 28.738 -0.028 0.000 0.928 73 Q HN 0.122 nan 8.270 nan 0.000 0.459 74 R N -0.082 120.468 120.500 0.084 0.000 2.075 74 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 74 R C 0.203 176.488 176.300 -0.025 0.000 1.126 74 R CA 1.016 57.176 56.100 0.100 0.000 0.963 74 R CB -0.066 30.422 30.300 0.312 0.000 0.858 74 R HN 0.290 nan 8.270 nan 0.000 0.435 75 H N -1.029 118.096 119.070 0.091 0.000 2.429 75 H HA 0.352 4.908 4.556 -0.000 0.000 0.231 75 H C -2.404 173.037 175.328 0.188 0.000 1.416 75 H CA -2.201 53.915 56.048 0.114 0.000 1.443 75 H CB 0.806 30.631 29.762 0.105 0.000 1.591 75 H HN 0.022 nan 8.280 nan 0.000 0.507 76 P HA 0.207 nan 4.420 nan 0.000 0.271 76 P C 1.221 178.621 177.300 0.165 0.000 1.233 76 P CA 0.956 64.164 63.100 0.179 0.000 0.789 76 P CB 1.009 32.747 31.700 0.064 0.000 0.951 77 G N -0.460 108.435 108.800 0.158 0.000 2.284 77 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 77 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 77 G C 0.464 175.377 174.900 0.020 0.000 1.009 77 G CA 0.019 45.162 45.100 0.072 0.000 0.625 77 G HN 0.825 nan 8.290 nan 0.000 0.501 78 A N 0.553 123.363 122.820 -0.017 0.000 2.466 78 A HA 0.584 4.904 4.320 -0.000 0.000 0.238 78 A C 1.125 178.552 177.584 -0.261 0.000 1.074 78 A CA 1.376 53.241 52.037 -0.287 0.000 0.774 78 A CB 0.368 18.919 19.000 -0.750 0.000 1.015 78 A HN 0.600 nan 8.150 nan 0.000 0.498 79 E N -0.478 119.519 120.200 -0.339 0.000 2.318 79 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 79 E C -0.968 175.203 176.600 -0.714 0.000 0.998 79 E CA 0.617 56.762 56.400 -0.424 0.000 0.859 79 E CB 0.108 29.586 29.700 -0.371 0.000 0.812 79 E HN 0.660 nan 8.360 nan 0.000 0.492 80 Y N -1.233 118.790 120.300 -0.462 0.000 2.504 80 Y HA 0.362 4.912 4.550 -0.000 0.000 0.344 80 Y C -1.357 174.217 175.900 -0.544 0.000 1.023 80 Y CA -0.925 56.921 58.100 -0.423 0.000 1.020 80 Y CB 1.494 39.603 38.460 -0.585 0.000 1.282 80 Y HN -0.134 nan 8.280 nan 0.000 0.454 81 Y N 1.444 121.760 120.300 0.027 0.000 2.391 81 Y HA 0.709 5.259 4.550 0.000 0.000 0.341 81 Y C -0.772 175.155 175.900 0.044 0.000 0.965 81 Y CA -1.218 56.884 58.100 0.004 0.000 1.067 81 Y CB 1.910 40.375 38.460 0.008 0.000 1.199 81 Y HN 0.265 nan 8.280 nan 0.000 0.450 82 V N 2.499 122.497 119.914 0.140 0.000 2.588 82 V HA 0.800 4.920 4.120 -0.000 0.000 0.304 82 V C 0.059 176.218 176.094 0.110 0.000 1.042 82 V CA -0.868 61.510 62.300 0.131 0.000 0.877 82 V CB 1.896 33.793 31.823 0.123 0.000 0.996 82 V HN 0.924 nan 8.190 nan 0.000 0.425 83 G N 3.430 112.295 108.800 0.110 0.000 2.415 83 G HA2 0.707 4.667 3.960 -0.000 0.000 0.327 83 G HA3 0.707 4.667 3.960 -0.000 0.000 0.327 83 G C -1.335 173.612 174.900 0.077 0.000 1.182 83 G CA -0.505 44.648 45.100 0.088 0.000 0.924 83 G HN 0.659 nan 8.290 nan 0.000 0.470 84 L N 1.760 123.015 121.223 0.053 0.000 2.485 84 L HA 0.477 4.817 4.340 -0.000 0.000 0.260 84 L C -1.082 175.800 176.870 0.019 0.000 0.998 84 L CA -0.637 54.205 54.840 0.003 0.000 0.883 84 L CB 1.843 43.886 42.059 -0.026 0.000 1.196 84 L HN 0.541 nan 8.230 nan 0.000 0.443 85 E N 3.278 