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 3doz_1_C DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.926 176.000 -0.123 0.000 1.003 9 Q CA 0.000 55.720 55.803 -0.138 0.000 1.022 9 Q CB 0.000 28.723 28.738 -0.024 0.000 1.108 10 S N -1.000 114.512 115.700 -0.314 0.000 2.979 10 S HA 0.269 4.741 4.470 0.003 0.000 0.243 10 S C 0.066 174.489 174.600 -0.295 0.000 1.036 10 S CA -0.162 57.943 58.200 -0.158 0.000 0.846 10 S CB 0.178 63.321 63.200 -0.096 0.000 0.806 10 S HN 0.233 nan 8.310 nan 0.000 0.568 11 Q N 1.503 121.024 119.800 -0.465 0.000 2.389 11 Q HA 0.343 4.685 4.340 0.003 0.000 0.244 11 Q C -1.767 173.763 176.000 -0.783 0.000 1.056 11 Q CA 0.040 55.543 55.803 -0.501 0.000 0.908 11 Q CB 0.285 28.816 28.738 -0.345 0.000 1.273 11 Q HN 0.475 nan 8.270 nan 0.000 0.471 12 F N 2.640 122.284 119.950 -0.510 0.000 2.443 12 F HA 0.434 4.963 4.527 0.002 0.000 0.335 12 F C 0.094 175.587 175.800 -0.513 0.000 1.104 12 F CA -0.572 57.138 58.000 -0.483 0.000 1.013 12 F CB 0.838 39.662 39.000 -0.293 0.000 1.136 12 F HN 0.323 nan 8.300 nan 0.000 0.470 13 F N 2.095 122.231 119.950 0.309 0.000 2.461 13 F HA 0.340 4.869 4.527 0.002 0.000 0.332 13 F C 1.382 177.279 175.800 0.162 0.000 1.073 13 F CA -0.764 57.358 58.000 0.204 0.000 1.017 13 F CB 0.457 39.566 39.000 0.181 0.000 1.301 13 F HN 0.346 nan 8.300 nan 0.000 0.492 14 I N 1.285 121.998 120.570 0.239 0.000 2.236 14 I HA -0.278 3.893 4.170 0.003 0.000 0.249 14 I C 1.938 178.117 176.117 0.105 0.000 1.102 14 I CA 1.743 63.112 61.300 0.115 0.000 1.365 14 I CB -0.527 37.518 38.000 0.075 0.000 1.051 14 I HN 0.598 nan 8.210 nan 0.000 0.420 15 E N -0.320 119.916 120.200 0.061 0.000 2.085 15 E HA -0.232 4.119 4.350 0.003 0.000 0.194 15 E C 2.107 178.685 176.600 -0.037 0.000 0.994 15 E CA 1.911 58.272 56.400 -0.064 0.000 0.801 15 E CB -0.413 29.148 29.700 -0.231 0.000 0.743 15 E HN 0.713 nan 8.360 nan 0.000 0.453 16 H N -0.731 118.487 119.070 0.246 0.000 2.403 16 H HA 0.124 4.682 4.556 0.003 0.000 0.298 16 H C 1.906 177.488 175.328 0.423 0.000 1.059 16 H CA 0.969 57.236 56.048 0.365 0.000 1.363 16 H CB -0.060 29.807 29.762 0.175 0.000 1.410 16 H HN 0.092 nan 8.280 nan 0.000 0.528 17 I N 0.438 121.210 120.570 0.338 0.000 2.286 17 I HA -0.234 3.938 4.170 0.003 0.000 0.248 17 I C 1.728 177.972 176.117 0.211 0.000 1.115 17 I CA 1.105 62.540 61.300 0.224 0.000 1.392 17 I CB -0.212 37.790 38.000 0.004 0.000 1.065 17 I HN 0.222 nan 8.210 nan 0.000 0.418 18 L N 0.009 121.329 121.223 0.161 0.000 2.201 18 L HA -0.206 4.135 4.340 0.003 0.000 0.212 18 L C 2.442 179.373 176.870 0.101 0.000 1.105 18 L CA 1.279 56.185 54.840 0.111 0.000 0.775 18 L CB -0.393 41.713 42.059 0.079 0.000 0.913 18 L HN 0.312 nan 8.230 nan 0.000 0.440 19 Q N -0.817 119.081 119.800 0.162 0.000 2.389 19 Q HA -0.040 4.302 4.340 0.003 0.000 0.204 19 Q C 1.724 177.700 176.000 -0.041 0.000 0.944 19 Q CA 0.657 56.511 55.803 0.085 0.000 0.908 19 Q CB 0.466 29.306 28.738 0.171 0.000 1.002 19 Q HN 0.465 nan 8.270 nan 0.000 0.493 20 I N -0.403 120.179 120.570 0.020 0.000 3.445 20 I HA 0.080 4.251 4.170 0.003 0.000 0.288 20 I C 0.826 176.792 176.117 -0.253 0.000 1.198 20 I CA 0.509 61.653 61.300 -0.259 0.000 1.417 20 I CB -0.140 37.679 38.000 -0.302 0.000 1.205 20 I HN 0.078 nan 8.210 nan 0.000 0.448 21 L N 3.397 124.620 121.223 0.001 0.000 2.350 21 L HA 0.213 4.555 4.340 0.003 0.000 0.275 21 L C -1.071 175.846 176.870 0.077 0.000 1.099 21 L CA -1.155 53.733 54.840 0.081 0.000 0.808 21 L CB 1.008 43.171 42.059 0.174 0.000 1.149 21 L HN -0.071 nan 8.230 nan 0.000 0.442 22 P HA -0.056 nan 4.420 nan 0.000 0.226 22 P C 0.113 177.402 177.300 -0.017 0.000 1.161 22 P CA 0.481 63.562 63.100 -0.031 0.000 0.804 22 P CB 0.122 31.753 31.700 -0.116 0.000 0.829 23 H N 0.804 119.870 119.070 -0.006 0.000 3.064 23 H HA 0.170 4.728 4.556 0.002 0.000 0.329 23 H C 1.058 176.393 175.328 0.011 0.000 1.020 23 H CA 0.894 56.942 56.048 0.001 0.000 1.402 23 H CB 0.155 29.917 29.762 -0.000 0.000 1.379 23 H HN -0.025 nan 8.280 nan 0.000 0.594 24 R N 1.109 121.678 120.500 0.115 0.000 2.869 24 R HA 0.201 4.542 4.340 0.003 0.000 0.263 24 R C -0.910 175.460 176.300 0.116 0.000 1.066 24 R CA -1.327 54.838 56.100 0.108 0.000 0.960 24 R CB 0.790 31.137 30.300 0.079 0.000 1.221 24 R HN 0.651 nan 8.270 nan 0.000 0.474 25 Y N 3.755 124.068 120.300 0.022 0.000 2.712 25 Y HA 0.070 4.622 4.550 0.003 0.000 0.333 25 Y C -1.253 174.648 175.900 0.001 0.000 1.225 25 Y CA -0.449 57.658 58.100 0.012 0.000 1.499 25 Y CB 0.570 39.034 38.460 0.006 0.000 1.288 25 Y HN 0.277 nan 8.280 nan 0.000 0.575 26 P HA 0.175 nan 4.420 nan 0.000 0.228 26 P C -0.626 176.449 177.300 -0.377 0.000 1.873 26 P CA -0.046 62.457 63.100 -0.995 0.000 1.033 26 P CB 0.397 31.273 31.700 -1.373 0.000 1.707 27 M N 0.040 119.545 119.600 -0.159 0.000 2.340 27 M HA 0.249 4.731 4.480 0.003 0.000 0.345 27 M C -0.400 175.927 176.300 0.045 0.000 1.008 27 M CA -0.661 54.610 55.300 -0.048 0.000 0.987 27 M CB 0.321 32.917 32.600 -0.006 0.000 1.598 27 M HN -0.059 nan 8.290 nan 0.000 0.569 28 L N 1.644 122.890 121.223 0.039 0.000 2.259 28 L HA 0.446 4.787 4.340 0.003 0.000 0.288 28 L C -0.703 176.172 176.870 0.007 0.000 