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 3hb7_1_B DATA FIRST_RESID -3 DATA SEQUENCE YFQGXAKHAI LVIDXLNDFV GEKAPLRCPG GETIIPDLQK IFEWVRGREG DATA SEQUENCE DDIHLVHIQE AHRKXXXXXX XXPLHAVKGT WGSDFIPELY PQEDEYIVQK DATA SEQUENCE RRHSGFAHTD LDLYLKEEGI DTVVLTGVWT NVCVRSTATD ALANAYKVIT DATA SEQUENCE LSDGTASKTE EXHEYGLNDL SIFTKVXTVD QYIQAWE 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.651 175.900 -0.416 0.000 1.272 -3 Y CA 0.000 57.983 58.100 -0.196 0.000 1.940 -3 Y CB 0.000 38.314 38.460 -0.244 0.000 1.050 -2 F N 0.736 120.670 119.950 -0.027 0.000 2.668 -2 F HA 0.383 4.911 4.527 0.001 0.000 0.301 -2 F C 1.212 176.785 175.800 -0.378 0.000 1.106 -2 F CA 0.450 58.150 58.000 -0.499 0.000 1.289 -2 F CB 0.210 38.778 39.000 -0.719 0.000 1.006 -2 F HN -0.011 nan 8.300 nan 0.000 0.535 -1 Q N 1.554 121.330 119.800 -0.039 0.000 2.452 -1 Q HA 0.550 4.891 4.340 0.001 0.000 0.230 -1 Q C 0.855 176.851 176.000 -0.006 0.000 1.180 -1 Q CA 0.021 55.816 55.803 -0.014 0.000 0.914 -1 Q CB -0.647 28.095 28.738 0.007 0.000 1.408 -1 Q HN 0.668 nan 8.270 nan 0.000 0.520 3 K N 1.326 121.917 120.400 0.318 0.000 2.378 3 K HA 0.673 4.994 4.320 0.001 0.000 0.252 3 K C -1.171 175.659 176.600 0.384 0.000 0.931 3 K CA -0.481 55.954 56.287 0.246 0.000 0.794 3 K CB 1.350 33.878 32.500 0.047 0.000 1.181 3 K HN 0.905 nan 8.250 nan 0.000 0.425 4 H N 0.552 119.678 119.070 0.092 0.000 2.622 4 H HA 0.631 5.187 4.556 0.001 0.000 0.363 4 H C -1.157 174.189 175.328 0.030 0.000 1.151 4 H CA -1.332 54.801 56.048 0.142 0.000 1.184 4 H CB 2.182 32.165 29.762 0.368 0.000 1.643 4 H HN 0.626 nan 8.280 nan 0.000 0.531 5 A N 3.382 126.281 122.820 0.133 0.000 2.343 5 A HA 0.492 4.813 4.320 0.001 0.000 0.316 5 A C -0.588 177.037 177.584 0.068 0.000 1.104 5 A CA -0.640 51.452 52.037 0.092 0.000 0.768 5 A CB 0.635 19.672 19.000 0.063 0.000 1.213 5 A HN 0.600 nan 8.150 nan 0.000 0.456 6 I N 3.075 123.669 120.570 0.041 0.000 2.315 6 I HA 0.258 4.428 4.170 0.001 0.000 0.291 6 I C -0.631 175.444 176.117 -0.069 0.000 1.006 6 I CA -0.194 61.102 61.300 -0.007 0.000 1.265 6 I CB 1.197 39.193 38.000 -0.007 0.000 1.387 6 I HN 0.484 nan 8.210 nan 0.000 0.475 7 L N 7.207 128.401 121.223 -0.048 0.000 2.275 7 L HA 0.488 4.828 4.340 0.001 0.000 0.288 7 L C -0.533 176.324 176.870 -0.022 0.000 1.046 7 L CA -0.889 53.913 54.840 -0.064 0.000 0.805 7 L CB 1.371 43.404 42.059 -0.044 0.000 1.193 7 L HN 0.287 nan 8.230 nan 0.000 0.426 8 V N 4.581 124.478 119.914 -0.029 0.000 2.334 8 V HA 0.362 4.483 4.120 0.001 0.000 0.281 8 V C 0.108 176.275 176.094 0.121 0.000 1.016 8 V CA -0.461 61.884 62.300 0.076 0.000 0.832 8 V CB 1.506 33.412 31.823 0.138 0.000 0.999 8 V HN 0.436 nan 8.190 nan 0.000 0.439 9 I N 3.839 124.484 120.570 0.124 0.000 2.307 9 I HA 0.489 4.660 4.170 0.001 0.000 0.289 9 I C 0.292 176.503 176.117 0.157 0.000 1.021 9 I CA 0.021 61.395 61.300 0.122 0.000 1.224 9 I CB 0.289 38.340 38.000 0.084 0.000 1.376 9 I HN 0.636 nan 8.210 nan 0.000 0.470 13 N N 0.311 118.851 118.700 -0.266 0.000 2.149 13 N HA -0.150 4.590 4.740 0.001 0.000 0.188 13 N C 0.779 176.192 175.510 -0.162 0.000 1.019 13 N CA 1.609 54.519 53.050 -0.234 0.000 0.857 13 N CB 0.009 38.169 38.487 -0.544 0.000 0.997 13 N HN 0.607 nan 8.380 nan 0.000 0.426 14 D N -0.350 119.840 120.400 -0.350 0.000 2.178 14 D HA -0.068 4.573 4.640 0.001 0.000 0.201 14 D C 1.249 177.370 176.300 -0.299 0.000 0.980 14 D CA 0.782 54.534 54.000 -0.413 0.000 0.842 14 D CB -0.060 40.303 40.800 -0.728 0.000 0.948 14 D HN 0.245 nan 8.370 nan 0.000 0.472 15 F N -0.569 119.422 119.950 0.069 0.000 2.622 15 F HA 0.188 4.716 4.527 0.001 0.000 0.288 15 F C 0.754 176.604 175.800 0.083 0.000 1.120 15 F CA -0.154 57.909 58.000 0.105 0.000 1.423 15 F CB 0.133 39.215 39.000 0.137 0.000 1.127 15 F HN -0.325 nan 8.300 nan 0.000 0.588 16 V N 0.335 120.372 119.914 0.206 0.000 2.357 16 V HA 0.835 4.956 4.120 0.001 0.000 0.284 16 V C 0.230 176.378 176.094 0.089 0.000 1.018 16 V CA -0.418 61.962 62.300 0.135 0.000 0.841 16 V CB 0.632 32.525 31.823 0.117 0.000 0.991 16 V HN 0.394 nan 8.190 nan 0.000 0.437 17 G N 3.242 112.085 108.800 0.072 0.000 2.326 17 G HA2 0.038 3.999 3.960 0.001 0.000 0.413 17 G HA3 0.038 3.999 3.960 0.001 0.000 0.413 17 G C 0.114 175.043 174.900 0.050 0.000 1.444 17 G CA 0.019 45.153 45.100 0.058 0.000 1.002 17 G HN 0.601 nan 8.290 nan 0.000 0.649 18 E N -0.310 119.913 120.200 0.038 0.000 2.110 18 E HA -0.098 4.253 4.350 0.001 0.000 0.193 18 E C 1.432 178.054 176.600 0.036 0.000 0.988 18 E CA 1.213 57.630 56.400 0.029 0.000 0.804 18 E CB -0.082 29.631 29.700 0.021 0.000 0.745 18 E HN 0.405 nan 8.360 nan 0.000 0.458 19 K N -0.076 120.352 120.400 0.046 0.000 2.399 19 K HA 0.244 4.565 4.320 0.001 0.000 0.204 19 K C -0.138 176.499 176.600 0.063 0.000 1.023 19 K CA -0.041 56.275 56.287 0.048 0.000 1.127 19 K CB 1.195 33.719 32.500 0.040 0.000 0.856 19 K HN 0.009 nan 8.250 nan 0.000 0.514 20 A N 3.095 125.960 122.820 0.075 0.000 2.511 20 A HA 0.114 4.434 4.320 0.001 0.000 0.242 20 A C -1.233 176.399 177.584 0.081 0.000 1.069 20 A CA -0.917 51.170 52.037 0.084 0.000 0.763 20 A CB 0.148 19.204 19.000 0.094 0.000 1.001 20 A HN -0.000 nan 8.150 nan 0.000 0.498 21 P HA -0.091 nan 4.420 nan 0.000 0.218 21 P C 0.386 177.744 177.300 0.097 0.000 1.149 21 P CA 1.222 64.363 63.100 0.069 0.000 0.817 21 P CB 0.108 31.840 31.700 0.053 0.000 0.785 22 L N -0.618 120.683 121.223 0.129 0.000 3.100 22 L HA 0.321 4.661 4.340 0.001 0.000 0.259 22 L C 0.961 178.030 176.870 0.332 0.000 1.316 22 L CA -0.712 54.275 54.840 0.245 0.000 0.992 22 L CB 0.022 42.279 42.059 0.331 0.000 1.390 22 L HN -0.166 nan 8.230 nan 0.000 0.550 23 R N 0.687 121.314 120.500 0.212 0.000 2.570 23 R HA 0.094 4.435 4.340 0.001 0.000 0.277 23 R C -0.370 