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 2qip_1_A DATA FIRST_RESID 2 DATA SEQUENCE QSDHKEKIAI LVDVQNVYYT CREAYRSNFD YNQFWYVATQ EKEVVSAKAY DATA SEQUENCE AIASNDPKQR QFHHILRGVG FEVXLKPYIQ RRDGSAKGDW DVGITLDAIE DATA SEQUENCE IAPDVDRVIL VSGDGDFSLL VERIQQRYNK KVTVYGVPRL TSQTLIDCAD DATA SEQUENCE NFVAIDDDFL L 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.931 176.000 -0.115 0.000 1.003 2 Q CA 0.000 55.763 55.803 -0.066 0.000 1.022 2 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 3 S N -0.062 115.518 115.700 -0.199 0.000 2.461 3 S HA -0.053 4.416 4.470 -0.001 0.000 0.228 3 S C 0.340 174.742 174.600 -0.330 0.000 1.005 3 S CA 0.794 58.770 58.200 -0.373 0.000 0.942 3 S CB -0.046 62.648 63.200 -0.844 0.000 0.776 3 S HN 0.753 nan 8.310 nan 0.000 0.514 4 D N 1.291 121.571 120.400 -0.199 0.000 2.751 4 D HA -0.162 4.478 4.640 -0.001 0.000 0.233 4 D C -0.387 175.876 176.300 -0.062 0.000 1.149 4 D CA 0.852 54.792 54.000 -0.100 0.000 0.682 4 D CB -2.341 38.420 40.800 -0.065 0.000 1.068 4 D HN 0.720 nan 8.370 nan 0.000 0.429 5 H N 0.413 119.478 119.070 -0.008 0.000 2.897 5 H HA 0.081 4.636 4.556 -0.001 0.000 0.347 5 H C 1.180 176.499 175.328 -0.015 0.000 1.068 5 H CA -0.003 56.038 56.048 -0.011 0.000 1.426 5 H CB 0.742 30.498 29.762 -0.010 0.000 1.410 5 H HN -0.036 nan 8.280 nan 0.000 0.597 6 K N 2.427 122.896 120.400 0.114 0.000 2.440 6 K HA -0.078 4.242 4.320 -0.001 0.000 0.270 6 K C 0.386 177.004 176.600 0.030 0.000 0.980 6 K CA 0.042 56.354 56.287 0.042 0.000 0.953 6 K CB 0.487 32.993 32.500 0.011 0.000 0.925 6 K HN 0.644 nan 8.250 nan 0.000 0.497 7 E N 2.356 122.558 120.200 0.003 0.000 2.480 7 E HA -0.092 4.257 4.350 -0.001 0.000 0.258 7 E C -0.800 175.781 176.600 -0.031 0.000 0.984 7 E CA 0.366 56.761 56.400 -0.008 0.000 0.930 7 E CB 0.503 30.191 29.700 -0.019 0.000 0.936 7 E HN 0.191 nan 8.360 nan 0.000 0.466 8 K N 5.235 125.616 120.400 -0.032 0.000 2.234 8 K HA 0.317 4.637 4.320 -0.001 0.000 0.282 8 K C 0.034 176.600 176.600 -0.057 0.000 1.039 8 K CA -0.299 55.956 56.287 -0.054 0.000 0.928 8 K CB 0.665 33.131 32.500 -0.058 0.000 1.039 8 K HN 0.458 nan 8.250 nan 0.000 0.470 9 I N -1.170 119.354 120.570 -0.078 0.000 2.785 9 I HA 0.742 4.912 4.170 -0.001 0.000 0.302 9 I C -1.010 175.060 176.117 -0.078 0.000 1.069 9 I CA -1.071 60.182 61.300 -0.079 0.000 1.045 9 I CB 2.318 40.252 38.000 -0.111 0.000 1.236 9 I HN 0.491 nan 8.210 nan 0.000 0.429 10 A N 6.167 128.955 122.820 -0.054 0.000 2.342 10 A HA 0.855 5.175 4.320 -0.001 0.000 0.323 10 A C -0.811 176.768 177.584 -0.008 0.000 1.125 10 A CA -0.654 51.363 52.037 -0.034 0.000 0.785 10 A CB 1.077 20.061 19.000 -0.026 0.000 1.221 10 A HN 0.721 nan 8.150 nan 0.000 0.463 11 I N 1.981 122.570 120.570 0.031 0.000 2.404 11 I HA 0.419 4.589 4.170 -0.001 0.000 0.293 11 I C -1.262 174.958 176.117 0.171 0.000 0.992 11 I CA -0.604 60.766 61.300 0.115 0.000 1.149 11 I CB 1.836 39.949 38.000 0.189 0.000 1.315 11 I HN 0.430 nan 8.210 nan 0.000 0.446 12 L N 7.109 128.405 121.223 0.122 0.000 2.372 12 L HA 0.485 4.825 4.340 -0.001 0.000 0.274 12 L C -0.596 176.294 176.870 0.033 0.000 0.988 12 L CA -0.451 54.469 54.840 0.134 0.000 0.833 12 L CB 1.849 43.898 42.059 -0.018 0.000 1.236 12 L HN 0.218 nan 8.230 nan 0.000 0.410 13 V N 1.422 121.375 119.914 0.065 0.000 2.370 13 V HA 0.293 4.412 4.120 -0.001 0.000 0.283 13 V C -0.283 175.793 176.094 -0.030 0.000 1.023 13 V CA -0.579 61.670 62.300 -0.084 0.000 0.857 13 V CB 1.684 33.389 31.823 -0.196 0.000 0.985 13 V HN 0.628 nan 8.190 nan 0.000 0.443 14 D N 4.271 124.630 120.400 -0.068 0.000 2.483 14 D HA 0.164 4.804 4.640 -0.001 0.000 0.220 14 D C 0.981 177.317 176.300 0.061 0.000 1.173 14 D CA 0.029 54.046 54.000 0.028 0.000 0.964 14 D CB 1.276 42.129 40.800 0.088 0.000 1.046 14 D HN 0.253 nan 8.370 nan 0.000 0.517 15 V N 3.457 123.422 119.914 0.085 0.000 2.392 15 V HA -0.247 3.872 4.120 -0.001 0.000 0.249 15 V C 2.436 178.647 176.094 0.194 0.000 1.059 15 V CA 1.432 63.822 62.300 0.150 0.000 1.051 15 V CB -0.296 31.620 31.823 0.154 0.000 0.658 15 V HN 0.538 nan 8.190 nan 0.000 0.455 16 Q N -0.122 119.820 119.800 0.236 0.000 2.084 16 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 16 Q C 2.289 178.485 176.000 0.327 0.000 0.978 16 Q CA 1.562 57.538 55.803 0.288 0.000 0.844 16 Q CB -0.783 28.188 28.738 0.388 0.000 0.898 16 Q HN 0.725 nan 8.270 nan 0.000 0.426 17 N N 0.622 119.475 118.700 0.256 0.000 2.120 17 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 17 N C 1.839 177.415 175.510 0.110 0.000 1.024 17 N CA 1.338 54.511 53.050 0.205 0.000 0.852 17 N CB 0.132 38.719 38.487 0.167 0.000 1.003 17 N HN 0.029 nan 8.380 nan 0.000 0.424 18 V N 0.856 120.778 119.914 0.014 0.000 2.287 18 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 18 V C 2.204 178.280 176.094 -0.029 0.000 1.053 18 V CA 1.867 64.090 62.300 -0.128 0.000 1.027 18 V CB -0.976 30.624 31.823 -0.371 0.000 0.646 18 V HN 0.370 nan 8.190 nan 0.000 0.447 19 Y N 0.075 120.324 120.300 -0.084 0.000 2.089 19 Y HA -0.285 4.265 4.550 -0.001 0.000 0.282 19 Y C 2.418 178.214 175.900 -0.174 0.000 1.139 19 Y CA 1.876 59.870 58.100 -0.175 0.000 1.123 19 Y CB -0.565 37.678 38.460 -0.360 0.000 0.980 19 Y HN 0.286 nan 8.280 nan 0.000 0.493 20 Y N 0.245 120.552 120.300 0.011 0.000 2.242 20 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 20 Y C 2.926 178.752 175.900 -0.123 0.000 1.137 20 Y CA 1.890 59.940 58.100 -0.084 0.000 1.181 20 Y CB -1.251 37.251 38.460 0.070 0.000 0.989 20 Y HN 0.323 nan 8.280 nan 0.000 0.527 21 T N -3.910 110.681 114.554 0.063 0.000 