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_C DATA FIRST_RESID 2 DATA SEQUENCE AKHAILVIDX LNDFVGEKAP LRCPGGETII PDLQKIFEWV RGREGDDIHL DATA SEQUENCE VHIQEAHRKN XXXXRVRPLH AVKGTWGSDF IPELYPQEDE YIVQKRRHSG DATA SEQUENCE FAHTDLDLYL KEEGIDTVVL TGVWTNVCVR STATDALANA YKVITLSDGT DATA SEQUENCE ASKTEEXHEY GLNDLSIFTK VXTVDQYIQA WE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.741 177.584 0.262 0.000 1.274 2 A CA 0.000 52.149 52.037 0.186 0.000 0.836 2 A CB 0.000 19.059 19.000 0.098 0.000 0.831 3 K N 1.717 122.305 120.400 0.313 0.000 2.468 3 K HA 0.716 5.037 4.320 0.001 0.000 0.252 3 K C -1.150 175.724 176.600 0.456 0.000 0.932 3 K CA -0.514 55.920 56.287 0.245 0.000 0.794 3 K CB 1.419 33.952 32.500 0.055 0.000 1.241 3 K HN 0.911 nan 8.250 nan 0.000 0.428 4 H N 0.472 119.603 119.070 0.101 0.000 2.747 4 H HA 0.655 5.212 4.556 0.001 0.000 0.371 4 H C -1.249 174.093 175.328 0.024 0.000 1.161 4 H CA -1.460 54.679 56.048 0.151 0.000 1.167 4 H CB 2.218 32.214 29.762 0.389 0.000 1.732 4 H HN 0.621 nan 8.280 nan 0.000 0.544 5 A N 3.102 126.003 122.820 0.135 0.000 2.330 5 A HA 0.481 4.802 4.320 0.001 0.000 0.313 5 A C -0.665 176.957 177.584 0.063 0.000 1.124 5 A CA -0.596 51.492 52.037 0.084 0.000 0.774 5 A CB 0.557 19.586 19.000 0.048 0.000 1.198 5 A HN 0.597 nan 8.150 nan 0.000 0.465 6 I N 3.197 123.796 120.570 0.049 0.000 2.315 6 I HA 0.238 4.408 4.170 0.001 0.000 0.291 6 I C -0.619 175.462 176.117 -0.060 0.000 1.006 6 I CA -0.182 61.120 61.300 0.003 0.000 1.265 6 I CB 1.175 39.190 38.000 0.024 0.000 1.387 6 I HN 0.507 nan 8.210 nan 0.000 0.475 7 L N 7.378 128.572 121.223 -0.047 0.000 2.275 7 L HA 0.452 4.793 4.340 0.001 0.000 0.288 7 L C -0.512 176.342 176.870 -0.027 0.000 1.046 7 L CA -0.827 53.974 54.840 -0.064 0.000 0.805 7 L CB 1.263 43.295 42.059 -0.045 0.000 1.193 7 L HN 0.266 nan 8.230 nan 0.000 0.426 8 V N 5.212 125.101 119.914 -0.043 0.000 2.328 8 V HA 0.386 4.506 4.120 0.001 0.000 0.278 8 V C 0.101 176.271 176.094 0.126 0.000 1.021 8 V CA -0.283 62.057 62.300 0.067 0.000 0.838 8 V CB 1.345 33.246 31.823 0.130 0.000 0.999 8 V HN 0.510 nan 8.190 nan 0.000 0.447 9 I N 4.873 125.521 120.570 0.130 0.000 2.330 9 I HA 0.478 4.648 4.170 0.001 0.000 0.289 9 I C -0.006 176.217 176.117 0.176 0.000 1.001 9 I CA -0.078 61.307 61.300 0.141 0.000 1.193 9 I CB 1.007 39.064 38.000 0.095 0.000 1.345 9 I HN 0.605 nan 8.210 nan 0.000 0.461 13 N N 0.237 118.633 118.700 -0.506 0.000 2.166 13 N HA -0.146 4.595 4.740 0.001 0.000 0.186 13 N C 0.867 176.063 175.510 -0.525 0.000 1.019 13 N CA 1.444 54.057 53.050 -0.728 0.000 0.856 13 N CB -0.007 37.418 38.487 -1.770 0.000 0.993 13 N HN 0.601 nan 8.380 nan 0.000 0.426 14 D N -0.415 119.630 120.400 -0.591 0.000 2.178 14 D HA -0.081 4.560 4.640 0.001 0.000 0.201 14 D C 1.176 177.292 176.300 -0.305 0.000 0.980 14 D CA 0.827 54.529 54.000 -0.497 0.000 0.842 14 D