176.032 176.300 0.169 0.000 1.039 23 R CA 0.029 56.240 56.100 0.185 0.000 1.065 23 R CB 0.749 31.110 30.300 0.100 0.000 0.964 23 R HN 0.403 nan 8.270 nan 0.000 0.428 24 C N 8.454 127.841 119.300 0.145 0.000 2.271 24 C HA 0.492 4.952 4.460 0.001 0.000 0.323 24 C C -1.545 173.390 174.990 -0.091 0.000 1.245 24 C CA -2.440 56.546 59.018 -0.054 0.000 1.548 24 C CB 0.983 28.664 27.740 -0.098 0.000 2.214 24 C HN 0.754 nan 8.230 nan 0.000 0.477 25 P HA 0.008 nan 4.420 nan 0.000 0.218 25 P C 1.653 178.883 177.300 -0.116 0.000 1.148 25 P CA 1.870 64.913 63.100 -0.096 0.000 0.822 25 P CB 0.058 31.694 31.700 -0.107 0.000 0.784 26 G N -0.207 108.483 108.800 -0.182 0.000 2.432 26 G HA2 -0.209 3.752 3.960 0.001 0.000 0.219 26 G HA3 -0.209 3.752 3.960 0.001 0.000 0.219 26 G C 1.779 176.596 174.900 -0.138 0.000 1.135 26 G CA 0.868 45.852 45.100 -0.195 0.000 0.767 26 G HN 0.348 nan 8.290 nan 0.000 0.550 27 G N 1.491 110.238 108.800 -0.089 0.000 2.422 27 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 27 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 27 G C 1.625 176.512 174.900 -0.021 0.000 1.146 27 G CA 1.248 46.331 45.100 -0.028 0.000 0.769 27 G HN 0.633 nan 8.290 nan 0.000 0.547 28 E N 0.964 121.152 120.200 -0.021 0.000 2.153 28 E HA -0.200 4.151 4.350 0.001 0.000 0.194 28 E C 2.359 178.938 176.600 -0.035 0.000 0.988 28 E CA 1.767 58.156 56.400 -0.017 0.000 0.811 28 E CB -1.063 28.633 29.700 -0.008 0.000 0.746 28 E HN 0.493 nan 8.360 nan 0.000 0.466 29 T N 0.899 115.419 114.554 -0.057 0.000 2.833 29 T HA -0.119 4.232 4.350 0.001 0.000 0.269 29 T C 2.139 176.802 174.700 -0.063 0.000 1.054 29 T CA 1.324 63.385 62.100 -0.065 0.000 1.135 29 T CB -0.762 68.054 68.868 -0.087 0.000 0.869 29 T HN 0.477 nan 8.240 nan 0.000 0.466 30 I N -2.077 118.454 120.570 -0.065 0.000 3.793 30 I HA 0.336 4.507 4.170 0.001 0.000 0.315 30 I C 1.953 178.042 176.117 -0.047 0.000 1.275 30 I CA -0.072 61.195 61.300 -0.054 0.000 1.214 30 I CB -0.559 37.408 38.000 -0.054 0.000 1.018 30 I HN 0.107 nan 8.210 nan 0.000 0.439 31 I N 2.203 122.744 120.570 -0.047 0.000 2.226 31 I HA -0.120 4.050 4.170 0.001 0.000 0.245 31 I C -0.213 175.861 176.117 -0.071 0.000 1.100 31 I CA 1.637 62.899 61.300 -0.063 0.000 1.374 31 I CB -1.358 36.614 38.000 -0.047 0.000 1.057 31 I HN 0.249 nan 8.210 nan 0.000 0.413 32 P HA -0.131 nan 4.420 nan 0.000 0.216 32 P C 0.994 178.278 177.300 -0.025 0.000 1.153 32 P CA 1.411 64.490 63.100 -0.034 0.000 0.848 32 P CB -0.075 31.612 31.700 -0.021 0.000 0.787 33 D N -0.388 119.999 120.400 -0.021 0.000 2.117 33 D HA -0.112 4.528 4.640 0.001 0.000 0.197 33 D C 2.050 178.357 176.300 0.012 0.000 0.987 33 D CA 1.073 55.072 54.000 -0.002 0.000 0.829 33 D CB -0.432 40.366 40.800 -0.002 0.000 0.961 33 D HN 0.189 nan 8.370 nan 0.000 0.460 34 L N 0.773 121.982 121.223 -0.023 0.000 2.083 34 L HA -0.191 4.150 4.340 0.001 0.000 0.209 34 L C 2.640 179.441 176.870 -0.115 0.000 1.083 34 L CA 1.052 55.869 54.840 -0.039 0.000 0.752 34 L CB -0.438 41.547 42.059 -0.123 0.000 0.899 34 L HN 0.011 nan 8.230 nan 0.000 0.433 35 Q N 0.091 119.794 119.800 -0.162 0.000 2.124 35 Q HA -0.269 4.071 4.340 0.001 0.000 0.202 35 Q C 2.215 178.257 176.000 0.069 0.000 0.977 35 Q CA 1.718 57.454 55.803 -0.113 0.000 0.850 35 Q CB -0.093 28.596 28.738 -0.081 0.000 0.901 35 Q HN 0.395 nan 8.270 nan 0.000 0.429 36 K N 0.931 121.375 120.400 0.073 0.000 2.057 36 K HA -0.172 4.149 4.320 0.001 0.000 0.207 36 K C 1.924 178.654 176.600 0.218 0.000 1.049 36 K CA 1.116 57.474 56.287 0.118 0.000 0.931 36 K CB -0.158 32.381 32.500 0.066 0.000 0.714 36 K HN 0.129 nan 8.250 nan 0.000 0.440 37 I N 0.367 121.083 120.570 0.243 0.000 2.286 37 I HA -0.227 3.944 4.170 0.001 0.000 0.248 37 I C 1.756 178.171 176.117 0.496 0.000 1.115 37 I CA 1.230 62.758 61.300 0.380 0.000 1.392 37 I CB -0.025 38.169 38.000 0.323 0.000 1.065 37 I HN 0.226 nan 8.210 nan 0.000 0.418 38 F N 0.463 120.508 119.950 0.160 0.000 2.134 38 F HA -0.253 4.275 4.527 0.001 0.000 0.299 38 F C 2.588 178.458 175.800 0.117 0.000 1.097 38 F CA 1.309 59.381 58.000 0.120 0.000 1.264 38 F CB -0.215 38.840 39.000 0.092 0.000 1.001 38 F HN 0.079 nan 8.300 nan 0.000 0.479 39 E N -0.438 119.961 120.200 0.331 0.000 2.077 39 E HA -0.284 4.067 4.350 0.001 0.000 0.193 39 E C 1.935 178.668 176.600 0.222 0.000 0.989 39 E CA 1.474 58.007 56.400 0.222 0.000 0.800 39 E CB -0.310 29.500 29.700 0.185 0.000 0.746 39 E HN 0.537 nan 8.360 nan 0.000 0.452 40 W N 0.631 121.982 121.300 0.085 0.000 2.355 40 W HA -0.198 4.463 4.660 0.001 0.000 0.309 40 W C 1.911 178.442 176.519 0.020 0.000 1.206 40 W CA 1.263 58.641 57.345 0.055 0.000 1.284 40 W CB -0.544 28.960 29.460 0.075 0.000 1.145 40 W HN -0.155 nan 8.180 nan 0.000 0.502 41 V N 1.499 121.358 119.914 -0.091 0.000 2.295 41 V HA -0.300 3.821 4.120 0.001 0.000 0.246 41 V C 2.466 178.378 176.094 -0.303 0.000 1.049 41 V CA 2.409 64.466 62.300 -0.404 0.000 1.024 41 V CB -0.915 30.803 31.823 -0.174 0.000 0.648 41 V HN 0.144 nan 8.190 nan 0.000 0.447 42 R N 0.127 120.543 120.500 -0.140 0.000 2.096 42 R HA -0.097 4.243 4.340 0.001 0.000 0.235 42 R C 2.428 178.659 176.300 -0.116 0.000 1.127 42 R CA 1.382 57.418 56.100 -0.107 0.000 0.968 42 R CB -0.768 29.515 30.300 -0.028 0.000 0.861 42 R HN 0.599 nan 8.270 nan 0.000 0.440 43 G N 0.806 109.537 108.800 -0.115 0.000 2.422 43 G HA2 -0.196 3.764 3.960 0.001 0.000 0.218 43 G HA3 -0.196 3.764 3.960 0.001 0.000 0.218 43 G C 0.601 175.395 174.900 -0.175 0.000 1.140 43 G CA -0.092 44.944 45.100 -0.107 0.000 0.775 43 G HN 0.169 nan 8.290 nan 0.000 0.545 44 R N 1.260 121.565 120.500 -0.326 0.000 2.623 44 R HA 0.111 4.451 4.340 0.001 0.000 0.271 44 R C 0.438 176.605 176.300 -0.222 0.000 1.043 44 R CA -0.158 55.730 56.100 -0.353 0.000 