2.821 21 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 21 T C 2.029 176.682 174.700 -0.078 0.000 1.046 21 T CA 1.398 63.493 62.100 -0.008 0.000 1.139 21 T CB -1.193 67.683 68.868 0.012 0.000 0.871 21 T HN 0.364 nan 8.240 nan 0.000 0.454 22 C N 1.317 120.590 119.300 -0.045 0.000 2.440 22 C HA 0.129 4.588 4.460 -0.001 0.000 0.278 22 C C 3.090 178.056 174.990 -0.039 0.000 1.295 22 C CA 0.140 59.191 59.018 0.056 0.000 1.738 22 C CB -0.973 26.854 27.740 0.144 0.000 1.987 22 C HN 0.470 nan 8.230 nan 0.000 0.492 23 R N 1.116 121.493 120.500 -0.206 0.000 2.073 23 R HA -0.091 4.249 4.340 -0.001 0.000 0.234 23 R C 1.988 178.226 176.300 -0.104 0.000 1.134 23 R CA 1.472 57.449 56.100 -0.206 0.000 0.952 23 R CB -0.998 29.068 30.300 -0.390 0.000 0.850 23 R HN 0.571 nan 8.270 nan 0.000 0.433 24 E N 0.632 120.773 120.200 -0.099 0.000 2.047 24 E HA -0.043 4.307 4.350 -0.001 0.000 0.191 24 E C 1.722 178.237 176.600 -0.143 0.000 0.987 24 E CA 1.646 57.996 56.400 -0.083 0.000 0.799 24 E CB -0.195 29.470 29.700 -0.058 0.000 0.752 24 E HN 0.260 nan 8.360 nan 0.000 0.449 25 A N -1.154 121.495 122.820 -0.284 0.000 1.930 25 A HA -0.033 4.287 4.320 -0.001 0.000 0.215 25 A C 1.127 178.450 177.584 -0.435 0.000 1.176 25 A CA 1.279 53.006 52.037 -0.517 0.000 0.632 25 A CB -0.280 18.114 19.000 -1.010 0.000 0.819 25 A HN 0.398 nan 8.150 nan 0.000 0.445 26 Y N -2.430 117.878 120.300 0.012 0.000 2.499 26 Y HA 0.327 4.877 4.550 0.000 0.000 0.253 26 Y C 0.515 176.418 175.900 0.005 0.000 1.105 26 Y CA -0.868 57.242 58.100 0.018 0.000 1.240 26 Y CB 0.317 38.798 38.460 0.035 0.000 1.289 26 Y HN 0.135 nan 8.280 nan 0.000 0.534 27 R N 1.173 121.731 120.500 0.096 0.000 3.301 27 R HA -0.156 4.183 4.340 -0.001 0.000 0.249 27 R C -0.652 175.688 176.300 0.066 0.000 0.964 27 R CA 0.946 57.074 56.100 0.048 0.000 0.653 27 R CB -2.063 28.260 30.300 0.038 0.000 1.043 27 R HN 0.240 nan 8.270 nan 0.000 0.454 28 S N -0.375 115.381 115.700 0.094 0.000 2.661 28 S HA 0.538 5.007 4.470 -0.001 0.000 0.285 28 S C -0.410 174.242 174.600 0.086 0.000 1.138 28 S CA -1.016 57.240 58.200 0.093 0.000 0.855 28 S CB 2.186 65.454 63.200 0.113 0.000 1.136 28 S HN 0.171 nan 8.310 nan 0.000 0.484 29 N N 0.512 119.272 118.700 0.101 0.000 2.430 29 N HA 0.502 5.242 4.740 -0.001 0.000 0.298 29 N C -1.123 174.517 175.510 0.216 0.000 1.130 29 N CA -0.611 52.528 53.050 0.148 0.000 0.894 29 N CB 0.542 39.117 38.487 0.147 0.000 1.209 29 N HN 0.520 nan 8.380 nan 0.000 0.503 30 F N 1.000 120.989 119.950 0.065 0.000 2.529 30 F HA 0.040 4.568 4.527 0.000 0.000 0.365 30 F C 0.758 176.585 175.800 0.044 0.000 1.102 30 F CA -0.301 57.687 58.000 -0.020 0.000 1.271 30 F CB 0.446 39.294 39.000 -0.253 0.000 1.120 30 F HN 0.306 nan 8.300 nan 0.000 0.579 31 D N 5.476 125.635 120.400 -0.401 0.000 2.441 31 D HA 0.022 4.661 4.640 -0.001 0.000 0.221 31 D C 0.496 176.618 176.300 -0.297 0.000 1.156 31 D CA 0.098 53.986 54.000 -0.188 0.000 0.896 31 D CB -0.059 40.693 40.800 -0.080 0.000 1.028 31 D HN 0.544 nan 8.370 nan 0.000 0.509 32 Y N 2.086 122.420 120.300 0.056 0.000 2.352 32 Y HA -0.109 4.440 4.550 -0.001 0.000 0.292 32 Y C 2.218 178.339 175.900 0.368 0.000 1.136 32 Y CA 0.649 58.927 58.100 0.297 0.000 1.227 32 Y CB 0.033 38.752 38.460 0.430 0.000 0.991 32 Y HN 0.412 nan 8.280 nan 0.000 0.545 33 N N 0.005 118.925 118.700 0.367 0.000 2.142 33 N HA -0.189 4.551 4.740 -0.001 0.000 0.186 33 N C 1.841 177.543 175.510 0.319 0.000 1.023 33 N CA 1.228 54.450 53.050 0.287 0.000 0.852 33 N CB -0.267 38.314 38.487 0.156 0.000 0.998 33 N HN 0.352 nan 8.380 nan 0.000 0.424 34 Q N 0.529 120.486 119.800 0.262 0.000 2.050 34 Q HA -0.068 4.272 4.340 -0.001 0.000 0.202 34 Q C 1.864 178.131 176.000 0.445 0.000 0.980 34 Q CA 1.158 57.159 55.803 0.329 0.000 0.840 34 Q CB -0.543 28.310 28.738 0.192 0.000 0.898 34 Q HN 0.344 nan 8.270 nan 0.000 0.424 35 F N -0.463 119.632 119.950 0.242 0.000 2.069 35 F HA -0.238 4.290 4.527 0.001 0.000 0.298 35 F C 1.975 177.877 175.800 0.170 0.000 1.113 35 F CA 1.978 60.043 58.000 0.108 0.000 1.214 35 F CB -0.632 38.280 39.000 -0.148 0.000 0.978 35 F HN 0.332 nan 8.300 nan 0.000 0.474 36 W N 0.369 121.652 121.300 -0.030 0.000 2.335 36 W HA -0.326 4.332 4.660 -0.003 0.000 0.311 36 W C 2.414 178.842 176.519 -0.152 0.000 1.213 36 W CA 2.305 59.535 57.345 -0.191 0.000 1.274 36 W CB -1.297 28.153 29.460 -0.017 0.000 1.148 36 W HN 0.348 nan 8.180 nan 0.000 0.498 37 Y N 1.431 121.828 120.300 0.161 0.000 2.081 37 Y HA -0.294 4.254 4.550 -0.003 0.000 0.280 37 Y C 2.321 178.191 175.900 -0.051 0.000 1.163 37 Y CA 2.800 60.949 58.100 0.083 0.000 1.135 37 Y CB -1.091 37.430 38.460 0.103 0.000 0.970 37 Y HN -0.202 nan 8.280 nan 0.000 0.498 38 V N 0.660 120.356 119.914 -0.364 0.000 2.323 38 V HA -0.210 3.909 4.120 -0.001 0.000 0.244 38 V C 2.766 178.650 176.094 -0.351 0.000 1.041 38 V CA 1.843 63.886 62.300 -0.428 0.000 1.025 38 V CB -1.620 30.179 31.823 -0.040 0.000 0.656 38 V HN 0.555 nan 8.190 nan 0.000 0.451 39 A N 0.592 123.106 122.820 -0.510 0.000 2.015 39 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 39 A C 2.302 179.590 177.584 -0.494 0.000 1.163 39 A CA 2.179 53.879 52.037 -0.561 0.000 0.646 39 A CB -0.710 17.627 19.000 -1.105 0.000 0.806 39 A HN 0.637 nan 8.150 nan 0.000 0.448 40 T N -2.482 111.725 114.554 -0.578 0.000 3.086 40 T HA 0.166 4.515 4.350 -0.001 0.000 0.250 40 T C 0.551 175.081 174.700 -0.283 0.000 1.074 40 T CA -0.190 61.605 62.100 -0.509 0.000 0.988 40 T CB -0.327 68.078 68.868 -0.773 0.000 0.988 40 T HN 0.501 nan 8.240 nan 0.000 0.530 41 Q N 2.060 