CB 0.040 40.342 40.800 -0.829 0.000 0.948 14 D HN 0.231 nan 8.370 nan 0.000 0.472 15 F N -0.553 119.387 119.950 -0.016 0.000 2.602 15 F HA 0.175 4.703 4.527 0.002 0.000 0.284 15 F C 0.817 176.633 175.800 0.027 0.000 1.111 15 F CA -0.189 57.835 58.000 0.039 0.000 1.405 15 F CB 0.070 39.115 39.000 0.076 0.000 1.121 15 F HN -0.337 nan 8.300 nan 0.000 0.603 16 V N -0.116 119.890 119.914 0.154 0.000 2.495 16 V HA 0.845 4.965 4.120 0.001 0.000 0.298 16 V C 0.247 176.376 176.094 0.059 0.000 1.031 16 V CA -0.510 61.847 62.300 0.094 0.000 0.871 16 V CB 0.789 32.660 31.823 0.080 0.000 0.988 16 V HN 0.447 nan 8.190 nan 0.000 0.432 17 G N 3.216 112.047 108.800 0.051 0.000 2.459 17 G HA2 -0.063 3.897 3.960 0.001 0.000 0.685 17 G HA3 -0.063 3.897 3.960 0.001 0.000 0.685 17 G C 0.130 175.064 174.900 0.056 0.000 1.303 17 G CA 0.138 45.270 45.100 0.053 0.000 0.907 17 G HN 0.778 nan 8.290 nan 0.000 0.632 18 E N 0.064 120.294 120.200 0.049 0.000 2.077 18 E HA -0.016 4.335 4.350 0.001 0.000 0.193 18 E C 2.499 179.130 176.600 0.051 0.000 0.989 18 E CA 2.280 58.704 56.400 0.039 0.000 0.800 18 E CB -0.169 29.548 29.700 0.029 0.000 0.746 18 E HN 0.912 nan 8.360 nan 0.000 0.452 19 K N -0.004 120.440 120.400 0.074 0.000 2.410 19 K HA 0.484 4.805 4.320 0.001 0.000 0.200 19 K C 0.308 176.981 176.600 0.122 0.000 1.023 19 K CA 0.449 56.784 56.287 0.080 0.000 1.149 19 K CB 0.167 32.707 32.500 0.065 0.000 0.859 19 K HN 0.289 nan 8.250 nan 0.000 0.514 20 A N 1.939 124.837 122.820 0.130 0.000 2.488 20 A HA 0.468 4.789 4.320 0.001 0.000 0.249 20 A C -1.426 176.225 177.584 0.113 0.000 1.083 20 A CA -0.893 51.228 52.037 0.140 0.000 0.768 20 A CB 0.398 19.462 19.000 0.107 0.000 1.017 20 A HN 0.216 nan 8.150 nan 0.000 0.496 21 P HA -0.030 nan 4.420 nan 0.000 0.220 21 P C 0.084 177.440 177.300 0.093 0.000 1.148 21 P CA 1.165 64.318 63.100 0.088 0.000 0.803 21 P CB 0.108 31.858 31.700 0.083 0.000 0.782 22 L N -1.038 120.263 121.223 0.129 0.000 2.783 22 L HA 0.310 4.651 4.340 0.001 0.000 0.265 22 L C 0.469 177.498 176.870 0.265 0.000 1.398 22 L CA -0.686 54.276 54.840 0.203 0.000 0.802 22 L CB 0.495 42.722 42.059 0.281 0.000 1.126 22 L HN -0.189 nan 8.230 nan 0.000 0.529 23 R N 0.732 121.330 120.500 0.164 0.000 2.522 23 R HA 0.150 4.491 4.340 0.001 0.000 0.284 23 R C -0.397 175.955 176.300 0.087 0.000 1.032 23 R CA 0.032 56.208 56.100 0.128 0.000 1.049 23 R CB 0.794 31.134 30.300 0.068 0.000 0.956 23 R HN 0.461 nan 8.270 nan 0.000 0.422 24 C N 8.778 128.115 119.300 0.061 0.000 2.264 24 C HA 0.480 4.941 4.460 0.001 0.000 0.322 24 C C -1.532 173.378 174.990 -0.132 0.000 1.210 24 C CA -2.449 56.491 59.018 -0.130 0.000 1.539 24 C CB 0.899 28.528 27.740 -0.186 0.000 2.167 24 C HN 0.777 nan 8.230 nan 0.000 0.463 25 P HA 0.002 nan 4.420 nan 0.000 0.218 25 P C 1.627 178.849 177.300 -0.130 0.000 1.149 25 P CA 1.750 64.779 63.100 -0.117 0.000 