1.083 44 R CB 0.432 30.364 30.300 -0.612 0.000 0.974 44 R HN 0.377 nan 8.270 nan 0.000 0.436 45 E N 2.370 122.477 120.200 -0.156 0.000 2.383 45 E HA 0.214 4.564 4.350 0.001 0.000 0.264 45 E C 0.071 176.601 176.600 -0.117 0.000 1.050 45 E CA 0.525 56.862 56.400 -0.106 0.000 0.896 45 E CB 0.803 30.465 29.700 -0.062 0.000 0.982 45 E HN 0.779 nan 8.360 nan 0.000 0.424 46 G N 3.490 112.236 108.800 -0.090 0.000 2.728 46 G HA2 -0.233 3.728 3.960 0.001 0.000 0.294 46 G HA3 -0.233 3.728 3.960 0.001 0.000 0.294 46 G C -0.290 174.554 174.900 -0.094 0.000 1.342 46 G CA -0.029 45.024 45.100 -0.079 0.000 0.866 46 G HN 0.651 nan 8.290 nan 0.000 0.534 47 D N -0.602 119.761 120.400 -0.061 0.000 2.650 47 D HA 0.308 4.948 4.640 0.001 0.000 0.265 47 D C 1.313 177.599 176.300 -0.024 0.000 1.339 47 D CA 0.046 54.041 54.000 -0.010 0.000 0.816 47 D CB 0.210 41.044 40.800 0.057 0.000 1.091 47 D HN 0.306 nan 8.370 nan 0.000 0.483 48 D N -0.213 120.104 120.400 -0.138 0.000 2.219 48 D HA -0.006 4.635 4.640 0.001 0.000 0.205 48 D C 0.476 176.622 176.300 -0.257 0.000 0.970 48 D CA 0.921 54.803 54.000 -0.196 0.000 0.851 48 D CB 0.870 41.481 40.800 -0.315 0.000 0.943 48 D HN 0.378 nan 8.370 nan 0.000 0.488 49 I N -0.222 120.191 120.570 -0.262 0.000 2.533 49 I HA 0.226 4.397 4.170 0.001 0.000 0.290 49 I C -0.231 175.930 176.117 0.074 0.000 1.056 49 I CA -0.591 60.619 61.300 -0.150 0.000 1.057 49 I CB 2.376 40.172 38.000 -0.340 0.000 1.240 49 I HN -0.187 nan 8.210 nan 0.000 0.423 50 H N 5.515 124.553 119.070 -0.054 0.000 2.529 50 H HA 0.562 5.118 4.556 0.001 0.000 0.348 50 H C -0.959 174.304 175.328 -0.108 0.000 1.152 50 H CA -1.029 54.985 56.048 -0.056 0.000 1.202 50 H CB 2.624 32.413 29.762 0.045 0.000 1.562 50 H HN 0.272 nan 8.280 nan 0.000 0.515 51 L N 3.500 124.662 121.223 -0.102 0.000 2.272 51 L HA 0.323 4.664 4.340 0.001 0.000 0.289 51 L C -0.816 175.815 176.870 -0.397 0.000 1.032 51 L CA -0.777 53.864 54.840 -0.332 0.000 0.810 51 L CB 1.359 43.096 42.059 -0.538 0.000 1.205 51 L HN 0.303 nan 8.230 nan 0.000 0.422 52 V N 3.140 122.803 119.914 -0.419 0.000 2.444 52 V HA 0.363 4.483 4.120 0.001 0.000 0.294 52 V C -0.342 175.472 176.094 -0.467 0.000 1.022 52 V CA -0.778 61.297 62.300 -0.375 0.000 0.850 52 V CB 1.555 33.253 31.823 -0.209 0.000 0.992 52 V HN 0.576 nan 8.190 nan 0.000 0.426 53 H N 5.430 124.353 119.070 -0.245 0.000 2.488 53 H HA 0.561 5.118 4.556 0.001 0.000 0.322 53 H C -0.698 174.604 175.328 -0.043 0.000 1.078 53 H CA -0.300 55.589 56.048 -0.265 0.000 1.260 53 H CB 2.036 31.358 29.762 -0.733 0.000 1.425 53 H HN 0.468 nan 8.280 nan 0.000 0.471 54 I N 3.899 124.591 120.570 0.204 0.000 2.389 54 I HA 0.145 4.315 4.170 0.001 0.000 0.288 54 I C -0.188 176.075 176.117 0.243 0.000 0.999 54 I CA -0.626 60.774 61.300 0.167 0.000 1.129 54 I CB 1.602 39.626 38.000 0.040 0.000 1.288 54 I HN 0.501 nan 8.210 nan 0.000 0.444 55 Q N 5.029 124.892 119.800 0.105 0.000 2.340 55 Q HA 0.465 4.806 4.340 0.001 0.000 0.268 55 Q C -0.735 175.211 176.000 -0.091 0.000 1.031 55 Q CA -0.900 54.849 55.803 -0.090 0.000 0.804 55 Q CB 2.488 30.920 28.738 -0.510 0.000 1.286 55 Q HN 0.560 nan 8.270 nan 0.000 0.448 56 E N 2.060 122.238 120.200 -0.036 0.000 2.417 56 E HA 0.256 4.607 4.350 0.001 0.000 0.261 56 E C -1.041 175.475 176.600 -0.139 0.000 1.000 56 E CA 0.100 56.461 56.400 -0.065 0.000 0.919 56 E CB 0.513 30.282 29.700 0.115 0.000 0.955 56 E HN 0.692 nan 8.360 nan 0.000 0.455 57 A N 6.275 128.953 122.820 -0.236 0.000 3.266 57 A HA 0.200 4.521 4.320 0.001 0.000 0.310 57 A C -1.017 176.418 177.584 -0.248 0.000 1.066 57 A CA -0.664 51.249 52.037 -0.206 0.000 0.839 57 A CB 0.226 19.123 19.000 -0.172 0.000 1.192 57 A HN 0.737 nan 8.150 nan 0.000 0.496 58 H N 1.434 120.367 119.070 -0.229 0.000 2.771 58 H HA 0.189 4.746 4.556 0.001 0.000 0.364 58 H C 0.761 175.966 175.328 -0.205 0.000 1.133 58 H CA 0.563 56.439 56.048 -0.286 0.000 1.423 58 H CB 0.931 30.282 29.762 -0.685 0.000 1.425 58 H HN 0.772 nan 8.280 nan 0.000 0.606 59 R N 0.239 120.740 120.500 0.001 0.000 2.528 59 R HA 0.494 4.835 4.340 0.001 0.000 0.271 59 R C 0.224 176.541 176.300 0.029 0.000 1.056 59 R CA -0.869 55.231 56.100 -0.001 0.000 1.117 59 R CB 0.424 30.722 30.300 -0.003 0.000 1.085 59 R HN 0.517 nan 8.270 nan 0.000 0.530 70 L N 3.398 124.522 121.223 -0.165 0.000 2.319 70 L HA 0.477 4.817 4.340 0.001 0.000 0.280 70 L C 0.368 177.242 176.870 0.007 0.000 1.099 70 L CA 0.555 55.337 54.840 -0.097 0.000 0.828 70 L CB 0.304 42.365 42.059 0.003 0.000 1.150 70 L HN 0.312 nan 8.230 nan 0.000 0.442 71 H N 2.307 121.363 119.070 -0.023 0.000 2.990 71 H HA 0.766 5.323 4.556 0.001 0.000 0.336 71 H C -1.179 174.169 175.328 0.034 0.000 1.306 71 H CA -1.663 54.385 56.048 -0.001 0.000 1.118 71 H CB 0.811 30.425 29.762 -0.246 0.000 1.856 71 H HN 0.489 nan 8.280 nan 0.000 0.538 72 A N 1.626 124.552 122.820 0.177 0.000 2.316 72 A HA 0.541 4.862 4.320 0.001 0.000 0.311 72 A C -0.262 177.293 177.584 -0.048 0.000 1.339 72 A CA -0.552 51.490 52.037 0.008 0.000 0.960 72 A CB -0.460 18.488 19.000 -0.085 0.000 1.152 72 A HN 0.461 nan 8.150 nan 0.000 0.547 73 V N 3.695 123.572 119.914 -0.062 0.000 2.686 73 V HA 0.093 4.214 4.120 0.001 0.000 0.295 73 V C 0.994 177.044 176.094 -0.074 0.000 1.055 73 V CA -0.436 61.818 62.300 -0.076 0.000 1.050 73 V CB 1.272 33.085 31.823 -0.016 0.000 0.984 73 V HN 0.927 nan 8.190 nan 0.000 0.482 74 K N 2.818 123.171 120.400 -0.080 0.000 2.448 74 K HA 0.255 4.576 4.320 0.001 0.000 0.278 74 K C 1.163 177.730 176.600 -0.055 0.000 1.009 74 K CA 0.969 57.206 56.287 -0.083 0.000 0.995 74 K CB 0.148 32.600 32.500 -0.079 0.000 0.917 74 K HN 1.074 nan 8.250 nan 0.000 0.481 75 G N 2.318 111.081 108.800 -0.061 0.000 2.205 75 G HA2 -0.304 3.657 3.960 0.001 0.000 0.261 