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 3flp_1_J DATA FIRST_RESID 1 DATA SEQUENCE AVDIRDVKIS FPGTQNPKFP HLRFMQTLPA VRQLTVcQRI KPFHRNTGYI DATA SEQUENCE FSCATSNQDN QFITSMYVKS DGTLNLGLQV NASSNKYISc PIEIELGQWY DATA SEQUENCE HVcHVWSGVD GRMAVYANGS PcGTMENVGK GHQISAGGTV VIGQEQDKIG DATA SEQUENCE GGFEEQESWS GELSDLQVWD EALTTHQVST VAScNGIRPR GNVISWMEDS DATA SEQUENCE FVADDGVIVG ISHMcSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 V N 3.593 123.514 119.914 0.011 0.000 2.488 2 V HA 0.335 4.455 4.120 -0.000 0.000 0.277 2 V C -0.322 175.775 176.094 0.005 0.000 1.046 2 V CA -0.252 62.051 62.300 0.005 0.000 0.986 2 V CB 1.133 32.959 31.823 0.005 0.000 0.989 2 V HN 0.591 nan 8.190 nan 0.000 0.475 3 D N 3.205 123.608 120.400 0.005 0.000 2.302 3 D HA 0.147 4.787 4.640 -0.000 0.000 0.248 3 D C 1.075 177.393 176.300 0.030 0.000 1.094 3 D CA -0.297 53.713 54.000 0.016 0.000 0.897 3 D CB 1.667 42.478 40.800 0.018 0.000 1.200 3 D HN 0.516 nan 8.370 nan 0.000 0.429 4 I N 3.410 124.000 120.570 0.033 0.000 2.530 4 I HA -0.222 3.948 4.170 -0.000 0.000 0.257 4 I C 2.140 178.332 176.117 0.125 0.000 1.179 4 I CA 0.867 62.191 61.300 0.039 0.000 1.440 4 I CB 0.123 38.125 38.000 0.003 0.000 1.087 4 I HN 0.354 nan 8.210 nan 0.000 0.440 5 R N 0.188 120.779 120.500 0.151 0.000 2.280 5 R HA -0.092 4.248 4.340 -0.000 0.000 0.207 5 R C 0.864 177.299 176.300 0.225 0.000 1.043 5 R CA 0.843 57.096 56.100 0.255 0.000 1.006 5 R CB -0.074 30.314 30.300 0.146 0.000 0.885 5 R HN 0.379 nan 8.270 nan 0.000 0.467 6 D N -0.075 120.399 120.400 0.123 0.000 2.349 6 D HA 0.038 4.678 4.640 -0.000 0.000 0.214 6 D C -0.074 176.280 176.300 0.089 0.000 1.063 6 D CA 0.174 54.191 54.000 0.028 0.000 0.847 6 D CB 0.552 41.310 40.800 -0.070 0.000 0.933 6 D HN -0.092 nan 8.370 nan 0.000 0.513 7 V N 2.033 122.089 119.914 0.237 0.000 2.740 7 V HA 0.020 4.140 4.120 -0.000 0.000 0.303 7 V C 0.598 176.966 176.094 0.457 0.000 1.054 7 V CA 0.281 62.737 62.300 0.260 0.000 1.106 7 V CB 0.977 32.908 31.823 0.179 0.000 0.957 7 V HN 0.142 nan 8.190 nan 0.000 0.486 8 K N 4.637 125.237 120.400 0.333 0.000 2.395 8 K HA 0.722 5.042 4.320 -0.000 0.000 0.247 8 K C -1.638 175.152 176.600 0.317 0.000 0.973 8 K CA -0.964 55.550 56.287 0.377 0.000 0.828 8 K CB 2.284 34.993 32.500 0.348 0.000 1.272 8 K HN 0.332 nan 8.250 nan 0.000 0.439 9 I N 1.839 122.574 120.570 0.274 0.000 2.465 9 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 9 I C -0.714 175.319 176.117 -0.140 0.000 1.014 9 I CA -0.634 60.682 61.300 0.027 0.000 1.093 9 I CB 1.753 39.714 38.000 -0.065 0.000 1.267 9 I HN 0.681 nan 8.210 nan 0.000 0.431 10 S N 6.163 121.745 115.700 -0.198 0.000 2.442 10 S HA 0.571 5.041 4.470 -0.000 0.000 0.297 10 S C -0.549 173.856 174.600 -0.325 0.000 1.131 10 S CA -0.347 57.762 58.200 -0.152 0.000 1.092 10 S CB 0.596 63.811 63.200 0.025 0.000 0.998 10 S HN 0.262 nan 8.310 nan 0.000 0.478 11 F N 3.761 123.714 119.950 0.006 0.000 2.291 11 F HA 0.345 4.872 4.527 -0.000 0.000 0.368 11 F C -1.704 174.114 175.800 0.029 0.000 1.085 11 F CA -2.073 55.942 58.000 0.025 0.000 1.165 11 F CB 0.744 39.766 39.000 0.037 0.000 1.429 11 F HN 0.422 nan 8.300 nan 0.000 0.503 12 P HA -0.075 nan 4.420 nan 0.000 0.217 12 P C 0.353 177.763 177.300 0.183 0.000 1.158 12 P CA 1.475 64.689 63.100 0.190 0.000 0.887 12 P CB 0.266 32.029 31.700 0.105 0.000 0.792 13 G N -3.717 105.171 108.800 0.147 0.000 2.368 13 G HA2 0.288 4.248 3.960 -0.000 0.000 0.301 13 G HA3 0.288 4.248 3.960 -0.000 0.000 0.301 13 G C -1.419 173.521 174.900 0.067 0.000 1.640 13 G CA -0.693 44.474 45.100 0.111 0.000 0.941 13 G HN -0.168 nan 8.290 nan 0.000 0.695 14 T N 0.401 114.982 114.554 0.046 0.000 2.859 14 T HA 0.692 5.042 4.350 -0.000 0.000 0.281 14 T C -0.296 174.334 174.700 -0.117 0.000 1.005 14 T CA -0.210 61.867 62.100 -0.038 0.000 1.025 14 T CB 1.715 70.600 68.868 0.029 0.000 0.977 14 T HN 0.822 nan 8.240 nan 0.000 0.458 15 Q N 3.123 122.770 119.800 -0.255 0.000 2.444 15 Q HA 0.190 4.530 4.340 -0.000 0.000 0.239 15 Q C -0.780 174.998 176.000 -0.369 0.000 0.853 15 Q CA -0.526 55.140 55.803 -0.228 0.000 0.856 15 Q CB 0.707 29.374 28.738 -0.119 0.000 1.413 15 Q HN 0.598 nan 8.270 nan 0.000 0.437 16 N N 4.735 123.182 118.700 -0.423 0.000 2.225 16 N HA -0.052 4.688 4.740 -0.000 0.000 0.257 16 N C -1.567 173.857 175.510 -0.143 0.000 1.252 16 N CA 0.179 53.022 53.050 -0.346 0.000 0.833 16 N CB 0.924 39.419 38.487 0.013 0.000 1.068 16 N HN 0.603 nan 8.380 nan 0.000 0.468 17 P HA 0.077 nan 4.420 nan 0.000 0.257 17 P C -0.318 176.965 177.300 -0.029 0.000 1.325 17 P CA 0.268 63.398 63.100 0.051 0.000 0.850 17 P CB 0.085 31.867 31.700 0.137 0.000 1.324 18 K N 1.117 121.352 120.400 -0.274 0.000 2.262 18 K HA 0.300 4.620 4.320 -0.000 0.000 0.282 18 K C -1.282 175.097 176.600 -0.368 0.000 1.066 18 K CA -0.522 55.672 56.287 -0.155 0.000 0.901 18 K CB 0.131 32.583 32.500 -0.080 0.000 1.089 18 K HN -0.172 nan 8.250 nan 0.000 0.476 19 F N 6.286 126.350 119.950 0.191 0.000 2.564 19 F HA 0.311 4.838 4.527 -0.000 0.000 0.368 19 F C -2.206 173.734 175.800 0.235 0.000 1.127 19 F CA -2.495 55.614 58.000 0.182 0.000 1.170 19 F CB 1.383 40.510 39.000 0.211 0.000 1.397 19 F HN 0.444 nan 8.300 nan 0.000 0.493 20 P HA 0.037 nan 4.420 nan 0.000 0.261 20 P C -0.567 177.003 177.300 0.450 0.000 1.183 20 P CA 0.802 64.095 63.100 0.323 0.000 0.761 20 P CB 0.333 32.215 31.700 0.302 0.000 0.785 21 H N 1.798 121.027 119.070 0.265 0.000 2.917 21 H HA 0.483 5.039 4.556 -0.000 0.000 0.299 21 H C -1.937 173.529 175.328 0.229 0.000 1.418 21 H CA -0.922 55.274 56.048 0.247 0.000 1.138 21 H CB 0.282 29.981 29.762 -0.104 0.000 1.830 21 H HN 0.132 nan 8.280 nan 0.000 0.514 22 L N 1.047 122.411 121.223 0.234 0.000 2.370 22 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 22 L C -0.072 176.892 176.870 0.158 0.000 1.002 22 L CA -0.854 54.010 54.840 0.039 0.000 0.818 22 L CB 2.647 44.597 42.059 -0.180 0.000 1.325 22 L HN 0.571 nan 8.230 nan 0.000 0.418 23 R N 1.700 122.266 120.500 0.111 0.000 2.502 23 R HA 0.459 4.799 4.340 -0.000 0.000 0.298 23 R C -1.490 174.866 176.300 0.093 0.000 1.018 23 R CA -0.588 55.624 56.100 0.186 0.000 0.899 23 R CB 1.309 31.776 30.300 0.278 0.000 1.181 23 R HN 0.345 nan 8.270 nan 0.000 0.444 24 F N 4.473 124.515 119.950 0.154 0.000 2.529 24 F HA 0.049 4.576 4.527 -0.000 0.000 0.365 24 F C 1.852 177.722 175.800 0.117 0.000 1.102 24 F CA -0.118 57.984 58.000 0.169 0.000 1.271 24 F CB 0.743 39.818 39.000 0.126 0.000 1.120 24 F HN 0.444 nan 8.300 nan 0.000 0.579 25 M N 0.759 120.491 119.600 0.220 0.000 2.159 25 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 25 M C 0.750 177.129 176.300 0.132 0.000 1.063 25 M CA 1.369 56.749 55.300 0.133 0.000 1.110 25 M CB -0.738 31.906 32.600 0.073 0.000 1.374 25 M HN 0.605 nan 8.290 nan 0.000 0.411 26 Q N 1.553 121.453 119.800 0.167 0.000 2.271 26 Q HA 0.215 4.555 4.340 -0.000 0.000 0.258 26 Q C -0.470 175.595 176.000 0.107 0.000 0.936 26 Q CA -0.395 55.476 55.803 0.114 0.000 0.909 26 Q CB 1.487 30.283 28.738 0.096 0.000 1.253 26 Q HN 0.365 nan 8.270 nan 0.000 0.440 27 T N 1.036 115.634 114.554 0.072 0.000 2.860 27 T HA 0.353 4.703 4.350 -0.000 0.000 0.299 27 T C 0.513 175.234 174.700 0.036 0.000 1.045 27 T CA -0.686 61.447 62.100 0.054 0.000 1.071 27 T CB 0.478 69.371 68.868 0.042 0.000 0.985 27 T HN 0.520 nan 8.240 nan 0.000 0.537 28 L N 2.507 123.745 121.223 0.024 0.000 2.466 28 L HA 0.429 4.769 4.340 -0.000 0.000 0.257 28 L C -1.561 175.319 176.870 0.017 0.000 1.189 28 L CA -2.231 52.617 54.840 0.012 0.000 0.813 28 L CB 0.267 42.331 42.059 0.010 0.000 1.118 28 L HN 0.577 nan 8.230 nan 