1.051 28 L CA 0.391 55.252 54.840 0.036 0.000 0.824 28 L CB 0.119 42.227 42.059 0.080 0.000 1.206 28 L HN 0.266 nan 8.230 nan 0.000 0.429 29 L N 6.239 127.444 121.223 -0.031 0.000 3.094 29 L HA 0.396 4.738 4.340 0.003 0.000 0.254 29 L C -0.718 176.198 176.870 0.078 0.000 1.298 29 L CA -0.284 54.585 54.840 0.049 0.000 1.050 29 L CB 0.212 42.330 42.059 0.098 0.000 1.420 29 L HN 0.326 nan 8.230 nan 0.000 0.548 30 V N -1.153 118.766 119.914 0.007 0.000 2.509 30 V HA 0.216 4.338 4.120 0.003 0.000 0.289 30 V C -0.099 175.939 176.094 -0.093 0.000 1.026 30 V CA -0.493 61.805 62.300 -0.003 0.000 0.872 30 V CB 1.863 33.628 31.823 -0.096 0.000 1.017 30 V HN 0.142 nan 8.190 nan 0.000 0.436 31 D N 2.702 123.004 120.400 -0.162 0.000 2.240 31 D HA 0.104 4.746 4.640 0.003 0.000 0.206 31 D C 0.908 177.022 176.300 -0.310 0.000 0.963 31 D CA 0.793 54.670 54.000 -0.204 0.000 0.863 31 D CB 0.903 41.581 40.800 -0.202 0.000 0.973 31 D HN 0.484 nan 8.370 nan 0.000 0.501 32 R N -0.377 119.797 120.500 -0.544 0.000 2.692 32 R HA 0.496 4.838 4.340 0.003 0.000 0.269 32 R C -1.790 174.221 176.300 -0.481 0.000 1.030 32 R CA -0.554 55.222 56.100 -0.540 0.000 0.882 32 R CB 1.506 31.414 30.300 -0.654 0.000 1.250 32 R HN -0.193 nan 8.270 nan 0.000 0.465 33 I N 2.635 122.981 120.570 -0.373 0.000 2.411 33 I HA 0.167 4.339 4.170 0.003 0.000 0.284 33 I C 1.288 177.298 176.117 -0.178 0.000 1.012 33 I CA -0.486 60.667 61.300 -0.244 0.000 1.119 33 I CB 2.155 39.999 38.000 -0.260 0.000 1.261 33 I HN 0.850 nan 8.210 nan 0.000 0.448 34 T N 1.594 116.098 114.554 -0.084 0.000 3.023 34 T HA 0.066 4.417 4.350 0.003 0.000 0.266 34 T C 0.319 174.992 174.700 -0.045 0.000 1.093 34 T CA 0.589 62.658 62.100 -0.053 0.000 1.129 34 T CB -0.145 68.734 68.868 0.019 0.000 0.899 34 T HN 0.749 nan 8.240 nan 0.000 0.491 35 E N -0.023 120.168 120.200 -0.014 0.000 2.584 35 E HA 0.484 4.835 4.350 0.003 0.000 0.295 35 E C -1.732 174.913 176.600 0.075 0.000 1.109 35 E CA -1.320 55.096 56.400 0.026 0.000 0.900 35 E CB 0.559 30.268 29.700 0.015 0.000 1.195 35 E HN 0.261 nan 8.360 nan 0.000 0.433 36 L N -0.869 120.432 121.223 0.131 0.000 2.493 36 L HA 0.558 4.899 4.340 0.003 0.000 0.265 36 L C -1.507 175.449 176.870 0.143 0.000 0.954 36 L CA -0.447 54.486 54.840 0.155 0.000 0.844 36 L CB 2.254 44.453 42.059 0.232 0.000 1.302 36 L HN 0.632 nan 8.230 nan 0.000 0.405 37 Q N 3.117 122.987 119.800 0.117 0.000 2.368 37 Q HA 0.763 5.105 4.340 0.003 0.000 0.263 37 Q C -0.114 175.950 176.000 0.108 0.000 1.009 37 Q CA -0.753 55.111 55.803 0.102 0.000 0.818 37 Q CB 2.012 30.800 28.738 0.084 0.000 1.239 37 Q HN 1.031 nan 8.270 nan 0.000 0.464 38 A N 3.421 126.303 122.820 0.104 0.000 2.598 38 A HA -0.114 4.207 4.320 0.003 0.000 0.239 38 A C 0.685 178.342 177.584 0.122 0.000 1.032 38 A CA 0.399 52.495 52.037 0.098 0.000 0.760 38 A CB -0.078 18.968 19.000 0.076 0.000 0.946 38 A HN 1.059 nan 8.150 nan 0.000 0.512 39 N N 0.189 119.000 118.700 0.184 0.000 2.857 39 N HA -0.227 4.514 4.740 0.003 0.000 0.242 39 N C 0.731 176.346 175.510 0.174 0.000 0.983 39 N CA 1.850 55.043 53.050 0.239 0.000 0.934 39 N CB -0.456 38.126 38.487 0.157 0.000 1.115 39 N HN 0.824 nan 8.380 nan 0.000 0.593 40 Q N 0.400 120.286 119.800 0.143 0.000 2.627 40 Q HA 0.250 4.592 4.340 0.003 0.000 0.201 40 Q C 0.991 177.064 176.000 0.121 0.000 0.912 40 Q CA 1.067 56.939 55.803 0.115 0.000 0.877 40 Q CB 0.598 29.390 28.738 0.089 0.000 1.125 40 Q HN 0.659 nan 8.270 nan 0.000 0.637 41 K N -0.906 119.563 120.400 0.115 0.000 2.615 41 K HA 0.623 4.944 4.320 0.003 0.000 0.291 41 K C -1.449 175.212 176.600 0.103 0.000 1.017 41 K CA -0.679 55.675 56.287 0.112 0.000 0.882 41 K CB 1.423 33.986 32.500 0.106 0.000 1.522 41 K HN 0.110 nan 8.250 nan 0.000 0.412 42 I N 1.176 121.800 120.570 0.090 0.000 2.752 42 I HA 0.441 4.612 4.170 0.003 0.000 0.295 42 I C -1.839 174.285 176.117 0.012 0.000 1.219 42 I CA -1.024 60.316 61.300 0.066 0.000 1.030 42 I CB 2.380 40.427 38.000 0.079 0.000 1.259 42 I HN 0.486 nan 8.210 nan 0.000 0.423 43 V N 6.789 126.681 119.914 -0.037 0.000 2.483 43 V HA 0.928 5.049 4.120 0.003 0.000 0.297 43 V C -0.125 175.919 176.094 -0.083 0.000 1.027 43 V CA -0.159 62.046 62.300 -0.158 0.000 0.855 43 V CB 1.121 32.815 31.823 -0.215 0.000 0.995 43 V HN 0.887 nan 8.190 nan 0.000 0.424 44 A N 4.582 127.375 122.820 -0.044 0.000 2.567 44 A HA 1.076 5.398 4.320 0.003 0.000 0.289 44 A C -1.598 176.027 177.584 0.067 0.000 1.177 44 A CA -0.596 51.438 52.037 -0.005 0.000 0.694 44 A CB 2.214 21.189 19.000 -0.042 0.000 1.292 44 A HN 1.568 nan 8.150 nan 0.000 0.425 45 Y N -1.494 118.741 120.300 -0.108 0.000 2.656 45 Y HA 0.782 5.334 4.550 0.002 0.000 0.334 45 Y C -1.099 174.711 175.900 -0.150 0.000 1.179 45 Y CA -0.945 56.998 58.100 -0.261 0.000 1.050 45 Y CB 1.286 39.601 38.460 -0.242 0.000 1.308 45 Y HN 0.758 nan 8.280 nan 0.000 0.456 46 K N 2.450 122.814 120.400 -0.061 0.000 2.443 46 K HA 0.429 4.750 4.320 0.003 0.000 0.252 46 K C -1.431 175.181 176.600 0.021 0.000 0.933 46 K CA -0.766 55.503 56.287 -0.030 0.000 0.792 46 K CB 1.311 33.824 32.500 0.021 0.000 1.185 46 K HN 0.873 nan 8.250 nan 0.000 0.425 47 N N 3.229 121.969 118.700 0.067 0.000 