75 G HA3 -0.304 3.657 3.960 0.001 0.000 0.261 75 G C 0.241 175.137 174.900 -0.007 0.000 0.980 75 G CA 0.690 45.771 45.100 -0.031 0.000 0.632 75 G HN 0.862 nan 8.290 nan 0.000 0.533 76 T N -2.817 111.729 114.554 -0.014 0.000 2.849 76 T HA 0.411 4.761 4.350 0.001 0.000 0.284 76 T C 1.252 175.981 174.700 0.048 0.000 1.004 76 T CA 0.365 62.486 62.100 0.034 0.000 1.021 76 T CB 1.394 70.283 68.868 0.036 0.000 1.013 76 T HN 0.821 nan 8.240 nan 0.000 0.527 77 W N 1.727 123.000 121.300 -0.046 0.000 2.363 77 W HA -0.032 4.629 4.660 0.001 0.000 0.296 77 W C 1.807 178.286 176.519 -0.065 0.000 1.212 77 W CA 1.490 58.810 57.345 -0.042 0.000 1.260 77 W CB -1.112 28.329 29.460 -0.032 0.000 1.131 77 W HN 0.901 nan 8.180 nan 0.000 0.530 78 G N 0.427 109.184 108.800 -0.071 0.000 2.432 78 G HA2 -0.318 3.643 3.960 0.001 0.000 0.219 78 G HA3 -0.318 3.643 3.960 0.001 0.000 0.219 78 G C 1.645 176.331 174.900 -0.356 0.000 1.135 78 G CA 1.283 46.253 45.100 -0.217 0.000 0.767 78 G HN 0.360 nan 8.290 nan 0.000 0.550 79 S N -0.252 115.277 115.700 -0.285 0.000 2.423 79 S HA -0.025 4.446 4.470 0.001 0.000 0.231 79 S C 0.955 175.294 174.600 -0.436 0.000 1.014 79 S CA 0.238 58.253 58.200 -0.309 0.000 0.965 79 S CB -0.334 62.737 63.200 -0.215 0.000 0.785 79 S HN 0.373 nan 8.310 nan 0.000 0.495 80 D N 0.202 120.335 120.400 -0.445 0.000 2.382 80 D HA 0.181 4.822 4.640 0.001 0.000 0.240 80 D C -0.396 175.641 176.300 -0.439 0.000 1.146 80 D CA -0.135 53.595 54.000 -0.450 0.000 0.897 80 D CB 0.263 40.877 40.800 -0.310 0.000 1.197 80 D HN 0.099 nan 8.370 nan 0.000 0.432 81 F N 1.992 121.844 119.950 -0.164 0.000 2.518 81 F HA 0.121 4.648 4.527 0.001 0.000 0.359 81 F C 1.186 176.979 175.800 -0.013 0.000 1.118 81 F CA -0.649 57.273 58.000 -0.130 0.000 1.287 81 F CB -0.092 38.722 39.000 -0.311 0.000 1.132 81 F HN 0.189 nan 8.300 nan 0.000 0.587 82 I N 1.830 122.496 120.570 0.160 0.000 2.813 82 I HA 0.118 4.288 4.170 0.001 0.000 0.287 82 I C -2.016 174.219 176.117 0.196 0.000 1.196 82 I CA -1.579 59.780 61.300 0.098 0.000 1.421 82 I CB 0.395 38.434 38.000 0.063 0.000 1.365 82 I HN 0.346 nan 8.210 nan 0.000 0.591 83 P HA -0.112 nan 4.420 nan 0.000 0.218 83 P C 1.041 178.398 177.300 0.096 0.000 1.149 83 P CA 1.391 64.546 63.100 0.092 0.000 0.817 83 P CB 0.144 31.863 31.700 0.031 0.000 0.785 84 E N -0.694 119.540 120.200 0.056 0.000 2.153 84 E HA -0.083 4.268 4.350 0.001 0.000 0.194 84 E C 1.016 177.592 176.600 -0.040 0.000 0.988 84 E CA 0.936 57.338 56.400 0.004 0.000 0.811 84 E CB -0.554 29.131 29.700 -0.024 0.000 0.746 84 E HN 0.271 nan 8.360 nan 0.000 0.466 85 L N 0.093 121.310 121.223 -0.010 0.000 3.218 85 L HA 0.271 4.612 4.340 0.001 0.000 0.279 85 L C -0.467 176.488 176.870 0.142 0.000 1.287 85 L CA -0.632 54.164 54.840 -0.073 0.000 1.024 85 L CB 0.171 42.111 42.059 -0.200 0.000 1.409 85 L HN 0.073 nan 8.230 nan 0.000 0.580 86 Y N 2.170 122.479 120.300 0.015 0.000 2.411 86 Y HA 0.151 4.702 4.550 0.001 0.000 0.333 86 Y C -1.787 173.986 175.900 -0.211 0.000 1.186 86 Y CA -1.293 56.753 58.100 -0.090 0.000 1.381 86 Y CB 0.741 39.180 38.460 -0.036 0.000 1.273 86 Y HN 0.037 nan 8.280 nan 0.000 0.546 87 P HA 0.056 nan 4.420 nan 0.000 0.271 87 P C -1.112 176.054 177.300 -0.224 0.000 1.216 87 P CA 0.045 62.654 63.100 -0.819 0.000 0.776 87 P CB 0.584 31.635 31.700 -1.081 0.000 0.881 88 Q N 0.938 120.672 119.800 -0.109 0.000 2.185 88 Q HA 0.278 4.618 4.340 0.001 0.000 0.225 88 Q C 1.873 177.851 176.000 -0.037 0.000 0.983 88 Q CA -0.329 55.459 55.803 -0.025 0.000 0.950 88 Q CB 0.427 29.162 28.738 -0.004 0.000 1.176 88 Q HN 0.487 nan 8.270 nan 0.000 0.510 89 E N 0.789 120.980 120.200 -0.014 0.000 2.118 89 E HA -0.211 4.140 4.350 0.001 0.000 0.195 89 E C 0.890 177.480 176.600 -0.017 0.000 0.992 89 E CA 2.056 58.449 56.400 -0.010 0.000 0.804 89 E CB -0.361 29.339 29.700 -0.001 0.000 0.741 89 E HN 0.676 nan 8.360 nan 0.000 0.458 90 D N -0.480 119.903 120.400 -0.027 0.000 2.328 90 D HA 0.139 4.779 4.640 0.001 0.000 0.221 90 D C -0.254 176.027 176.300 -0.031 0.000 1.072 90 D CA -0.053 53.930 54.000 -0.028 0.000 0.850 90 D CB 0.308 41.076 40.800 -0.053 0.000 0.922 90 D HN 0.516 nan 8.370 nan 0.000 0.516 91 E N 0.186 120.369 120.200 -0.029 0.000 2.174 91 E HA 0.133 4.483 4.350 0.001 0.000 0.282 91 E C -0.783 175.826 176.600 0.016 0.000 0.992 91 E CA -0.724 55.664 56.400 -0.019 0.000 0.803 91 E CB 1.024 30.742 29.700 0.031 0.000 1.090 91 E HN 0.130 nan 8.360 nan 0.000 0.396 92 Y N 3.073 123.257 120.300 -0.193 0.000 2.597 92 Y HA 0.092 4.642 4.550 0.001 0.000 0.336 92 Y C -0.143 175.635 175.900 -0.202 0.000 1.216 92 Y CA 0.362 58.292 58.100 -0.283 0.000 1.463 92 Y CB 0.377 38.418 38.460 -0.698 0.000 1.303 92 Y HN 0.401 nan 8.280 nan 0.000 0.576 93 I N 5.538 125.745 120.570 -0.605 0.000 2.465 93 I HA 0.366 4.537 4.170 0.001 0.000 0.291 93 I C -1.230 174.602 176.117 -0.474 0.000 1.014 93 I CA -1.021 60.064 61.300 -0.359 0.000 1.093 93 I CB 1.774 39.646 38.000 -0.214 0.000 1.267 93 I HN 0.170 nan 8.210 nan 0.000 0.431 94 V N 5.872 125.658 119.914 -0.212 0.000 2.540 94 V HA 0.351 4.472 4.120 0.001 0.000 0.302 94 V C -0.482 175.562 176.094 -0.084 0.000 1.035 94 V CA -0.673 61.523 62.300 -0.172 0.000 0.873 94 V CB 1.936 33.684 31.823 -0.126 0.000 0.992 94 V HN 0.691 nan 8.190 nan 0.000 0.428 95 Q N 4.258 124.000 119.800 -0.097 0.000 2.293 95 Q HA 0.662 5.003 4.340 0.001 0.000 0.261 95 Q C -0.787 175.160 176.000 -0.087 0.000 0.960 95 Q CA -0.835 54.911 55.803 -0.094 0.000 0.882 95 Q CB 2.341 31.015 28.738 -0.107 0.000 1.275 95 Q HN 0.812 nan 8.270 nan 0.000 0.445 96 K N 0.550 120.887 120.400 -0.104 0.000 2.385 96 K HA 0.591 4.911 4.320 0.001 0.000 0.248 96 K C -0.169 176.303 176.600 -0.215 0.000 0.955 96 K CA -1.035 55.190 56.287 -0.103 0.000 0.816 