0.000 0.471 29 P HA 0.219 nan 4.420 nan 0.000 0.284 29 P C -1.124 176.186 177.300 0.018 0.000 1.292 29 P CA -0.589 62.520 63.100 0.014 0.000 0.800 29 P CB 0.890 32.597 31.700 0.011 0.000 1.188 30 A N 0.163 122.993 122.820 0.017 0.000 2.462 30 A HA 0.482 4.802 4.320 -0.000 0.000 0.243 30 A C 0.312 177.910 177.584 0.024 0.000 1.076 30 A CA -0.070 51.978 52.037 0.018 0.000 0.773 30 A CB -0.531 18.475 19.000 0.009 0.000 1.010 30 A HN 0.451 nan 8.150 nan 0.000 0.493 31 V N 0.533 120.473 119.914 0.043 0.000 2.925 31 V HA 0.769 4.889 4.120 -0.000 0.000 0.311 31 V C 0.261 176.412 176.094 0.096 0.000 1.104 31 V CA -0.668 61.669 62.300 0.061 0.000 0.954 31 V CB 1.842 33.711 31.823 0.076 0.000 1.022 31 V HN 1.049 nan 8.190 nan 0.000 0.427 32 R N 1.214 121.736 120.500 0.037 0.000 2.437 32 R HA 0.543 4.883 4.340 -0.000 0.000 0.257 32 R C 0.140 176.294 176.300 -0.244 0.000 0.927 32 R CA -0.390 55.691 56.100 -0.031 0.000 1.078 32 R CB 0.545 30.803 30.300 -0.071 0.000 1.161 32 R HN 0.810 nan 8.270 nan 0.000 0.529 33 Q N 0.653 120.389 119.800 -0.105 0.000 2.418 33 Q HA 0.550 4.890 4.340 -0.000 0.000 0.282 33 Q C -2.065 173.995 176.000 0.101 0.000 1.044 33 Q CA -1.083 54.620 55.803 -0.167 0.000 0.813 33 Q CB 2.879 31.520 28.738 -0.160 0.000 1.428 33 Q HN 0.033 nan 8.270 nan 0.000 0.402 34 L N 0.334 121.682 121.223 0.208 0.000 2.549 34 L HA 0.537 4.877 4.340 -0.000 0.000 0.259 34 L C -1.622 175.335 176.870 0.145 0.000 0.934 34 L CA 0.161 55.063 54.840 0.103 0.000 0.865 34 L CB 2.814 44.774 42.059 -0.166 0.000 1.352 34 L HN 0.656 nan 8.230 nan 0.000 0.410 35 T N 3.473 118.093 114.554 0.111 0.000 2.840 35 T HA 0.663 5.013 4.350 -0.000 0.000 0.287 35 T C -1.113 173.661 174.700 0.123 0.000 0.991 35 T CA -0.377 61.829 62.100 0.176 0.000 0.964 35 T CB 1.473 70.457 68.868 0.193 0.000 0.954 35 T HN 0.264 nan 8.240 nan 0.000 0.438 36 V N 3.293 123.236 119.914 0.048 0.000 2.378 36 V HA 0.455 4.575 4.120 -0.000 0.000 0.288 36 V C -0.164 175.944 176.094 0.025 0.000 1.016 36 V CA -0.705 61.519 62.300 -0.126 0.000 0.840 36 V CB 1.110 32.650 31.823 -0.471 0.000 0.994 36 V HN 1.006 nan 8.190 nan 0.000 0.431 37 c N 5.472 124.104 118.600 0.052 0.000 2.561 37 c HA 0.957 5.527 4.570 -0.000 0.000 0.319 37 c C -0.308 173.713 174.090 -0.116 0.000 1.198 37 c CA -0.473 55.891 56.329 0.058 0.000 1.665 37 c CB 1.561 44.259 42.510 0.314 0.000 2.258 37 c HN 0.968 nan 8.230 nan 0.000 0.493 38 Q N 1.791 121.390 119.800 -0.336 0.000 2.776 38 Q HA 0.410 4.750 4.340 -0.000 0.000 0.289 38 Q C -2.010 173.731 176.000 -0.432 0.000 0.912 38 Q CA -0.761 54.831 55.803 -0.352 0.000 0.789 38 Q CB 1.097 29.664 28.738 -0.285 0.000 1.498 38 Q HN 0.787 nan 8.270 nan 0.000 0.408 39 R N 1.161 121.525 120.500 -0.228 0.000 2.346 39 R HA 0.750 5.090 4.340 -0.000 0.000 0.311 39 R C -0.060 176.413 176.300 0.289 0.000 0.983 39 R CA -0.339 55.768 56.100 0.012 0.000 0.880 39 R CB 1.023 31.289 30.300 -0.056 0.000 1.100 39 R HN 0.658 nan 8.270 nan 0.000 0.453 40 I N -1.572 119.237 120.570 0.398 0.000 2.769 40 I HA 0.513 4.683 4.170 -0.000 0.000 0.298 40 I C -1.041 175.214 176.117 0.230 0.000 1.128 40 I CA -1.006 60.495 61.300 0.335 0.000 1.031 40 I CB 2.443 40.498 38.000 0.091 0.000 1.235 40 I HN 0.442 nan 8.210 nan 0.000 0.423 41 K N 6.545 126.860 120.400 -0.142 0.000 2.575 41 K HA 0.519 4.839 4.320 -0.000 0.000 0.236 41 K C -2.797 173.648 176.600 -0.258 0.000 0.976 41 K CA -1.714 54.325 56.287 -0.414 0.000 0.985 41 K CB 1.694 33.512 32.500 -1.136 0.000 1.198 41 K HN 0.435 nan 8.250 nan 0.000 0.464 42 P HA 0.057 nan 4.420 nan 0.000 0.275 42 P C -0.297 176.902 177.300 -0.168 0.000 1.227 42 P CA -0.347 62.625 63.100 -0.214 0.000 0.781 42 P CB 0.524 32.268 31.700 0.073 0.000 0.906 43 F N 0.767 120.378 119.950 -0.564 0.000 2.731 43 F HA 0.132 4.659 4.527 -0.000 0.000 0.298 43 F C 1.224 176.888 175.800 -0.226 0.000 1.106 43 F CA 0.271 58.053 58.000 -0.362 0.000 1.329 43 F CB -0.735 38.052 39.000 -0.354 0.000 1.100 43 F HN 0.452 nan 8.300 nan 0.000 0.592 44 H N -4.118 114.938 119.070 -0.023 0.000 3.016 44 H HA 0.540 5.096 4.556 -0.000 0.000 0.362 44 H C 0.588 175.918 175.328 0.005 0.000 1.233 44 H CA -1.237 54.801 56.048 -0.017 0.000 1.124 44 H CB 0.702 30.443 29.762 -0.035 0.000 1.850 44 H HN -0.238 nan 8.280 nan 0.000 0.549 45 R N 0.280 120.922 120.500 0.236 0.000 2.119 45 R HA -0.005 4.335 4.340 -0.000 0.000 0.222 45 R C 0.228 176.660 176.300 0.221 0.000 1.088 45 R CA 0.580 56.790 56.100 0.184 0.000 0.984 45 R CB -0.086 30.278 30.300 0.107 0.000 0.884 45 R HN 0.785 nan 8.270 nan 0.000 0.447 46 N N 1.277 120.066 118.700 0.148 0.000 2.415 46 N HA -0.047 4.693 4.740 -0.000 0.000 0.248 46 N C -0.481 175.118 175.510 0.148 0.000 1.271 46 N CA 0.222 53.293 53.050 0.035 0.000 0.913 46 N CB 0.277 38.681 38.487 -0.138 0.000 1.129 46 N HN -0.235 nan 8.380 nan 0.000 0.444 47 T N 0.095 114.691 114.554 0.071 0.000 2.933 47 T HA 0.342 4.692 4.350 -0.000 0.000 0.306 47 T C 0.603 175.401 174.700 0.164 0.000 1.045 47 T CA 0.244 62.413 62.100 0.115 0.000 1.143 47 T CB 0.106 68.972 68.868 -0.003 0.000 1.003 47 T HN 0.698 nan 8.240 nan 0.000 0.540 48 G N 1.700 110.619 108.800 0.198 0.000 2.706 48 G HA2 0.557 4.517 3.960 -0.000 0.000 0.297 48 G HA3 0.557 4.517 3.960 -0.000 0.000 0.297 48 G C -1.878 173.039 174.900 0.028 0.000 1.403 48 G CA -0.760 44.536 45.100 0.326 0.000 0.954 48 G HN 0.569 nan 8.290 nan 0.000 0.500 49 Y N 1.485 121.896 120.300 0.184 0.000 2.326 49 Y HA 0.426 4.976 4.550 -0.000 0.000 0.337 49 Y C 1.311 177.170 175.900 -0.067 0.000 1.023 49 Y CA -0.611 57.511 58.100 0.036 0.000 1.143 49 Y CB 1.718 40.192 38.460 0.022 0.000 1.183 49 Y HN 0.387 nan 8.280 nan 0.000 0.485 50 I N 1.406 121.898 120.570 -0.129 0.000 2.499 50 I HA -0.036 4.134 4.170 -0.000 0.000 0.243 50 I C 0.021 176.087 176.117 -0.085 0.000 1.085 50 I CA 0.528 61.641 61.300 -0.312 0.000 1.422 50 I CB 0.274 37.916 38.000 -0.596 0.000 1.165 50 I HN 0.366 nan 8.210 nan 0.000 0.440 51 F N 1.641 121.500 119.950 -0.150 0.000 2.402 51 F HA 0.468 4.995 4.527 -0.000 0.000 0.355 51 F C 0.031 175.853 175.800 0.036 0.000 1.123 51 F CA -0.646 57.328 58.000 -0.044 0.000 1.021 51 F CB 1.269 40.246 39.000 -0.038 0.000 1.160 51 F HN -0.255 nan 8.300 nan 0.000 0.451 52 S N 6.601 122.188 115.700 -0.187 0.000 2.552 52 S HA 0.558 5.028 4.470 -0.000 0.000 0.314 52 S C -1.264 173.222 174.600 -0.190 0.000 1.099 52 S CA -0.527 57.625 58.200 -0.081 0.000 1.070 52 S CB 0.780 63.951 63.200 -0.048 0.000 0.998 52 S HN 0.853 nan 8.310 nan 0.000 0.474 53 C N 5.280 124.569 119.300 -0.018 0.000 2.369 53 C HA 0.921 5.381 4.460 -0.000 0.000 0.322 53 C C 0.015 175.022 174.990 0.028 0.000 1.258 53 C CA -0.058 58.955 59.018 -0.009 0.000 1.487 53 C CB -0.333 27.480 27.740 0.122 0.000 2.165 53 C HN 1.071 nan 8.230 nan 0.000 0.483 54 A N 4.422 127.246 122.820 0.006 0.000 2.414 54 A HA 0.920 5.240 4.320 -0.000 0.000 0.306 54 A C -0.094 177.498 177.584 0.013 0.000 1.054 54 A CA -0.220 51.821 52.037 0.006 0.000 0.724 54 A CB 1.594 20.585 19.000 -0.016 0.000 1.267 54 A HN 1.109 nan 8.150 nan 0.000 0.418 55 T N -1.448 113.116 114.554 0.016 0.000 2.940 55 T HA 0.536 4.886 4.350 -0.000 0.000 0.288 55 T C 1.371 176.074 174.700 0.005 0.000 1.045 55 T CA 0.132 62.242 62.100 0.018 0.000 1.018 55 T CB 1.144 70.032 68.868 0.033 0.000 1.151 55 T HN 1.353 nan 8.240 nan 0.000 0.529 56 S N 1.578 117.280 115.700 0.004 0.000 2.374 56 S HA -0.251 4.219 4.470 -0.000 0.000 0.227 56 S C 1.455 176.052 174.600 -0.006 0.000 1.037 56 S CA 1.713 59.910 58.200 -0.004 0.000 1.024 56 S CB -1.069 62.130 63.200 -0.001 0.000 0.861 56 S HN 0.908 nan 8.310 nan 0.000 0.456 57 N N 0.413 119.116 