121.715 119.800 -0.241 0.000 2.247 41 Q HA 0.053 4.393 4.340 -0.001 0.000 0.288 41 Q C -0.055 175.878 176.000 -0.112 0.000 1.079 41 Q CA 0.201 55.913 55.803 -0.151 0.000 0.932 41 Q CB 0.175 28.808 28.738 -0.176 0.000 1.133 41 Q HN 0.399 nan 8.270 nan 0.000 0.377 42 E N 0.374 120.531 120.200 -0.072 0.000 2.971 42 E HA -0.191 4.159 4.350 -0.001 0.000 0.278 42 E C -0.769 175.794 176.600 -0.062 0.000 1.009 42 E CA 1.048 57.417 56.400 -0.051 0.000 0.862 42 E CB -0.758 28.917 29.700 -0.040 0.000 1.436 42 E HN 0.472 nan 8.360 nan 0.000 0.434 43 K N 0.676 121.021 120.400 -0.093 0.000 2.267 43 K HA 0.406 4.726 4.320 -0.001 0.000 0.246 43 K C 0.161 176.704 176.600 -0.095 0.000 0.954 43 K CA -0.562 55.664 56.287 -0.103 0.000 0.824 43 K CB 1.582 33.987 32.500 -0.157 0.000 1.167 43 K HN 0.086 nan 8.250 nan 0.000 0.431 44 E N 1.959 122.112 120.200 -0.079 0.000 2.089 44 E HA 0.169 4.519 4.350 -0.001 0.000 0.284 44 E C -0.905 175.636 176.600 -0.098 0.000 1.023 44 E CA -0.533 55.823 56.400 -0.074 0.000 0.819 44 E CB 0.864 30.527 29.700 -0.062 0.000 1.076 44 E HN 0.153 nan 8.360 nan 0.000 0.396 45 V N 6.444 126.295 119.914 -0.105 0.000 2.356 45 V HA 0.003 4.123 4.120 -0.001 0.000 0.258 45 V C 1.151 177.205 176.094 -0.067 0.000 1.065 45 V CA -0.176 62.047 62.300 -0.128 0.000 0.935 45 V CB 0.850 32.568 31.823 -0.175 0.000 1.061 45 V HN 0.688 nan 8.190 nan 0.000 0.484 46 V N 3.307 123.181 119.914 -0.067 0.000 2.488 46 V HA 0.021 4.140 4.120 -0.001 0.000 0.246 46 V C 1.024 177.101 176.094 -0.027 0.000 1.046 46 V CA 1.545 63.817 62.300 -0.047 0.000 1.053 46 V CB 0.459 32.250 31.823 -0.054 0.000 0.679 46 V HN 0.800 nan 8.190 nan 0.000 0.458 47 S N -1.110 114.575 115.700 -0.024 0.000 2.535 47 S HA 0.758 5.228 4.470 -0.001 0.000 0.272 47 S C -1.337 173.279 174.600 0.027 0.000 1.149 47 S CA 0.094 58.297 58.200 0.005 0.000 0.888 47 S CB 1.800 65.002 63.200 0.003 0.000 1.110 47 S HN 0.562 nan 8.310 nan 0.000 0.463 48 A N 4.170 127.040 122.820 0.083 0.000 2.476 48 A HA 0.737 5.056 4.320 -0.001 0.000 0.280 48 A C -1.155 176.592 177.584 0.271 0.000 1.081 48 A CA -0.675 51.473 52.037 0.186 0.000 0.753 48 A CB 1.027 20.129 19.000 0.170 0.000 1.248 48 A HN 0.638 nan 8.150 nan 0.000 0.424 49 K N 1.059 121.610 120.400 0.252 0.000 2.378 49 K HA 0.743 5.063 4.320 -0.001 0.000 0.252 49 K C -0.681 175.825 176.600 -0.157 0.000 0.931 49 K CA -0.571 55.692 56.287 -0.040 0.000 0.794 49 K CB 2.659 34.969 32.500 -0.316 0.000 1.181 49 K HN 0.819 nan 8.250 nan 0.000 0.425 50 A N 3.137 125.702 122.820 -0.424 0.000 2.291 50 A HA 0.463 4.782 4.320 -0.001 0.000 0.311 50 A C -1.465 175.721 177.584 -0.662 0.000 1.224 50 A CA -0.539 51.176 52.037 -0.537 0.000 0.821 50 A CB 0.131 18.682 19.000 -0.747 0.000 1.172 50 A HN 0.672 nan 8.150 nan 0.000 0.494 51 Y N 1.970 121.967 120.300 -0.505 0.000 2.454 51 Y HA 0.525 5.075 4.550 -0.001 0.000 0.345 51 Y C 0.769 176.437 175.900 -0.386 0.000 0.970 51 Y CA 0.429 58.016 58.100 -0.855 0.000 1.204 51 Y CB 1.211 38.830 38.460 -1.402 0.000 1.122 51 Y HN 0.861 nan 8.280 nan 0.000 0.514 52 A N 3.288 126.119 122.820 0.018 0.000 2.483 52 A HA 0.842 5.162 4.320 -0.001 0.000 0.286 52 A C -1.361 176.451 177.584 0.381 0.000 1.207 52 A CA -0.773 51.374 52.037 0.183 0.000 0.764 52 A CB 1.305 20.243 19.000 -0.104 0.000 1.341 52 A HN 0.471 nan 8.150 nan 0.000 0.428 53 I N 1.069 121.805 120.570 0.276 0.000 2.377 53 I HA 0.488 4.658 4.170 -0.001 0.000 0.293 53 I C 0.934 177.184 176.117 0.222 0.000 0.987 53 I CA -0.426 61.014 61.300 0.233 0.000 1.185 53 I CB 0.651 38.768 38.000 0.195 0.000 1.341 53 I HN 0.773 nan 8.210 nan 0.000 0.455 54 A N 4.838 127.761 122.820 0.170 0.000 2.483 54 A HA 0.432 4.752 4.320 -0.001 0.000 0.238 54 A C 0.360 178.050 177.584 0.177 0.000 1.070 54 A CA 0.177 52.320 52.037 0.177 0.000 0.770 54 A CB 0.360 19.432 19.000 0.119 0.000 1.008 54 A HN 0.745 nan 8.150 nan 0.000 0.497 55 S N -0.115 115.692 115.700 0.177 0.000 2.533 55 S HA 0.436 4.905 4.470 -0.001 0.000 0.271 55 S C 0.200 174.839 174.600 0.066 0.000 1.143 55 S CA -0.314 57.949 58.200 0.104 0.000 0.891 55 S CB 0.929 64.176 63.200 0.079 0.000 1.105 55 S HN 0.924 nan 8.310 nan 0.000 0.468 56 N N 2.260 120.982 118.700 0.038 0.000 2.336 56 N HA 0.098 4.837 4.740 -0.001 0.000 0.189 56 N C -0.212 175.301 175.510 0.006 0.000 1.113 56 N CA -0.127 52.936 53.050 0.021 0.000 0.858 56 N CB -0.248 38.247 38.487 0.015 0.000 0.970 56 N HN 0.638 nan 8.380 nan 0.000 0.471 57 D N 1.364 121.764 120.400 -0.001 0.000 2.348 57 D HA 0.148 4.788 4.640 -0.001 0.000 0.253 57 D C -1.264 175.019 176.300 -0.028 0.000 1.161 57 D CA -1.909 52.081 54.000 -0.015 0.000 0.876 57 D CB 1.596 42.383 40.800 -0.021 0.000 1.160 57 D HN -0.036 nan 8.370 nan 0.000 0.459 58 P HA -0.190 nan 4.420 nan 0.000 0.218 58 P C 0.690 177.970 177.300 -0.032 0.000 1.148 58 P CA 1.236 64.320 63.100 -0.027 0.000 0.822 58 P CB 0.241 31.929 31.700 -0.021 0.000 0.784 59 K N -0.451 119.931 120.400 -0.032 0.000 2.097 59 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 59 K C 2.389 178.962 176.600 -0.046 0.000 1.050 59 K CA 0.952 57.223 56.287 -0.028 0.000 0.938 59 K CB -0.235 32.248 32.500 -0.030 0.000 0.718 59 K HN 0.126 nan 8.250 nan 0.000 0.442 60 Q N 0.815 120.559 119.800 -0.094 0.000 2.079 60 Q HA -0.082 4.257 4.340 -0.001 0.000 0.200 60 Q C 2.097 177.872 176.000 -0.375 0.000 0.974 60 Q CA 1.313 56.998 55.803 -0.196 0.000 0.840 60 Q CB -0.152 28.479 28.738 -0.178 0.000 0.898 60 Q HN 0.308 nan 8.270 nan 0.000 0.430 61 R N 0.424 120.800 120.500 -0.206 0.000 2.105 61 R HA -0.190 4.150 4.340 -0.001 0.000 