2.525 47 N HA 0.237 4.978 4.740 0.003 0.000 0.271 47 N C -0.520 174.957 175.510 -0.055 0.000 1.194 47 N CA -0.062 53.019 53.050 0.051 0.000 0.964 47 N CB 0.688 39.234 38.487 0.099 0.000 1.126 47 N HN 0.448 nan 8.380 nan 0.000 0.452 48 I N 1.215 121.743 120.570 -0.070 0.000 2.390 48 I HA 0.182 4.353 4.170 0.003 0.000 0.283 48 I C 0.729 176.894 176.117 0.079 0.000 1.016 48 I CA -0.297 60.961 61.300 -0.070 0.000 1.151 48 I CB 0.557 38.457 38.000 -0.166 0.000 1.293 48 I HN 0.262 nan 8.210 nan 0.000 0.458 49 T N 4.103 118.764 114.554 0.180 0.000 2.940 49 T HA 0.371 4.722 4.350 0.003 0.000 0.288 49 T C 0.679 175.569 174.700 0.318 0.000 1.033 49 T CA -0.370 61.848 62.100 0.196 0.000 1.033 49 T CB 1.163 70.129 68.868 0.163 0.000 1.079 49 T HN 0.374 nan 8.240 nan 0.000 0.496 50 F N 2.977 122.975 119.950 0.081 0.000 2.407 50 F HA 0.190 4.718 4.527 0.001 0.000 0.299 50 F C 1.670 177.626 175.800 0.261 0.000 1.097 50 F CA 0.813 58.843 58.000 0.049 0.000 1.422 50 F CB -0.020 38.943 39.000 -0.062 0.000 1.067 50 F HN 0.555 nan 8.300 nan 0.000 0.539 51 N N 1.726 120.554 118.700 0.213 0.000 2.530 51 N HA -0.038 4.704 4.740 0.003 0.000 0.216 51 N C -0.894 174.674 175.510 0.096 0.000 1.315 51 N CA 0.195 53.324 53.050 0.130 0.000 0.858 51 N CB -0.478 38.106 38.487 0.162 0.000 1.138 51 N HN 0.426 nan 8.380 nan 0.000 0.473 52 E N -1.021 119.241 120.200 0.103 0.000 2.191 52 E HA 0.059 4.411 4.350 0.003 0.000 0.274 52 E C 0.002 176.560 176.600 -0.069 0.000 0.948 52 E CA -0.654 55.773 56.400 0.044 0.000 0.802 52 E CB 1.414 31.113 29.700 -0.002 0.000 1.137 52 E HN 0.106 nan 8.360 nan 0.000 0.397 53 D N 1.496 121.861 120.400 -0.057 0.000 2.144 53 D HA -0.162 4.480 4.640 0.003 0.000 0.199 53 D C 1.837 178.033 176.300 -0.172 0.000 0.984 53 D CA 1.394 55.346 54.000 -0.080 0.000 0.834 53 D CB 0.129 40.913 40.800 -0.027 0.000 0.955 53 D HN 0.345 nan 8.370 nan 0.000 0.465 54 V N -1.311 118.418 119.914 -0.309 0.000 2.453 54 V HA -0.250 3.871 4.120 0.003 0.000 0.252 54 V C 2.168 178.052 176.094 -0.351 0.000 1.068 54 V CA 1.500 63.556 62.300 -0.407 0.000 1.070 54 V CB -1.506 29.942 31.823 -0.625 0.000 0.664 54 V HN 0.140 nan 8.190 nan 0.000 0.461 55 F N 0.826 120.688 119.950 -0.146 0.000 2.699 55 F HA 0.045 4.573 4.527 0.001 0.000 0.298 55 F C 2.409 178.135 175.800 -0.123 0.000 1.154 55 F CA 0.778 58.688 58.000 -0.148 0.000 1.457 55 F CB -0.452 38.367 39.000 -0.300 0.000 1.106 55 F HN 0.204 nan 8.300 nan 0.000 0.585 56 N N 0.243 118.951 118.700 0.013 0.000 2.244 56 N HA -0.076 4.666 4.740 0.003 0.000 0.183 56 N C 1.940 177.482 175.510 0.054 0.000 1.016 56 N CA 1.421 54.490 53.050 0.031 0.000 0.866 56 N CB -0.272 38.216 38.487 0.001 0.000 0.980 56 N HN 0.311 nan 8.380 nan 0.000 0.430 57 G N -2.041 106.769 108.800 0.016 0.000 3.596 57 G HA2 -0.010 3.952 3.960 0.003 0.000 0.274 57 G HA3 -0.010 3.952 3.960 0.003 0.000 0.274 57 G C -0.140 174.726 174.900 -0.056 0.000 1.007 57 G CA -0.086 45.022 45.100 0.012 0.000 0.825 57 G HN 0.268 nan 8.290 nan 0.000 0.508 58 H N -0.060 118.877 119.070 -0.222 0.000 2.490 58 H HA 0.468 5.025 4.556 0.002 0.000 0.230 58 H C -1.519 173.617 175.328 -0.320 0.000 1.417 58 H CA -0.531 55.106 56.048 -0.685 0.000 1.449 58 H CB -0.162 29.184 29.762 -0.692 0.000 1.649 58 H HN 0.041 nan 8.280 nan 0.000 0.519 59 F N 1.007 121.033 119.950 0.127 0.000 2.640 59 F HA 0.446 4.975 4.527 0.003 0.000 0.324 59 F C -2.057 173.795 175.800 0.086 0.000 1.077 59 F CA -2.716 55.297 58.000 0.021 0.000 0.965 59 F CB 0.798 39.742 39.000 -0.092 0.000 1.351 59 F HN 0.204 nan 8.300 nan 0.000 0.487 60 P HA 0.072 nan 4.420 nan 0.000 0.261 60 P C -0.179 177.223 177.300 0.172 0.000 1.183 60 P CA 0.836 64.049 63.100 0.189 0.000 0.761 60 P CB 0.214 31.996 31.700 0.138 0.000 0.785 61 N N 0.646 119.447 118.700 0.168 0.000 2.900 61 N HA -0.220 4.522 4.740 0.003 0.000 0.240 61 N C -0.002 175.575 175.510 0.113 0.000 0.953 61 N CA 1.335 54.456 53.050 0.118 0.000 0.950 61 N CB -1.097 37.432 38.487 0.071 0.000 1.102 61 N HN 0.524 nan 8.380 nan 0.000 0.593 62 K N 0.350 120.854 120.400 0.172 0.000 2.984 62 K HA 0.185 4.507 4.320 0.003 0.000 0.211 62 K C -2.835 173.915 176.600 0.251 0.000 1.174 62 K CA -1.041 55.346 56.287 0.167 0.000 0.978 62 K CB 1.567 34.145 32.500 0.130 0.000 1.212 62 K HN -0.148 nan 8.250 nan 0.000 0.589 63 P HA 0.109 nan 4.420 nan 0.000 0.267 63 P C -0.635 176.778 177.300 0.188 0.000 1.209 63 P CA 0.145 63.322 63.100 0.128 0.000 0.763 63 P CB 0.753 32.277 31.700 -0.293 0.000 0.816 64 I N 4.169 125.033 120.570 0.490 0.000 2.529 64 I HA 0.184 4.355 4.170 0.003 0.000 0.284 64 I C 0.021 176.510 176.117 0.620 0.000 1.088 64 I CA -1.036 60.563 61.300 0.499 0.000 1.062 64 I CB 1.461 39.738 38.000 0.461 0.000 1.218 64 I HN 0.166 nan 8.210 nan 0.000 0.442 65 F N 8.862 129.069 119.950 0.428 0.000 2.602 65 F HA 0.182 4.710 4.527 0.002 0.000 0.385 65 F C -1.853 173.863 175.800 -0.139 0.000 1.063 65 F CA -1.428 56.650 58.000 0.130 0.000 1.233 65 F CB 0.348 39.442 39.000 0.156 0.000 1.067 65 F HN 0.234 nan 8.300 nan 0.000 0.564 66 P HA 0.030 nan 4.420 nan 0.000 0.260 66 P C 0.708 177.683 177.300 -0.541 0.000 1.185 66 P CA 0.647 63.199 63.100 -0.912 0.000 0.763 66 P CB 