123.512 120.200 0.058 0.000 2.191 85 E HA 0.682 5.032 4.350 -0.000 0.000 0.263 85 E C -0.745 175.916 176.600 0.102 0.000 0.881 85 E CA -0.327 56.127 56.400 0.089 0.000 0.757 85 E CB 1.939 31.711 29.700 0.121 0.000 1.147 85 E HN 0.571 nan 8.360 nan 0.000 0.414 86 A N 2.815 125.676 122.820 0.068 0.000 2.286 86 A HA 0.884 5.204 4.320 -0.000 0.000 0.286 86 A C 0.366 177.938 177.584 -0.020 0.000 1.097 86 A CA 0.321 52.382 52.037 0.039 0.000 0.821 86 A CB 0.931 19.975 19.000 0.074 0.000 1.076 86 A HN 0.705 nan 8.150 nan 0.000 0.490 87 G N -0.730 107.938 108.800 -0.220 0.000 2.550 87 G HA2 0.600 4.560 3.960 -0.000 0.000 0.293 87 G HA3 0.600 4.560 3.960 -0.000 0.000 0.293 87 G C -1.075 173.386 174.900 -0.732 0.000 1.402 87 G CA 0.077 44.997 45.100 -0.300 0.000 0.784 87 G HN 1.466 nan 8.290 nan 0.000 0.482 88 I N -2.771 117.520 120.570 -0.466 0.000 3.095 88 I HA 0.914 5.084 4.170 -0.000 0.000 0.310 88 I C -1.526 174.559 176.117 -0.053 0.000 1.196 88 I CA -1.306 59.740 61.300 -0.424 0.000 0.985 88 I CB 2.049 39.930 38.000 -0.199 0.000 1.250 88 I HN 0.719 nan 8.210 nan 0.000 0.446 89 E N 2.376 122.643 120.200 0.112 0.000 2.313 89 E HA 0.361 4.711 4.350 -0.000 0.000 0.280 89 E C -0.623 176.059 176.600 0.137 0.000 0.898 89 E CA -0.129 56.390 56.400 0.197 0.000 0.803 89 E CB 1.616 31.520 29.700 0.340 0.000 1.286 89 E HN 0.811 nan 8.360 nan 0.000 0.401 90 E N 1.899 122.150 120.200 0.085 0.000 3.141 90 E HA -0.323 4.027 4.350 -0.000 0.000 0.398 90 E C 0.170 176.798 176.600 0.047 0.000 1.504 90 E CA 1.690 58.127 56.400 0.061 0.000 1.266 90 E CB -1.031 28.710 29.700 0.067 0.000 1.586 90 E HN 0.748 nan 8.360 nan 0.000 0.497 91 N N 1.670 120.401 118.700 0.051 0.000 2.234 91 N HA 0.087 4.826 4.740 -0.000 0.000 0.227 91 N C -0.666 174.870 175.510 0.044 0.000 1.151 91 N CA 0.142 53.214 53.050 0.036 0.000 0.865 91 N CB 0.624 39.130 38.487 0.030 0.000 1.066 91 N HN 0.025 nan 8.380 nan 0.000 0.515 92 K N 0.194 120.639 120.400 0.075 0.000 2.203 92 K HA 0.437 4.757 4.320 -0.000 0.000 0.251 92 K C -0.667 175.950 176.600 0.028 0.000 0.944 92 K CA -0.402 55.950 56.287 0.108 0.000 0.829 92 K CB 2.183 34.812 32.500 0.214 0.000 1.125 92 K HN -0.034 nan 8.250 nan 0.000 0.430 93 T N 1.741 116.284 114.554 -0.019 0.000 2.908 93 T HA 0.833 5.183 4.350 -0.000 0.000 0.290 93 T C -1.419 173.196 174.700 -0.142 0.000 1.034 93 T CA -0.524 61.415 62.100 -0.268 0.000 1.010 93 T CB 0.411 69.184 68.868 -0.159 0.000 1.068 93 T HN 0.456 nan 8.240 nan 0.000 0.481 94 F N -0.251 119.713 119.950 0.024 0.000 2.900 94 F HA 0.798 5.325 4.527 -0.000 0.000 0.321 94 F C -1.439 174.353 175.800 -0.014 0.000 1.160 94 F CA -1.610 56.382 58.000 -0.014 0.000 0.890 94 F CB 0.560 39.505 39.000 -0.093 0.000 1.334 94 F HN 0.734 nan 8.300 nan 0.000 0.459 95 A N 0.161 123.096 122.820 0.192 0.000 2.449 95 A HA 0.728 5.048 4.320 -0.000 0.000 0.302 95 A C -1.938 175.607 177.584 -0.064 0.000 1.048 95 A CA -0.707 51.353 52.037 0.039 0.000 0.708 95 A CB 0.921 19.773 19.000 -0.247 0.000 1.274 95 A HN 0.811 nan 8.150 nan 0.000 0.410 99 V N 5.445 125.493 119.914 0.224 0.000 