0.239 61 R C 2.297 178.567 176.300 -0.051 0.000 1.135 61 R CA 1.458 57.485 56.100 -0.122 0.000 0.967 61 R CB -0.186 30.097 30.300 -0.029 0.000 0.861 61 R HN 0.182 nan 8.270 nan 0.000 0.442 62 Q N 0.649 120.437 119.800 -0.019 0.000 2.084 62 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 62 Q C 1.735 177.803 176.000 0.113 0.000 0.978 62 Q CA 1.562 57.398 55.803 0.056 0.000 0.844 62 Q CB -0.410 28.355 28.738 0.045 0.000 0.898 62 Q HN 0.304 nan 8.270 nan 0.000 0.426 63 F N 0.401 120.296 119.950 -0.092 0.000 2.095 63 F HA -0.222 4.305 4.527 -0.001 0.000 0.298 63 F C 1.760 177.544 175.800 -0.026 0.000 1.104 63 F CA 2.419 60.369 58.000 -0.084 0.000 1.232 63 F CB -0.694 38.220 39.000 -0.142 0.000 0.987 63 F HN 0.323 nan 8.300 nan 0.000 0.475 64 H N -2.644 116.288 119.070 -0.230 0.000 2.387 64 H HA -0.191 4.365 4.556 -0.001 0.000 0.299 64 H C 2.089 177.291 175.328 -0.210 0.000 1.090 64 H CA 1.278 57.122 56.048 -0.340 0.000 1.332 64 H CB -0.390 29.282 29.762 -0.150 0.000 1.386 64 H HN 0.408 nan 8.280 nan 0.000 0.516 65 H N 0.873 119.914 119.070 -0.049 0.000 2.353 65 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 65 H C 2.117 177.392 175.328 -0.088 0.000 1.090 65 H CA 1.588 57.603 56.048 -0.056 0.000 1.327 65 H CB -0.249 29.494 29.762 -0.031 0.000 1.383 65 H HN 0.270 nan 8.280 nan 0.000 0.508 66 I N -0.083 120.414 120.570 -0.121 0.000 2.163 66 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 66 I C 2.259 178.244 176.117 -0.221 0.000 1.085 66 I CA 1.187 62.392 61.300 -0.158 0.000 1.347 66 I CB -0.282 37.712 38.000 -0.011 0.000 1.044 66 I HN 0.283 nan 8.210 nan 0.000 0.408 67 L N 0.107 121.137 121.223 -0.322 0.000 2.042 67 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 67 L C 2.772 179.571 176.870 -0.119 0.000 1.076 67 L CA 1.467 56.144 54.840 -0.271 0.000 0.749 67 L CB -0.650 41.076 42.059 -0.554 0.000 0.893 67 L HN 0.209 nan 8.230 nan 0.000 0.432 68 R N -0.109 120.276 120.500 -0.192 0.000 2.096 68 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 68 R C 2.395 178.539 176.300 -0.260 0.000 1.127 68 R CA 1.247 57.238 56.100 -0.183 0.000 0.968 68 R CB -0.740 29.462 30.300 -0.163 0.000 0.861 68 R HN 0.440 nan 8.270 nan 0.000 0.440 69 G N 0.544 109.150 108.800 -0.322 0.000 2.422 69 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 69 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 69 G C 1.451 176.142 174.900 -0.349 0.000 1.146 69 G CA 0.622 45.528 45.100 -0.323 0.000 0.769 69 G HN 0.133 nan 8.290 nan 0.000 0.547 70 V N 0.485 120.190 119.914 -0.348 0.000 2.490 70 V HA 0.201 4.320 4.120 -0.001 0.000 0.250 70 V C 2.288 177.668 176.094 -1.190 0.000 1.061 70 V CA 2.068 64.045 62.300 -0.538 0.000 1.064 70 V CB -0.286 31.424 31.823 -0.189 0.000 0.670 70 V HN 0.800 nan 8.190 nan 0.000 0.461 71 G N -2.003 106.224 108.800 -0.956 0.000 2.559 71 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.202 71 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.202 71 G C -0.113 174.408 174.900 -0.632 0.000 0.992 71 G CA -0.576 43.870 45.100 -1.091 0.000 0.764 71 G HN 0.290 nan 8.290 nan 0.000 0.525 72 F N 1.941 121.734 119.950 -0.263 0.000 2.429 72 F HA 0.512 5.039 4.527 0.001 0.000 0.348 72 F C 0.960 176.678 175.800 -0.136 0.000 1.109 72 F CA -0.438 57.521 58.000 -0.068 0.000 1.232 72 F CB 0.982 39.933 39.000 -0.081 0.000 1.157 72 F HN 0.093 nan 8.300 nan 0.000 0.564 73 E N 2.394 122.640 120.200 0.078 0.000 2.223 73 E HA 0.340 4.689 4.350 -0.001 0.000 0.282 73 E C -0.769 175.752 176.600 -0.132 0.000 1.046 73 E CA -0.384 55.989 56.400 -0.044 0.000 0.857 73 E CB 0.785 30.445 29.700 -0.065 0.000 1.055 73 E HN 0.430 nan 8.360 nan 0.000 0.409 77 K N 3.008 123.620 120.400 0.353 0.000 2.416 77 K HA 0.305 4.625 4.320 -0.001 0.000 0.283 77 K C -2.205 174.357 176.600 -0.063 0.000 1.037 77 K CA -1.072 55.146 56.287 -0.115 0.000 0.995 77 K CB 0.678 32.875 32.500 -0.506 0.000 0.938 77 K HN 0.195 nan 8.250 nan 0.000 0.475 78 P HA -0.101 nan 4.420 nan 0.000 0.269 78 P C -1.082 176.207 177.300 -0.018 0.000 1.209 78 P CA -0.140 62.954 63.100 -0.010 0.000 0.776 78 P CB 0.193 31.883 31.700 -0.018 0.000 0.876 79 Y N 3.141 123.412 120.300 -0.049 0.000 2.895 79 Y HA 0.078 4.627 4.550 -0.001 0.000 0.334 79 Y C -0.232 175.634 175.900 -0.057 0.000 1.261 79 Y CA 0.586 58.659 58.100 -0.046 0.000 1.560 79 Y CB -0.199 38.248 38.460 -0.023 0.000 1.253 79 Y HN 0.188 nan 8.280 nan 0.000 0.582 80 I N 7.158 127.230 120.570 -0.830 0.000 2.500 80 I HA 0.119 4.288 4.170 -0.001 0.000 0.286 80 I C -0.609 174.982 176.117 -0.877 0.000 1.063 80 I CA -0.995 59.865 61.300 -0.733 0.000 1.062 80 I CB 1.521 39.301 38.000 -0.365 0.000 1.223 80 I HN 0.555 nan 8.210 nan 0.000 0.435 81 Q N 6.712 126.002 119.800 -0.849 0.000 2.361 81 Q HA 0.196 4.535 4.340 -0.001 0.000 0.276 81 Q C -0.769 175.105 176.000 -0.210 0.000 1.022 81 Q CA 0.468 56.029 55.803 -0.403 0.000 0.898 81 Q CB 1.256 29.919 28.738 -0.126 0.000 1.246 81 Q HN 0.538 nan 8.270 nan 0.000 0.410 82 R N 3.879 124.312 120.500 -0.111 0.000 2.513 82 R HA 0.311 4.650 4.340 -0.001 0.000 0.301 82 R C -0.040 176.237 176.300 -0.038 0.000 0.968 82 R CA -0.253 55.800 56.100 -0.078 0.000 0.872 82 R CB 0.847 31.103 30.300 -0.073 0.000 1.177 82 R HN 0.748 nan 8.270 nan 0.000 0.444 83 R N 0.994 121.473 120.500 -0.036 0.000 2.344 83 R HA 0.038 4.378 4.340 -0.001 0.000 0.209 83 R C 0.224 176.511 176.300 -0.022 0.000 0.886 83 R CA 0.515 56.602 56.100 -0.022 0.000 1.040 83 R CB 0.566 30.855 30.300 -0.018 0.000 1.114 83 R HN 0.573 nan 8.270 nan 0.000 0.547 84 D N -0.857 119.526 120.400 -0.029 0.000 