0.684 31.737 31.700 -1.078 0.000 0.776 67 G N 3.394 111.913 108.800 -0.469 0.000 2.513 67 G HA2 -0.308 3.653 3.960 0.003 0.000 0.219 67 G HA3 -0.308 3.653 3.960 0.003 0.000 0.219 67 G C 1.415 176.215 174.900 -0.166 0.000 1.160 67 G CA 1.300 46.007 45.100 -0.655 0.000 0.767 67 G HN 0.492 nan 8.290 nan 0.000 0.571 68 V N -0.824 118.995 119.914 -0.159 0.000 2.594 68 V HA -0.006 4.115 4.120 0.003 0.000 0.253 68 V C 2.584 178.619 176.094 -0.099 0.000 1.069 68 V CA 1.663 63.939 62.300 -0.040 0.000 1.082 68 V CB -0.460 31.310 31.823 -0.088 0.000 0.680 68 V HN 0.352 nan 8.190 nan 0.000 0.469 69 L N -0.728 120.346 121.223 -0.249 0.000 2.395 69 L HA 0.117 4.459 4.340 0.003 0.000 0.218 69 L C 2.482 179.363 176.870 0.018 0.000 1.130 69 L CA 0.940 55.626 54.840 -0.256 0.000 0.826 69 L CB -0.319 41.349 42.059 -0.652 0.000 0.941 69 L HN 0.296 nan 8.230 nan 0.000 0.451 70 I N -0.938 119.722 120.570 0.151 0.000 2.286 70 I HA -0.202 3.969 4.170 0.003 0.000 0.245 70 I C 2.403 178.643 176.117 0.205 0.000 1.104 70 I CA 0.816 62.339 61.300 0.371 0.000 1.397 70 I CB -0.177 38.092 38.000 0.449 0.000 1.072 70 I HN -0.010 nan 8.210 nan 0.000 0.417 71 V N 1.019 121.017 119.914 0.139 0.000 2.407 71 V HA -0.271 3.850 4.120 0.003 0.000 0.248 71 V C 2.521 178.530 176.094 -0.141 0.000 1.055 71 V CA 2.140 64.447 62.300 0.012 0.000 1.049 71 V CB -0.651 31.191 31.823 0.032 0.000 0.662 71 V HN 0.446 nan 8.190 nan 0.000 0.455 72 E N 1.206 121.325 120.200 -0.136 0.000 2.072 72 E HA -0.112 4.239 4.350 0.003 0.000 0.191 72 E C 2.209 178.629 176.600 -0.300 0.000 0.985 72 E CA 1.707 57.976 56.400 -0.218 0.000 0.801 72 E CB -0.808 28.803 29.700 -0.148 0.000 0.750 72 E HN 0.437 nan 8.360 nan 0.000 0.452 73 G N 0.301 108.935 108.800 -0.278 0.000 2.422 73 G HA2 -0.248 3.714 3.960 0.003 0.000 0.218 73 G HA3 -0.248 3.714 3.960 0.003 0.000 0.218 73 G C 1.649 175.940 174.900 -1.015 0.000 1.146 73 G CA 1.055 45.803 45.100 -0.586 0.000 0.769 73 G HN 0.261 nan 8.290 nan 0.000 0.547 74 M N 0.762 119.914 119.600 -0.747 0.000 2.086 74 M HA -0.005 4.476 4.480 0.003 0.000 0.261 74 M C 3.070 179.160 176.300 -0.351 0.000 1.067 74 M CA 1.432 56.438 55.300 -0.489 0.000 1.116 74 M CB -0.243 32.265 32.600 -0.153 0.000 1.348 74 M HN 0.313 nan 8.290 nan 0.000 0.407 75 A N -0.205 122.361 122.820 -0.424 0.000 1.902 75 A HA -0.228 4.093 4.320 0.003 0.000 0.217 75 A C 1.977 179.391 177.584 -0.284 0.000 1.181 75 A CA 1.681 53.346 52.037 -0.621 0.000 0.623 75 A CB -0.763 17.457 19.000 -1.300 0.000 0.818 75 A HN 0.538 nan 8.150 nan 0.000 0.443 76 Q N -0.326 119.277 119.800 -0.328 0.000 2.096 76 Q HA -0.147 4.195 4.340 0.003 0.000 0.204 76 Q C 2.488 178.417 176.000 -0.117 0.000 0.982 76 Q CA 1.922 57.584 55.803 -0.236 0.000 0.850 76 Q CB -0.159 28.341 28.738 -0.398 0.000 0.901 76 Q HN 0.691 nan 8.270 nan 0.000 0.422 77 S N -0.154 115.423 115.700 -0.206 0.000 2.356 77 S HA -0.138 4.334 4.470 0.003 0.000 0.223 77 S C 1.867 176.491 174.600 0.039 0.000 1.032 77 S CA 1.100 59.242 58.200 -0.097 0.000 1.005 77 S CB -0.603 62.514 63.200 -0.137 0.000 0.867 77 S HN 0.646 nan 8.310 nan 0.000 0.449 78 G N 1.263 110.099 108.800 0.060 0.000 2.418 78 G HA2 -0.064 3.898 3.960 0.003 0.000 0.217 78 G HA3 -0.064 3.898 3.960 0.003 0.000 0.217 78 G C 1.444 176.406 174.900 0.104 0.000 1.158 78 G CA 0.934 46.109 45.100 0.125 0.000 0.771 78 G HN 0.564 nan 8.290 nan 0.000 0.545 79 G N 0.284 109.200 108.800 0.193 0.000 2.422 79 G HA2 -0.200 3.761 3.960 0.003 0.000 0.218 79 G HA3 -0.200 3.761 3.960 0.003 0.000 0.218 79 G C 1.611 176.540 174.900 0.047 0.000 1.146 79 G CA 0.865 46.026 45.100 0.102 0.000 0.769 79 G HN 0.370 nan 8.290 nan 0.000 0.547 80 F N 0.631 120.547 119.950 -0.057 0.000 2.234 80 F HA 0.092 4.620 4.527 0.002 0.000 0.299 80 F C 2.194 177.947 175.800 -0.079 0.000 1.087 80 F CA 0.846 58.803 58.000 -0.071 0.000 1.340 80 F CB -0.060 38.871 39.000 -0.114 0.000 1.031 80 F HN 0.116 nan 8.300 nan 0.000 0.500 81 L N 0.858 122.159 121.223 0.131 0.000 2.005 81 L HA 0.012 4.353 4.340 0.003 0.000 0.207 81 L C 2.486 179.189 176.870 -0.278 0.000 1.072 81 L CA 2.202 57.048 54.840 0.010 0.000 0.744 81 L CB -1.588 40.499 42.059 0.047 0.000 0.895 81 L HN 0.106 nan 8.230 nan 0.000 0.433 82 A N -0.774 121.727 122.820 -0.532 0.000 1.883 82 A HA -0.294 4.028 4.320 0.003 0.000 0.217 82 A C 2.327 179.350 177.584 -0.934 0.000 1.186 82 A CA 2.095 53.307 52.037 -1.375 0.000 0.624 82 A CB -1.351 16.686 19.000 -1.605 0.000 0.822 82 A HN 0.573 nan 8.150 nan 0.000 0.444 83 F N 1.955 121.563 119.950 -0.570 0.000 2.046 83 F HA -0.241 4.288 4.527 0.004 0.000 0.297 83 F C 2.787 178.445 175.800 -0.237 0.000 1.123 83 F CA 2.817 60.646 58.000 -0.286 0.000 1.199 83 F CB -0.746 38.099 39.000 -0.259 0.000 0.972 83 F HN 0.345 nan 8.300 nan 0.000 0.474 84 T N -2.354 112.084 114.554 -0.194 0.000 2.849 84 T HA -0.175 4.177 4.350 0.003 0.000 0.270 84 T C 2.090 176.672 174.700 -0.198 0.000 1.066 84 T CA 1.463 63.444 62.100 -0.198 0.000 1.130 84 T CB -0.888 67.827 68.868 -0.254 0.000 0.864 84 T HN 0.288 nan 8.240 nan 0.000 0.481 85 S N 1.415 116.965 115.700 -0.250 0.000 2.355 85 S HA 0.063 4.535 4.470 0.003 0.000 0.222 85 S C 1.933 176.388 174.600 -0.242 0.000 1.031 85 S CA 0.690 58.802 58.200 -0.146 0.000 0.993 85 S CB -0.384 62.804 63.200 -0.020 0.000 0.859 85 S HN 0.231 nan 8.310 nan 0.000 0.453 86 L N -0.202 120.728 121.223 -0.488 0.000 2.027 86 L HA 0.021 4.363 4.340 0.003 0.000 0.206 86 L C 1.575 177.816 176.870 -1.049 0.000 1.074 86 L CA 1.592 55.893 54.840 -0.898 0.000 0.745 86 L CB -1.171 39.926 42.059 -1.604 0.000 0.898 86 L HN 0.542 nan 8.230 nan 0.000 0.433 87 W N -1.283 119.733 121.300 -0.474 0.000 2.534 87 W HA 0.438 5.100 4.660 0.003 0.000 0.339 87 W C 1.098 177.472 176.519 -0.242 0.000 0.961 87 W CA 0.509 57.626 57.345 -0.382 0.000 1.545 87 W CB -0.197 28.942 29.460 -0.535 0.000 1.104 87 W HN 0.225 nan 8.180 nan 0.000 0.538 88 G N 2.116 110.883 108.800 -0.055 0.000 2.698 88 G HA2 -0.337 3.624 3.960 0.003 0.000 0.233 88 G HA3 -0.337 3.624 3.960 0.003 0.000 0.233 88 G C -0.887 174.139 174.900 0.209 0.000 1.352 88 G CA -0.413 44.742 45.100 0.092 0.000 0.879 88 G HN 0.072 nan 8.290 nan 0.000 0.567 89 F N 2.735 122.786 119.950 0.170 0.000 2.494 89 F HA 0.514 5.042 4.527 0.002 0.000 0.351 89 F C 0.226 176.155 175.800 0.214 0.000 1.205 89 F CA -0.302 57.824 58.000 0.210 0.000 1.125 89 F CB 0.359 39.585 39.000 0.377 0.000 1.268 89 F HN 0.386 nan 8.300 nan 0.000 0.593 90 D N 8.259 128.556 120.400 -0.171 0.000 2.358 90 D HA 0.269 4.911 4.640 0.003 0.000 0.253 90 D C -2.267 173.887 176.300 -0.244 0.000 1.288 90 D CA -1.863 52.036 54.000 -0.168 0.000 0.950 90 D CB 2.005 42.829 40.800 0.040 0.000 1.197 90 D HN 0.179 nan 8.370 nan 0.000 0.550 91 P HA -0.095 nan 4.420 nan 0.000 0.217 91 P C 1.181 178.363 177.300 -0.197 0.000 1.150 91 P CA 0.830 63.739 63.100 -0.317 0.000 0.832 91 P CB 0.591 32.128 31.700 -0.271 0.000 0.787 92 E N -0.350 119.761 120.200 -0.150 0.000 2.077 92 E HA -0.137 4.214 4.350 0.003 0.000 0.193 92 E C 2.129 178.646 176.600 -0.138 0.000 0.989 92 E CA 1.122 57.451 56.400 -0.118 0.000 0.800 92 E CB -0.862 28.785 29.700 -0.089 0.000 0.746 92 E HN 0.355 nan 8.360 nan 0.000 0.452 93 I N 1.046 121.532 120.570 -0.139 0.000 2.439 93 I HA -0.169 4.003 4.170 0.003 0.000 0.251 93 I C 2.482 178.503 176.117 -0.159 0.000 1.139 93 I CA 0.722 61.892 61.300 -0.217 0.000 1.438 93 I CB -0.349 37.432 38.000 -0.365 0.000 1.085 93 I HN -0.021 nan 8.210 nan 0.000 0.427 94 A N 0.967 123.720 122.820 -0.111 0.000 1.908 94 A HA -0.258 4.063 4.320 0.003 0.000 0.218 94 A C 2.193 179.600 177.584 -0.295 0.000 1.181 94 A CA 1.754 53.535 52.037 -0.426 0.000 0.627 94 A CB -0.463 18.106 19.000 -0.717 0.000 0.818 94 A HN 0.227 nan 8.150 nan 0.000 0.445 95 K N -0.436 119.836 120.400 -0.214 0.000 2.442 95 K HA -0.080 4.241 4.320 0.003 0.000 0.198 95 K C 1.524 178.038 176.600 -0.144 0.000 1.044 95 K CA 1.505 57.696 56.287 -0.160 0.000 0.948 95 K CB -0.189 32.236 32.500 -0.124 0.000 0.762 95 K HN 0.734 nan 8.250 nan 0.000 0.472 96 T N -2.467 111.987 114.554 -0.167 0.000 3.085 96 T HA 0.223 4.575 4.350 0.003 0.000 0.264 96 T C 0.155 174.755 174.700 -0.166 0.000 1.019 96 T CA -0.553 61.452 62.100 -0.157 0.000 0.910 96 T CB 0.327 69.090 68.868 -0.175 0.000 1.059 96 T HN -0.240 nan 8.240 nan 0.000 0.542 97 K N 1.924 122.226 120.400 -0.164 0.000 2.395 97 K HA 0.700 5.021 4.320 0.003 0.000 0.247 97 K C -0.425 176.104 176.600 -0.119 0.000 0.973 97 K CA -0.957 55.249 56.287 -0.135 0.000 0.828 97 K CB 2.611 35.061 32.500 -0.083 0.000 1.272 97 K HN 0.485 nan 8.250 nan 0.000 0.439 98 I N -2.474 118.011 120.570 -0.142 0.000 2.865 98 I HA 0.510 4.681 4.170 0.003 0.000 0.302 98 I C -0.805 175.183 176.117 -0.215 0.000 1.140 98 I CA -1.225 59.983 61.300 -0.153 0.000 1.021 98 I CB 2.282 40.189 38.000 -0.156 0.000 1.233 98 I HN 0.085 nan 8.210 nan 0.000 0.427 99 V N 5.253 125.091 119.914 -0.128 0.000 2.276 99 V HA 0.336 4.458 4.120 0.003 0.000 0.268 99 V C -0.440 175.592 176.094 -0.103 0.000 1.032 99 V CA -0.366 61.821 62.300 -0.189 0.000 0.810 99 V CB -0.040 31.669 31.823 -0.190 0.000 1.060 99 V HN 0.568 nan 8.190 nan 0.000 0.446 100 Y N 2.807 123.034 120.300 -0.122 0.000 2.526 100 Y HA 0.233 4.784 4.550 0.002 0.000 0.330 100 Y C 0.252 176.054 175.900 -0.164 0.000 1.156 100 Y CA -0.359 57.705 58.100 -0.060 0.000 1.419 100 Y CB 0.627 39.076 38.460 -0.020 0.000 1.250 100 Y HN 0.433 nan 8.280 nan 0.000 0.540 101 F N 3.920 123.988 119.950 0.195 0.000 2.371 101 F HA 0.218 4.746 4.527 0.002 0.000 0.363 101 F C 0.805 176.667 175.800 0.102 0.000 1.122 101 F CA -0.376 57.699 58.000 0.125 0.000 1.129 101 F CB 1.082 40.134 39.000 0.088 0.000 1.173 101 F HN 0.578 nan 8.300 nan 0.000 0.489 102 M N 0.853 120.584 119.600 0.220 0.000 2.160 102 M HA 0.031 4.512 4.480 0.003 0.000 0.264 102 M C 0.694 177.082 176.300 0.147 0.000 1.073 102 M CA 1.020 56.414 55.300 0.157 0.000 1.142 102 M CB -0.114 32.558 32.600 0.119 0.000 1.358 102 M HN 0.575 nan 8.290 nan 0.000 0.422 103 T N -1.516 113.141 114.554 0.172 0.000 2.864 103 T HA 0.742 5.094 4.350 0.003 0.000 0.299 103 T C -0.820 173.960 174.700 0.134 0.000 1.166 103 T CA -0.928 61.249 62.100 0.128 0.000 1.007 103 T CB 2.297 71.222 68.868 0.095 0.000 1.219 103 T HN 0.104 nan 8.240 nan 0.000 0.506 104 I N 1.105 121.724 120.570 0.082 0.000 2.607 104 I HA 0.502 4.674 4.170 0.003 