118.700 0.004 0.000 2.336 57 N HA 0.213 4.953 4.740 -0.000 0.000 0.189 57 N C 0.179 175.690 175.510 0.003 0.000 1.113 57 N CA 0.085 53.137 53.050 0.004 0.000 0.858 57 N CB 0.022 38.517 38.487 0.013 0.000 0.970 57 N HN 0.512 nan 8.380 nan 0.000 0.471 58 Q N 0.931 120.733 119.800 0.004 0.000 2.709 58 Q HA 0.131 4.471 4.340 -0.000 0.000 0.232 58 Q C -0.794 175.199 176.000 -0.012 0.000 0.856 58 Q CA -0.468 55.334 55.803 -0.003 0.000 0.788 58 Q CB 0.675 29.425 28.738 0.020 0.000 1.386 58 Q HN 0.227 nan 8.270 nan 0.000 0.453 59 D N 1.660 122.040 120.400 -0.033 0.000 2.348 59 D HA -0.072 4.568 4.640 -0.000 0.000 0.216 59 D C -0.421 175.850 176.300 -0.048 0.000 0.970 59 D CA 0.374 54.348 54.000 -0.044 0.000 0.889 59 D CB 0.338 41.099 40.800 -0.066 0.000 0.912 59 D HN 0.334 nan 8.370 nan 0.000 0.524 60 N N 0.737 119.406 118.700 -0.052 0.000 2.699 60 N HA 0.068 4.808 4.740 -0.000 0.000 0.317 60 N C 1.059 176.538 175.510 -0.051 0.000 1.661 60 N CA -0.288 52.722 53.050 -0.068 0.000 0.979 60 N CB 1.005 39.432 38.487 -0.099 0.000 1.329 60 N HN 0.056 nan 8.380 nan 0.000 0.497 61 Q N -0.314 119.491 119.800 0.009 0.000 2.050 61 Q HA 0.033 4.373 4.340 -0.000 0.000 0.202 61 Q C -0.283 175.769 176.000 0.085 0.000 0.980 61 Q CA 1.120 56.961 55.803 0.063 0.000 0.840 61 Q CB 0.186 28.996 28.738 0.121 0.000 0.898 61 Q HN 0.432 nan 8.270 nan 0.000 0.424 62 F N -0.226 119.682 119.950 -0.072 0.000 2.651 62 F HA 0.399 4.926 4.527 -0.000 0.000 0.329 62 F C -1.649 174.159 175.800 0.014 0.000 1.186 62 F CA -0.785 57.161 58.000 -0.089 0.000 1.046 62 F CB 1.108 40.082 39.000 -0.044 0.000 1.296 62 F HN -0.187 nan 8.300 nan 0.000 0.497 63 I N 4.814 125.251 120.570 -0.221 0.000 2.534 63 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 63 I C -0.532 175.477 176.117 -0.180 0.000 1.077 63 I CA -0.862 60.420 61.300 -0.030 0.000 1.051 63 I CB 2.394 40.407 38.000 0.022 0.000 1.234 63 I HN 0.600 nan 8.210 nan 0.000 0.425 64 T N 1.706 116.202 114.554 -0.098 0.000 2.929 64 T HA 0.841 5.191 4.350 -0.000 0.000 0.284 64 T C -0.081 174.506 174.700 -0.187 0.000 1.014 64 T CA -0.551 61.334 62.100 -0.357 0.000 1.051 64 T CB 1.868 70.326 68.868 -0.683 0.000 1.028 64 T HN 0.796 nan 8.240 nan 0.000 0.485 65 S N 1.490 117.072 115.700 -0.197 0.000 2.643 65 S HA 0.797 5.267 4.470 -0.000 0.000 0.270 65 S C -0.942 173.659 174.600 0.001 0.000 1.166 65 S CA -1.110 56.961 58.200 -0.215 0.000 0.815 65 S CB 1.488 64.368 63.200 -0.534 0.000 1.139 65 S HN 1.441 nan 8.310 nan 0.000 0.472 66 M N -0.080 119.549 119.600 0.049 0.000 2.682 66 M HA 0.882 5.362 4.480 -0.000 0.000 0.272 66 M C -2.060 174.371 176.300 0.219 0.000 1.232 66 M CA -0.974 54.397 55.300 0.119 0.000 0.849 66 M CB 1.868 34.505 32.600 0.062 0.000 1.695 66 M HN 1.284 nan 8.290 nan 0.000 0.481 67 Y N -1.604 118.711 120.300 0.025 0.000 2.662 67 Y HA 0.762 5.312 4.550 -0.000 0.000 0.334 67 Y C -2.505 173.371 175.900 -0.040 0.000 1.185 67 Y CA -1.383 56.715 58.100 -0.003 0.000 1.074 67 Y CB 0.776 39.185 38.460 -0.086 0.000 1.330 67 Y HN 0.598 nan 8.280 nan 0.000 0.458 68 V N 3.762 123.777 119.914 0.169 0.000 2.398 68 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 68 V C 0.029 176.210 176.094 0.145 0.000 1.026 68 V CA -1.067 61.253 62.300 0.034 0.000 0.868 68 V CB 1.270 33.112 31.823 0.032 0.000 0.982 68 V HN 0.767 nan 8.190 nan 0.000 0.443 69 K N 2.013 122.440 120.400 0.045 0.000 2.187 69 K HA 0.127 4.447 4.320 -0.000 0.000 0.247 69 K C 1.517 178.150 176.600 0.056 0.000 1.019 69 K CA 0.444 56.795 56.287 0.106 0.000 0.893 69 K CB 0.487 33.007 32.500 0.034 0.000 1.025 69 K HN 0.837 nan 8.250 nan 0.000 0.500 70 S N 0.519 116.246 115.700 0.046 0.000 2.387 70 S HA -0.198 4.272 4.470 -0.000 0.000 0.230 70 S C 1.110 175.718 174.600 0.014 0.000 1.035 70 S CA 1.880 60.094 58.200 0.023 0.000 1.014 70 S CB -0.514 62.694 63.200 0.014 0.000 0.836 70 S HN 0.755 nan 8.310 nan 0.000 0.466 71 D N 0.344 120.749 120.400 0.008 0.000 2.336 71 D HA 0.348 4.988 4.640 -0.000 0.000 0.229 71 D C 1.343 177.641 176.300 -0.002 0.000 1.061 71 D CA 0.514 54.515 54.000 0.002 0.000 0.875 71 D CB -0.640 40.158 40.800 -0.003 0.000 0.904 71 D HN 0.591 nan 8.370 nan 0.000 0.525 72 G N -0.740 108.057 108.800 -0.004 0.000 2.176 72 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 72 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 72 G C 0.411 175.285 174.900 -0.044 0.000 0.979 72 G CA 0.236 45.328 45.100 -0.013 0.000 0.641 72 G HN 0.431 nan 8.290 nan 0.000 0.530 73 T N 1.341 115.862 114.554 -0.055 0.000 2.901 73 T HA 0.451 4.801 4.350 -0.000 0.000 0.301 73 T C 0.392 175.000 174.700 -0.154 0.000 1.012 73 T CA 0.040 62.085 62.100 -0.091 0.000 1.135 73 T CB 1.690 70.510 68.868 -0.080 0.000 0.936 73 T HN 0.645 nan 8.240 nan 0.000 0.539 74 L N 4.114 125.229 121.223 -0.180 0.000 2.331 74 L HA 0.421 4.761 4.340 -0.000 0.000 0.278 74 L C -0.222 176.480 176.870 -0.281 0.000 1.106 74 L CA 0.006 54.706 54.840 -0.233 0.000 0.824 74 L CB 0.327 42.249 42.059 -0.227 0.000 1.142 74 L HN 0.493 nan 8.230 nan 0.000 0.443 75 N N 4.309 122.755 118.700 -0.423 0.000 2.399 75 N HA 0.569 5.309 4.740 -0.000 0.000 0.280 75 N C -1.553 173.811 175.510 -0.242 0.000 1.008 75 N CA -0.316 52.449 53.050 -0.474 0.000 0.894 75 N CB 1.490 39.331 38.487 -1.077 0.000 1.273 75 N HN 0.542 nan 8.380 nan 0.000 0.486 76 L N 1.426 122.614 121.223 -0.058 0.000 2.296 76 L HA 0.742 5.082 4.340 -0.000 0.000 0.286 76 L C 0.797 177.767 176.870 0.166 0.000 1.023 76 L CA -0.816 54.046 54.840 0.037 0.000 0.812 76 L CB 1.687 43.641 42.059 -0.175 0.000 1.223 76 L HN 0.499 nan 8.230 nan 0.000 0.421 77 G N 2.688 111.611 108.800 0.206 0.000 2.473 77 G HA2 0.722 4.682 3.960 -0.000 0.000 0.321 77 G HA3 0.722 4.682 3.960 -0.000 0.000 0.321 77 G C -1.833 173.003 174.900 -0.108 0.000 1.200 77 G CA -0.420 44.546 45.100 -0.223 0.000 0.963 77 G HN 0.357 nan 8.290 nan 0.000 0.483 78 L N -0.326 120.742 121.223 -0.258 0.000 2.445 78 L HA 0.692 5.032 4.340 -0.000 0.000 0.262 78 L C -0.724 175.943 176.870 -0.339 0.000 0.974 78 L CA -0.654 54.014 54.840 -0.286 0.000 0.822 78 L CB 2.459 44.400 42.059 -0.197 0.000 1.339 78 L HN 0.633 nan 8.230 nan 0.000 0.409 79 Q N 3.367 122.928 119.800 -0.398 0.000 2.304 79 Q HA 0.770 5.110 4.340 -0.000 0.000 0.270 79 Q C -2.176 173.562 176.000 -0.435 0.000 1.035 79 Q CA -0.694 54.918 55.803 -0.317 0.000 0.781 79 Q CB 2.316 30.945 28.738 -0.182 0.000 1.261 79 Q HN 0.597 nan 8.270 nan 0.000 0.444 80 V N 4.305 123.983 119.914 -0.393 0.000 2.588 80 V HA 0.305 4.425 4.120 -0.000 0.000 0.304 80 V C -0.166 175.712 176.094 -0.360 0.000 1.042 80 V CA -0.735 61.297 62.300 -0.447 0.000 0.877 80 V CB 1.536 32.977 31.823 -0.636 0.000 0.996 80 V HN 1.058 nan 8.190 nan 0.000 0.425 81 N N 4.047 122.530 118.700 -0.361 0.000 2.688 81 N HA -0.246 4.494 4.740 -0.000 0.000 0.258 81 N C 0.700 176.069 175.510 -0.235 0.000 1.016 81 N CA 1.458 54.276 53.050 -0.387 0.000 0.747 81 N CB -0.678 37.283 38.487 -0.877 0.000 0.895 81 N HN 1.833 nan 8.380 nan 0.000 0.543 82 A N -1.547 121.172 122.820 -0.168 0.000 2.816 82 A HA -0.258 4.062 4.320 -0.000 0.000 0.270 82 A C 1.093 178.609 177.584 -0.113 0.000 1.413 82 A CA 1.611 53.574 52.037 -0.123 0.000 0.866 82 A CB -2.454 16.491 19.000 -0.093 0.000 1.032 82 A HN 1.808 nan 8.150 nan 0.000 0.642 83 S N 0.157 115.775 115.700 -0.137 0.000 2.626 83 S HA 0.635 5.105 4.470 -0.000 0.000 0.257 83 S C 0.688 175.235 174.600 -0.088 0.000 1.288 83 S CA 0.218 58.354 58.200 -0.106 0.000 0.980 83 S CB 0.769 63.897 63.200 -0.120 0.000 0.975 83 S HN 2.017 nan 8.310 nan 0.000 0.577 84 S N 0.648 116.309 115.700 -0.065 0.000 2.614 84 S HA 0.298 4.768 