0.817 25 P CB 0.085 31.709 31.700 -0.125 0.000 0.785 26 G N -0.352 108.333 108.800 -0.191 0.000 2.448 26 G HA2 -0.202 3.759 3.960 0.001 0.000 0.219 26 G HA3 -0.202 3.759 3.960 0.001 0.000 0.219 26 G C 1.750 176.567 174.900 -0.140 0.000 1.127 26 G CA 0.837 45.822 45.100 -0.192 0.000 0.766 26 G HN 0.349 nan 8.290 nan 0.000 0.552 27 G N 0.802 109.539 108.800 -0.104 0.000 2.422 27 G HA2 -0.136 3.825 3.960 0.001 0.000 0.218 27 G HA3 -0.136 3.825 3.960 0.001 0.000 0.218 27 G C 1.578 176.456 174.900 -0.036 0.000 1.146 27 G CA 1.076 46.148 45.100 -0.046 0.000 0.769 27 G HN 0.532 nan 8.290 nan 0.000 0.547 28 E N 0.197 120.374 120.200 -0.038 0.000 2.110 28 E HA -0.111 4.240 4.350 0.001 0.000 0.193 28 E C 2.840 179.413 176.600 -0.044 0.000 0.988 28 E CA 1.513 57.895 56.400 -0.030 0.000 0.804 28 E CB -0.287 29.399 29.700 -0.024 0.000 0.745 28 E HN 0.589 nan 8.360 nan 0.000 0.458 29 T N 0.174 114.689 114.554 -0.065 0.000 2.833 29 T HA -0.138 4.212 4.350 0.001 0.000 0.269 29 T C 1.954 176.613 174.700 -0.067 0.000 1.054 29 T CA 1.214 63.270 62.100 -0.072 0.000 1.135 29 T CB -0.537 68.271 68.868 -0.099 0.000 0.869 29 T HN 0.396 nan 8.240 nan 0.000 0.466 30 I N -2.051 118.478 120.570 -0.067 0.000 3.793 30 I HA 0.345 4.515 4.170 0.001 0.000 0.315 30 I C 1.960 178.048 176.117 -0.048 0.000 1.275 30 I CA -0.072 61.194 61.300 -0.056 0.000 1.214 30 I CB -0.528 37.440 38.000 -0.053 0.000 1.018 30 I HN 0.091 nan 8.210 nan 0.000 0.439 31 I N 2.331 122.871 120.570 -0.051 0.000 2.226 31 I HA -0.116 4.055 4.170 0.001 0.000 0.245 31 I C -0.267 175.806 176.117 -0.073 0.000 1.100 31 I CA 1.603 62.863 61.300 -0.066 0.000 1.374 31 I CB -1.303 36.665 38.000 -0.052 0.000 1.057 31 I HN 0.247 nan 8.210 nan 0.000 0.413 32 P HA -0.118 nan 4.420 nan 0.000 0.216 32 P C 0.800 178.086 177.300 -0.024 0.000 1.153 32 P CA 1.462 64.541 63.100 -0.034 0.000 0.848 32 P CB -0.077 31.609 31.700 -0.023 0.000 0.787 33 D N -0.647 119.740 120.400 -0.021 0.000 2.117 33 D HA -0.119 4.521 4.640 0.001 0.000 0.197 33 D C 1.926 178.234 176.300 0.015 0.000 0.987 33 D CA 0.926 54.925 54.000 -0.000 0.000 0.829 33 D CB -0.785 40.014 40.800 -0.002 0.000 0.961 33 D HN 0.110 nan 8.370 nan 0.000 0.460 34 L N 0.249 121.457 121.223 -0.025 0.000 2.093 34 L HA -0.172 4.169 4.340 0.001 0.000 0.208 34 L C 2.440 179.242 176.870 -0.113 0.000 1.085 34 L CA 1.120 55.933 54.840 -0.045 0.000 0.755 34 L CB -0.432 41.544 42.059 -0.137 0.000 0.904 34 L HN 0.080 nan 8.230 nan 0.000 0.435 35 Q N -0.041 119.666 119.800 -0.155 0.000 2.124 35 Q HA -0.240 4.100 4.340 0.001 0.000 0.202 35 Q C 2.283 178.325 176.000 0.070 0.000 0.977 35 Q CA 1.454 57.190 55.803 -0.112 0.000 0.850 35 Q CB 0.030 28.721 28.738 -0.078 0.000 0.901 35 Q HN 0.322 nan 8.270 nan 0.000 0.429 36 K N 0.477 120.924 120.400 0.080 0.000 2.026 36 K HA -0.160 4.161 4.320 0.001 0.000 0.208 36 K C 1.986 178.730 176.600 