2.349 84 D HA 0.077 4.717 4.640 -0.001 0.000 0.214 84 D C 1.120 177.405 176.300 -0.026 0.000 1.063 84 D CA 0.662 54.646 54.000 -0.027 0.000 0.847 84 D CB 0.399 41.180 40.800 -0.031 0.000 0.933 84 D HN 0.160 nan 8.370 nan 0.000 0.513 85 G N 0.457 109.242 108.800 -0.026 0.000 2.148 85 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.254 85 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.254 85 G C 0.423 175.306 174.900 -0.029 0.000 0.981 85 G CA 0.568 45.654 45.100 -0.023 0.000 0.670 85 G HN 0.813 nan 8.290 nan 0.000 0.528 86 S N -0.270 115.408 115.700 -0.036 0.000 2.645 86 S HA 0.757 5.226 4.470 -0.001 0.000 0.266 86 S C 0.798 175.371 174.600 -0.044 0.000 1.258 86 S CA 0.309 58.484 58.200 -0.041 0.000 0.990 86 S CB 1.792 64.964 63.200 -0.047 0.000 0.967 86 S HN 1.915 nan 8.310 nan 0.000 0.556 87 A N 1.022 123.815 122.820 -0.046 0.000 2.524 87 A HA 0.236 4.555 4.320 -0.001 0.000 0.250 87 A C 1.060 178.614 177.584 -0.049 0.000 1.078 87 A CA -0.373 51.637 52.037 -0.044 0.000 0.761 87 A CB -0.180 18.793 19.000 -0.045 0.000 1.012 87 A HN 0.909 nan 8.150 nan 0.000 0.500 88 K N 2.576 122.951 120.400 -0.041 0.000 2.365 88 K HA -0.014 4.306 4.320 -0.001 0.000 0.197 88 K C 1.607 178.172 176.600 -0.059 0.000 1.042 88 K CA 0.965 57.218 56.287 -0.057 0.000 0.987 88 K CB 0.283 32.762 32.500 -0.036 0.000 0.779 88 K HN 0.761 nan 8.250 nan 0.000 0.484 89 G N 1.794 110.584 108.800 -0.018 0.000 2.985 89 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.209 89 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.209 89 G C -0.177 174.738 174.900 0.026 0.000 1.165 89 G CA -0.183 44.932 45.100 0.025 0.000 0.776 89 G HN 0.233 nan 8.290 nan 0.000 0.541 90 D N -0.969 119.417 120.400 -0.023 0.000 2.277 90 D HA 0.084 4.724 4.640 -0.001 0.000 0.249 90 D C 0.115 176.427 176.300 0.020 0.000 1.134 90 D CA -1.073 52.944 54.000 0.027 0.000 0.863 90 D CB 0.745 41.563 40.800 0.031 0.000 1.143 90 D HN 0.176 nan 8.370 nan 0.000 0.458 91 W N 2.513 123.855 121.300 0.070 0.000 3.330 91 W HA 0.139 4.800 4.660 0.000 0.000 0.348 91 W C 0.835 177.398 176.519 0.074 0.000 1.205 91 W CA -0.481 56.908 57.345 0.074 0.000 1.841 91 W CB 0.661 30.181 29.460 0.100 0.000 1.084 91 W HN 0.431 nan 8.180 nan 0.000 0.665 92 D N -0.211 120.352 120.400 0.272 0.000 2.123 92 D HA -0.196 4.444 4.640 -0.001 0.000 0.196 92 D C 2.274 178.709 176.300 0.225 0.000 0.992 92 D CA 1.395 55.524 54.000 0.214 0.000 0.833 92 D CB -0.637 40.085 40.800 -0.130 0.000 0.954 92 D HN -0.009 nan 8.370 nan 0.000 0.455 93 V N 0.728 120.727 119.914 0.141 0.000 2.295 93 V HA -0.165 3.954 4.120 -0.001 0.000 0.246 93 V C 2.490 178.693 176.094 0.183 0.000 1.049 93 V CA 2.139 64.511 62.300 0.120 0.000 1.024 93 V CB -1.006 30.850 31.823 0.055 0.000 0.648 93 V HN 0.291 nan 8.190 nan 0.000 0.447 94 G N -0.616 108.371 108.800 0.311 0.000 2.403 94 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.216 94 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.216 94 G C 1.585 176.566 174.900 0.136 0.000 1.154 94 G CA 0.717 46.069 45.100 0.420 0.000 0.784 94 G HN 0.477 nan 8.290 nan 0.000 0.538 95 I N 0.936 121.477 120.570 -0.049 0.000 2.226 95 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 95 I C 2.966 179.004 176.117 -0.131 0.000 1.100 95 I CA 1.348 62.403 61.300 -0.409 0.000 1.374 95 I CB -0.392 37.318 38.000 -0.483 0.000 1.057 95 I HN 0.090 nan 8.210 nan 0.000 0.413 96 T N 1.400 116.003 114.554 0.082 0.000 2.708 96 T HA -0.154 4.196 4.350 -0.001 0.000 0.266 96 T C 1.959 176.693 174.700 0.058 0.000 1.037 96 T CA 1.309 63.472 62.100 0.104 0.000 1.146 96 T CB -0.372 68.593 68.868 0.163 0.000 0.865 96 T HN 0.224 nan 8.240 nan 0.000 0.435 97 L N 0.818 122.085 121.223 0.072 0.000 2.012 97 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 97 L C 2.513 179.410 176.870 0.045 0.000 1.073 97 L CA 1.374 56.256 54.840 0.069 0.000 0.748 97 L CB -0.559 41.558 42.059 0.097 0.000 0.891 97 L HN 0.174 nan 8.230 nan 0.000 0.431 98 D N -0.255 120.168 120.400 0.038 0.000 2.149 98 D HA -0.089 4.551 4.640 -0.001 0.000 0.201 98 D C 2.207 178.500 176.300 -0.012 0.000 0.972 98 D CA 1.325 55.347 54.000 0.037 0.000 0.835 98 D CB -0.023 40.841 40.800 0.106 0.000 0.966 98 D HN 0.295 nan 8.370 nan 0.000 0.476 99 A N 0.993 123.784 122.820 -0.049 0.000 1.898 99 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 99 A C 2.152 179.689 177.584 -0.079 0.000 1.181 99 A CA 0.757 52.751 52.037 -0.071 0.000 0.620 99 A CB -0.458 18.483 19.000 -0.098 0.000 0.819 99 A HN 0.111 nan 8.150 nan 0.000 0.442 100 I N 0.157 120.700 120.570 -0.044 0.000 2.286 100 I HA -0.199 3.971 4.170 -0.001 0.000 0.248 100 I C 2.313 178.333 176.117 -0.161 0.000 1.115 100 I CA 1.477 62.737 61.300 -0.065 0.000 1.392 100 I CB -1.460 36.572 38.000 0.052 0.000 1.065 100 I HN 0.478 nan 8.210 nan 0.000 0.418 101 E N 0.262 120.414 120.200 -0.079 0.000 2.110 101 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 101 E C 2.064 178.585 176.600 -0.130 0.000 0.988 101 E CA 1.131 57.484 56.400 -0.078 0.000 0.804 101 E CB -0.042 29.649 29.700 -0.016 0.000 0.745 101 E HN 0.283 nan 8.360 nan 0.000 0.458 102 I N 0.268 120.763 120.570 -0.125 0.000 3.030 102 I HA -0.017 4.152 4.170 -0.001 0.000 0.270 102 I C 1.941 177.947 176.117 -0.185 0.000 1.211 102 I CA 0.433 61.662 61.300 -0.118 0.000 1.479 102 I CB -0.063 37.900 38.000 -0.063 0.000 1.105 102 I HN -0.033 nan 8.210 nan 0.000 0.447 103 A N 2.272 124.915 122.820 -0.295 0.000 1.903 103 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 103 A C -0.024 177.351 177.584 -0.348 0.000 1.191 103 