0.000 0.290 104 I C -1.205 174.932 176.117 0.035 0.000 1.129 104 I CA -0.749 60.583 61.300 0.053 0.000 1.042 104 I CB 2.238 40.252 38.000 0.023 0.000 1.242 104 I HN 0.717 nan 8.210 nan 0.000 0.421 105 D N 5.106 125.521 120.400 0.024 0.000 2.570 105 D HA 0.304 4.946 4.640 0.003 0.000 0.244 105 D C -0.535 175.760 176.300 -0.009 0.000 1.178 105 D CA -0.576 53.431 54.000 0.012 0.000 0.881 105 D CB 2.506 43.319 40.800 0.023 0.000 1.453 105 D HN 0.442 nan 8.370 nan 0.000 0.447 106 K N -0.411 119.979 120.400 -0.016 0.000 2.975 106 K HA -0.185 4.137 4.320 0.003 0.000 0.257 106 K C 0.143 176.696 176.600 -0.078 0.000 1.005 106 K CA 0.174 56.441 56.287 -0.033 0.000 0.738 106 K CB -1.653 30.836 32.500 -0.018 0.000 1.236 106 K HN 0.296 nan 8.250 nan 0.000 0.483 107 V N 0.638 120.483 119.914 -0.115 0.000 2.530 107 V HA 0.360 4.482 4.120 0.003 0.000 0.282 107 V C 0.083 175.975 176.094 -0.336 0.000 1.048 107 V CA 0.048 62.201 62.300 -0.246 0.000 0.997 107 V CB 1.293 32.953 31.823 -0.273 0.000 0.987 107 V HN 0.311 nan 8.190 nan 0.000 0.477 108 K N 5.575 125.720 120.400 -0.425 0.000 2.468 108 K HA 0.551 4.873 4.320 0.003 0.000 0.252 108 K C -1.742 174.596 176.600 -0.438 0.000 0.932 108 K CA -0.655 55.436 56.287 -0.327 0.000 0.794 108 K CB 1.732 34.155 32.500 -0.127 0.000 1.241 108 K HN 0.660 nan 8.250 nan 0.000 0.428 109 F N 3.669 123.649 119.950 0.051 0.000 2.426 109 F HA 0.444 4.973 4.527 0.003 0.000 0.348 109 F C 1.190 177.023 175.800 0.056 0.000 1.124 109 F CA -0.639 57.397 58.000 0.061 0.000 1.008 109 F CB 1.698 40.741 39.000 0.072 0.000 1.139 109 F HN 0.516 nan 8.300 nan 0.000 0.452 110 R N 2.368 122.998 120.500 0.217 0.000 2.121 110 R HA 0.398 4.739 4.340 0.003 0.000 0.206 110 R C -0.209 176.170 176.300 0.132 0.000 1.094 110 R CA 0.489 56.672 56.100 0.138 0.000 1.055 110 R CB 0.551 30.902 30.300 0.086 0.000 0.964 110 R HN 0.451 nan 8.270 nan 0.000 0.473 111 I N 3.028 123.685 120.570 0.146 0.000 2.466 111 I HA 0.304 4.476 4.170 0.003 0.000 0.289 111 I C -2.350 173.848 176.117 0.136 0.000 1.026 111 I CA -2.706 58.664 61.300 0.117 0.000 1.078 111 I CB 2.286 40.338 38.000 0.087 0.000 1.249 111 I HN -0.102 nan 8.210 nan 0.000 0.429 112 P HA 0.088 nan 4.420 nan 0.000 0.269 112 P C -0.638 176.744 177.300 0.137 0.000 1.209 112 P CA -0.082 63.096 63.100 0.131 0.000 0.776 112 P CB 1.219 32.993 31.700 0.123 0.000 0.876 113 V N 3.281 123.301 119.914 0.177 0.000 2.427 113 V HA 0.459 4.581 4.120 0.003 0.000 0.286 113 V C 0.859 177.072 176.094 0.199 0.000 1.034 113 V CA -0.023 62.380 62.300 0.171 0.000 0.893 113 V CB 1.342 33.290 31.823 0.208 0.000 0.982 113 V HN 0.881 nan 8.190 nan 0.000 0.452 114 T N 3.184 117.805 114.554 0.112 0.000 2.901 114 T HA 0.621 4.973 4.350 0.003 0.000 0.293 114 T C -3.119 171.578 174.700 -0.005 0.000 1.084 114 T CA -2.655 59.484 62.100 0.064 0.000 1.008 114 T CB 2.106 70.990 68.868 0.027 0.000 1.170 114 T HN 0.323 nan 8.240 nan 0.000 0.509 115 P HA 0.279 nan 4.420 nan 0.000 0.260 115 P C 1.040 178.326 177.300 -0.024 0.000 1.172 115 P CA 1.620 64.670 63.100 -0.084 0.000 0.760 115 P CB 0.023 31.642 31.700 -0.136 0.000 0.773 116 G N 1.969 110.768 108.800 -0.001 0.000 2.201 116 G HA2 -0.152 3.810 3.960 0.003 0.000 0.212 116 G HA3 -0.152 3.810 3.960 0.003 0.000 0.212 116 G C -0.181 174.706 174.900 -0.022 0.000 0.994 116 G CA -0.469 44.626 45.100 -0.008 0.000 0.644 116 G HN 0.474 nan 8.290 nan 0.000 0.508 117 D N 0.117 120.500 120.400 -0.029 0.000 2.210 117 D HA 0.504 5.146 4.640 0.003 0.000 0.249 117 D C 0.529 176.783 176.300 -0.076 0.000 1.062 117 D CA -0.299 53.673 54.000 -0.047 0.000 0.891 117 D CB 1.155 41.934 40.800 -0.037 0.000 1.186 117 D HN 0.310 nan 8.370 nan 0.000 0.432 118 R N 2.589 123.029 120.500 -0.100 0.000 2.280 118 R HA 0.247 4.588 4.340 0.003 0.000 0.326 118 R C -0.843 175.364 176.300 -0.155 0.000 1.080 118 R CA -0.768 55.246 56.100 -0.143 0.000 1.002 118 R CB -0.019 30.137 30.300 -0.240 0.000 1.136 118 R HN 0.200 nan 8.270 nan 0.000 0.509 119 L N 3.832 124.952 121.223 -0.172 0.000 2.385 119 L HA 0.188 4.529 4.340 0.003 0.000 0.281 119 L C -0.278 176.351 176.870 -0.401 0.000 1.106 119 L CA 0.581 55.267 54.840 -0.256 0.000 0.856 119 L CB 0.831 42.702 42.059 -0.314 0.000 1.186 119 L HN 0.579 nan 8.230 nan 0.000 0.453 120 E N 4.267 124.304 120.200 -0.273 0.000 2.156 120 E HA 0.231 4.582 4.350 0.003 0.000 0.279 120 E C -1.435 175.055 176.600 -0.184 0.000 0.965 120 E CA -0.608 55.660 56.400 -0.221 0.000 0.789 120 E CB 0.660 30.343 29.700 -0.028 0.000 1.098 120 E HN 0.567 nan 8.360 nan 0.000 0.397 121 Y N 2.896 123.209 120.300 0.022 0.000 2.320 121 Y HA 0.246 4.798 4.550 0.002 0.000 0.334 121 Y C 0.151 175.990 175.900 -0.102 0.000 1.055 121 Y CA -0.748 57.366 58.100 0.023 0.000 1.143 121 Y CB 1.079 39.535 38.460 -0.005 0.000 1.193 121 Y HN 0.427 nan 8.280 nan 0.000 0.477 122 H N 5.185 124.368 119.070 0.188 0.000 2.786 122 H HA 0.311 4.869 4.556 0.003 0.000 0.284 122 H C -1.132 174.262 175.328 0.111 0.000 1.104 122 H CA -0.497 55.623 56.048 0.119 0.000 1.339 122 H CB 1.079 30.890 29.762 0.081 0.000 1.427 122 H HN 0.393 nan 8.280 nan 0.000 0.497 123 L N 3.418 124.743 121.223 0.170 0.000 2.365 123 L HA 0.340 