0.239 0.000 1.048 36 K CA 0.976 57.340 56.287 0.128 0.000 0.929 36 K CB -0.023 32.523 32.500 0.077 0.000 0.713 36 K HN 0.189 nan 8.250 nan 0.000 0.439 37 I N 0.740 121.473 120.570 0.272 0.000 2.226 37 I HA -0.267 3.904 4.170 0.001 0.000 0.245 37 I C 2.117 178.544 176.117 0.517 0.000 1.100 37 I CA 1.455 63.004 61.300 0.414 0.000 1.374 37 I CB -0.650 37.574 38.000 0.373 0.000 1.057 37 I HN 0.211 nan 8.210 nan 0.000 0.413 38 F N 1.515 121.562 119.950 0.161 0.000 2.102 38 F HA -0.264 4.263 4.527 0.001 0.000 0.298 38 F C 2.980 178.846 175.800 0.110 0.000 1.105 38 F CA 1.456 59.528 58.000 0.120 0.000 1.239 38 F CB -0.559 38.497 39.000 0.093 0.000 0.991 38 F HN 0.159 nan 8.300 nan 0.000 0.474 39 E N -0.146 120.251 120.200 0.328 0.000 2.077 39 E HA -0.306 4.044 4.350 0.001 0.000 0.193 39 E C 1.568 178.288 176.600 0.200 0.000 0.989 39 E CA 1.478 58.004 56.400 0.210 0.000 0.800 39 E CB -1.751 28.056 29.700 0.177 0.000 0.746 39 E HN 0.643 nan 8.360 nan 0.000 0.452 40 W N 0.643 121.990 121.300 0.077 0.000 2.355 40 W HA -0.142 4.519 4.660 0.002 0.000 0.309 40 W C 2.170 178.690 176.519 0.001 0.000 1.206 40 W CA 2.044 59.413 57.345 0.040 0.000 1.284 40 W CB -0.403 29.091 29.460 0.057 0.000 1.145 40 W HN 0.134 nan 8.180 nan 0.000 0.502 41 V N 1.261 121.070 119.914 -0.175 0.000 2.307 41 V HA -0.264 3.856 4.120 0.001 0.000 0.245 41 V C 2.456 178.339 176.094 -0.351 0.000 1.045 41 V CA 2.341 64.346 62.300 -0.492 0.000 1.024 41 V CB -0.831 30.860 31.823 -0.221 0.000 0.651 41 V HN 0.104 nan 8.190 nan 0.000 0.449 42 R N 0.031 120.429 120.500 -0.171 0.000 2.152 42 R HA -0.073 4.268 4.340 0.001 0.000 0.232 42 R C 2.127 178.348 176.300 -0.132 0.000 1.117 42 R CA 1.252 57.275 56.100 -0.128 0.000 0.981 42 R CB -0.472 29.801 30.300 -0.044 0.000 0.870 42 R HN 0.575 nan 8.270 nan 0.000 0.451 43 G N -0.321 108.393 108.800 -0.144 0.000 2.939 43 G HA2 -0.032 3.929 3.960 0.001 0.000 0.210 43 G HA3 -0.032 3.929 3.960 0.001 0.000 0.210 43 G C 0.368 175.154 174.900 -0.191 0.000 1.160 43 G CA -0.464 44.564 45.100 -0.120 0.000 0.770 43 G HN 0.110 nan 8.290 nan 0.000 0.543 44 R N 0.348 120.645 120.500 -0.339 0.000 2.707 44 R HA 0.481 4.821 4.340 0.001 0.000 0.270 44 R C 0.067 176.211 176.300 -0.260 0.000 1.083 44 R CA 0.290 56.149 56.100 -0.402 0.000 1.182 44 R CB 0.270 30.139 30.300 -0.719 0.000 1.084 44 R HN 0.177 nan 8.270 nan 0.000 0.528 45 E N 0.736 120.810 120.200 -0.211 0.000 2.167 45 E HA 0.472 4.823 4.350 0.001 0.000 0.284 45 E C 0.381 176.892 176.600 -0.149 0.000 1.016 45 E CA -0.212 56.103 56.400 -0.142 0.000 0.817 45 E CB 0.900 30.546 29.700 -0.089 0.000 1.080 45 E HN 0.983 nan 8.360 nan 0.000 0.397 46 G N 1.543 110.269 108.800 -0.124 0.000 2.627 46 G HA2 -0.068 3.893 3.960 0.001 0.000 0.214 46 G HA3 -0.068 3.893 3.960 0.001 0.000 0.214 46 G C -0.205 174.621 174.900 -0.124 0.000 1.331 46 G CA -0.065 44.971 45.100 -0.106 