2.448 99 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 99 V C -0.280 176.031 176.094 0.361 0.000 1.025 99 V CA -0.565 61.882 62.300 0.246 0.000 0.859 99 V CB 2.012 33.948 31.823 0.187 0.000 0.988 99 V HN 0.656 nan 8.190 nan 0.000 0.431 100 E N 2.060 122.451 120.200 0.317 0.000 2.248 100 E HA 0.617 4.967 4.350 -0.000 0.000 0.267 100 E C -0.424 176.370 176.600 0.325 0.000 0.877 100 E CA -0.350 56.261 56.400 0.351 0.000 0.759 100 E CB 2.581 32.411 29.700 0.217 0.000 1.182 100 E HN 0.829 nan 8.360 nan 0.000 0.418 101 S N 1.425 117.317 115.700 0.319 0.000 2.816 101 S HA 0.316 4.786 4.470 -0.000 0.000 0.253 101 S C 0.303 174.979 174.600 0.127 0.000 1.055 101 S CA -0.510 57.764 58.200 0.123 0.000 1.032 101 S CB 0.567 63.847 63.200 0.134 0.000 1.270 101 S HN 0.456 nan 8.310 nan 0.000 0.587 102 D N 0.128 120.570 120.400 0.070 0.000 2.395 102 D HA 0.293 4.932 4.640 -0.000 0.000 0.213 102 D C 0.807 177.144 176.300 0.061 0.000 1.110 102 D CA 0.289 54.321 54.000 0.052 0.000 0.835 102 D CB 0.591 41.405 40.800 0.024 0.000 0.965 102 D HN 0.512 nan 8.370 nan 0.000 0.505 103 Q N -0.350 119.512 119.800 0.104 0.000 2.360 103 Q HA 0.107 4.447 4.340 -0.000 0.000 0.261 103 Q C 0.534 176.596 176.000 0.104 0.000 0.802 103 Q CA 0.081 55.939 55.803 0.092 0.000 0.983 103 Q CB 1.436 30.228 28.738 0.091 0.000 1.211 103 Q HN 0.169 nan 8.270 nan 0.000 0.523 104 Q N -0.048 119.853 119.800 0.169 0.000 2.626 104 Q HA 0.571 4.911 4.340 -0.000 0.000 0.300 104 Q C -1.300 174.826 176.000 0.209 0.000 0.988 104 Q CA -1.061 54.812 55.803 0.116 0.000 0.761 104 Q CB 2.234 30.966 28.738 -0.010 0.000 1.494 104 Q HN -0.058 nan 8.270 nan 0.000 0.439 105 R N 0.018 120.579 120.500 0.101 0.000 2.561 105 R HA 0.684 5.024 4.340 -0.000 0.000 0.297 105 R C -1.125 175.217 176.300 0.071 0.000 0.969 105 R CA -0.364 55.848 56.100 0.186 0.000 0.879 105 R CB 2.067 32.444 30.300 0.128 0.000 1.178 105 R HN 0.845 nan 8.270 nan 0.000 0.445 106 G N 2.427 111.365 108.800 0.229 0.000 2.420 106 G HA2 0.522 4.482 3.960 -0.000 0.000 0.331 106 G HA3 0.522 4.482 3.960 -0.000 0.000 0.331 106 G C -1.263 173.744 174.900 0.179 0.000 1.168 106 G CA -0.529 44.648 45.100 0.129 0.000 0.936 106 G HN 0.710 nan 8.290 nan 0.000 0.479 107 E N -0.945 119.336 120.200 0.136 0.000 2.407 107 E HA 0.674 5.024 4.350 -0.000 0.000 0.279 107 E C -1.471 175.248 176.600 0.198 0.000 1.012 107 E CA -1.111 55.416 56.400 0.212 0.000 0.800 107 E CB 2.031 31.883 29.700 0.254 0.000 1.276 107 E HN 0.631 nan 8.360 nan 0.000 0.452 108 S N 0.636 116.466 115.700 0.218 0.000 2.556 108 S HA 0.371 4.841 4.470 -0.000 0.000 0.280 108 S C -1.700 172.725 174.600 -0.290 0.000 1.141 108 S CA -0.875 57.318 58.200 -0.011 0.000 0.883 108 S CB 1.626 64.792 63.200 -0.057 0.000 1.103 108 S HN 0.599 nan 8.310 nan 0.000 0.453 109 R N 2.396 122.465 120.500 -0.718 0.000 2.393 109 R HA 0.559 4.899 4.340 -0.000 0.000 0.310 109 R C 0.372 176.368 176.300 -0.506 0.000 0.968 109 R CA -0.294 55.165 56.100 -1.067 0.000 0.867 109 R CB 1.369 30.588 30.300 -1.802 0.000 1.124 109 R HN 0.893 nan 8.270 nan 0.000 0.450 110 S N 2.815 