4.470 -0.000 0.000 0.265 84 S C -0.130 174.420 174.600 -0.083 0.000 1.303 84 S CA -0.938 57.234 58.200 -0.046 0.000 1.000 84 S CB -0.237 62.952 63.200 -0.018 0.000 0.935 84 S HN 0.694 nan 8.310 nan 0.000 0.551 85 N N 2.037 120.689 118.700 -0.080 0.000 2.475 85 N HA 0.162 4.902 4.740 -0.000 0.000 0.267 85 N C -0.631 174.695 175.510 -0.306 0.000 1.169 85 N CA 0.068 52.982 53.050 -0.227 0.000 0.947 85 N CB 0.421 38.763 38.487 -0.242 0.000 1.061 85 N HN 0.477 nan 8.380 nan 0.000 0.466 86 K N 2.948 123.135 120.400 -0.356 0.000 2.240 86 K HA 0.303 4.623 4.320 -0.000 0.000 0.271 86 K C -0.654 175.736 176.600 -0.350 0.000 1.018 86 K CA -0.426 55.721 56.287 -0.233 0.000 0.874 86 K CB 0.744 33.169 32.500 -0.125 0.000 1.098 86 K HN 0.395 nan 8.250 nan 0.000 0.458 87 Y N 1.825 122.135 120.300 0.017 0.000 2.409 87 Y HA 0.499 5.049 4.550 -0.000 0.000 0.339 87 Y C 0.364 176.241 175.900 -0.039 0.000 1.033 87 Y CA -0.822 57.277 58.100 -0.002 0.000 1.094 87 Y CB 1.552 40.039 38.460 0.046 0.000 1.210 87 Y HN 0.336 nan 8.280 nan 0.000 0.456 88 I N 2.668 123.293 120.570 0.093 0.000 2.478 88 I HA 0.282 4.452 4.170 -0.000 0.000 0.287 88 I C -0.531 175.555 176.117 -0.052 0.000 1.042 88 I CA -0.813 60.482 61.300 -0.007 0.000 1.067 88 I CB 1.916 39.874 38.000 -0.070 0.000 1.233 88 I HN 0.622 nan 8.210 nan 0.000 0.431 89 S N 4.736 120.397 115.700 -0.066 0.000 2.584 89 S HA 0.466 4.936 4.470 -0.000 0.000 0.273 89 S C -0.430 174.106 174.600 -0.106 0.000 1.311 89 S CA -0.526 57.609 58.200 -0.107 0.000 1.034 89 S CB 1.206 64.351 63.200 -0.093 0.000 0.939 89 S HN 0.624 nan 8.310 nan 0.000 0.513 90 c N 4.387 122.916 118.600 -0.118 0.000 2.382 90 c HA 0.575 5.145 4.570 -0.000 0.000 0.327 90 c C -1.853 172.190 174.090 -0.077 0.000 1.250 90 c CA -1.416 54.853 56.329 -0.099 0.000 1.707 90 c CB 1.310 43.758 42.510 -0.104 0.000 2.272 90 c HN 0.764 nan 8.230 nan 0.000 0.506 91 P HA 0.236 nan 4.420 nan 0.000 0.231 91 P C -0.574 176.716 177.300 -0.018 0.000 1.756 91 P CA 0.748 63.828 63.100 -0.033 0.000 0.990 91 P CB -0.075 31.611 31.700 -0.023 0.000 1.973 92 I N -0.632 119.919 120.570 -0.032 0.000 2.644 92 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 92 I C -0.761 175.332 176.117 -0.040 0.000 1.180 92 I CA -1.149 60.144 61.300 -0.011 0.000 1.040 92 I CB 2.958 40.962 38.000 0.007 0.000 1.255 92 I HN -0.130 nan 8.210 nan 0.000 0.422 93 E N 7.756 127.957 120.200 0.001 0.000 2.259 93 E HA 0.286 4.636 4.350 -0.000 0.000 0.281 93 E C -1.076 175.519 176.600 -0.008 0.000 1.037 93 E CA -0.584 55.812 56.400 -0.005 0.000 0.854 93 E CB 0.875 30.592 29.700 0.027 0.000 1.051 93 E HN 0.416 nan 8.360 nan 0.000 0.409 94 I N 4.440 124.960 120.570 -0.084 0.000 2.342 94 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 94 I C -0.089 176.061 176.117 0.054 0.000 1.010 94 I CA -0.366 60.849 61.300 -0.140 0.000 1.308 94 I CB 1.216 39.059 38.000 -0.261 0.000 1.400 94 I HN 0.599 nan 8.210 nan 0.000 0.488 95 E N 6.916 127.253 120.200 0.228 0.000 2.114 95 E HA 0.373 4.723 4.350 -0.000 0.000 0.266 95 E C -0.344 176.375 176.600 0.198 0.000 0.896 95 E CA -0.783 55.727 56.400 0.183 0.000 0.750 95 E CB 1.720 31.527 29.700 0.179 0.000 1.121 95 E HN 0.419 nan 8.360 nan 0.000 0.413 96 L N 1.342 122.638 121.223 0.121 0.000 2.525 96 L HA 0.088 4.428 4.340 -0.000 0.000 0.278 96 L C 1.500 178.433 176.870 0.105 0.000 1.218 96 L CA 1.001 55.909 54.840 0.114 0.000 0.878 96 L CB 0.022 42.126 42.059 0.076 0.000 1.127 96 L HN 0.913 nan 8.230 nan 0.000 0.492 97 G N 1.264 110.137 108.800 0.122 0.000 2.194 97 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.236 97 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.236 97 G C 0.178 175.061 174.900 -0.029 0.000 0.987 97 G CA -0.474 44.668 45.100 0.070 0.000 0.635 97 G HN 0.502 nan 8.290 nan 0.000 0.520 98 Q N -0.818 118.987 119.800 0.008 0.000 2.226 98 Q HA 0.579 4.919 4.340 -0.000 0.000 0.256 98 Q C -0.341 175.507 176.000 -0.253 0.000 0.962 98 Q CA -0.711 55.029 55.803 -0.105 0.000 0.887 98 Q CB 1.048 29.735 28.738 -0.084 0.000 1.282 98 Q HN 0.390 nan 8.270 nan 0.000 0.449 99 W N 1.292 122.430 121.300 -0.269 0.000 2.261 99 W HA 0.362 5.022 4.660 -0.000 0.000 0.323 99 W C -0.494 175.677 176.519 -0.580 0.000 1.243 99 W CA 0.020 57.229 57.345 -0.228 0.000 1.210 99 W CB 0.634 30.037 29.460 -0.096 0.000 1.149 99 W HN 0.425 nan 8.180 nan 0.000 0.562 100 Y N 0.787 121.315 120.300 0.380 0.000 2.544 100 Y HA 0.191 4.741 4.550 -0.000 0.000 0.342 100 Y C -0.257 175.781 175.900 0.230 0.000 1.062 100 Y CA -1.355 56.892 58.100 0.245 0.000 1.023 100 Y CB 1.560 40.114 38.460 0.157 0.000 1.308 100 Y HN 0.296 nan 8.280 nan 0.000 0.457 101 H N 2.331 121.557 119.070 0.261 0.000 2.488 101 H HA 0.702 5.258 4.556 -0.000 0.000 0.322 101 H C -1.557 173.865 175.328 0.156 0.000 1.078 101 H CA -0.286 55.859 56.048 0.163 0.000 1.260 101 H CB 1.258 31.076 29.762 0.093 0.000 1.425 101 H HN 0.522 nan 8.280 nan 0.000 0.471 102 V N 5.022 124.850 119.914 -0.143 0.000 2.735 102 V HA 0.298 4.418 4.120 -0.000 0.000 0.310 102 V C -0.416 175.675 176.094 -0.005 0.000 1.061 102 V CA -0.658 61.647 62.300 0.009 0.000 0.913 102 V CB 1.950 33.780 31.823 0.012 0.000 1.005 102 V HN 0.885 nan 8.190 nan 0.000 0.428 103 c N 3.698 122.384 118.600 0.144 0.000 2.686 103 c HA 0.720 5.290 4.570 -0.000 0.000 0.318 103 c C -1.034 173.185 174.090 0.215 0.000 1.160 103 c CA -0.451 55.999 56.329 0.202 0.000 1.396 103 c CB 1.136 43.776 42.510 0.217 0.000 1.924 103 c HN 1.015 nan 8.230 nan 0.000 0.471 104 H N 2.276 121.426 119.070 0.132 0.000 2.481 104 H HA 0.613 5.169 4.556 -0.000 0.000 0.333 104 H C -0.488 174.980 175.328 0.234 0.000 1.066 104 H CA -0.191 55.958 56.048 0.167 0.000 1.209 104 H CB 1.634 31.470 29.762 0.122 0.000 1.445 104 H HN 0.437 nan 8.280 nan 0.000 0.488 105 V N 4.086 124.210 119.914 0.351 0.000 2.384 105 V HA 0.203 4.323 4.120 -0.000 0.000 0.287 105 V C -0.963 175.357 176.094 0.377 0.000 1.020 105 V CA -0.809 61.678 62.300 0.311 0.000 0.850 105 V CB 1.040 33.014 31.823 0.250 0.000 0.987 105 V HN 0.760 nan 8.190 nan 0.000 0.436 106 W N 4.598 126.025 121.300 0.212 0.000 2.785 106 W HA 0.703 5.363 4.660 -0.000 0.000 0.333 106 W C -0.479 176.131 176.519 0.152 0.000 1.062 106 W CA -0.591 56.883 57.345 0.215 0.000 1.233 106 W CB 2.081 31.780 29.460 0.398 0.000 1.413 106 W HN 0.468 nan 8.180 nan 0.000 0.489 107 S N 3.549 118.732 115.700 -0.862 0.000 2.756 107 S HA 0.439 4.908 4.470 -0.000 0.000 0.303 107 S C 0.630 174.492 174.600 -1.229 0.000 1.135 107 S CA 0.002 57.641 58.200 -0.935 0.000 1.066 107 S CB 0.876 63.841 63.200 -0.391 0.000 1.008 107 S HN 0.894 nan 8.310 nan 0.000 0.482 108 G N 2.933 110.827 108.800 -1.510 0.000 2.650 108 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.214 108 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.214 108 G C 1.147 175.895 174.900 -0.253 0.000 1.136 108 G CA 0.668 45.376 45.100 -0.653 0.000 0.789 108 G HN 0.629 nan 8.290 nan 0.000 0.536 109 V N 2.234 121.973 119.914 -0.292 0.000 2.295 109 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 109 V C 2.322 178.357 176.094 -0.098 0.000 1.049 109 V CA 2.268 64.479 62.300 -0.149 0.000 1.024 109 V CB -0.204 31.534 31.823 -0.141 0.000 0.648 109 V HN 0.633 nan 8.190 nan 0.000 0.447 110 D N -1.229 119.100 120.400 -0.118 0.000 2.469 110 D HA 0.187 4.827 4.640 -0.000 0.000 0.213 110 D C 1.489 177.770 176.300 -0.032 0.000 1.135 110 D CA 0.746 54.710 54.000 -0.060 0.000 0.834 110 D CB 0.429 41.195 40.800 -0.057 0.000 1.009 110 D HN 0.475 nan 8.370 nan 0.000 0.507 111 G N 1.353 110.124 108.800 -0.049 0.000 2.160 111 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.251 