0.000 0.891 46 G HN 0.742 nan 8.290 nan 0.000 0.539 47 D N -0.021 120.331 120.400 -0.080 0.000 2.804 47 D HA 0.364 5.005 4.640 0.001 0.000 0.308 47 D C 0.924 177.214 176.300 -0.016 0.000 1.371 47 D CA -0.247 53.744 54.000 -0.015 0.000 0.823 47 D CB 0.390 41.234 40.800 0.074 0.000 1.126 47 D HN 0.313 nan 8.370 nan 0.000 0.467 48 D N -0.020 120.286 120.400 -0.157 0.000 2.264 48 D HA 0.002 4.642 4.640 0.001 0.000 0.208 48 D C 0.467 176.606 176.300 -0.268 0.000 0.966 48 D CA 0.909 54.776 54.000 -0.221 0.000 0.864 48 D CB 0.799 41.378 40.800 -0.369 0.000 0.933 48 D HN 0.382 nan 8.370 nan 0.000 0.499 49 I N -0.297 120.127 120.570 -0.243 0.000 2.533 49 I HA 0.242 4.412 4.170 0.001 0.000 0.290 49 I C -0.287 175.892 176.117 0.104 0.000 1.056 49 I CA -0.655 60.565 61.300 -0.133 0.000 1.057 49 I CB 2.329 40.145 38.000 -0.307 0.000 1.240 49 I HN -0.189 nan 8.210 nan 0.000 0.423 50 H N 5.298 124.343 119.070 -0.042 0.000 2.573 50 H HA 0.576 5.133 4.556 0.001 0.000 0.351 50 H C -0.988 174.291 175.328 -0.081 0.000 1.163 50 H CA -1.073 54.950 56.048 -0.042 0.000 1.205 50 H CB 2.796 32.590 29.762 0.053 0.000 1.605 50 H HN 0.264 nan 8.280 nan 0.000 0.525 51 L N 3.214 124.411 121.223 -0.044 0.000 2.287 51 L HA 0.354 4.695 4.340 0.001 0.000 0.287 51 L C -0.955 175.724 176.870 -0.319 0.000 1.022 51 L CA -0.800 53.881 54.840 -0.266 0.000 0.814 51 L CB 1.397 43.190 42.059 -0.444 0.000 1.217 51 L HN 0.322 nan 8.230 nan 0.000 0.420 52 V N 3.210 122.903 119.914 -0.368 0.000 2.487 52 V HA 0.414 4.534 4.120 0.001 0.000 0.298 52 V C -0.426 175.395 176.094 -0.456 0.000 1.028 52 V CA -0.777 61.330 62.300 -0.322 0.000 0.860 52 V CB 1.755 33.476 31.823 -0.170 0.000 0.991 52 V HN 0.576 nan 8.190 nan 0.000 0.427 53 H N 5.132 124.091 119.070 -0.186 0.000 2.476 53 H HA 0.564 5.121 4.556 0.001 0.000 0.328 53 H C -0.784 174.557 175.328 0.022 0.000 1.073 53 H CA -0.349 55.590 56.048 -0.182 0.000 1.229 53 H CB 2.182 31.585 29.762 -0.598 0.000 1.432 53 H HN 0.466 nan 8.280 nan 0.000 0.477 54 I N 3.879 124.591 120.570 0.237 0.000 2.362 54 I HA 0.134 4.305 4.170 0.001 0.000 0.289 54 I C -0.135 176.139 176.117 0.261 0.000 0.994 54 I CA -0.557 60.857 61.300 0.190 0.000 1.158 54 I CB 1.457 39.499 38.000 0.070 0.000 1.315 54 I HN 0.486 nan 8.210 nan 0.000 0.451 55 Q N 5.493 125.380 119.800 0.145 0.000 2.330 55 Q HA 0.439 4.780 4.340 0.001 0.000 0.269 55 Q C -0.676 175.329 176.000 0.009 0.000 1.022 55 Q CA -0.876 54.910 55.803 -0.029 0.000 0.796 55 Q CB 2.368 30.846 28.738 -0.433 0.000 1.271 55 Q HN 0.593 nan 8.270 nan 0.000 0.450 56 E N 2.303 122.556 120.200 0.088 0.000 2.415 56 E HA 0.274 4.625 4.350 0.001 0.000 0.263 56 E C -1.095 175.566 176.600 0.101 0.000 0.995 56 E CA 0.038 56.537 56.400 0.164 0.000 0.915 56 E CB 0.563 30.445 29.700 0.304 0.000 0.951 56 E HN 0.697 nan 8.360 nan 0.000 0.449 57 A N 6.078 128.974 122.820 0.126 0.000 