118.319 115.700 -0.327 0.000 2.580 110 S HA 0.217 4.686 4.470 -0.000 0.000 0.266 110 S C 0.412 174.951 174.600 -0.102 0.000 1.354 110 S CA -0.507 57.611 58.200 -0.137 0.000 1.008 110 S CB 0.933 64.127 63.200 -0.009 0.000 0.898 110 S HN 0.714 nan 8.310 nan 0.000 0.555 111 A N 0.452 123.249 122.820 -0.039 0.000 2.483 111 A HA 0.414 4.734 4.320 -0.000 0.000 0.238 111 A C 0.912 178.516 177.584 0.034 0.000 1.070 111 A CA -0.231 51.792 52.037 -0.023 0.000 0.770 111 A CB -1.106 17.890 19.000 -0.006 0.000 1.008 111 A HN 1.547 nan 8.150 nan 0.000 0.497 112 C N 2.213 121.538 119.300 0.041 0.000 2.351 112 C HA 0.864 5.324 4.460 -0.000 0.000 0.359 112 C C 0.129 175.171 174.990 0.086 0.000 1.193 112 C CA -0.864 58.231 59.018 0.127 0.000 2.270 112 C CB -0.220 27.624 27.740 0.172 0.000 2.369 112 C HN 1.099 nan 8.230 nan 0.000 0.553 116 P HA 0.121 nan 4.420 nan 0.000 0.268 116 P C -1.962 175.340 177.300 0.004 0.000 1.205 116 P CA -0.986 62.116 63.100 0.003 0.000 0.771 116 P CB 0.243 31.944 31.700 0.001 0.000 0.858 117 P HA -0.200 nan 4.420 nan 0.000 0.216 117 P C 1.397 178.699 177.300 0.004 0.000 1.150 117 P CA 1.192 64.296 63.100 0.006 0.000 0.843 117 P CB 0.013 31.717 31.700 0.007 0.000 0.787 118 L N -0.093 121.132 121.223 0.003 0.000 2.191 118 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 118 L C 2.223 179.093 176.870 0.000 0.000 1.103 118 L CA 1.611 56.452 54.840 0.002 0.000 0.769 118 L CB -0.932 41.127 42.059 0.001 0.000 0.908 118 L HN -0.111 nan 8.230 nan 0.000 0.438 119 V N -0.535 119.378 119.914 -0.001 0.000 2.346 119 V HA -0.210 3.910 4.120 -0.000 0.000 0.244 119 V C 2.579 178.671 176.094 -0.003 0.000 1.037 119 V CA 0.680 62.978 62.300 -0.003 0.000 1.029 119 V CB -0.386 31.433 31.823 -0.006 0.000 0.663 119 V HN 0.271 nan 8.190 nan 0.000 0.454 120 L N 0.331 121.554 121.223 -0.001 0.000 2.191 120 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 120 L C 2.481 179.352 176.870 0.003 0.000 1.103 120 L CA 1.863 56.704 54.840 0.001 0.000 0.769 120 L CB -1.364 40.698 42.059 0.006 0.000 0.908 120 L HN 0.488 nan 8.230 nan 0.000 0.438 121 E N 0.612 120.814 120.200 0.003 0.000 2.012 121 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 121 E C 2.231 178.833 176.600 0.002 0.000 1.007 121 E CA 1.435 57.837 56.400 0.003 0.000 0.816 121 E CB 0.088 29.790 29.700 0.003 0.000 0.762 121 E HN 0.346 nan 8.360 nan 0.000 0.451 122 R N -0.191 120.310 120.500 0.001 0.000 2.147 122 R HA 0.114 4.454 4.340 -0.000 0.000 0.209 122 R C 0.965 177.265 176.300 -0.000 0.000 1.129 122 R CA 0.895 56.995 56.100 0.000 0.000 0.914 122 R CB -1.230 29.070 30.300 -0.001 0.000 0.771 122 R HN 0.182 nan 8.270 nan 0.000 0.474 130 G N -1.139 107.655 108.800 -0.010 0.000 2.990 130 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.206 130 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.206 130 G C 0.525 175.419 174.900 -0.011 0.000 1.169 130 G CA 0.238 45.330 45.100 -0.014 0.000 0.819 130 G HN 0.446 nan 8.290 nan 0.000 0.517 131 D N 0.249 120.645 120.400 -0.007 0.000 2.328 131 D HA 0.081 4.721 4.640 -0.000 0.000 0.221 131 D