111 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.251 111 G C 0.102 175.047 174.900 0.075 0.000 1.008 111 G CA 0.222 45.359 45.100 0.062 0.000 0.724 111 G HN 0.623 nan 8.290 nan 0.000 0.514 112 R N -0.287 120.212 120.500 -0.001 0.000 2.368 112 R HA 0.732 5.072 4.340 -0.000 0.000 0.302 112 R C 0.280 176.642 176.300 0.105 0.000 1.002 112 R CA -0.790 55.334 56.100 0.040 0.000 0.929 112 R CB 0.559 30.862 30.300 0.004 0.000 1.073 112 R HN 0.343 nan 8.270 nan 0.000 0.464 113 M N 3.734 123.418 119.600 0.139 0.000 2.383 113 M HA 0.621 5.101 4.480 -0.000 0.000 0.325 113 M C -1.825 174.528 176.300 0.088 0.000 1.092 113 M CA -0.443 54.967 55.300 0.183 0.000 0.961 113 M CB 2.149 34.852 32.600 0.171 0.000 1.672 113 M HN 0.761 nan 8.290 nan 0.000 0.438 114 A N 3.973 126.853 122.820 0.100 0.000 2.520 114 A HA 0.745 5.065 4.320 -0.000 0.000 0.298 114 A C -1.401 176.171 177.584 -0.019 0.000 1.051 114 A CA -0.602 51.436 52.037 0.000 0.000 0.690 114 A CB 1.618 20.658 19.000 0.066 0.000 1.281 114 A HN 1.075 nan 8.150 nan 0.000 0.402 115 V N -0.749 119.014 119.914 -0.252 0.000 2.914 115 V HA 0.950 5.070 4.120 -0.000 0.000 0.314 115 V C -1.375 174.472 176.094 -0.413 0.000 1.084 115 V CA -0.957 61.200 62.300 -0.239 0.000 0.963 115 V CB 1.441 33.052 31.823 -0.354 0.000 1.025 115 V HN 0.813 nan 8.190 nan 0.000 0.432 116 Y N 1.302 121.551 120.300 -0.085 0.000 2.477 116 Y HA 0.870 5.420 4.550 -0.000 0.000 0.347 116 Y C 0.229 176.137 175.900 0.013 0.000 0.981 116 Y CA -0.410 57.678 58.100 -0.019 0.000 1.033 116 Y CB 2.442 40.912 38.460 0.017 0.000 1.245 116 Y HN 1.092 nan 8.280 nan 0.000 0.455 117 A N 2.359 125.272 122.820 0.155 0.000 2.330 117 A HA 0.608 4.928 4.320 -0.000 0.000 0.313 117 A C -0.238 177.460 177.584 0.190 0.000 1.124 117 A CA -0.852 51.273 52.037 0.147 0.000 0.774 117 A CB 0.251 19.287 19.000 0.061 0.000 1.198 117 A HN 0.892 nan 8.150 nan 0.000 0.465 118 N N 1.156 120.005 118.700 0.249 0.000 2.721 118 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 118 N C 1.011 176.588 175.510 0.111 0.000 1.072 118 N CA 2.568 55.738 53.050 0.201 0.000 0.710 118 N CB -1.166 37.431 38.487 0.183 0.000 0.993 118 N HN 2.137 nan 8.380 nan 0.000 0.547 119 G N -2.600 106.268 108.800 0.114 0.000 2.179 119 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 119 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 119 G C 0.003 174.977 174.900 0.123 0.000 0.977 119 G CA 0.594 45.713 45.100 0.032 0.000 0.641 119 G HN 0.577 nan 8.290 nan 0.000 0.533 120 S N 2.229 118.041 115.700 0.188 0.000 2.501 120 S HA 0.677 5.147 4.470 -0.000 0.000 0.301 120 S C -2.306 172.409 174.600 0.192 0.000 1.096 120 S CA -1.008 57.302 58.200 0.182 0.000 1.063 120 S CB 2.817 66.072 63.200 0.091 0.000 1.042 120 S HN 0.279 nan 8.310 nan 0.000 0.494 121 P HA 0.176 nan 4.420 nan 0.000 0.271 121 P C -0.197 176.943 177.300 -0.266 0.000 1.220 121 P CA -0.195 62.690 63.100 -0.357 0.000 0.768 121 P CB 0.485 32.079 31.700 -0.177 0.000 0.848 122 c N 2.610 120.993 118.600 -0.361 0.000 2.674 122 c HA 0.522 5.092 4.570 -0.000 0.000 0.276 122 c C 1.316 175.294 174.090 -0.188 0.000 1.300 122 c CA 0.909 57.112 56.329 -0.210 0.000 1.732 122 c CB -0.611 41.784 42.510 -0.191 0.000 2.076 122 c HN 0.852 nan 8.230 nan 0.000 0.548 123 G N 0.184 108.837 108.800 -0.246 0.000 2.369 123 G HA2 0.415 4.375 3.960 -0.000 0.000 0.307 123 G HA3 0.415 4.375 3.960 -0.000 0.000 0.307 123 G C -0.812 173.990 174.900 -0.162 0.000 1.327 123 G CA 0.101 45.103 45.100 -0.163 0.000 0.963 123 G HN 0.397 nan 8.290 nan 0.000 0.590 124 T N -2.479 112.020 114.554 -0.092 0.000 2.887 124 T HA 0.835 5.185 4.350 -0.000 0.000 0.292 124 T C -0.385 174.300 174.700 -0.025 0.000 1.087 124 T CA -0.454 61.612 62.100 -0.056 0.000 1.009 124 T CB 2.265 71.113 68.868 -0.033 0.000 1.203 124 T HN 1.425 nan 8.240 nan 0.000 0.518 125 M N 1.213 120.814 119.600 0.002 0.000 2.371 125 M HA 0.500 4.980 4.480 -0.000 0.000 0.287 125 M C -1.476 174.846 176.300 0.036 0.000 1.149 125 M CA -0.549 54.760 55.300 0.015 0.000 0.929 125 M CB 2.128 34.736 32.600 0.014 0.000 1.683 125 M HN 0.693 nan 8.290 nan 0.000 0.470 126 E N 2.198 122.418 120.200 0.032 0.000 2.280 126 E HA 0.353 4.703 4.350 -0.000 0.000 0.261 126 E C -0.415 176.217 176.600 0.054 0.000 1.088 126 E CA -0.137 56.288 56.400 0.041 0.000 0.915 126 E CB 0.568 30.284 29.700 0.027 0.000 1.141 126 E HN 0.812 nan 8.360 nan 0.000 0.433 127 N N -0.486 118.253 118.700 0.064 0.000 2.725 127 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 127 N C -1.100 174.467 175.510 0.096 0.000 1.031 127 N CA 0.429 53.524 53.050 0.074 0.000 0.720 127 N CB -1.119 37.397 38.487 0.049 0.000 0.930 127 N HN 0.081 nan 8.380 nan 0.000 0.543 128 V N -0.226 119.783 119.914 0.158 0.000 2.293 128 V HA 0.541 4.661 4.120 -0.000 0.000 0.275 128 V C 1.369 177.694 176.094 0.385 0.000 1.021 128 V CA 0.114 62.530 62.300 0.192 0.000 0.815 128 V CB 1.134 33.077 31.823 0.201 0.000 1.025 128 V HN 0.572 nan 8.190 nan 0.000 0.448 129 G N 3.812 112.762 108.800 0.250 0.000 2.249 129 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.273 129 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.273 129 G C 0.283 175.478 174.900 0.492 0.000 1.036 129 G CA 0.714 46.035 45.100 0.369 0.000 0.824 129 G HN 0.768 nan 8.290 nan 0.000 0.504 130 K N 0.012 120.583 120.400 0.285 0.000 2.447 130 K HA 0.411 4.731 4.320 -0.000 0.000 0.281 130 K C 1.678 178.390 176.600 0.186 0.000 1.031 130 K CA 0.965 57.368 56.287 0.193 0.000 1.019 130 K CB -0.277 32.292 32.500 0.115 0.000 0.918 130 K HN 1.415 nan 8.250 nan 0.000 0.476 131 G N 2.615 111.505 108.800 0.150 0.000 2.184 131 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 131 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 131 G C -0.174 174.845 174.900 0.198 0.000 0.975 131 G CA 0.714 45.891 45.100 0.128 0.000 0.642 131 G HN 0.872 nan 8.290 nan 0.000 0.536 132 H N 0.670 119.869 119.070 0.214 0.000 2.548 132 H HA 0.660 5.216 4.556 -0.000 0.000 0.331 132 H C 0.075 175.601 175.328 0.331 0.000 1.093 132 H CA 0.275 56.479 56.048 0.260 0.000 1.367 132 H CB 0.947 30.889 29.762 0.301 0.000 1.455 132 H HN 0.343 nan 8.280 nan 0.000 0.519 133 Q N 5.408 124.935 119.800 -0.455 0.000 2.325 133 Q HA 0.326 4.666 4.340 -0.000 0.000 0.270 133 Q C -0.877 174.818 176.000 -0.508 0.000 1.020 133 Q CA -0.818 54.825 55.803 -0.266 0.000 0.785 133 Q CB 0.999 29.671 28.738 -0.110 0.000 1.259 133 Q HN 0.732 nan 8.270 nan 0.000 0.452 134 I N 3.799 124.258 120.570 -0.184 0.000 2.581 134 I HA -0.008 4.162 4.170 -0.000 0.000 0.285 134 I C 0.515 176.622 176.117 -0.016 0.000 1.129 134 I CA 0.123 61.400 61.300 -0.038 0.000 1.397 134 I CB 0.571 38.638 38.000 0.112 0.000 1.399 134 I HN 0.657 nan 8.210 nan 0.000 0.537 135 S N 5.412 121.114 115.700 0.002 0.000 2.573 135 S HA 0.398 4.868 4.470 -0.000 0.000 0.277 135 S C 0.415 175.030 174.600 0.025 0.000 1.346 135 S CA -1.082 57.126 58.200 0.013 0.000 1.034 135 S CB 1.036 64.253 63.200 0.029 0.000 0.879 135 S HN 0.721 nan 8.310 nan 0.000 0.528 136 A N 1.248 124.079 122.820 0.019 0.000 2.483 136 A HA 0.526 4.846 4.320 -0.000 0.000 0.238 136 A C 1.468 179.066 177.584 0.023 0.000 1.070 136 A CA 0.037 52.087 52.037 0.020 0.000 0.770 136 A CB -1.155 17.855 19.000 0.016 0.000 1.008 136 A HN 2.411 nan 8.150 nan 0.000 0.497 137 G N 0.679 109.494 108.800 0.024 0.000 2.131 137 G HA2 0.096 4.056 3.960 -0.000 0.000 0.223 137 G HA3 0.096 4.056 3.960 -0.000 0.000 0.223 137 G C 0.707 175.624 174.900 0.028 0.000 0.990 137 G CA 0.322 45.437 45.100 0.025 0.000 0.671 137 G HN 1.941 nan 8.290 nan 0.000 0.521 138 G N 0.031 108.849 108.800 0.030 0.000 2.378 