3.127 57 A HA 0.209 4.529 4.320 0.001 0.000 0.319 57 A C -1.004 176.648 177.584 0.113 0.000 1.104 57 A CA -0.582 51.498 52.037 0.073 0.000 0.802 57 A CB 0.193 19.189 19.000 -0.007 0.000 1.193 57 A HN 0.810 nan 8.150 nan 0.000 0.479 58 H N 1.192 120.253 119.070 -0.014 0.000 2.671 58 H HA 0.210 4.767 4.556 0.001 0.000 0.372 58 H C 0.332 175.644 175.328 -0.028 0.000 1.227 58 H CA -0.051 55.977 56.048 -0.034 0.000 1.426 58 H CB 0.876 30.615 29.762 -0.038 0.000 1.480 58 H HN 0.531 nan 8.280 nan 0.000 0.611 59 R N 0.802 121.327 120.500 0.040 0.000 2.679 59 R HA 0.144 4.485 4.340 0.001 0.000 0.269 59 R C 0.491 176.820 176.300 0.049 0.000 1.076 59 R CA -0.268 55.842 56.100 0.018 0.000 1.160 59 R CB 0.393 30.680 30.300 -0.023 0.000 1.054 59 R HN 0.607 nan 8.270 nan 0.000 0.507 60 K N 1.668 122.086 120.400 0.031 0.000 2.140 60 K HA 0.088 4.408 4.320 0.001 0.000 0.237 60 K C 0.626 177.243 176.600 0.029 0.000 1.045 60 K CA -0.038 56.268 56.287 0.033 0.000 0.896 60 K CB 0.104 32.618 32.500 0.022 0.000 1.122 60 K HN 0.905 nan 8.250 nan 0.000 0.503 67 V N 1.697 121.627 119.914 0.026 0.000 2.604 67 V HA 0.594 4.714 4.120 0.001 0.000 0.305 67 V C 0.165 176.281 176.094 0.036 0.000 1.043 67 V CA -1.262 61.059 62.300 0.035 0.000 0.888 67 V CB 1.951 33.799 31.823 0.042 0.000 0.995 67 V HN 0.587 nan 8.190 nan 0.000 0.429 68 R N 4.924 125.447 120.500 0.039 0.000 2.449 68 R HA 0.217 4.557 4.340 0.001 0.000 0.296 68 R C -2.168 174.152 176.300 0.034 0.000 1.047 68 R CA -1.160 54.959 56.100 0.032 0.000 1.018 68 R CB 0.821 31.139 30.300 0.028 0.000 0.962 68 R HN 0.469 nan 8.270 nan 0.000 0.428 69 P HA 0.125 nan 4.420 nan 0.000 0.231 69 P C 0.066 177.358 177.300 -0.014 0.000 1.811 69 P CA 0.083 63.194 63.100 0.019 0.000 1.051 69 P CB 0.060 31.772 31.700 0.020 0.000 1.951 70 L N 0.348 121.534 121.223 -0.061 0.000 2.607 70 L HA 0.221 4.561 4.340 0.001 0.000 0.228 70 L C 0.849 177.426 176.870 -0.487 0.000 1.123 70 L CA 0.144 54.850 54.840 -0.224 0.000 0.890 70 L CB -0.363 41.540 42.059 -0.261 0.000 1.103 70 L HN 0.324 nan 8.230 nan 0.000 0.468 71 H N -0.327 118.690 119.070 -0.089 0.000 2.895 71 H HA 0.491 5.047 4.556 0.001 0.000 0.373 71 H C -0.545 174.697 175.328 -0.144 0.000 1.174 71 H CA -0.886 55.042 56.048 -0.200 0.000 1.144 71 H CB 2.101 31.410 29.762 -0.755 0.000 1.793 71 H HN -0.039 nan 8.280 nan 0.000 0.551 72 A N 2.253 125.087 122.820 0.023 0.000 2.450 72 A HA 0.381 4.701 4.320 0.001 0.000 0.255 72 A C 0.164 177.752 177.584 0.006 0.000 1.096 72 A CA -0.313 51.681 52.037 -0.073 0.000 0.778 72 A CB -0.065 18.823 19.000 -0.187 0.000 1.031 72 A HN 0.334 nan 8.150 nan 0.000 0.494 73 V N 3.626 123.538 119.914 -0.003 0.000 2.532 73 V HA 0.242 4.363 4.120 0.001 0.000 0.295 73 V C 0.704 176.804 176.094 0.009 0.000 1.041 73 V CA -0.847 61.476 62.300 0.038 0.000 0.926 73 V CB 1.554 33.399 31.823 0.037 0.000 0.992 73 V HN 0.982 