96 K CB 2.030 34.495 32.500 -0.058 0.000 1.250 96 K HN 0.409 nan 8.250 nan 0.000 0.434 97 R N 0.120 120.495 120.500 -0.209 0.000 2.476 97 R HA 0.256 4.597 4.340 0.001 0.000 0.276 97 R C 0.065 176.218 176.300 -0.245 0.000 0.941 97 R CA -0.472 55.395 56.100 -0.387 0.000 1.088 97 R CB 0.557 30.727 30.300 -0.217 0.000 1.216 97 R HN 0.369 nan 8.270 nan 0.000 0.533 98 R N -0.979 119.467 120.500 -0.090 0.000 2.922 98 R HA 0.305 4.646 4.340 0.001 0.000 0.256 98 R C 0.727 177.038 176.300 0.018 0.000 1.138 98 R CA -0.769 55.311 56.100 -0.034 0.000 0.995 98 R CB 0.197 30.514 30.300 0.029 0.000 1.226 98 R HN 0.049 nan 8.270 nan 0.000 0.481 99 H N -0.426 118.669 119.070 0.042 0.000 2.321 99 H HA -0.033 4.523 4.556 0.001 0.000 0.300 99 H C 0.651 175.994 175.328 0.025 0.000 1.087 99 H CA 1.432 57.489 56.048 0.015 0.000 1.319 99 H CB 0.186 29.954 29.762 0.011 0.000 1.379 99 H HN 0.284 nan 8.280 nan 0.000 0.501 100 S N 0.041 115.854 115.700 0.189 0.000 2.565 100 S HA 0.141 4.612 4.470 0.001 0.000 0.276 100 S C 1.665 176.332 174.600 0.112 0.000 1.326 100 S CA -0.234 58.065 58.200 0.165 0.000 1.045 100 S CB 1.316 64.633 63.200 0.196 0.000 0.918 100 S HN 0.454 nan 8.310 nan 0.000 0.505 101 G N 3.146 111.993 108.800 0.078 0.000 2.448 101 G HA2 -0.124 3.836 3.960 0.001 0.000 0.219 101 G HA3 -0.124 3.836 3.960 0.001 0.000 0.219 101 G C 0.897 175.701 174.900 -0.160 0.000 1.127 101 G CA 0.572 45.632 45.100 -0.067 0.000 0.766 101 G HN 0.740 nan 8.290 nan 0.000 0.552 102 F N 1.688 121.650 119.950 0.021 0.000 2.259 102 F HA 0.284 4.811 4.527 0.001 0.000 0.298 102 F C 2.119 177.905 175.800 -0.023 0.000 1.088 102 F CA 0.223 58.230 58.000 0.012 0.000 1.358 102 F CB -0.109 38.902 39.000 0.018 0.000 1.040 102 F HN 0.121 nan 8.300 nan 0.000 0.505 103 A N -0.605 122.282 122.820 0.111 0.000 2.396 103 A HA 0.314 4.635 4.320 0.001 0.000 0.279 103 A C -0.158 177.402 177.584 -0.040 0.000 1.165 103 A CA -0.221 51.774 52.037 -0.071 0.000 0.824 103 A CB -1.054 17.902 19.000 -0.074 0.000 1.100 103 A HN 0.690 nan 8.150 nan 0.000 0.516 104 H N 0.326 119.432 119.070 0.060 0.000 2.899 104 H HA -0.187 4.369 4.556 0.001 0.000 0.282 104 H C 0.637 175.981 175.328 0.028 0.000 1.198 104 H CA 1.390 57.460 56.048 0.036 0.000 1.140 104 H CB -2.271 27.500 29.762 0.014 0.000 1.317 104 H HN 1.019 nan 8.280 nan 0.000 0.375 105 T N -3.115 111.501 114.554 0.104 0.000 2.841 105 T HA 0.370 4.721 4.350 0.001 0.000 0.276 105 T C 0.829 175.577 174.700 0.080 0.000 1.003 105 T CA -0.330 61.810 62.100 0.067 0.000 0.995 105 T CB 2.179 71.055 68.868 0.013 0.000 1.260 105 T HN 0.196 nan 8.240 nan 0.000 0.581 106 D N -0.017 120.433 120.400 0.083 0.000 2.463 106 D HA 0.069 4.709 4.640 0.001 0.000 0.224 106 D C 1.473 177.855 176.300 0.138 0.000 1.174 106 D CA -0.401 53.673 54.000 0.124 0.000 0.829 106 D CB -0.005 40.888 40.800 0.155 0.000 0.993 106 D HN 0.292 nan 8.370 nan 0.000 0.497 107 L N 1.188 122.437 121.223 0.044 0.000 2.017 107 L HA -0.095 4.245 4.340 0.001 0.000 0.208 107 L C 1.699 178.606 176.870 0.062 0.000 1.073 107 L CA 1.912 56.720 54.840 -0.054 0.000 0.745 107 L CB -0.793 40.990 42.059 -0.459 0.000 0.894 107 L HN -0.046 nan 8.230 nan 0.000 0.432 108 D N -0.964 119.558 120.400 0.202 0.000 2.117 108 D HA -0.229 4.412 4.640 0.001 0.000 0.197 108 D C 2.178 178.629 176.300 0.250 0.000 0.987 108 D CA 1.445 55.673 54.000 0.380 0.000 0.829 108 D CB -0.165 40.892 40.800 0.428 0.000 0.961 108 D HN 0.305 nan 8.370 nan 0.000 0.460 109 L N -0.322 121.007 121.223 0.177 0.000 2.046 109 L HA -0.132 4.209 4.340 0.001 0.000 0.208 109 L C 2.224 179.141 176.870 0.078 0.000 1.077 109 L CA 1.638 56.548 54.840 0.117 0.000 0.747 109 L CB -1.063 41.056 42.059 0.101 0.000 0.896 109 L HN 0.183 nan 8.230 nan 0.000 0.432 110 Y N -0.966 119.313 120.300 -0.035 0.000 2.181 110 Y HA -0.250 4.300 4.550 0.001 0.000 0.288 110 Y C 2.150 177.999 175.900 -0.084 0.000 1.146 110 Y CA 1.743 59.751 58.100 -0.153 0.000 1.164 110 Y CB -0.206 38.075 38.460 -0.298 0.000 0.982 110 Y HN 0.170 nan 8.280 nan 0.000 0.515 111 L N 0.912 122.147 121.223 0.020 0.000 2.046 111 L HA -0.186 4.155 4.340 0.001 0.000 0.208 111 L C 2.308 179.179 176.870 0.003 0.000 1.077 111 L CA 1.716 56.537 54.840 -0.030 0.000 0.747 111 L CB -1.206 40.845 42.059 -0.013 0.000 0.896 111 L HN 0.212 nan 8.230 nan 0.000 0.432 112 K N -0.516 119.934 120.400 0.084 0.000 2.026 112 K HA -0.183 4.138 4.320 0.001 0.000 0.208 112 K C 1.993 178.569 176.600 -0.040 0.000 1.048 112 K CA 1.490 57.813 56.287 0.059 0.000 0.929 112 K CB -0.088 32.453 32.500 0.069 0.000 0.713 112 K HN 0.358 nan 8.250 nan 0.000 0.439 113 E N 0.415 120.551 120.200 -0.105 0.000 2.110 113 E HA -0.162 4.189 4.350 0.001 0.000 0.193 113 E C 1.345 177.840 176.600 -0.174 0.000 0.988 113 E CA 0.896 57.213 56.400 -0.137 0.000 0.804 113 E CB 0.162 29.753 29.700 -0.182 0.000 0.745 113 E HN 0.249 nan 8.360 nan 0.000 0.458 114 E N -0.447 119.588 120.200 -0.275 0.000 2.479 114 E HA 0.051 4.402 4.350 0.001 0.000 0.193 114 E C 0.738 177.237 176.600 -0.168 0.000 1.049 114 E CA 0.443 56.690 56.400 -0.254 0.000 0.870 114 E CB 0.731 30.186 29.700 -0.408 0.000 0.944 114 E HN 0.317 nan 8.360 nan 0.000 0.492 115 G N 2.332 111.069 108.800 -0.106 0.000 2.323 115 G HA2 -0.296 3.665 3.960 0.001 0.000 0.292 115 G HA3 -0.296 3.665 3.960 0.001 0.000 0.292 115 G C 0.105 174.986 174.900 -0.032 0.000 1.040 115 G CA 0.187 45.257 45.100 -0.050 0.000 0.942 115 G HN 0.252 nan 8.290 nan 0.000 0.506 116 I N 0.217 120.778 120.570 -0.015 0.000 2.353 116 I HA 0.335 4.506 4.170 0.001 0.000 0.293 116 I C 1.061 177.274 176.117 0.160 0.000 0.992 116 I CA -0.215 61.097 61.300 0.021 0.000 1.268 116 I CB 1.375 39.343 38.000 -0.054 0.000 1.387 116 I HN 0.355 nan 8.210 nan 0.000 0.478 117 D N 1.646 