C 1.327 177.624 176.300 -0.006 0.000 1.072 131 D CA -0.040 53.956 54.000 -0.006 0.000 0.850 131 D CB 0.843 41.642 40.800 -0.003 0.000 0.922 131 D HN 0.117 nan 8.370 nan 0.000 0.516 135 E N -0.024 120.172 120.200 -0.006 0.000 3.018 135 E HA 0.296 4.645 4.350 -0.000 0.000 0.293 135 E C 0.366 176.963 176.600 -0.005 0.000 0.886 135 E CA -0.271 56.126 56.400 -0.005 0.000 1.132 135 E CB 1.106 30.803 29.700 -0.004 0.000 2.610 135 E HN -0.081 nan 8.360 nan 0.000 0.572 141 N N 4.516 123.212 118.700 -0.008 0.000 2.599 141 N HA 0.319 5.059 4.740 -0.000 0.000 0.309 141 N C 0.718 176.222 175.510 -0.009 0.000 1.743 141 N CA -0.062 52.983 53.050 -0.008 0.000 0.918 141 N CB 0.431 38.914 38.487 -0.008 0.000 1.339 141 N HN 0.427 nan 8.380 nan 0.000 0.493 142 I N -0.140 120.424 120.570 -0.009 0.000 2.928 142 I HA -0.103 4.067 4.170 -0.000 0.000 0.266 142 I C 1.774 177.888 176.117 -0.006 0.000 1.234 142 I CA 0.450 61.745 61.300 -0.009 0.000 1.483 142 I CB 0.034 38.029 38.000 -0.009 0.000 1.097 142 I HN 0.133 nan 8.210 nan 0.000 0.455 143 K N 1.572 121.967 120.400 -0.009 0.000 2.127 143 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 143 K C 1.168 177.760 176.600 -0.014 0.000 1.047 143 K CA 1.270 57.549 56.287 -0.014 0.000 0.927 143 K CB -0.480 32.011 32.500 -0.016 0.000 0.716 143 K HN 0.587 nan 8.250 nan 0.000 0.450 144 Q N 1.211 121.005 119.800 -0.010 0.000 3.181 144 Q HA 0.155 4.495 4.340 -0.000 0.000 0.293 144 Q C -0.635 175.370 176.000 0.009 0.000 1.406 144 Q CA 0.130 55.928 55.803 -0.008 0.000 1.026 144 Q CB 0.136 28.869 28.738 -0.009 0.000 1.630 144 Q HN -0.054 nan 8.270 nan 0.000 0.553 145 K N 0.849 121.265 120.400 0.027 0.000 3.394 145 K HA 0.234 4.554 4.320 -0.000 0.000 0.166 145 K C -0.006 176.668 176.600 0.124 0.000 1.063 145 K CA 0.004 56.347 56.287 0.092 0.000 0.764 145 K CB 0.951 33.485 32.500 0.057 0.000 0.870 145 K HN 0.664 nan 8.250 nan 0.000 0.556 146 G N 0.552 109.368 108.800 0.026 0.000 2.176 146 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 146 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 146 G C 0.535 175.361 174.900 -0.124 0.000 0.979 146 G CA 0.257 45.282 45.100 -0.126 0.000 0.641 146 G HN 0.914 nan 8.290 nan 0.000 0.530 147 G N -0.657 108.099 108.800 -0.074 0.000 2.645 147 G HA2 0.211 4.171 3.960 -0.000 0.000 0.246 147 G HA3 0.211 4.171 3.960 -0.000 0.000 0.246 147 G C 1.379 176.241 174.900 -0.063 0.000 1.322 147 G CA 1.740 46.794 45.100 -0.077 0.000 0.898 147 G HN 1.896 nan 8.290 nan 0.000 0.573 148 A N -0.773 122.011 122.820 -0.059 0.000 1.908 148 A HA 0.013 4.332 4.320 -0.000 0.000 0.218 148 A C 2.637 180.191 177.584 -0.049 0.000 1.181 148 A CA 2.537 54.548 52.037 -0.044 0.000 0.627 148 A CB -0.463 18.514 19.000 -0.038 0.000 0.818 148 A HN 1.027 nan 8.150 nan 0.000 0.445 149 I N -0.396 120.130 120.570 -0.072 0.000 2.127 149 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 149 I C 2.742 178.806 176.117 -0.089 0.000 1.075 149 I CA 1.335 62.589 61.300 -0.076 0.000 1.334 149 I CB -0.787 37.150 38.000 -0.105 0.000 1.040 149 I HN 0.414 nan 8.210 nan 0.000 0.405 150 