nan 8.190 nan 0.000 0.457 74 K N 2.704 123.116 120.400 0.021 0.000 2.451 74 K HA 0.298 4.619 4.320 0.001 0.000 0.280 74 K C 1.150 177.746 176.600 -0.007 0.000 1.020 74 K CA 1.055 57.339 56.287 -0.006 0.000 1.008 74 K CB 0.037 32.536 32.500 -0.002 0.000 0.917 74 K HN 1.110 nan 8.250 nan 0.000 0.478 75 G N 2.422 111.209 108.800 -0.022 0.000 2.225 75 G HA2 -0.321 3.639 3.960 0.001 0.000 0.254 75 G HA3 -0.321 3.639 3.960 0.001 0.000 0.254 75 G C 0.257 175.165 174.900 0.014 0.000 0.988 75 G CA 0.613 45.710 45.100 -0.005 0.000 0.625 75 G HN 0.910 nan 8.290 nan 0.000 0.527 76 T N -3.100 111.462 114.554 0.014 0.000 2.816 76 T HA 0.380 4.730 4.350 0.001 0.000 0.282 76 T C 1.057 175.800 174.700 0.072 0.000 0.993 76 T CA 0.539 62.673 62.100 0.058 0.000 0.994 76 T CB 1.467 70.370 68.868 0.058 0.000 1.025 76 T HN 0.794 nan 8.240 nan 0.000 0.529 77 W N 1.739 123.009 121.300 -0.050 0.000 2.363 77 W HA 0.092 4.753 4.660 0.001 0.000 0.296 77 W C 2.194 178.662 176.519 -0.084 0.000 1.212 77 W CA 1.567 58.883 57.345 -0.049 0.000 1.260 77 W CB -0.825 28.614 29.460 -0.036 0.000 1.131 77 W HN 0.897 nan 8.180 nan 0.000 0.530 78 G N -0.499 108.294 108.800 -0.012 0.000 2.422 78 G HA2 -0.347 3.614 3.960 0.001 0.000 0.218 78 G HA3 -0.347 3.614 3.960 0.001 0.000 0.218 78 G C 1.575 176.211 174.900 -0.441 0.000 1.146 78 G CA 1.250 46.176 45.100 -0.289 0.000 0.769 78 G HN 0.338 nan 8.290 nan 0.000 0.547 79 S N -0.095 115.426 115.700 -0.300 0.000 2.402 79 S HA -0.060 4.410 4.470 0.001 0.000 0.229 79 S C 1.041 175.376 174.600 -0.441 0.000 1.021 79 S CA 0.712 58.725 58.200 -0.312 0.000 0.974 79 S CB -0.366 62.724 63.200 -0.184 0.000 0.800 79 S HN 0.401 nan 8.310 nan 0.000 0.484 80 D N -0.148 119.997 120.400 -0.425 0.000 2.382 80 D HA 0.210 4.851 4.640 0.001 0.000 0.240 80 D C -0.337 175.688 176.300 -0.459 0.000 1.146 80 D CA -0.180 53.566 54.000 -0.424 0.000 0.897 80 D CB 0.238 40.918 40.800 -0.200 0.000 1.197 80 D HN 0.109 nan 8.370 nan 0.000 0.432 81 F N 1.475 121.315 119.950 -0.184 0.000 2.506 81 F HA 0.145 4.672 4.527 0.001 0.000 0.351 81 F C 1.054 176.839 175.800 -0.024 0.000 1.136 81 F CA -0.658 57.238 58.000 -0.173 0.000 1.298 81 F CB -0.030 38.729 39.000 -0.402 0.000 1.145 81 F HN 0.200 nan 8.300 nan 0.000 0.593 82 I N 1.346 122.009 120.570 0.155 0.000 2.754 82 I HA 0.166 4.336 4.170 0.001 0.000 0.285 82 I C -2.102 174.150 176.117 0.225 0.000 1.166 82 I CA -1.663 59.705 61.300 0.114 0.000 1.417 82 I CB 0.576 38.608 38.000 0.052 0.000 1.382 82 I HN 0.342 nan 8.210 nan 0.000 0.588 83 P HA -0.107 nan 4.420 nan 0.000 0.218 83 P C 0.965 178.333 177.300 0.114 0.000 1.149 83 P CA 1.373 64.555 63.100 0.137 0.000 0.817 83 P CB 0.151 31.876 31.700 0.042 0.000 0.785 84 E N -0.651 119.587 120.200 0.064 0.000 2.153 84 E HA -0.075 4.275 4.350 0.001 0.000 0.194 84 E C 1.180 177.760 176.600 -0.033 0.000 0.988 84 E CA 0.927 57.332 