122.127 120.400 0.134 0.000 2.392 117 D HA 0.064 4.704 4.640 0.001 0.000 0.206 117 D C -0.005 176.378 176.300 0.137 0.000 1.046 117 D CA 0.088 54.175 54.000 0.145 0.000 0.865 117 D CB 0.446 41.271 40.800 0.042 0.000 0.969 117 D HN 0.327 nan 8.370 nan 0.000 0.509 118 T N 0.511 115.084 114.554 0.032 0.000 2.886 118 T HA 0.534 4.885 4.350 0.001 0.000 0.292 118 T C -0.756 173.882 174.700 -0.103 0.000 1.012 118 T CA -0.867 61.172 62.100 -0.101 0.000 0.982 118 T CB 2.369 70.965 68.868 -0.454 0.000 1.018 118 T HN 0.091 nan 8.240 nan 0.000 0.451 119 V N 0.860 120.754 119.914 -0.034 0.000 2.555 119 V HA 0.942 5.062 4.120 0.001 0.000 0.302 119 V C -0.232 175.863 176.094 0.002 0.000 1.038 119 V CA -0.919 61.369 62.300 -0.020 0.000 0.887 119 V CB 1.470 33.295 31.823 0.002 0.000 0.991 119 V HN 0.743 nan 8.190 nan 0.000 0.434 120 V N 6.289 126.203 119.914 0.000 0.000 2.487 120 V HA 0.600 4.721 4.120 0.001 0.000 0.298 120 V C -0.869 175.212 176.094 -0.021 0.000 1.028 120 V CA -0.589 61.697 62.300 -0.023 0.000 0.860 120 V CB 1.527 33.294 31.823 -0.092 0.000 0.991 120 V HN 0.916 nan 8.190 nan 0.000 0.427 121 L N 6.550 127.768 121.223 -0.008 0.000 2.307 121 L HA 0.746 5.086 4.340 0.001 0.000 0.282 121 L C 0.357 177.238 176.870 0.019 0.000 1.051 121 L CA 0.133 54.984 54.840 0.019 0.000 0.804 121 L CB 1.631 43.716 42.059 0.043 0.000 1.197 121 L HN 1.055 nan 8.230 nan 0.000 0.431 122 T N -0.864 113.715 114.554 0.041 0.000 2.864 122 T HA 0.867 5.217 4.350 0.001 0.000 0.299 122 T C -0.098 174.650 174.700 0.080 0.000 1.166 122 T CA -0.009 62.128 62.100 0.061 0.000 1.007 122 T CB 2.589 71.503 68.868 0.076 0.000 1.219 122 T HN 1.078 nan 8.240 nan 0.000 0.506 123 G N -0.251 108.599 108.800 0.084 0.000 2.428 123 G HA2 0.381 4.342 3.960 0.001 0.000 0.202 123 G HA3 0.381 4.342 3.960 0.001 0.000 0.202 123 G C -0.670 174.289 174.900 0.098 0.000 1.247 123 G CA 0.185 45.344 45.100 0.097 0.000 1.020 123 G HN 2.183 nan 8.290 nan 0.000 0.529 124 V N -4.126 115.862 119.914 0.123 0.000 3.130 124 V HA 0.904 5.024 4.120 0.001 0.000 0.310 124 V C -0.532 175.693 176.094 0.219 0.000 1.158 124 V CA -1.413 60.998 62.300 0.184 0.000 1.029 124 V CB 1.790 33.725 31.823 0.188 0.000 1.057 124 V HN 1.245 nan 8.190 nan 0.000 0.436 125 W N 0.906 122.145 121.300 -0.103 0.000 2.251 125 W HA 0.589 5.250 4.660 0.001 0.000 0.329 125 W C 1.663 178.165 176.519 -0.027 0.000 1.234 125 W CA -0.212 57.092 57.345 -0.068 0.000 1.228 125 W CB -0.105 29.302 29.460 -0.088 0.000 1.135 125 W HN 0.788 nan 8.180 nan 0.000 0.576 126 T N 1.474 116.172 114.554 0.241 0.000 2.684 126 T HA -0.259 4.091 4.350 0.001 0.000 0.267 126 T C 1.266 176.038 174.700 0.120 0.000 1.036 126 T CA 2.134 64.332 62.100 0.164 0.000 1.148 126 T CB -0.190 68.794 68.868 0.193 0.000 0.863 126 T HN 0.607 nan 8.240 nan 0.000 0.436 127 N N 0.557 119.340 118.700 0.139 0.000 2.398 127 N HA 0.126 4.867 4.740 0.001 0.000 0.188 127 N C 1.056 176.633 175.510 0.111 0.000 1.122 127 N CA 0.002 53.128 53.050 0.127 0.000 0.866 127 N CB 0.210 38.774 38.487 0.128 0.000 0.970 127 N HN 0.209 nan 8.380 nan 0.000 0.462 128 V N -0.479 119.479 119.914 0.074 0.000 4.255 128 V HA 0.003 4.124 4.120 0.001 0.000 0.186 128 V C 2.041 178.046 176.094 -0.148 0.000 1.068 128 V CA -0.091 62.132 62.300 -0.128 0.000 1.418 128 V CB -0.576 31.038 31.823 -0.349 0.000 1.876 128 V HN 0.333 nan 8.190 nan 0.000 0.469 129 C N 0.601 119.797 119.300 -0.172 0.000 2.425 129 C HA -0.060 4.400 4.460 0.001 0.000 0.277 129 C C 2.785 177.793 174.990 0.031 0.000 1.280 129 C CA 0.866 59.842 59.018 -0.069 0.000 1.744 129 C CB -0.701 26.992 27.740 -0.079 0.000 1.989 129 C HN 0.499 nan 8.230 nan 0.000 0.491 130 V N 1.735 121.682 119.914 0.055 0.000 2.307 130 V HA -0.206 3.914 4.120 0.001 0.000 0.245 130 V C 2.644 178.801 176.094 0.106 0.000 1.045 130 V CA 2.331 64.683 62.300 0.087 0.000 1.024 130 V CB -0.750 31.130 31.823 0.095 0.000 0.651 130 V HN 0.537 nan 8.190 nan 0.000 0.449 131 R N 0.920 121.483 120.500 0.104 0.000 2.081 131 R HA -0.120 4.221 4.340 0.001 0.000 0.235 131 R C 2.230 178.636 176.300 0.178 0.000 1.131 131 R CA 2.252 58.443 56.100 0.150 0.000 0.960 131 R CB -0.963 29.422 30.300 0.142 0.000 0.856 131 R HN 0.397 nan 8.270 nan 0.000 0.436 132 S N -0.244 115.531 115.700 0.124 0.000 2.368 132 S HA -0.104 4.367 4.470 0.001 0.000 0.225 132 S C 1.736 176.435 174.600 0.165 0.000 1.030 132 S CA 1.678 59.955 58.200 0.128 0.000 0.999 132 S CB -0.336 62.937 63.200 0.123 0.000 0.844 132 S HN 0.580 nan 8.310 nan 0.000 0.459 133 T N 2.339 117.006 114.554 0.189 0.000 2.746 133 T HA -0.023 4.327 4.350 0.001 0.000 0.267 133 T C 2.132 177.004 174.700 0.286 0.000 1.039 133 T CA 1.175 63.441 62.100 0.277 0.000 1.142 133 T CB -0.471 68.521 68.868 0.206 0.000 0.866 133 T HN 0.453 nan 8.240 nan 0.000 0.444 134 A N 1.534 124.494 122.820 0.233 0.000 1.902 134 A HA -0.119 4.201 4.320 0.001 0.000 0.217 134 A C 2.569 180.312 177.584 0.264 0.000 1.181 134 A CA 2.020 54.214 52.037 0.263 0.000 0.623 134 A CB -1.275 17.892 19.000 0.278 0.000 0.818 134 A HN 0.472 nan 8.150 nan 0.000 0.443 135 T N 0.388 115.062 114.554 0.200 0.000 2.746 135 T HA -0.125 4.225 4.350 0.001 0.000 0.267 135 T C 1.434 176.071 174.700 -0.105 0.000 1.039 135 T CA 1.648 63.724 62.100 -0.040 0.000 1.142 135 T CB -0.446 68.381 68.868 -0.068 0.000 0.866 135 T HN 0.486 nan 8.240 nan 0.000 0.444 136 D N 1.326 121.672 120.400 -0.091 0.000 2.144 136 D HA 0.056 4.696 4.640 0.001 0.000 0.200 136 D C 2.302 178.249 176.300 -0.588 0.000 0.978 136 D CA 1.032 54.855 54.000 -0.295 0.000 0.833 136 D CB -0.504 40.161 40.800 -0.224 0.000 0.961 136 D HN 0.403 nan 8.370 nan 0.000 0.470 137 A N 0.801 123.377 122.820 -0.407 0.000 1.902 137 A HA -0.112 4.209 4.320 0.001 0.000 0.217 137 A C 2.189 179.782 