G N 0.875 109.599 108.800 -0.125 0.000 2.440 150 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 150 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 150 G C 1.646 176.523 174.900 -0.039 0.000 1.154 150 G CA 0.282 45.290 45.100 -0.153 0.000 0.767 150 G HN 0.209 nan 8.290 nan 0.000 0.552 151 L N 0.243 121.456 121.223 -0.017 0.000 2.072 151 L HA 0.194 4.534 4.340 -0.000 0.000 0.205 151 L C 2.821 179.689 176.870 -0.004 0.000 1.079 151 L CA 1.213 56.054 54.840 0.001 0.000 0.752 151 L CB -0.697 41.359 42.059 -0.003 0.000 0.906 151 L HN 0.228 nan 8.230 nan 0.000 0.436 152 L N -0.473 120.744 121.223 -0.010 0.000 2.291 152 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 152 L C 1.880 178.758 176.870 0.012 0.000 1.120 152 L CA 1.458 56.298 54.840 -0.001 0.000 0.799 152 L CB -0.545 41.511 42.059 -0.004 0.000 0.925 152 L HN 0.381 nan 8.230 nan 0.000 0.446 153 T N -4.136 110.422 114.554 0.007 0.000 3.134 153 T HA 0.196 4.546 4.350 -0.000 0.000 0.260 153 T C 0.810 175.534 174.700 0.041 0.000 1.027 153 T CA -0.526 61.602 62.100 0.046 0.000 0.913 153 T CB 0.037 68.931 68.868 0.043 0.000 1.046 153 T HN 0.219 nan 8.240 nan 0.000 0.553 154 R N 1.348 121.839 120.500 -0.015 0.000 3.525 154 R HA -0.222 4.118 4.340 -0.000 0.000 0.276 154 R C 0.122 176.293 176.300 -0.215 0.000 1.116 154 R CA 0.758 56.799 56.100 -0.097 0.000 0.745 154 R CB -2.771 27.475 30.300 -0.090 0.000 1.185 154 R HN 0.694 nan 8.270 nan 0.000 0.454 155 H N -1.708 117.238 119.070 -0.206 0.000 3.047 155 H HA -0.202 4.354 4.556 -0.000 0.000 0.263 155 H C 0.783 175.997 175.328 -0.190 0.000 1.168 155 H CA 1.573 57.512 56.048 -0.182 0.000 1.152 155 H CB -0.558 29.100 29.762 -0.174 0.000 1.278 155 H HN 0.540 nan 8.280 nan 0.000 0.339 156 H N -0.275 118.801 119.070 0.011 0.000 2.546 156 H HA 0.223 4.779 4.556 -0.000 0.000 0.277 156 H C 1.170 176.466 175.328 -0.055 0.000 1.004 156 H CA 1.159 57.205 56.048 -0.004 0.000 1.231 156 H CB 0.508 30.271 29.762 0.001 0.000 1.382 156 H HN 0.271 nan 8.280 nan 0.000 0.580 157 L N -0.290 120.910 121.223 -0.038 0.000 2.469 157 L HA 0.321 4.660 4.340 -0.000 0.000 0.256 157 L C -0.173 176.558 176.870 -0.232 0.000 1.006 157 L CA -0.723 54.061 54.840 -0.092 0.000 0.832 157 L CB 2.658 44.695 42.059 -0.037 0.000 1.421 157 L HN -0.014 nan 8.230 nan 0.000 0.410 158 T N -3.238 111.178 114.554 -0.230 0.000 2.883 158 T HA 0.367 4.717 4.350 -0.000 0.000 0.296 158 T C 0.542 175.107 174.700 -0.225 0.000 1.117 158 T CA -0.806 61.123 62.100 -0.286 0.000 1.006 158 T CB 2.339 71.005 68.868 -0.336 0.000 1.191 158 T HN 0.695 nan 8.240 nan 0.000 0.508 159 R N 0.629 120.965 120.500 -0.274 0.000 2.103 159 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 159 R C 2.049 178.070 176.300 -0.465 0.000 1.142 159 R CA 2.168 58.002 56.100 -0.443 0.000 0.960 159 R CB -0.736 29.256 30.300 -0.514 0.000 0.858 159 R HN 0.673 nan 8.270 nan 0.000 0.439 160 S N -0.312 115.224 115.700 -0.274 0.000 2.356 160 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 160 S C 1.968 176.554 174.600 -0.024 0.000 1.032 160 S CA 1.866 59.989 58.200 -0.128 0.000 1.005 160 S CB -0.349 62.795 63.200 -0.093 0.000 0.867 160 S HN 0.718 nan 8.310 nan 0.000 0.449 161 T N -0.106 114.413 114.554 -0.058 0.000 2.915 161 T HA 0.045 4.394 4.350 -0.000 0.000 0.269 161 T C 1.684 176.426 174.700 0.069 0.000 1.071 161 T CA 0.892 62.994 62.100 0.003 0.000 1.132 161 T CB -0.467 68.377 68.868 -0.040 0.000 0.878 161 T HN 0.162 nan 8.240 nan 0.000 0.479 162 V N -0.035 119.900 119.914 0.035 0.000 2.407 162 V HA -0.013 4.107 4.120 -0.000 0.000 0.245 162 V C 2.441 178.673 176.094 0.231 0.000 1.041 162 V CA 1.055 63.411 62.300 0.092 0.000 1.040 162 V CB -0.763 31.092 31.823 0.054 0.000 0.671 162 V HN 0.390 nan 8.190 nan 0.000 0.455 163 Y N 0.202 120.515 120.300 0.022 0.000 2.242 163 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 163 Y C 2.615 178.538 175.900 0.037 0.000 1.137 163 Y CA 1.404 59.518 58.100 0.023 0.000 1.181 163 Y CB -1.185 37.293 38.460 0.029 0.000 0.989 163 Y HN 0.451 nan 8.280 nan 0.000 0.527 164 H N 0.204 119.355 119.070 0.135 0.000 2.353 164 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 164 H C 2.001 177.337 175.328 0.013 0.000 1.103 164 H CA 2.365 58.444 56.048 0.051 0.000 1.293 164 H CB 0.060 29.836 29.762 0.023 0.000 1.372 164 H HN 0.352 nan 8.280 nan 0.000 0.501 165 Q N -0.650 119.148 119.800 -0.004 0.000 2.079 165 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 165 Q C 2.591 178.524 176.000 -0.111 0.000 0.974 165 Q CA 0.989 56.739 55.803 -0.087 0.000 0.840 165 Q CB -0.113 28.618 28.738 -0.012 0.000 0.898 165 Q HN 0.602 nan 8.270 nan 0.000 0.430 166 A N 1.080 123.860 122.820 -0.067 0.000 1.933 166 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 166 A C 2.094 179.614 177.584 -0.107 0.000 1.175 166 A CA 0.994 52.975 52.037 -0.093 0.000 0.628 166 A CB -0.620 18.318 19.000 -0.104 0.000 0.814 166 A HN 0.260 nan 8.150 nan 0.000 0.444 167 L N -0.324 120.830 121.223 -0.115 0.000 2.056 167 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 167 L C 2.377 179.125 176.870 -0.203 0.000 1.078 167 L CA 0.729 55.493 54.840 -0.128 0.000 0.749 167 L CB -0.427 41.576 42.059 -0.093 0.000 0.901 167 L HN 0.318 nan 8.230 nan 0.000 0.433 168 I N -0.058 120.347 120.570 -0.274 0.000 2.226 168 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 168 I C 2.500 178.498 176.117 -0.198 0.000 1.100 168 I CA 1.627 62.754 61.300 -0.289 0.000 1.374 168 I CB -0.977 36.830 38.000 -0.321 0.000 1.057 168 I HN 0.265 nan 8.210 nan 0.000 0.413 169 L N 0.662 121.794 121.223 -0.152 0.000 2.131 169 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 169 L C 2.666 179.485 176.870 -0.086 0.000 1.092 169 L CA 1.201 55.975 54.840 -0.110 0.000 0.759 169 L CB -0.663 41.342 42.059 -0.090 0.000 0.903 169 L HN 0.184 nan 8.230 nan 0.000 0.435 170 A N -0.532 122.249 122.820 -0.065 0.000 2.067 170 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 170 A C 1.945 179.558 177.584 0.048 0.000 1.158 170 A CA 1.037 53.078 52.037 0.007 0.000 0.661 170 A CB -0.301 18.722 19.000 0.038 0.000 0.801 170 A HN 0.290 nan 8.150 nan 0.000 0.452 171 L N -0.032 121.173 121.223 -0.031 