4.681 4.340 0.003 0.000 0.273 123 L C 0.389 177.338 176.870 0.132 0.000 1.000 123 L CA -0.574 54.350 54.840 0.140 0.000 0.819 123 L CB 2.180 44.306 42.059 0.112 0.000 1.284 123 L HN 0.705 nan 8.230 nan 0.000 0.418 124 E N 1.732 122.009 120.200 0.128 0.000 2.288 124 E HA 0.561 4.913 4.350 0.003 0.000 0.268 124 E C -1.243 175.439 176.600 0.136 0.000 0.885 124 E CA -0.910 55.564 56.400 0.124 0.000 0.767 124 E CB 2.377 32.140 29.700 0.105 0.000 1.220 124 E HN 0.163 nan 8.360 nan 0.000 0.427 125 V N 3.862 123.867 119.914 0.152 0.000 2.479 125 V HA -0.000 4.121 4.120 0.003 0.000 0.281 125 V C 0.986 177.147 176.094 0.110 0.000 1.031 125 V CA 0.136 62.541 62.300 0.175 0.000 1.038 125 V CB 0.282 32.229 31.823 0.206 0.000 0.981 125 V HN 0.745 nan 8.190 nan 0.000 0.478 126 L N 3.172 124.457 121.223 0.102 0.000 2.357 126 L HA 0.294 4.636 4.340 0.003 0.000 0.211 126 L C 0.777 177.668 176.870 0.036 0.000 1.075 126 L CA 0.491 55.370 54.840 0.065 0.000 0.830 126 L CB 0.176 42.276 42.059 0.068 0.000 0.996 126 L HN 0.590 nan 8.230 nan 0.000 0.467 127 K N -0.231 120.188 120.400 0.030 0.000 2.587 127 K HA 0.214 4.536 4.320 0.003 0.000 0.256 127 K C -1.416 175.146 176.600 -0.064 0.000 0.974 127 K CA -0.322 55.954 56.287 -0.018 0.000 0.855 127 K CB 0.700 33.197 32.500 -0.006 0.000 1.292 127 K HN 0.029 nan 8.250 nan 0.000 0.444 128 H N 3.856 122.732 119.070 -0.323 0.000 2.786 128 H HA 0.440 4.998 4.556 0.003 0.000 0.284 128 H C -1.072 173.987 175.328 -0.449 0.000 1.104 128 H CA -0.919 54.753 56.048 -0.627 0.000 1.339 128 H CB 0.836 29.975 29.762 -1.039 0.000 1.427 128 H HN 0.229 nan 8.280 nan 0.000 0.497 129 K N 3.837 124.087 120.400 -0.250 0.000 2.478 129 K HA 0.317 4.639 4.320 0.003 0.000 0.236 129 K C 0.430 176.921 176.600 -0.182 0.000 1.021 129 K CA 0.547 56.685 56.287 -0.248 0.000 1.010 129 K CB 1.074 33.495 32.500 -0.132 0.000 1.331 129 K HN 1.017 nan 8.250 nan 0.000 0.470 130 G N 2.437 111.072 108.800 -0.275 0.000 2.536 130 G HA2 -0.311 3.650 3.960 0.003 0.000 0.277 130 G HA3 -0.311 3.650 3.960 0.003 0.000 0.277 130 G C 0.595 175.526 174.900 0.052 0.000 1.155 130 G CA 0.125 45.157 45.100 -0.112 0.000 0.960 130 G HN 0.418 nan 8.290 nan 0.000 0.544 131 M N 0.711 120.368 119.600 0.094 0.000 2.495 131 M HA 0.341 4.822 4.480 0.003 0.000 0.237 131 M C 0.676 177.114 176.300 0.231 0.000 1.131 131 M CA 0.597 56.007 55.300 0.183 0.000 1.032 131 M CB -0.081 32.586 32.600 0.110 0.000 1.513 131 M HN 0.307 nan 8.290 nan 0.000 0.488 132 I N 0.129 120.792 120.570 0.155 0.000 2.312 132 I HA 0.192 4.363 4.170 0.003 0.000 0.290 132 I C -0.953 175.245 176.117 0.134 0.000 1.008 132 I CA -0.534 60.856 61.300 0.150 0.000 1.226 132 I CB 0.098 38.141 38.000 0.072 0.000 1.371 132 I HN 0.150 nan 8.210 nan 0.000 0.468 133 W N 5.107 126.404 121.300 -0.004 0.000 2.551 133 W HA 0.551 5.213 4.660 0.003 0.000 0.330 133 W C 0.223 176.748 176.519 0.010 0.000 1.063 133 W CA -0.484 56.847 57.345 -0.024 0.000 1.222 133 W CB 1.099 30.482 29.460 -0.128 0.000 1.349 133 W HN 0.388 nan 8.180 nan 0.000 0.536 134 Q N 2.959 122.896 119.800 0.228 0.000 2.309 134 Q HA 0.559 4.901 4.340 0.003 0.000 0.270 134 Q C -1.061 175.051 176.000 0.187 0.000 1.023 134 Q CA -0.560 55.351 55.803 0.179 0.000 0.758 134 Q CB 1.725 30.528 28.738 0.110 0.000 1.247 134 Q HN 0.506 nan 8.270 nan 0.000 0.455 135 V N 0.166 120.201 119.914 0.201 0.000 3.019 135 V HA 1.080 5.202 4.120 0.003 0.000 0.317 135 V C -0.183 175.991 176.094 0.134 0.000 1.094 135 V CA -0.261 62.145 62.300 0.177 0.000 1.000 135 V CB 1.795 33.737 31.823 0.199 0.000 1.060 135 V HN 0.758 nan 8.190 nan 0.000 0.443 136 G N -1.002 107.866 108.800 0.113 0.000 2.677 136 G HA2 0.901 4.862 3.960 0.003 0.000 0.291 136 G HA3 0.901 4.862 3.960 0.003 0.000 0.291 136 G C -0.472 174.481 174.900 0.089 0.000 1.435 136 G CA 0.101 45.252 45.100 0.086 0.000 0.826 136 G HN 1.858 nan 8.290 nan 0.000 0.491 137 G N -1.233 107.613 108.800 0.077 0.000 2.399 137 G HA2 0.752 4.714 3.960 0.003 0.000 0.256 137 G HA3 0.752 4.714 3.960 0.003 0.000 0.256 137 G C -0.476 174.476 174.900 0.086 0.000 1.236 137 G CA 1.072 46.230 45.100 0.097 0.000 0.914 137 G HN 1.916 nan 8.290 nan 0.000 0.482 138 T N -2.401 112.229 114.554 0.126 0.000 2.883 138 T HA 0.874 5.226 4.350 0.003 0.000 0.296 138 T C -0.408 174.414 174.700 0.203 0.000 1.117 138 T CA 0.194 62.359 62.100 0.108 0.000 1.006 138 T CB 1.765 70.653 68.868 0.032 0.000 1.191 138 T HN 2.150 nan 8.240 nan 0.000 0.508 139 A N 1.154 124.083 122.820 0.182 0.000 2.318 139 A HA 0.751 5.073 4.320 0.003 0.000 0.324 139 A C -0.422 177.240 177.584 0.129 0.000 1.170 139 A CA -0.768 51.399 52.037 0.216 0.000 0.810 139 A CB 1.018 20.171 19.000 0.254 0.000 1.198 139 A HN 0.814 nan 8.150 nan 0.000 0.484 140 Q N 0.375 120.243 119.800 0.112 0.000 2.413 140 Q HA 0.699 5.041 4.340 0.003 0.000 0.276 140 Q C -1.475 174.533 176.000 0.013 0.000 1.099 140 Q CA -0.902 54.931 55.803 0.049 0.000 0.814 140 Q CB 2.959 31.706 28.738 0.014 0.000 1.379 140 Q HN 0.477 nan 8.270 nan 0.000 0.436 141 V N 1.927 121.841 119.914 0.000 0.000 2.524 141 V HA 0.162 4.284 4.120 0.003 0.000 0.297 141 V C -0.673 175.407 176.094 -0.022 0.000 1.035 141 V CA -0.518 61.768 