177.584 0.015 0.000 1.181 137 A CA 0.748 52.665 52.037 -0.200 0.000 0.623 137 A CB -0.748 18.344 19.000 0.153 0.000 0.818 137 A HN 0.241 nan 8.150 nan 0.000 0.443 138 L N -0.703 120.523 121.223 0.005 0.000 2.046 138 L HA -0.181 4.159 4.340 0.001 0.000 0.208 138 L C 2.868 179.687 176.870 -0.085 0.000 1.077 138 L CA 1.573 56.413 54.840 -0.001 0.000 0.747 138 L CB -0.603 41.456 42.059 0.001 0.000 0.896 138 L HN 0.455 nan 8.230 nan 0.000 0.432 139 A N -0.506 122.229 122.820 -0.143 0.000 2.070 139 A HA -0.169 4.152 4.320 0.001 0.000 0.220 139 A C 1.485 178.977 177.584 -0.154 0.000 1.159 139 A CA 1.388 53.334 52.037 -0.151 0.000 0.656 139 A CB -0.370 18.531 19.000 -0.165 0.000 0.800 139 A HN 0.508 nan 8.150 nan 0.000 0.453 140 N N -0.732 117.865 118.700 -0.173 0.000 2.251 140 N HA 0.335 5.075 4.740 0.001 0.000 0.217 140 N C 0.485 175.806 175.510 -0.316 0.000 1.124 140 N CA 0.764 53.706 53.050 -0.181 0.000 0.843 140 N CB 0.383 38.803 38.487 -0.111 0.000 1.024 140 N HN 0.558 nan 8.380 nan 0.000 0.501 141 A N -0.086 122.596 122.820 -0.230 0.000 2.822 141 A HA -0.268 4.052 4.320 0.001 0.000 0.287 141 A C -0.675 176.710 177.584 -0.332 0.000 1.479 141 A CA 0.667 52.557 52.037 -0.245 0.000 0.779 141 A CB -2.652 16.201 19.000 -0.244 0.000 1.022 141 A HN 0.363 nan 8.150 nan 0.000 0.532 142 Y N -0.663 119.608 120.300 -0.048 0.000 2.352 142 Y HA 0.544 5.094 4.550 0.001 0.000 0.326 142 Y C 0.919 176.808 175.900 -0.018 0.000 1.166 142 Y CA -0.556 57.530 58.100 -0.024 0.000 1.182 142 Y CB 0.880 39.354 38.460 0.023 0.000 1.216 142 Y HN 0.313 nan 8.280 nan 0.000 0.474 143 K N 1.273 121.738 120.400 0.108 0.000 2.295 143 K HA 0.437 4.758 4.320 0.001 0.000 0.270 143 K C -1.171 175.523 176.600 0.158 0.000 1.011 143 K CA -0.197 56.136 56.287 0.077 0.000 0.953 143 K CB 0.571 33.001 32.500 -0.117 0.000 0.956 143 K HN 0.359 nan 8.250 nan 0.000 0.477 144 V N 4.513 124.555 119.914 0.213 0.000 2.531 144 V HA 0.429 4.549 4.120 0.001 0.000 0.301 144 V C -0.339 175.842 176.094 0.145 0.000 1.034 144 V CA -0.817 61.586 62.300 0.171 0.000 0.865 144 V CB 1.335 33.267 31.823 0.182 0.000 0.995 144 V HN 0.595 nan 8.190 nan 0.000 0.424 145 I N 2.988 123.606 120.570 0.079 0.000 2.441 145 I HA 0.528 4.698 4.170 0.001 0.000 0.295 145 I C 0.137 176.255 176.117 0.003 0.000 0.994 145 I CA -0.146 61.169 61.300 0.024 0.000 1.144 145 I CB 2.330 40.363 38.000 0.054 0.000 1.314 145 I HN 0.542 nan 8.210 nan 0.000 0.445 146 T N 6.675 121.217 114.554 -0.020 0.000 2.823 146 T HA 0.544 4.894 4.350 0.001 0.000 0.279 146 T C -0.310 174.380 174.700 -0.017 0.000 0.998 146 T CA -0.498 61.587 62.100 -0.025 0.000 0.994 146 T CB 1.036 69.870 68.868 -0.056 0.000 0.960 146 T HN 0.263 nan 8.240 nan 0.000 0.448 147 L N 3.191 124.408 121.223 -0.009 0.000 2.262 147 L HA 0.280 4.620 4.340 0.001 0.000 0.288 147 L C 1.761 178.653 176.870 0.036 0.000 1.035 147 L CA -0.587 54.256 54.840 0.005 0.000 0.820 147 L CB 1.309 43.359 42.059 -0.016 0.000 1.204 147 L HN 0.835 nan 8.230 nan 0.000 0.424 148 S N 0.624 116.346 115.700 0.037 0.000 2.382 148 S HA -0.168 4.302 4.470 0.001 0.000 0.228 148 S C 1.018 175.701 174.600 0.139 0.000 1.027 148 S CA 1.256 59.497 58.200 0.068 0.000 0.991 148 S CB -0.172 63.043 63.200 0.026 0.000 0.823 148 S HN 0.805 nan 8.310 nan 0.000 0.469 149 D N 0.365 120.810 120.400 0.074 0.000 2.363 149 D HA 0.239 4.880 4.640 0.001 0.000 0.214 149 D C 1.275 177.587 176.300 0.019 0.000 1.093 149 D CA 0.385 54.411 54.000 0.042 0.000 0.837 149 D CB -0.485 40.328 40.800 0.021 0.000 0.948 149 D HN 0.490 nan 8.370 nan 0.000 0.507 150 G N 0.075 108.898 108.800 0.038 0.000 3.233 150 G HA2 0.233 4.194 3.960 0.001 0.000 0.234 150 G HA3 0.233 4.194 3.960 0.001 0.000 0.234 150 G C 0.324 175.249 174.900 0.042 0.000 1.137 150 G CA 0.233 45.353 45.100 0.032 0.000 0.763 150 G HN 0.390 nan 8.290 nan 0.000 0.549 151 T N -3.107 111.483 114.554 0.059 0.000 2.896 151 T HA 0.812 5.163 4.350 0.001 0.000 0.297 151 T C -0.729 173.946 174.700 -0.042 0.000 1.108 151 T CA -0.295 61.853 62.100 0.081 0.000 1.004 151 T CB 2.581 71.549 68.868 0.167 0.000 1.159 151 T HN 0.804 nan 8.240 nan 0.000 0.499 152 A N 0.546 123.323 122.820 -0.072 0.000 2.599 152 A HA 0.920 5.241 4.320 0.001 0.000 0.290 152 A C -0.464 177.040 177.584 -0.134 0.000 1.101 152 A CA -0.636 51.223 52.037 -0.297 0.000 0.674 152 A CB 1.408 20.228 19.000 -0.300 0.000 1.277 152 A HN 1.184 nan 8.150 nan 0.000 0.419 153 S N -1.182 114.368 115.700 -0.249 0.000 2.806 153 S HA 0.476 4.946 4.470 0.001 0.000 0.306 153 S C 0.943 175.169 174.600 -0.623 0.000 1.167 153 S CA 0.088 58.055 58.200 -0.388 0.000 0.847 153 S CB 1.566 64.643 63.200 -0.206 0.000 1.216 153 S HN 0.803 nan 8.310 nan 0.000 0.532 154 K N -0.094 119.699 120.400 -1.012 0.000 2.057 154 K HA -0.038 4.282 4.320 0.001 0.000 0.207 154 K C 0.532 176.879 176.600 -0.422 0.000 1.049 154 K CA 1.742 57.518 56.287 -0.852 0.000 0.931 154 K CB -0.394 31.442 32.500 -1.107 0.000 0.714 154 K HN 0.743 nan 8.250 nan 0.000 0.440 155 T N -3.528 110.826 114.554 -0.333 0.000 2.906 155 T HA 0.249 4.600 4.350 0.001 0.000 0.295 155 T C 0.487 175.089 174.700 -0.163 0.000 1.075 155 T CA -0.897 61.085 62.100 -0.196 0.000 1.005 155 T CB 1.853 70.642 68.868 -0.131 0.000 1.136 155 T HN 0.067 nan 8.240 nan 0.000 0.498 156 E N 0.484 120.619 120.200 -0.108 0.000 2.106 156 E HA -0.067 4.283 4.350 0.001 0.000 0.192 156 E C 0.928 177.498 176.600 -0.051 0.000 0.984 156 E CA 0.901 57.265 56.400 -0.061 0.000 0.806 156 E CB 0.108 29.782 29.700 -0.042 0.000 0.750 156 E HN 0.709 nan 8.360 nan 0.000 0.458 160 E N 1.652 121.709 120.200 -0.238 0.000 2.047 160 E HA -0.179 4.171 4.350 0.001 0.000 0.191 160 E C 1.680 178.207 176.600 -0.121 0.000 0.987 160 E CA 1.625 57.909 56.400 -0.194 0.000 0.799 160 