138 G HA2 0.507 4.467 3.960 -0.000 0.000 0.255 138 G HA3 0.507 4.467 3.960 -0.000 0.000 0.255 138 G C 0.172 175.087 174.900 0.025 0.000 1.270 138 G CA 0.759 45.877 45.100 0.030 0.000 0.876 138 G HN 0.472 nan 8.290 nan 0.000 0.521 139 T N 1.806 116.374 114.554 0.022 0.000 2.767 139 T HA 0.367 4.717 4.350 -0.000 0.000 0.288 139 T C 0.242 174.941 174.700 -0.001 0.000 0.963 139 T CA -0.235 61.886 62.100 0.034 0.000 1.019 139 T CB 1.475 70.368 68.868 0.042 0.000 0.923 139 T HN 0.261 nan 8.240 nan 0.000 0.468 140 V N 4.707 124.625 119.914 0.006 0.000 2.394 140 V HA 0.476 4.596 4.120 -0.000 0.000 0.282 140 V C -0.026 176.089 176.094 0.036 0.000 1.031 140 V CA -0.586 61.638 62.300 -0.127 0.000 0.881 140 V CB 1.559 33.210 31.823 -0.288 0.000 0.982 140 V HN 0.644 nan 8.190 nan 0.000 0.451 141 V N 5.853 125.724 119.914 -0.072 0.000 2.604 141 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 141 V C -0.487 175.573 176.094 -0.056 0.000 1.043 141 V CA -0.607 61.716 62.300 0.039 0.000 0.888 141 V CB 2.166 34.035 31.823 0.076 0.000 0.995 141 V HN 0.586 nan 8.190 nan 0.000 0.429 142 I N 3.331 123.918 120.570 0.027 0.000 2.404 142 I HA 0.619 4.789 4.170 -0.000 0.000 0.293 142 I C 1.122 177.128 176.117 -0.185 0.000 0.992 142 I CA 0.253 61.532 61.300 -0.035 0.000 1.149 142 I CB 0.752 38.823 38.000 0.119 0.000 1.315 142 I HN 0.900 nan 8.210 nan 0.000 0.446 143 G N 5.093 113.680 108.800 -0.355 0.000 2.217 143 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.246 143 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.246 143 G C 0.180 174.966 174.900 -0.190 0.000 0.990 143 G CA -0.305 44.503 45.100 -0.486 0.000 0.627 143 G HN 0.515 nan 8.290 nan 0.000 0.522 144 Q N -0.340 119.326 119.800 -0.223 0.000 2.495 144 Q HA 0.569 4.909 4.340 -0.000 0.000 0.287 144 Q C -1.275 174.656 176.000 -0.115 0.000 1.078 144 Q CA -0.792 54.844 55.803 -0.279 0.000 0.793 144 Q CB 1.820 29.931 28.738 -1.045 0.000 1.459 144 Q HN 0.256 nan 8.270 nan 0.000 0.422 145 E N 1.803 121.999 120.200 -0.007 0.000 2.134 145 E HA 0.203 4.553 4.350 -0.000 0.000 0.278 145 E C -1.004 175.646 176.600 0.084 0.000 0.959 145 E CA -0.317 56.055 56.400 -0.047 0.000 0.783 145 E CB 0.970 30.505 29.700 -0.274 0.000 1.095 145 E HN 0.421 nan 8.360 nan 0.000 0.399 146 Q N 2.864 122.700 119.800 0.059 0.000 2.288 146 Q HA 0.156 4.496 4.340 -0.000 0.000 0.254 146 Q C -0.227 175.724 176.000 -0.082 0.000 0.932 146 Q CA -0.131 55.688 55.803 0.026 0.000 0.902 146 Q CB 1.047 29.793 28.738 0.013 0.000 1.203 146 Q HN 0.368 nan 8.270 nan 0.000 0.415 147 D N 1.033 121.350 120.400 -0.138 0.000 2.469 147 D HA 0.118 4.758 4.640 -0.000 0.000 0.213 147 D C -0.313 175.906 176.300 -0.136 0.000 1.135 147 D CA 0.508 54.429 54.000 -0.131 0.000 0.834 147 D CB 0.764 41.482 40.800 -0.136 0.000 1.009 147 D HN 0.330 nan 8.370 nan 0.000 0.507 148 K N 0.298 120.599 120.400 -0.166 0.000 2.575 148 K HA 0.317 4.637 4.320 -0.000 0.000 0.279 148 K C -1.084 175.428 176.600 -0.146 0.000 0.969 148 K CA -0.672 55.525 56.287 -0.150 0.000 0.868 148 K CB 1.877 34.267 32.500 -0.183 0.000 1.457 148 K HN -0.237 nan 8.250 nan 0.000 0.426 149 I N 3.055 123.567 120.570 -0.098 0.000 2.752 149 I HA -0.046 4.124 4.170 -0.000 0.000 0.286 149 I C 1.222 177.285 176.117 -0.088 0.000 1.180 149 I CA 1.749 63.010 61.300 -0.066 0.000 1.404 149 I CB 0.000 37.980 38.000 -0.034 0.000 1.389 149 I HN 1.039 nan 8.210 nan 0.000 0.549 150 G N 4.120 112.887 108.800 -0.056 0.000 2.168 150 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.257 150 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.257 150 G C 0.318 175.024 174.900 -0.323 0.000 0.997 150 G CA 0.130 45.210 45.100 -0.033 0.000 0.708 150 G HN 1.152 nan 8.290 nan 0.000 0.520 151 G N -2.928 105.488 108.800 -0.640 0.000 2.664 151 G HA2 0.682 4.642 3.960 -0.000 0.000 0.303 151 G HA3 0.682 4.642 3.960 -0.000 0.000 0.303 151 G C 0.982 175.214 174.900 -1.114 0.000 1.243 151 G CA 1.169 45.505 45.100 -1.275 0.000 0.826 151 G HN 2.015 nan 8.290 nan 0.000 0.498 152 G N -0.869 107.415 108.800 -0.860 0.000 2.246 152 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.273 152 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.273 152 G C 0.116 174.744 174.900 -0.453 0.000 1.055 152 G CA 0.476 45.269 45.100 -0.512 0.000 0.851 152 G HN 0.907 nan 8.290 nan 0.000 0.500 153 F N 0.277 119.936 119.950 -0.486 0.000 2.450 153 F HA 0.535 5.062 4.527 -0.000 0.000 0.339 153 F C 1.066 176.608 175.800 -0.430 0.000 1.146 153 F CA -0.782 56.891 58.000 -0.545 0.000 1.267 153 F CB 0.645 39.122 39.000 -0.871 0.000 1.178 153 F HN 0.197 nan 8.300 nan 0.000 0.585 154 E N 0.764 121.029 120.200 0.108 0.000 2.246 154 E HA 0.114 4.464 4.350 -0.000 0.000 0.266 154 E C 0.476 177.281 176.600 0.341 0.000 0.880 154 E CA -0.463 56.065 56.400 0.213 0.000 0.762 154 E CB 2.006 31.768 29.700 0.104 0.000 1.180 154 E HN 0.724 nan 8.360 nan 0.000 0.416 155 E N 2.563 123.020 120.200 0.428 0.000 2.114 155 E HA -0.281 4.069 4.350 -0.000 0.000 0.199 155 E C 1.647 178.346 176.600 0.164 0.000 1.008 155 E CA 1.573 58.137 56.400 0.272 0.000 0.810 155 E CB 0.266 30.052 29.700 0.144 0.000 0.739 155 E HN 0.503 nan 8.360 nan 0.000 0.456 156 Q N -0.004 119.876 119.800 0.134 0.000 2.488 156 Q HA -0.133 4.207 4.340 -0.000 0.000 0.211 156 Q C 0.578 176.666 176.000 0.146 0.000 0.967 156 Q CA 1.139 56.998 55.803 0.092 0.000 0.926 156 Q CB 0.120 28.899 28.738 0.068 0.000 0.992 156 Q HN 0.447 nan 8.270 nan 0.000 0.506 157 E N 1.247 121.572 120.200 0.209 0.000 2.526 157 E HA 0.100 4.450 4.350 -0.000 0.000 0.208 157 E C -0.005 176.820 176.600 0.375 0.000 0.997 157 E CA 0.087 56.692 56.400 0.343 0.000 0.961 157 E CB 0.827 30.659 29.700 0.220 0.000 1.030 157 E HN 0.378 nan 8.360 nan 0.000 0.483 158 S N 0.184 116.047 115.700 0.272 0.000 2.614 158 S HA 0.246 4.716 4.470 -0.000 0.000 0.265 158 S C -0.604 174.196 174.600 0.332 0.000 1.303 158 S CA -0.733 57.619 58.200 0.253 0.000 1.000 158 S CB 0.925 64.256 63.200 0.219 0.000 0.935 158 S HN 0.303 nan 8.310 nan 0.000 0.551 159 W N 1.305 122.635 121.300 0.049 0.000 2.538 159 W HA 0.616 5.276 4.660 -0.000 0.000 0.322 159 W C -1.018 175.442 176.519 -0.098 0.000 1.028 159 W CA -0.315 57.023 57.345 -0.012 0.000 1.228 159 W CB 1.721 31.089 29.460 -0.153 0.000 1.356 159 W HN 0.730 nan 8.180 nan 0.000 0.452 160 S N 3.524 118.768 115.700 -0.760 0.000 2.501 160 S HA 0.934 5.404 4.470 -0.000 0.000 0.301 160 S C 0.062 173.758 174.600 -1.506 0.000 1.096 160 S CA 0.077 57.893 58.200 -0.641 0.000 1.063 160 S CB 1.587 64.717 63.200 -0.117 0.000 1.042 160 S HN 0.959 nan 8.310 nan 0.000 0.494 161 G N 1.865 109.861 108.800 -1.339 0.000 2.339 161 G HA2 0.240 4.200 3.960 -0.000 0.000 0.275 161 G HA3 0.240 4.200 3.960 -0.000 0.000 0.275 161 G C -2.139 172.223 174.900 -0.897 0.000 1.323 161 G CA -0.870 42.975 45.100 -2.093 0.000 0.927 161 G HN 0.563 nan 8.290 nan 0.000 0.486 162 E N -0.732 119.118 120.200 -0.583 0.000 2.195 162 E HA 0.695 5.045 4.350 -0.000 0.000 0.271 162 E C -0.898 175.845 176.600 0.238 0.000 0.923 162 E CA -0.642 55.699 56.400 -0.098 0.000 0.790 162 E CB 2.727 32.289 29.700 -0.230 0.000 1.155 162 E HN 0.535 nan 8.360 nan 0.000 0.402 163 L N 1.628 123.085 121.223 0.391 0.000 2.422 163 L HA 0.696 5.036 4.340 -0.000 0.000 0.264 163 L C -1.180 175.778 176.870 0.146 0.000 0.984 163 L CA -0.233 54.797 54.840 0.316 0.000 0.819 163 L CB 1.974 44.205 42.059 0.287 0.000 1.330 163 L HN 0.597 nan 8.230 nan 0.000 0.410 164 S N 1.865 117.498 115.700 -0.112 0.000 2.588 164 S HA 0.399 4.869 4.470 -0.000 0.000 0.269 164 S C -1.020 173.133 174.600 -0.745 0.000 1.157 164 S CA -0.256 57.675 58.200 -0.448 0.000 0.824 164 S CB 1.530 64.644 63.200 -0.144 0.000 1.126 164 S HN 0.866 nan 8.310 nan 0.000 0.464 165 D N 0.531 120.303 120.400 -1.047 0.000 2.689 165 D HA -0.158 4.482 4.640 -0.000 0.000 0.237 165 D C -0.600 175.429 176.300 -0.452 0.000 1.148 165 D CA 0.733 54.417 54.000 -0.527 0.000 0.656 165 D CB -1.122 39.569 40.800 -0.181 0.000 1.050 165 D HN 0.559 nan 8.370 nan 0.000 0.426 166 L N 1.351 122.156 121.223 -0.697 0.000 2.369 166 L HA 0.278 4.618 4.340 -0.000 0.000 0.279 166 L C -0.317 176.524 176.870 -0.048 0.000 1.108 166 L CA 0.495 55.165 54.840 -0.283 0.000 0.852 166 L CB 0.868 42.814 42.059 -0.189 0.000 1.169 166 L HN -0.004 nan 8.230 nan 0.000 0.452 167 Q N 5.131 124.854 119.800 -0.128 0.000 2.321 167 Q HA 0.561 4.901 4.340 -0.000 0.000 0.270 167 Q C -1.336 174.415 176.000 -0.416 0.000 1.032 167 Q CA -0.556 55.056 55.803 -0.319 0.000 0.784 167 Q CB 2.450 30.952 28.738 -0.394 0.000 1.264 167 Q HN 0.490 nan 8.270 nan 0.000 0.448 168 V N 2.305 121.904 119.914 -0.525 0.000 2.588 168 V HA 0.546 4.666 4.120 -0.000 0.000 0.304 168 V C -0.758 175.087 176.094 -0.415 0.000 1.042 168 V CA -0.754 61.333 62.300 -0.354 0.000 0.877 168 V CB 2.037 33.700 31.823 -0.266 0.000 0.996 168 V HN 0.617 nan 8.190 nan 0.000 0.425 169 W N 2.382 123.631 121.300 -0.085 0.000 2.781 169 W HA 0.399 5.059 4.660 -0.000 0.000 0.345 169 W C -0.146 176.333 176.519 -0.067 0.000 1.085 169 W CA -0.652 56.657 57.345 -0.059 0.000 1.198 169 W CB 2.219 31.650 29.460 -0.048 0.000 1.423 169 W HN 0.747 nan 8.180 nan 0.000 0.532 170 D N 0.159 120.663 120.400 0.173 0.000 2.706 170 D HA 0.104 4.744 4.640 -0.000 0.000 0.236 170 D C -0.051 176.294 176.300 0.074 0.000 1.231 170 D CA 0.266 54.317 54.000 0.085 0.000 0.828 170 D CB 0.225 41.053 40.800 0.047 0.000 1.015 170 D HN 0.319 nan 8.370 nan 0.000 0.484 171 E N -0.562 119.697 120.200 0.098 0.000 2.416 171 E HA 0.617 4.967 4.350 -0.000 0.000 0.273 171 E C -1.158 175.438 176.600 -0.006 0.000 0.935 171 E CA -1.376 55.035 56.400 0.018 0.000 0.784 171 E CB 2.151 31.849 29.700 -0.004 0.000 1.301 171 E HN 0.098 nan 8.360 nan 0.000 0.454 172 A N 2.282 125.068 122.820 -0.055 0.000 2.582 172 A HA 0.328 4.648 4.320 -0.000 0.000 0.336 172 A C -0.432 177.097 177.584 -0.092 0.000 1.445 172 A CA -0.476 51.530 52.037 -0.052 0.000 0.997 172 A CB -0.445 18.511 19.000 -0.073 0.000 1.148 172 A HN 0.312 nan 8.150 nan 0.000 0.514 173 L N 2.189 123.323 121.223 -0.148 0.000 2.529 173 L HA 0.124 4.464 4.340 -0.000 0.000 0.287 173 L C 1.650 178.413 176.870 -0.180 0.000 1.241 173 L CA 1.037 55.727 54.840 -0.249 0.000 0.857 173 L CB 0.180 41.991 42.059 -0.414 0.000 1.113 173 L HN 0.803 nan 8.230 nan 0.000 0.504 174 T N -1.265 113.186 114.554 -0.171 0.000 2.816 174 T HA 0.150 4.500 4.350 -0.000 0.000 0.282 174 T C 1.303 175.916 174.700 -0.145 0.000 0.993 174 T CA -0.128 61.916 62.100 -0.094 0.000 0.994 174 T CB 0.585 69.426 68.868 -0.045 0.000 1.025 174 T HN 0.628 nan 8.240 nan 0.000 0.529 175 T N 0.266 114.811 114.554 -0.015 0.000 2.684 175 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 175 T C 1.643 176.302 174.700 -0.069 0.000 1.036 175 T CA 2.210 64.325 62.100 0.024 0.000 1.148 175 T CB -0.770 68.218 68.868 0.199 0.000 0.863 175 T HN 0.921 nan 8.240 nan 0.000 0.436 176 H N 1.184 120.199 119.070 -0.092 0.000 2.353 176 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 176 H C 2.334 177.570 175.328 -0.154 0.000 1.090 176 H CA 1.713 57.703 56.048 -0.098 0.000 1.327 176 H CB -0.184 29.533 29.762 -0.074 0.000 1.383 176 H HN 0.404 nan 8.280 nan 0.000 0.508 177 Q N -0.432 119.176 119.800 -0.319 0.000 2.124 177 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 177 Q C 2.517 178.250 176.000 -0.445 0.000 0.977 177 Q CA 1.506 57.062 55.803 -0.412 0.000 0.850 177 Q CB 0.058 28.589 28.738 -0.345 0.000 0.901 177 Q HN 0.346 nan 8.270 nan 0.000 0.429 178 V N 1.299 120.932 119.914 -0.468 0.000 2.407 178 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 178 V C 2.475 178.348 176.094 -0.368 0.000 1.055 178 V CA 1.997 64.007 62.300 -0.483 0.000 1.049 178 V CB -0.724 30.584 31.823 -0.859 0.000 0.662 178 V HN 0.488 nan 8.190 nan 0.000 0.455 179 S N 0.792 116.291 115.700 -0.335 0.000 2.402 179 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 179 S C 2.040 176.477 174.600 -0.272 0.000 1.021 179 S CA 1.716 59.769 58.200 -0.245 0.000 0.974 179 S CB -0.847 62.251 63.200 -0.170 0.000 0.800 179 S HN 0.751 nan 8.310 nan 0.000 0.484 180 T N -0.479 113.866 114.554 -0.348 0.000 3.023 180 T HA 0.126 4.476 4.350 -0.000 0.000 0.266 180 T C 1.701 176.278 174.700 -0.205 0.000 1.093 180 T CA 0.826 62.762 62.100 -0.272 0.000 1.129 180 T CB -0.631 68.056 68.868 -0.302 0.000 0.899 180 T HN 0.245 nan 8.240 nan 0.000 0.491 181 V N 1.813 121.588 119.914 -0.232 0.000 2.346 181 V HA 0.089 4.209 4.120 -0.000 0.000 0.244 181 V C 3.246 179.163 176.094 -0.295 0.000 1.037 181 V CA 1.398 63.609 62.300 -0.148 0.000 1.029 181 V CB -1.286 30.497 31.823 -0.067 0.000 0.663 181 V HN 0.641 nan 8.190 nan 0.000 0.454 182 A N -0.476 122.024 122.820 -0.534 0.000 1.933 182 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 182 A C 1.728 179.098 177.584 -0.356 0.000 1.175 182 A CA 1.274 52.813 52.037 -0.830 0.000 0.628 182 A CB -0.563 18.061 19.000 -0.626 0.000 0.814 182 A HN 0.464 nan 8.150 nan 0.000 0.444 183 S N -0.814 114.754 115.700 -0.219 0.000 2.673 183 S HA -0.042 4.428 4.470 -0.000 0.000 0.308 183 S C 1.184 175.728 174.600 -0.093 0.000 1.246 183 S CA 0.093 58.219 58.200 -0.123 0.000 1.077 183 S CB -0.217 62.924 63.200 -0.099 0.000 0.814 183 S HN 0.442 nan 8.310 nan 0.000 0.503 184 c N 4.525 123.084 118.600 -0.069 0.000 2.425 184 c HA -0.027 4.543 4.570 -0.000 0.000 0.277 184 c C 2.036 176.101 174.090 -0.042 0.000 1.280 184 c CA 0.517 56.812 56.329 -0.055 0.000 1.744 184 c CB -1.144 41.335 42.510 -0.051 0.000 1.989 184 c HN 0.869 nan 8.230 nan 0.000 0.491 185 N N 0.275 118.954 118.700 -0.035 0.000 2.251 185 N HA 0.129 4.869 4.740 -0.000 0.000 0.217 185 N C 0.700 176.196 175.510 -0.023 0.000 1.124 185 N CA 0.230 53.266 53.050 -0.023 0.000 0.843 185 N CB 0.194 38.671 38.487 -0.017 0.000 1.024 185 N HN 0.558 nan 8.380 nan 0.000 0.501 186 G N 1.158 109.938 108.800 -0.033 0.000 2.504 186 G HA2 0.230 4.190 3.960 -0.000 0.000 0.257 186 G HA3 0.230 4.190 3.960 -0.000 0.000 0.257 186 G C 1.255 176.144 174.900 -0.018 0.000 1.451 186 G CA -0.499 44.581 45.100 -0.033 0.000 1.059 186 G HN 0.201 nan 8.290 nan 0.000 0.550 187 I N -3.256 117.305 120.570 -0.015 0.000 2.928 187 I HA 0.168 4.338 4.170 -0.000 0.000 0.266 187 I C 0.383 176.513 176.117 0.022 0.000 1.234 187 I CA 0.091 61.394 61.300 0.005 0.000 1.483 187 I CB -0.176 37.829 38.000 0.007 0.000 1.097 187 I HN 0.097 nan 8.210 nan 0.000 0.455 188 R N 0.434 120.944 120.500 0.018 0.000 3.059 188 R HA -0.111 4.229 4.340 -0.000 0.000 0.251 188 R C -2.212 174.141 176.300 0.089 0.000 0.886 188 R CA 0.114 56.241 56.100 0.045 0.000 0.634 188 R CB -2.249 28.072 30.300 0.034 0.000 1.282 188 R HN 0.388 nan 8.270 nan 0.000 0.487 189 P HA 0.095 nan 4.420 nan 0.000 0.269 189 P C -0.023 177.409 177.300 0.220 0.000 1.217 189 P CA 0.108 63.347 63.100 0.232 0.000 0.783 189 P CB 0.619 32.532 31.700 0.356 0.000 0.898 190 R N 0.845 121.441 120.500 0.160 0.000 2.437 190 R HA 0.523 4.863 4.340 -0.000 0.000 0.310 190 R C 0.393 176.498 176.300 -0.325 0.000 0.955 190 R CA -0.696 55.375 56.100 -0.048 0.000 0.851 190 R CB 1.643 31.940 30.300 -0.004 0.000 1.161 190 R HN 0.584 nan 8.270 nan 0.000 0.446 191 G N 1.338 109.611 108.800 -0.879 0.000 2.554 191 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.238 191 