A CA 2.316 54.135 52.037 -0.363 0.000 0.638 103 A CB -2.362 16.306 19.000 -0.553 0.000 0.823 103 A HN 0.409 nan 8.150 nan 0.000 0.451 104 P HA -0.097 nan 4.420 nan 0.000 0.225 104 P C 0.052 177.313 177.300 -0.064 0.000 1.148 104 P CA 1.185 64.194 63.100 -0.151 0.000 0.779 104 P CB -0.133 31.525 31.700 -0.069 0.000 0.780 105 D N -0.332 120.013 120.400 -0.091 0.000 2.339 105 D HA 0.061 4.700 4.640 -0.001 0.000 0.217 105 D C 0.914 177.181 176.300 -0.055 0.000 1.050 105 D CA 0.407 54.372 54.000 -0.059 0.000 0.856 105 D CB 0.853 41.618 40.800 -0.059 0.000 0.922 105 D HN 0.185 nan 8.370 nan 0.000 0.518 106 V N -2.378 117.502 119.914 -0.056 0.000 3.040 106 V HA 0.398 4.518 4.120 -0.001 0.000 0.312 106 V C 0.376 176.456 176.094 -0.023 0.000 1.115 106 V CA -0.827 61.446 62.300 -0.045 0.000 0.998 106 V CB 2.637 34.429 31.823 -0.051 0.000 1.042 106 V HN -0.324 nan 8.190 nan 0.000 0.433 107 D N 0.700 121.091 120.400 -0.016 0.000 2.249 107 D HA 0.094 4.734 4.640 -0.001 0.000 0.205 107 D C 0.748 177.050 176.300 0.004 0.000 0.962 107 D CA 1.070 55.071 54.000 0.002 0.000 0.860 107 D CB 0.609 41.411 40.800 0.004 0.000 0.955 107 D HN 0.623 nan 8.370 nan 0.000 0.505 108 R N 0.383 120.878 120.500 -0.008 0.000 2.548 108 R HA 0.365 4.704 4.340 -0.001 0.000 0.280 108 R C -1.848 174.446 176.300 -0.009 0.000 1.061 108 R CA -0.427 55.673 56.100 -0.000 0.000 0.915 108 R CB 1.948 32.248 30.300 0.001 0.000 1.210 108 R HN -0.270 nan 8.270 nan 0.000 0.442 109 V N 6.072 125.986 119.914 0.001 0.000 2.407 109 V HA 0.423 4.542 4.120 -0.001 0.000 0.278 109 V C 0.208 176.317 176.094 0.024 0.000 1.037 109 V CA -0.506 61.792 62.300 -0.004 0.000 0.900 109 V CB 1.510 33.322 31.823 -0.019 0.000 0.983 109 V HN 0.612 nan 8.190 nan 0.000 0.459 110 I N 6.016 126.607 120.570 0.035 0.000 2.328 110 I HA 0.355 4.524 4.170 -0.001 0.000 0.287 110 I C -0.657 175.499 176.117 0.066 0.000 1.012 110 I CA -0.516 60.841 61.300 0.096 0.000 1.195 110 I CB 1.509 39.582 38.000 0.122 0.000 1.350 110 I HN 0.399 nan 8.210 nan 0.000 0.464 111 L N 8.728 129.982 121.223 0.051 0.000 2.287 111 L HA 0.466 4.805 4.340 -0.001 0.000 0.287 111 L C -0.546 176.314 176.870 -0.015 0.000 1.022 111 L CA -0.295 54.511 54.840 -0.055 0.000 0.814 111 L CB 1.527 43.504 42.059 -0.136 0.000 1.217 111 L HN 0.304 nan 8.230 nan 0.000 0.420 112 V N 4.768 124.614 119.914 -0.112 0.000 2.270 112 V HA 0.686 4.805 4.120 -0.001 0.000 0.263 112 V C 0.082 176.088 176.094 -0.146 0.000 1.066 112 V CA -0.068 62.123 62.300 -0.181 0.000 0.857 112 V CB 0.113 31.647 31.823 -0.482 0.000 1.099 112 V HN 0.848 nan 8.190 nan 0.000 0.476 113 S N 2.869 118.553 115.700 -0.026 0.000 2.580 113 S HA 0.555 5.024 4.470 -0.001 0.000 0.281 113 S C 0.552 175.242 174.600 0.150 0.000 1.129 113 S CA 0.178 58.419 58.200 0.069 0.000 0.862 113 S CB 1.729 65.023 63.200 0.157 0.000 1.090 113 S HN 0.727 nan 8.310 nan 0.000 0.451 114 G N 1.277 110.167 108.800 0.150 0.000 3.233 114 G HA2 0.166 4.125 3.960 -0.001 0.000 0.234 114 G HA3 0.166 4.125 3.960 -0.001 0.000 0.234 114 G C -0.039 174.937 174.900 0.127 0.000 1.137 114 G CA -0.108 45.079 45.100 0.146 0.000 0.763 114 G HN 0.653 nan 8.290 nan 0.000 0.549 115 D N 1.004 121.510 120.400 0.177 0.000 2.346 115 D HA 0.223 4.863 4.640 -0.001 0.000 0.260 115 D C 1.724 178.053 176.300 0.048 0.000 1.252 115 D CA 0.090 54.135 54.000 0.076 0.000 0.895 115 D CB 1.187 41.992 40.800 0.008 0.000 1.097 115 D HN 0.007 nan 8.370 nan 0.000 0.489 116 G N 3.628 112.426 108.800 -0.004 0.000 2.498 116 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 116 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 116 G C 1.175 176.051 174.900 -0.040 0.000 1.119 116 G CA 0.133 45.230 45.100 -0.005 0.000 0.766 116 G HN 0.492 nan 8.290 nan 0.000 0.552 117 D N 0.298 120.611 120.400 -0.145 0.000 2.263 117 D HA -0.068 4.572 4.640 -0.001 0.000 0.208 117 D C 1.643 177.847 176.300 -0.161 0.000 0.971 117 D CA 0.426 54.309 54.000 -0.195 0.000 0.867 117 D CB -0.210 40.412 40.800 -0.296 0.000 0.929 117 D HN 0.346 nan 8.370 nan 0.000 0.492 118 F N 0.937 120.890 119.950 0.006 0.000 2.699 118 F HA -0.016 4.511 4.527 0.000 0.000 0.298 118 F C 2.406 178.213 175.800 0.011 0.000 1.154 118 F CA 0.142 58.147 58.000 0.008 0.000 1.457 118 F CB -0.480 38.525 39.000 0.008 0.000 1.106 118 F HN -0.161 nan 8.300 nan 0.000 0.585 119 S N 0.350 116.137 115.700 0.145 0.000 2.387 119 S HA -0.201 4.269 4.470 -0.001 0.000 0.230 119 S C 2.052 176.702 174.600 0.083 0.000 1.035 119 S CA 1.147 59.402 58.200 0.092 0.000 1.014 119 S CB -0.434 62.792 63.200 0.043 0.000 0.836 119 S HN 0.233 nan 8.310 nan 0.000 0.466 120 L N 0.739 122.007 121.223 0.074 0.000 2.141 120 L HA -0.005 4.335 4.340 -0.001 0.000 0.209 120 L C 2.121 179.045 176.870 0.090 0.000 1.094 120 L CA 0.951 55.830 54.840 0.064 0.000 0.763 120 L CB -0.761 41.324 42.059 0.043 0.000 0.908 120 L HN 0.289 nan 8.230 nan 0.000 0.437 121 L N -1.387 119.917 121.223 0.136 0.000 2.072 121 L HA -0.093 4.247 4.340 -0.001 0.000 0.205 121 L C 2.360 179.293 176.870 0.104 0.000 1.079 121 L CA 1.509 56.432 54.840 0.138 0.000 0.752 121 L CB -0.518 41.664 42.059 0.205 0.000 0.906 121 L HN -0.003 nan 8.230 nan 0.000 0.436 122 V N 0.295 120.271 119.914 0.103 0.000 2.287 122 V HA -0.334 3.786 4.120 -0.001 0.000 0.248 122 V C 2.644 178.782 176.094 0.073 0.000 1.053 122 V CA 2.154 64.501 62.300 0.078 0.000 1.027 122 V CB -0.793 31.078 31.823 0.078 0.000 0.646 122 V HN 0.662 nan 8.190 nan 0.000 0.447 123 E N 0.129 120.369 120.200 0.067 0.000 2.085 123 E HA -0.318 4.032 4.350 -0.001 0.000 0.194 123 E C 2.358 