0.000 2.599 171 L HA 0.058 4.398 4.340 -0.000 0.000 0.230 171 L C 1.828 178.715 176.870 0.029 0.000 1.141 171 L CA 0.317 55.197 54.840 0.068 0.000 0.877 171 L CB -0.391 41.550 42.059 -0.197 0.000 1.009 171 L HN 0.239 nan 8.230 nan 0.000 0.447 172 I N 0.887 121.369 120.570 -0.147 0.000 2.113 172 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 172 I C -0.071 175.697 176.117 -0.581 0.000 1.057 172 I CA 1.958 63.070 61.300 -0.312 0.000 1.314 172 I CB -2.281 35.511 38.000 -0.347 0.000 1.022 172 I HN 0.211 nan 8.210 nan 0.000 0.408 173 P HA -0.155 nan 4.420 nan 0.000 0.216 173 P C 1.762 178.741 177.300 -0.535 0.000 1.150 173 P CA 1.503 64.034 63.100 -0.948 0.000 0.837 173 P CB -0.161 31.011 31.700 -0.880 0.000 0.786 174 F N -1.932 118.004 119.950 -0.023 0.000 2.661 174 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 174 F C 2.044 177.947 175.800 0.172 0.000 1.137 174 F CA 0.646 58.735 58.000 0.148 0.000 1.454 174 F CB -0.892 38.261 39.000 0.255 0.000 1.103 174 F HN -0.114 nan 8.300 nan 0.000 0.577 175 I N -0.404 120.267 120.570 0.168 0.000 3.035 175 I HA -0.047 4.123 4.170 -0.000 0.000 0.271 175 I C 0.306 176.496 176.117 0.122 0.000 1.190 175 I CA 0.614 61.988 61.300 0.123 0.000 1.472 175 I CB -0.105 37.888 38.000 -0.013 0.000 1.116 175 I HN 0.034 nan 8.210 nan 0.000 0.443 176 N N 1.188 119.952 118.700 0.107 0.000 2.757 176 N HA 0.193 4.933 4.740 -0.000 0.000 0.296 176 N C -2.127 173.542 175.510 0.265 0.000 1.874 176 N CA -0.980 52.210 53.050 0.234 0.000 0.885 176 N CB 0.913 39.642 38.487 0.403 0.000 1.242 176 N HN -0.013 nan 8.380 nan 0.000 0.488 177 P HA -0.178 nan 4.420 nan 0.000 0.217 177 P C 0.928 178.281 177.300 0.087 0.000 1.151 177 P CA 1.547 64.728 63.100 0.134 0.000 0.849 177 P CB 0.455 32.227 31.700 0.120 0.000 0.787 178 E N -1.728 118.478 120.200 0.010 0.000 2.077 178 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 178 E C 1.747 178.208 176.600 -0.232 0.000 0.989 178 E CA 1.218 57.526 56.400 -0.153 0.000 0.800 178 E CB -1.119 28.399 29.700 -0.303 0.000 0.746 178 E HN 0.483 nan 8.360 nan 0.000 0.452 179 H N -1.445 117.663 119.070 0.062 0.000 2.553 179 H HA 0.141 4.697 4.556 -0.000 0.000 0.265 179 H C -0.237 174.884 175.328 -0.346 0.000 0.964 179 H CA 0.436 56.417 56.048 -0.112 0.000 1.156 179 H CB 0.264 29.957 29.762 -0.115 0.000 1.411 179 H HN 0.176 nan 8.280 nan 0.000 0.558 180 Y N 1.882 122.210 120.300 0.047 0.000 2.594 180 Y HA 0.258 4.808 4.550 -0.000 0.000 0.338 180 Y C -2.105 173.779 175.900 -0.027 0.000 1.019 180 Y CA -2.504 55.594 58.100 -0.004 0.000 1.306 180 Y CB 1.410 39.840 38.460 -0.049 0.000 1.094 180 Y HN 0.049 nan 8.280 nan 0.000 0.534 181 P HA 0.245 nan 4.420 nan 0.000 0.293 181 P C -0.125 177.201 177.300 0.043 0.000 1.298 181 P CA -0.178 62.946 63.100 0.040 0.000 0.757 181 P CB 1.215 32.922 31.700 0.010 0.000 1.262 182 S N 0.000 115.720 115.700 0.033 0.000 2.498 182 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 182 S CA 0.000 58.220 58.200 0.034 0.000 1.107 182 S CB 0.000 63.222 63.200 0.037 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517