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.238 191 G C 0.793 175.284 174.900 -0.681 0.000 1.259 191 G CA -0.468 43.705 45.100 -1.545 0.000 0.843 191 G HN 0.834 nan 8.290 nan 0.000 0.582 192 N N 0.795 119.174 118.700 -0.535 0.000 2.424 192 N HA -0.090 4.650 4.740 -0.000 0.000 0.178 192 N C 1.565 176.996 175.510 -0.133 0.000 1.060 192 N CA 0.803 53.757 53.050 -0.161 0.000 0.901 192 N CB 0.147 38.646 38.487 0.019 0.000 0.979 192 N HN 0.265 nan 8.380 nan 0.000 0.451 193 V N 0.684 120.486 119.914 -0.187 0.000 2.436 193 V HA 0.272 4.392 4.120 -0.000 0.000 0.240 193 V C 1.049 177.054 176.094 -0.149 0.000 1.040 193 V CA 0.730 62.954 62.300 -0.125 0.000 1.052 193 V CB 0.174 31.932 31.823 -0.108 0.000 0.707 193 V HN 0.134 nan 8.190 nan 0.000 0.469 194 I N -0.085 120.354 120.570 -0.219 0.000 2.499 194 I HA 0.372 4.542 4.170 -0.000 0.000 0.288 194 I C -0.750 175.272 176.117 -0.157 0.000 1.048 194 I CA -0.048 61.141 61.300 -0.185 0.000 1.062 194 I CB 2.087 39.911 38.000 -0.293 0.000 1.238 194 I HN 0.063 nan 8.210 nan 0.000 0.426 195 S N 6.745 122.428 115.700 -0.028 0.000 2.498 195 S HA 0.275 4.745 4.470 -0.000 0.000 0.317 195 S C -0.630 174.097 174.600 0.212 0.000 1.090 195 S CA -0.558 57.651 58.200 0.016 0.000 1.089 195 S CB 0.913 64.104 63.200 -0.016 0.000 0.997 195 S HN 0.623 nan 8.310 nan 0.000 0.470 196 W N 7.478 128.802 121.300 0.040 0.000 2.513 196 W HA -0.051 4.609 4.660 -0.000 0.000 0.339 196 W C 0.169 176.781 176.519 0.156 0.000 1.257 196 W CA 0.210 57.637 57.345 0.138 0.000 1.280 196 W CB 0.092 29.606 29.460 0.090 0.000 1.214 196 W HN 0.817 nan 8.180 nan 0.000 0.567 197 M N 2.683 122.105 119.600 -0.298 0.000 2.907 197 M HA -0.298 4.182 4.480 -0.000 0.000 0.186 197 M C 0.476 176.702 176.300 -0.122 0.000 0.631 197 M CA 1.664 56.765 55.300 -0.332 0.000 0.700 197 M CB -2.154 30.206 32.600 -0.399 0.000 2.523 197 M HN 0.609 nan 8.290 nan 0.000 0.323 198 E N -0.723 119.477 120.200 -0.000 0.000 2.511 198 E HA 0.151 4.501 4.350 -0.000 0.000 0.209 198 E C -0.098 176.528 176.600 0.044 0.000 0.986 198 E CA -0.084 56.320 56.400 0.006 0.000 0.974 198 E CB 0.874 30.587 29.700 0.021 0.000 1.030 198 E HN 0.444 nan 8.360 nan 0.000 0.490 199 D N 1.367 121.848 120.400 0.134 0.000 2.481 199 D HA 0.190 4.830 4.640 -0.000 0.000 0.246 199 D C -0.674 175.778 176.300 0.254 0.000 1.109 199 D CA -0.133 54.001 54.000 0.223 0.000 0.845 199 D CB 1.980 42.970 40.800 0.318 0.000 1.160 199 D HN -0.161 nan 8.370 nan 0.000 0.534 200 S N 1.783 117.525 115.700 0.071 0.000 2.558 200 S HA 0.247 4.717 4.470 -0.000 0.000 0.291 200 S C -0.052 174.507 174.600 -0.068 0.000 1.306 200 S CA 0.060 58.190 58.200 -0.117 0.000 1.056 200 S CB -0.010 63.130 63.200 -0.101 0.000 0.836 200 S HN 0.404 nan 8.310 nan 0.000 0.504 201 F N -0.943 118.843 119.950 -0.273 0.000 2.619 201 F HA 0.689 5.216 4.527 -0.000 0.000 0.308 201 F C -1.085 174.561 175.800 -0.258 0.000 1.097 201 F CA -1.535 56.214 58.000 -0.418 0.000 0.953 201 F CB 0.431 38.848 39.000 -0.972 0.000 1.287 201 F HN 0.218 nan 8.300 nan 0.000 0.446 202 V N 2.439 122.398 119.914 0.075 0.000 2.546 202 V HA 0.697 4.817 4.120 -0.000 0.000 0.284 202 V C 0.321 176.469 176.094 0.089 0.000 1.050 202 V CA -0.185 62.136 62.300 0.035 0.000 0.981 202 V CB 0.941 32.788 31.823 0.040 0.000 0.990 202 V HN 1.118 nan 8.190 nan 0.000 0.474 203 A N 3.771 126.612 122.820 0.035 0.000 2.304 203 A HA 0.756 5.076 4.320 -0.000 0.000 0.323 203 A C -0.674 176.860 177.584 -0.084 0.000 1.195 203 A CA -0.362 51.682 52.037 0.011 0.000 0.826 203 A CB 1.062 20.096 19.000 0.057 0.000 1.184 203 A HN 0.784 nan 8.150 nan 0.000 0.496 204 D N 0.642 120.932 120.400 -0.184 0.000 2.583 204 D HA 0.416 5.056 4.640 -0.000 0.000 0.248 204 D C -1.028 175.251 176.300 -0.036 0.000 1.209 204 D CA 0.144 54.067 54.000 -0.129 0.000 0.848 204 D CB 1.435 42.125 40.800 -0.184 0.000 1.431 204 D HN 0.502 nan 8.370 nan 0.000 0.436 205 D N 1.014 121.450 120.400 0.060 0.000 2.689 205 D HA -0.097 4.543 4.640 -0.000 0.000 0.237 205 D C 0.711 177.055 176.300 0.075 0.000 1.148 205 D CA 1.695 55.761 54.000 0.109 0.000 0.656 205 D CB -1.206 39.725 40.800 0.218 0.000 1.050 205 D HN 0.852 nan 8.370 nan 0.000 0.426 206 G N -1.457 107.365 108.800 0.038 0.000 2.176 206 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.252 206 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.252 206 G C 0.560 175.462 174.900 0.002 0.000 1.024 206 G CA 0.504 45.618 45.100 0.023 0.000 0.755 206 G HN 1.191 nan 8.290 nan 0.000 0.507 207 V N -1.645 118.250 119.914 -0.032 0.000 2.924 207 V HA 0.683 4.803 4.120 -0.000 0.000 0.305 207 V C 0.990 177.035 176.094 -0.082 0.000 1.073 207 V CA -0.805 61.423 62.300 -0.120 0.000 1.098 207 V CB 1.311 32.994 31.823 -0.234 0.000 1.000 207 V HN 0.347 nan 8.190 nan 0.000 0.484 208 I N 3.108 123.622 120.570 -0.093 0.000 2.378 208 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 208 I C -0.400 175.711 176.117 -0.010 0.000 0.992 208 I CA -0.764 60.520 61.300 -0.027 0.000 1.154 208 I CB 1.798 39.804 38.000 0.010 0.000 1.315 208 I HN 0.423 nan 8.210 nan 0.000 0.448 209 V N 5.912 125.836 119.914 0.016 0.000 2.406 209 V HA 0.738 4.858 4.120 -0.000 0.000 0.272 209 V C 0.641 176.773 176.094 0.065 0.000 1.043 209 V CA 0.020 62.348 62.300 0.047 0.000 0.915 209 V CB 0.764 32.606 31.823 0.031 0.000 0.988 209 V HN 1.020 nan 8.190 nan 0.000 0.466 210 G N 4.765 113.624 108.800 0.098 0.000 2.846 210 G HA2 0.663 4.623 3.960 -0.000 0.000 0.299 210 G HA3 0.663 4.623 3.960 -0.000 0.000 0.299 210 G C -1.568 173.397 174.900 0.109 0.000 1.242 210 G CA -0.582 44.581 45.100 0.106 0.000 0.800 210 G HN 0.347 nan 8.290 nan 0.000 0.538 211 I N 1.019 121.645 120.570 0.093 0.000 2.509 211 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 211 I C 0.124 176.180 176.117 -0.102 0.000 1.020 211 I CA -0.711 60.574 61.300 -0.025 0.000 1.088 211 I CB 1.528 39.457 38.000 -0.118 0.000 1.267 211 I HN 0.429 nan 8.210 nan 0.000 0.430 212 S N 4.814 120.420 115.700 -0.156 0.000 2.513 212 S HA 0.329 4.799 4.470 -0.000 0.000 0.276 212 S C 0.045 174.371 174.600 -0.457 0.000 1.254 212 S CA -0.112 57.971 58.200 -0.195 0.000 1.053 212 S CB 0.092 63.043 63.200 -0.415 0.000 0.958 212 S HN 0.575 nan 8.310 nan 0.000 0.491 213 H N 4.130 123.168 119.070 -0.053 0.000 2.469 213 H HA 0.301 4.857 4.556 -0.000 0.000 0.286 213 H C 1.125 176.346 175.328 -0.179 0.000 1.106 213 H CA -0.112 55.900 56.048 -0.060 0.000 1.055 213 H CB 0.168 29.968 29.762 0.063 0.000 1.618 213 H HN 0.680 nan 8.280 nan 0.000 0.559 214 M N -0.738 118.551 119.600 -0.518 0.000 2.132 214 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 214 M C 0.913 177.072 176.300 -0.236 0.000 1.065 214 M CA 1.807 56.769 55.300 -0.563 0.000 1.122 214 M CB 0.097 32.047 32.600 -1.082 0.000 1.365 214 M HN 0.460 nan 8.290 nan 0.000 0.411 215 c N -0.528 117.935 118.600 -0.228 0.000 2.543 215 c HA 0.250 4.820 4.570 -0.000 0.000 0.289 215 c C 1.065 175.120 174.090 -0.058 0.000 1.368 215 c CA -0.249 56.008 56.329 -0.119 0.000 1.778 215 c CB 0.122 42.558 42.510 -0.123 0.000 2.155 215 c HN 0.424 nan 8.230 nan 0.000 0.529 216 S N 0.965 116.632 115.700 -0.054 0.000 2.449 216 S HA 0.638 5.108 4.470 -0.000 0.000 0.310 216 S C -0.440 174.213 174.600 0.088 0.000 1.096 216 S CA -0.342 57.860 58.200 0.003 0.000 1.095 216 S CB 1.006 64.200 63.200 -0.010 0.000 1.007 216 S HN 0.260 nan 8.310 nan 0.000 0.474 217 L N 0.000 121.289 121.223 0.110 0.000 2.949 217 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 217 L CA 0.000 54.940 54.840 0.167 0.000 0.813 217 L CB 0.000 42.101 42.059 0.069 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502