178.994 176.600 0.060 0.000 0.994 123 E CA 1.681 58.113 56.400 0.054 0.000 0.801 123 E CB -0.074 29.652 29.700 0.043 0.000 0.743 123 E HN 0.366 nan 8.360 nan 0.000 0.453 124 R N 0.545 121.090 120.500 0.074 0.000 2.092 124 R HA -0.004 4.335 4.340 -0.001 0.000 0.231 124 R C 2.244 178.622 176.300 0.130 0.000 1.119 124 R CA 1.143 57.293 56.100 0.083 0.000 0.970 124 R CB -0.401 29.955 30.300 0.093 0.000 0.864 124 R HN 0.298 nan 8.270 nan 0.000 0.440 125 I N 0.294 120.956 120.570 0.152 0.000 2.226 125 I HA -0.335 3.835 4.170 -0.001 0.000 0.245 125 I C 2.180 178.405 176.117 0.179 0.000 1.100 125 I CA 1.558 62.987 61.300 0.216 0.000 1.374 125 I CB -0.249 37.824 38.000 0.121 0.000 1.057 125 I HN 0.295 nan 8.210 nan 0.000 0.413 126 Q N 0.089 119.952 119.800 0.104 0.000 2.079 126 Q HA -0.238 4.102 4.340 -0.001 0.000 0.200 126 Q C 2.267 178.294 176.000 0.046 0.000 0.974 126 Q CA 1.376 57.223 55.803 0.073 0.000 0.840 126 Q CB -0.110 28.659 28.738 0.053 0.000 0.898 126 Q HN 0.567 nan 8.270 nan 0.000 0.430 127 Q N 0.145 119.962 119.800 0.029 0.000 2.016 127 Q HA -0.092 4.248 4.340 -0.001 0.000 0.200 127 Q C 2.106 178.065 176.000 -0.067 0.000 0.978 127 Q CA 1.113 56.910 55.803 -0.011 0.000 0.833 127 Q CB 0.036 28.767 28.738 -0.011 0.000 0.895 127 Q HN 0.252 nan 8.270 nan 0.000 0.427 128 R N -0.925 119.503 120.500 -0.120 0.000 2.100 128 R HA -0.024 4.315 4.340 -0.001 0.000 0.220 128 R C 1.147 177.109 176.300 -0.563 0.000 1.091 128 R CA 0.998 56.869 56.100 -0.382 0.000 0.986 128 R CB 0.227 30.201 30.300 -0.544 0.000 0.888 128 R HN 0.298 nan 8.270 nan 0.000 0.444 129 Y N -0.672 119.636 120.300 0.013 0.000 2.445 129 Y HA 0.195 4.744 4.550 -0.000 0.000 0.247 129 Y C 0.351 176.258 175.900 0.011 0.000 1.129 129 Y CA -0.746 57.361 58.100 0.012 0.000 1.251 129 Y CB 0.172 38.639 38.460 0.012 0.000 1.176 129 Y HN -0.003 nan 8.280 nan 0.000 0.522 130 N N 1.313 120.074 118.700 0.101 0.000 2.708 130 N HA -0.199 4.540 4.740 -0.001 0.000 0.251 130 N C -0.951 174.609 175.510 0.083 0.000 1.017 130 N CA 0.496 53.589 53.050 0.071 0.000 0.742 130 N CB -0.551 37.959 38.487 0.039 0.000 0.943 130 N HN 0.050 nan 8.380 nan 0.000 0.539 131 K N 0.395 120.859 120.400 0.107 0.000 2.106 131 K HA 0.372 4.692 4.320 -0.001 0.000 0.246 131 K C 0.651 177.285 176.600 0.057 0.000 0.987 131 K CA -0.577 55.755 56.287 0.075 0.000 0.904 131 K CB 0.654 33.195 32.500 0.069 0.000 1.071 131 K HN 0.040 nan 8.250 nan 0.000 0.453 132 K N 0.785 121.209 120.400 0.041 0.000 2.154 132 K HA 0.375 4.694 4.320 -0.001 0.000 0.264 132 K C -0.298 176.325 176.600 0.038 0.000 1.008 132 K CA -0.652 55.657 56.287 0.037 0.000 0.937 132 K CB 1.001 33.519 32.500 0.029 0.000 1.002 132 K HN 0.222 nan 8.250 nan 0.000 0.469 133 V N 1.778 121.719 119.914 0.045 0.000 2.577 133 V HA 0.246 4.366 4.120 -0.001 0.000 0.303 133 V C -0.332 175.801 176.094 0.066 0.000 1.042 133 V CA -0.836 61.495 62.300 0.051 0.000 0.872 133 V CB 1.997 33.851 31.823 0.052 0.000 0.998 133 V HN 0.720 nan 8.190 nan 0.000 0.423 134 T N 4.158 118.761 114.554 0.081 0.000 2.824 134 T HA 0.613 4.963 4.350 -0.001 0.000 0.280 134 T C -0.331 174.461 174.700 0.153 0.000 0.995 134 T CA -0.370 61.792 62.100 0.103 0.000 1.009 134 T CB 1.747 70.686 68.868 0.117 0.000 0.955 134 T HN 0.355 nan 8.240 nan 0.000 0.452 135 V N 3.885 123.896 119.914 0.162 0.000 2.435 135 V HA 0.414 4.533 4.120 -0.001 0.000 0.290 135 V C -1.062 175.112 176.094 0.133 0.000 1.030 135 V CA -0.859 61.576 62.300 0.224 0.000 0.881 135 V CB 0.991 32.993 31.823 0.299 0.000 0.983 135 V HN 0.829 nan 8.190 nan 0.000 0.445 136 Y N 2.471 122.757 120.300 -0.023 0.000 2.331 136 Y HA 0.743 5.293 4.550 -0.001 0.000 0.338 136 Y C 0.713 176.581 175.900 -0.052 0.000 0.992 136 Y CA -0.273 57.731 58.100 -0.159 0.000 1.121 136 Y CB 2.240 40.588 38.460 -0.187 0.000 1.184 136 Y HN 0.769 nan 8.280 nan 0.000 0.469 137 G N 1.147 110.024 108.800 0.129 0.000 2.698 137 G HA2 0.432 4.391 3.960 -0.001 0.000 0.293 137 G HA3 0.432 4.391 3.960 -0.001 0.000 0.293 137 G C -1.898 173.176 174.900 0.290 0.000 1.437 137 G CA -0.825 44.434 45.100 0.265 0.000 0.852 137 G HN 0.380 nan 8.290 nan 0.000 0.499 138 V N 2.700 122.749 119.914 0.225 0.000 2.421 138 V HA 0.117 4.237 4.120 -0.001 0.000 0.271 138 V C -1.008 175.232 176.094 0.244 0.000 1.031 138 V CA -0.567 61.877 62.300 0.240 0.000 1.032 138 V CB 1.409 33.299 31.823 0.113 0.000 1.009 138 V HN 0.591 nan 8.190 nan 0.000 0.477 139 P HA -0.186 nan 4.420 nan 0.000 0.216 139 P C 1.544 178.908 177.300 0.107 0.000 1.153 139 P CA 1.240 64.502 63.100 0.271 0.000 0.858 139 P CB 0.018 31.895 31.700 0.295 0.000 0.789 140 R N -0.323 120.220 120.500 0.072 0.000 2.316 140 R HA 0.047 4.387 4.340 -0.001 0.000 0.202 140 R C 1.099 177.393 176.300 -0.011 0.000 1.029 140 R CA 1.043 57.150 56.100 0.013 0.000 1.018 140 R CB -0.803 29.491 30.300 -0.011 0.000 0.888 140 R HN 0.245 nan 8.270 nan 0.000 0.471 141 L N 0.416 121.640 121.223 0.002 0.000 3.135 141 L HA 0.273 4.613 4.340 -0.001 0.000 0.279 141 L C -0.379 176.502 176.870 0.018 0.000 1.200 141 L CA -0.320 54.518 54.840 -0.003 0.000 1.016 141 L CB 1.466 43.514 42.059 -0.019 0.000 1.391 141 L HN -0.009 nan 8.230 nan 0.000 0.588 142 T N -0.067 114.502 114.554 0.025 0.000 2.795 142 T HA 0.170 4.520 4.350 -0.001 0.000 0.282 142 T C 0.278 174.947 174.700 -0.050 0.000 0.980 142 T CA -0.049 62.059 62.100 0.014 0.000 1.012 142 T CB 1.936 70.831 68.868 0.044 0.000 0.936 142 T HN 0.044 nan 8.240 nan 0.000 0.457 143 S N 1.975 117.653 115.700 -0.037 0.000 2.546 143 S HA -0.029 4.440 4.470 -0.001 0.000 0.290 143 S C 