62.300 -0.022 0.000 0.867 141 V CB 1.602 33.419 31.823 -0.010 0.000 1.004 141 V HN 0.938 nan 8.190 nan 0.000 0.426 142 D N 4.146 124.523 120.400 -0.038 0.000 2.746 142 D HA -0.152 4.490 4.640 0.003 0.000 0.236 142 D C 1.299 177.584 176.300 -0.025 0.000 1.129 142 D CA 2.163 56.142 54.000 -0.034 0.000 0.691 142 D CB -1.051 39.732 40.800 -0.027 0.000 1.077 142 D HN 1.551 nan 8.370 nan 0.000 0.432 143 G N -0.758 108.028 108.800 -0.023 0.000 2.304 143 G HA2 -0.382 3.580 3.960 0.003 0.000 0.252 143 G HA3 -0.382 3.580 3.960 0.003 0.000 0.252 143 G C 0.489 175.368 174.900 -0.035 0.000 1.014 143 G CA 0.807 45.890 45.100 -0.028 0.000 0.619 143 G HN 0.636 nan 8.290 nan 0.000 0.525 144 K N 0.242 120.629 120.400 -0.022 0.000 2.118 144 K HA 0.597 4.919 4.320 0.003 0.000 0.264 144 K C 0.069 176.661 176.600 -0.013 0.000 1.000 144 K CA -0.691 55.587 56.287 -0.016 0.000 0.929 144 K CB 2.297 34.797 32.500 -0.000 0.000 1.021 144 K HN 0.015 nan 8.250 nan 0.000 0.463 145 V N 3.136 123.044 119.914 -0.010 0.000 2.408 145 V HA -0.018 4.104 4.120 0.003 0.000 0.267 145 V C 1.059 177.177 176.094 0.040 0.000 1.047 145 V CA -0.076 62.225 62.300 0.002 0.000 0.937 145 V CB 0.972 32.789 31.823 -0.010 0.000 0.999 145 V HN 0.752 nan 8.190 nan 0.000 0.472 146 V N 2.370 122.327 119.914 0.071 0.000 3.565 146 V HA 0.748 4.869 4.120 0.003 0.000 0.260 146 V C 0.602 176.798 176.094 0.170 0.000 1.231 146 V CA 0.791 63.161 62.300 0.117 0.000 1.100 146 V CB 0.046 31.945 31.823 0.128 0.000 0.807 146 V HN 0.907 nan 8.190 nan 0.000 0.454 147 A N -0.207 122.689 122.820 0.128 0.000 2.608 147 A HA 0.788 5.110 4.320 0.003 0.000 0.292 147 A C -1.181 176.405 177.584 0.003 0.000 1.066 147 A CA -0.730 51.353 52.037 0.077 0.000 0.676 147 A CB 1.364 20.488 19.000 0.206 0.000 1.277 147 A HN 0.433 nan 8.150 nan 0.000 0.413 148 E N -0.406 119.730 120.200 -0.105 0.000 2.369 148 E HA 0.786 5.138 4.350 0.003 0.000 0.270 148 E C -0.608 175.921 176.600 -0.119 0.000 0.909 148 E CA -0.850 55.507 56.400 -0.072 0.000 0.775 148 E CB 2.518 32.178 29.700 -0.065 0.000 1.270 148 E HN 1.519 nan 8.360 nan 0.000 0.445 149 A N 1.530 124.319 122.820 -0.053 0.000 2.599 149 A HA 0.532 4.853 4.320 0.003 0.000 0.294 149 A C -1.658 175.924 177.584 -0.003 0.000 1.055 149 A CA -0.682 51.324 52.037 -0.053 0.000 0.683 149 A CB 1.778 20.742 19.000 -0.060 0.000 1.278 149 A HN 0.601 nan 8.150 nan 0.000 0.412 150 E N 0.180 120.383 120.200 0.005 0.000 2.238 150 E HA 0.812 5.164 4.350 0.003 0.000 0.267 150 E C -1.545 175.092 176.600 0.062 0.000 0.887 150 E CA -0.420 56.004 56.400 0.040 0.000 0.769 150 E CB 1.576 31.297 29.700 0.035 0.000 1.187 150 E HN 0.598 nan 8.360 nan 0.000 0.416 151 L N 2.777 124.066 121.223 0.111 0.000 2.466 151 L HA 0.571 4.912 4.340 0.003 0.000 0.258 151 L C -0.908 176.110 176.870 0.247 0.000 0.973 151 L CA -0.924 54.026 54.840 0.183 0.000 0.826 151 L CB 2.214 44.391 42.059 0.198 0.000 1.372 151 L HN 0.355 nan 8.230 nan 0.000 0.409 152 K N 1.582 122.152 120.400 0.282 0.000 2.471 152 K HA 0.869 5.191 4.320 0.003 0.000 0.252 152 K C -1.418 175.284 176.600 0.169 0.000 0.938 152 K CA -0.289 56.124 56.287 0.211 0.000 0.796 152 K CB 2.242 34.828 32.500 0.144 0.000 1.161 152 K HN 0.753 nan 8.250 nan 0.000 0.425 153 A N 3.908 126.722 122.820 -0.010 0.000 2.389 153 A HA 0.802 5.123 4.320 0.003 0.000 0.293 153 A C -1.369 176.162 177.584 -0.089 0.000 1.186 153 A CA -0.946 50.900 52.037 -0.318 0.000 0.828 153 A CB 1.662 20.053 19.000 -1.015 0.000 1.369 153 A HN 0.757 nan 8.150 nan 0.000 0.446 154 M N 1.254 120.783 119.600 -0.119 0.000 2.326 154 M HA 0.460 4.941 4.480 0.003 0.000 0.292 154 M C -1.888 174.351 176.300 -0.102 0.000 1.081 154 M CA -0.722 54.568 55.300 -0.017 0.000 0.919 154 M CB 1.165 33.784 32.600 0.031 0.000 1.634 154 M HN 0.536 nan 8.290 nan 0.000 0.451 155 I N 3.799 124.367 120.570 -0.003 0.000 2.395 155 I HA 0.612 4.784 4.170 0.003 0.000 0.289 155 I C 0.259 176.335 176.117 -0.068 0.000 1.023 155 I CA -0.107 61.181 61.300 -0.021 0.000 1.350 155 I CB 0.479 38.558 38.000 0.132 0.000 1.409 155 I HN 0.804 nan 8.210 nan 0.000 0.507 156 A N 5.322 128.032 122.820 -0.183 0.000 2.569 156 A HA 0.659 4.981 4.320 0.003 0.000 0.290 156 A C -0.661 176.827 177.584 -0.160 0.000 1.136 156 A CA -0.638 51.271 52.037 -0.214 0.000 0.710 156 A CB 1.415 20.123 19.000 -0.487 0.000 1.303 156 A HN 0.578 nan 8.150 nan 0.000 0.413 157 E N 0.669 120.802 120.200 -0.111 0.000 2.313 157 E HA 0.415 4.766 4.350 0.003 0.000 0.276 157 E C 0.371 176.915 176.600 -0.092 0.000 1.031 157 E CA -0.251 56.095 56.400 -0.090 0.000 0.857 157 E CB 0.623 30.291 29.700 -0.053 0.000 1.040 157 E HN 0.544 nan 8.360 nan 0.000 0.408 158 R N 2.296 122.741 120.500 -0.092 0.000 2.827 158 R HA 0.148 4.489 4.340 0.003 0.000 0.269 158 R C -0.136 176.147 176.300 -0.030 0.000 1.048 158 R CA 0.477 56.540 56.100 -0.062 0.000 1.173 158 R CB 0.395 30.651 30.300 -0.073 0.000 1.070 158 R HN 0.862 nan 8.270 nan 0.000 0.498 159 E N 0.000 120.197 120.200 -0.005 0.000 2.725 159 E HA 0.000 4.352 4.350 0.003 0.000 0.291 159 E CA 0.000 56.403 56.400 0.004 0.000 0.976 159 E CB 0.000 29.715 29.700 0.026 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440