E CB -1.375 28.291 29.700 -0.058 0.000 0.752 160 E HN 0.692 nan 8.360 nan 0.000 0.449 161 Y N -0.115 120.151 120.300 -0.057 0.000 2.293 161 Y HA 0.257 4.807 4.550 0.001 0.000 0.291 161 Y C 2.483 178.355 175.900 -0.047 0.000 1.137 161 Y CA 0.756 58.832 58.100 -0.040 0.000 1.202 161 Y CB -1.016 37.438 38.460 -0.009 0.000 0.990 161 Y HN 0.112 nan 8.280 nan 0.000 0.537 162 G N 1.660 110.436 108.800 -0.041 0.000 2.418 162 G HA2 -0.187 3.773 3.960 0.001 0.000 0.217 162 G HA3 -0.187 3.773 3.960 0.001 0.000 0.217 162 G C 1.686 176.538 174.900 -0.081 0.000 1.158 162 G CA 1.174 46.268 45.100 -0.011 0.000 0.771 162 G HN 0.480 nan 8.290 nan 0.000 0.545 163 L N 0.344 121.448 121.223 -0.199 0.000 2.131 163 L HA -0.105 4.236 4.340 0.001 0.000 0.210 163 L C 2.697 179.491 176.870 -0.128 0.000 1.092 163 L CA 0.975 55.691 54.840 -0.207 0.000 0.759 163 L CB -0.425 41.455 42.059 -0.300 0.000 0.903 163 L HN 0.340 nan 8.230 nan 0.000 0.435 164 N N 0.002 118.662 118.700 -0.067 0.000 2.120 164 N HA -0.213 4.527 4.740 0.001 0.000 0.188 164 N C 1.342 176.836 175.510 -0.027 0.000 1.024 164 N CA 1.501 54.534 53.050 -0.028 0.000 0.852 164 N CB 0.121 38.624 38.487 0.028 0.000 1.003 164 N HN 0.277 nan 8.380 nan 0.000 0.424 165 D N 0.971 121.374 120.400 0.004 0.000 2.117 165 D HA -0.081 4.560 4.640 0.001 0.000 0.197 165 D C 2.105 178.314 176.300 -0.151 0.000 0.987 165 D CA 0.530 54.546 54.000 0.026 0.000 0.829 165 D CB -0.252 40.617 40.800 0.115 0.000 0.961 165 D HN 0.288 nan 8.370 nan 0.000 0.460 166 L N 0.862 121.934 121.223 -0.253 0.000 2.201 166 L HA -0.144 4.197 4.340 0.001 0.000 0.212 166 L C 2.419 178.988 176.870 -0.502 0.000 1.105 166 L CA 1.081 55.605 54.840 -0.527 0.000 0.775 166 L CB -0.335 41.542 42.059 -0.302 0.000 0.913 166 L HN 0.063 nan 8.230 nan 0.000 0.440 167 S N -0.265 115.277 115.700 -0.263 0.000 2.447 167 S HA -0.113 4.357 4.470 0.001 0.000 0.233 167 S C 1.855 176.378 174.600 -0.128 0.000 1.006 167 S CA 0.601 58.701 58.200 -0.167 0.000 0.957 167 S CB -0.497 62.645 63.200 -0.096 0.000 0.773 167 S HN 0.389 nan 8.310 nan 0.000 0.507 168 I N 0.621 121.117 120.570 -0.123 0.000 2.226 168 I HA -0.096 4.075 4.170 0.001 0.000 0.245 168 I C 1.989 178.165 176.117 0.100 0.000 1.100 168 I CA 1.656 62.970 61.300 0.024 0.000 1.374 168 I CB -0.279 37.811 38.000 0.150 0.000 1.057 168 I HN 0.569 nan 8.210 nan 0.000 0.413 169 F N -0.737 119.229 119.950 0.027 0.000 2.746 169 F HA 0.369 4.897 4.527 0.001 0.000 0.320 169 F C 0.550 176.380 175.800 0.049 0.000 1.097 169 F CA -0.605 57.416 58.000 0.034 0.000 1.195 169 F CB -0.539 38.477 39.000 0.027 0.000 1.056 169 F HN -0.146 nan 8.300 nan 0.000 0.562 170 T N -1.194 113.266 114.554 -0.158 0.000 2.901 170 T HA 0.353 4.704 4.350 0.001 0.000 0.293 170 T C -1.228 173.435 174.700 -0.061 0.000 1.084 170 T CA -0.893 61.168 62.100 -0.064 0.000 1.008 170 T CB 2.329 71.115 68.868 -0.137 0.000 1.170 170 T HN 0.165 nan 8.240 nan 0.000 0.509 171 K N 2.588 122.957 120.400 -0.051 0.000 2.284 171 K HA 0.505 4.826 4.320 0.001 0.000 0.287 171 K C -0.471 176.073 176.600 -0.092 0.000 1.081 171 K CA -0.456 55.758 56.287 -0.123 0.000 0.910 171 K CB 0.507 32.797 32.500 -0.348 0.000 1.088 171 K HN 0.551 nan 8.250 nan 0.000 0.478 175 V N 1.118 121.058 119.914 0.042 0.000 2.295 175 V HA -0.093 4.027 4.120 0.001 0.000 0.246 175 V C 2.492 178.601 176.094 0.025 0.000 1.049 175 V CA 2.321 64.651 62.300 0.050 0.000 1.024 175 V CB -0.757 31.082 31.823 0.026 0.000 0.648 175 V HN 0.935 nan 8.190 nan 0.000 0.447 176 D N -0.535 119.856 120.400 -0.015 0.000 2.117 176 D HA -0.182 4.458 4.640 0.001 0.000 0.197 176 D C 2.336 178.595 176.300 -0.068 0.000 0.987 176 D CA 1.264 55.227 54.000 -0.061 0.000 0.829 176 D CB -0.163 40.608 40.800 -0.049 0.000 0.961 176 D HN 0.506 nan 8.370 nan 0.000 0.460 177 Q N -0.752 119.032 119.800 -0.027 0.000 2.084 177 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 177 Q C 2.049 178.018 176.000 -0.051 0.000 0.978 177 Q CA 1.063 56.839 55.803 -0.046 0.000 0.844 177 Q CB -0.174 28.554 28.738 -0.017 0.000 0.898 177 Q HN 0.411 nan 8.270 nan 0.000 0.426 178 Y N 0.684 120.950 120.300 -0.057 0.000 2.181 178 Y HA -0.204 4.346 4.550 0.001 0.000 0.288 178 Y C 1.839 177.728 175.900 -0.019 0.000 1.146 178 Y CA 1.324 59.451 58.100 0.046 0.000 1.164 178 Y CB -0.049 38.522 38.460 0.184 0.000 0.982 178 Y HN 0.028 nan 8.280 nan 0.000 0.515 179 I N -0.050 120.393 120.570 -0.213 0.000 2.226 179 I HA -0.297 3.874 4.170 0.001 0.000 0.245 179 I C 2.390 178.294 176.117 -0.355 0.000 1.100 179 I CA 1.512 62.410 61.300 -0.669 0.000 1.374 179 I CB -0.319 37.161 38.000 -0.866 0.000 1.057 179 I HN 0.252 nan 8.210 nan 0.000 0.413 180 Q N 1.088 120.737 119.800 -0.252 0.000 2.084 180 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 180 Q C 2.120 177.986 176.000 -0.222 0.000 0.978 180 Q CA 2.104 57.799 55.803 -0.180 0.000 0.844 180 Q CB -0.403 28.242 28.738 -0.155 0.000 0.898 180 Q HN 0.503 nan 8.270 nan 0.000 0.426 181 A N -1.428 121.145 122.820 -0.410 0.000 2.125 181 A HA -0.134 4.187 4.320 0.001 0.000 0.219 181 A C 1.490 178.723 177.584 -0.586 0.000 1.156 181 A CA 1.036 52.642 52.037 -0.718 0.000 0.671 181 A CB -0.894 17.192 19.000 -1.523 0.000 0.794 181 A HN 0.605 nan 8.150 nan 0.000 0.459 182 W N -0.460 120.675 121.300 -0.274 0.000 3.197 182 W HA 0.318 4.978 4.660 0.001 0.000 0.274 182 W C 1.105 177.649 176.519 0.043 0.000 1.297 182 W CA 0.066 57.403 57.345 -0.014 0.000 1.662 182 W CB 0.399 29.988 29.460 0.214 0.000 1.106 182 W HN 0.296 nan 8.180 nan 0.000 0.663 183 E N 0.000 120.301 120.200 0.169 0.000 2.725 183 E HA 0.000 4.351 4.350 0.001 0.000 0.291 183 E CA 0.000 56.483 56.400 0.138 0.000 0.976 183 E CB 0.000 29.757 29.700 0.096 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440