1.439 175.977 174.600 -0.103 0.000 1.290 143 S CA -0.290 57.878 58.200 -0.054 0.000 1.069 143 S CB 0.717 63.899 63.200 -0.029 0.000 0.846 143 S HN 0.733 nan 8.310 nan 0.000 0.495 144 Q N 3.674 123.414 119.800 -0.099 0.000 2.170 144 Q HA -0.061 4.279 4.340 -0.001 0.000 0.203 144 Q C 1.861 177.801 176.000 -0.099 0.000 0.976 144 Q CA 2.379 58.109 55.803 -0.122 0.000 0.858 144 Q CB -0.664 28.021 28.738 -0.088 0.000 0.907 144 Q HN 0.891 nan 8.270 nan 0.000 0.433 145 T N 0.565 115.081 114.554 -0.063 0.000 2.777 145 T HA -0.129 4.221 4.350 -0.001 0.000 0.266 145 T C 1.530 176.211 174.700 -0.033 0.000 1.040 145 T CA 1.154 63.230 62.100 -0.040 0.000 1.141 145 T CB -0.308 68.545 68.868 -0.025 0.000 0.868 145 T HN 0.251 nan 8.240 nan 0.000 0.444 146 L N 1.046 122.250 121.223 -0.031 0.000 2.056 146 L HA 0.083 4.422 4.340 -0.001 0.000 0.207 146 L C 2.132 178.979 176.870 -0.038 0.000 1.078 146 L CA 1.451 56.291 54.840 -0.001 0.000 0.749 146 L CB -0.622 41.459 42.059 0.037 0.000 0.901 146 L HN 0.255 nan 8.230 nan 0.000 0.433 147 I N -0.287 120.188 120.570 -0.159 0.000 2.208 147 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 147 I C 1.876 177.928 176.117 -0.108 0.000 1.097 147 I CA 1.481 62.618 61.300 -0.272 0.000 1.363 147 I CB -0.507 37.150 38.000 -0.572 0.000 1.051 147 I HN 0.291 nan 8.210 nan 0.000 0.413 148 D N 0.051 120.402 120.400 -0.082 0.000 2.183 148 D HA -0.102 4.538 4.640 -0.001 0.000 0.203 148 D C 2.238 178.534 176.300 -0.006 0.000 0.969 148 D CA 0.960 54.938 54.000 -0.037 0.000 0.842 148 D CB -0.278 40.500 40.800 -0.037 0.000 0.957 148 D HN 0.359 nan 8.370 nan 0.000 0.484 149 C N 1.210 120.511 119.300 0.002 0.000 2.466 149 C HA 0.213 4.672 4.460 -0.001 0.000 0.278 149 C C 1.538 176.550 174.990 0.037 0.000 1.288 149 C CA -0.215 58.816 59.018 0.022 0.000 1.722 149 C CB -0.899 26.860 27.740 0.032 0.000 2.017 149 C HN 0.274 nan 8.230 nan 0.000 0.488 150 A N 1.262 124.112 122.820 0.049 0.000 2.483 150 A HA 0.088 4.408 4.320 -0.001 0.000 0.238 150 A C 1.062 178.684 177.584 0.062 0.000 1.070 150 A CA 0.229 52.309 52.037 0.071 0.000 0.770 150 A CB 0.174 19.242 19.000 0.115 0.000 1.008 150 A HN 0.559 nan 8.150 nan 0.000 0.497 151 D N 0.581 121.016 120.400 0.058 0.000 2.144 151 D HA -0.063 4.576 4.640 -0.001 0.000 0.200 151 D C 0.045 176.377 176.300 0.053 0.000 0.978 151 D CA 1.308 55.337 54.000 0.048 0.000 0.833 151 D CB 0.101 40.925 40.800 0.040 0.000 0.961 151 D HN 0.603 nan 8.370 nan 0.000 0.470 152 N N -0.660 118.079 118.700 0.065 0.000 2.277 152 N HA 0.258 4.997 4.740 -0.001 0.000 0.286 152 N C -1.607 173.968 175.510 0.109 0.000 1.140 152 N CA -0.516 52.571 53.050 0.062 0.000 0.799 152 N CB 2.656 41.150 38.487 0.013 0.000 1.596 152 N HN -0.091 nan 8.380 nan 0.000 0.473 153 F N 1.604 121.515 119.950 -0.065 0.000 2.529 153 F HA 0.553 5.080 4.527 0.000 0.000 0.320 153 F C -1.281 174.422 175.800 -0.162 0.000 1.118 153 F CA -0.563 57.381 58.000 -0.093 0.000 0.915 153 F CB 1.204 40.179 39.000 -0.042 0.000 1.161 153 F HN 0.099 nan 8.300 nan 0.000 0.445 154 V N 5.777 124.997 119.914 -1.157 0.000 2.487 154 V HA 0.689 4.809 4.120 -0.001 0.000 0.298 154 V C 0.009 175.380 176.094 -1.206 0.000 1.028 154 V CA -0.912 60.751 62.300 -1.063 0.000 0.860 154 V CB 1.272 32.331 31.823 -1.273 0.000 0.991 154 V HN 1.042 nan 8.190 nan 0.000 0.427 155 A N 5.864 128.276 122.820 -0.680 0.000 2.488 155 A HA 0.562 4.882 4.320 -0.001 0.000 0.249 155 A C -0.045 177.571 177.584 0.053 0.000 1.083 155 A CA -0.087 51.785 52.037 -0.275 0.000 0.768 155 A CB -0.120 18.898 19.000 0.030 0.000 1.017 155 A HN 0.800 nan 8.150 nan 0.000 0.496 156 I N 3.689 124.358 120.570 0.165 0.000 2.294 156 I HA 0.205 4.375 4.170 -0.001 0.000 0.295 156 I C -0.159 176.181 176.117 0.372 0.000 1.098 156 I CA -0.053 61.468 61.300 0.368 0.000 1.277 156 I CB 0.003 38.196 38.000 0.321 0.000 1.434 156 I HN 0.891 nan 8.210 nan 0.000 0.498 157 D N 2.643 123.203 120.400 0.266 0.000 2.989 157 D HA 0.077 4.717 4.640 -0.001 0.000 0.284 157 D C 0.522 176.716 176.300 -0.176 0.000 1.212 157 D CA -0.523 53.453 54.000 -0.039 0.000 1.055 157 D CB 0.153 40.985 40.800 0.053 0.000 1.351 157 D HN 0.258 nan 8.370 nan 0.000 0.611 158 D N -1.077 119.171 120.400 -0.253 0.000 2.221 158 D HA -0.139 4.501 4.640 -0.001 0.000 0.204 158 D C 0.792 176.988 176.300 -0.172 0.000 0.982 158 D CA 1.108 54.975 54.000 -0.221 0.000 0.857 158 D CB -0.039 40.659 40.800 -0.170 0.000 0.934 158 D HN 0.249 nan 8.370 nan 0.000 0.475 159 D N -0.970 119.309 120.400 -0.202 0.000 2.309 159 D HA -0.123 4.517 4.640 -0.001 0.000 0.212 159 D C 0.429 176.349 176.300 -0.634 0.000 0.968 159 D CA 0.691 54.449 54.000 -0.403 0.000 0.882 159 D CB -0.008 40.488 40.800 -0.507 0.000 0.918 159 D HN 0.379 nan 8.370 nan 0.000 0.503 160 F N -0.176 119.746 119.950 -0.046 0.000 2.791 160 F HA 0.307 4.833 4.527 -0.001 0.000 0.316 160 F C 0.267 175.953 175.800 -0.189 0.000 1.134 160 F CA -0.382 57.545 58.000 -0.121 0.000 1.222 160 F CB 0.381 39.364 39.000 -0.028 0.000 1.034 160 F HN -0.279 nan 8.300 nan 0.000 0.516 161 L N 0.713 121.926 121.223 -0.018 0.000 2.331 161 L HA 0.503 4.842 4.340 -0.001 0.000 0.275 161 L C 0.227 177.087 176.870 -0.017 0.000 1.022 161 L CA -0.903 53.931 54.840 -0.011 0.000 0.812 161 L CB 1.845 43.868 42.059 -0.061 0.000 1.257 161 L HN -0.030 nan 8.230 nan 0.000 0.435 162 L N 0.000 121.236 121.223 0.022 0.000 2.949 162 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 162 L CA 0.000 54.859 54.840 0.032 0.000 0.813 162 L CB 0.000 42.100 42.059 0.069 0.000 0.961 162 L HN 0.000 nan 8.230 nan 0.000 0.502