56.400 0.009 0.000 0.811 84 E CB -0.624 29.065 29.700 -0.018 0.000 0.746 84 E HN 0.273 nan 8.360 nan 0.000 0.466 85 L N -0.019 121.198 121.223 -0.011 0.000 3.110 85 L HA 0.265 4.606 4.340 0.001 0.000 0.266 85 L C -0.375 176.562 176.870 0.112 0.000 1.257 85 L CA -0.621 54.154 54.840 -0.108 0.000 1.038 85 L CB 0.189 42.121 42.059 -0.212 0.000 1.395 85 L HN 0.090 nan 8.230 nan 0.000 0.566 86 Y N 2.442 122.749 120.300 0.012 0.000 2.480 86 Y HA 0.121 4.672 4.550 0.001 0.000 0.338 86 Y C -1.787 174.004 175.900 -0.182 0.000 1.220 86 Y CA -1.218 56.840 58.100 -0.070 0.000 1.430 86 Y CB 0.634 39.085 38.460 -0.015 0.000 1.311 86 Y HN 0.013 nan 8.280 nan 0.000 0.575 87 P HA 0.115 nan 4.420 nan 0.000 0.275 87 P C -1.382 175.822 177.300 -0.160 0.000 1.227 87 P CA -0.152 62.527 63.100 -0.701 0.000 0.781 87 P CB 0.643 31.721 31.700 -1.036 0.000 0.906 88 Q N 0.554 120.299 119.800 -0.092 0.000 2.226 88 Q HA 0.375 4.716 4.340 0.001 0.000 0.256 88 Q C 1.706 177.690 176.000 -0.026 0.000 0.962 88 Q CA -0.419 55.375 55.803 -0.014 0.000 0.887 88 Q CB 0.971 29.708 28.738 -0.000 0.000 1.282 88 Q HN 0.483 nan 8.270 nan 0.000 0.449 89 E N 1.430 121.626 120.200 -0.005 0.000 2.209 89 E HA -0.216 4.134 4.350 0.001 0.000 0.196 89 E C 0.769 177.366 176.600 -0.004 0.000 0.993 89 E CA 1.853 58.253 56.400 -0.001 0.000 0.819 89 E CB -0.482 29.223 29.700 0.008 0.000 0.745 89 E HN 0.753 nan 8.360 nan 0.000 0.477 90 D N 0.109 120.499 120.400 -0.016 0.000 2.349 90 D HA -0.014 4.626 4.640 0.001 0.000 0.224 90 D C -0.049 176.242 176.300 -0.014 0.000 1.029 90 D CA 0.088 54.075 54.000 -0.020 0.000 0.879 90 D CB -0.062 40.706 40.800 -0.052 0.000 0.906 90 D HN 0.621 nan 8.370 nan 0.000 0.528 91 E N 0.184 120.379 120.200 -0.007 0.000 2.156 91 E HA 0.172 4.522 4.350 0.001 0.000 0.279 91 E C -0.927 175.703 176.600 0.051 0.000 0.965 91 E CA -0.959 55.446 56.400 0.009 0.000 0.789 91 E CB 1.270 30.983 29.700 0.022 0.000 1.098 91 E HN 0.019 nan 8.360 nan 0.000 0.397 92 Y N 2.845 123.064 120.300 -0.135 0.000 2.511 92 Y HA 0.116 4.667 4.550 0.001 0.000 0.332 92 Y C -0.220 175.576 175.900 -0.174 0.000 1.177 92 Y CA 0.257 58.221 58.100 -0.228 0.000 1.422 92 Y CB 0.375 38.471 38.460 -0.607 0.000 1.271 92 Y HN 0.414 nan 8.280 nan 0.000 0.550 93 I N 5.574 125.800 120.570 -0.573 0.000 2.433 93 I HA 0.382 4.552 4.170 0.001 0.000 0.292 93 I C -1.192 174.659 176.117 -0.444 0.000 1.001 93 I CA -1.020 60.080 61.300 -0.333 0.000 1.119 93 I CB 1.760 39.663 38.000 -0.162 0.000 1.289 93 I HN 0.170 nan 8.210 nan 0.000 0.438 94 V N 5.629 125.431 119.914 -0.186 0.000 2.487 94 V HA 0.330 4.451 4.120 0.001 0.000 0.298 94 V C -0.338 175.732 176.094 -0.041 0.000 1.028 94 V CA -0.813 61.406 62.300 -0.136 0.000 0.860 94 V CB 1.651 33.414 31.823 -0.099 0.000 0.991 94 V HN 0.649 nan 8.190 nan 0.000 0.427 95 Q N 4.355 124.125 119.800 -0.049 0.000 2.241 95 Q HA 0.590 4.930 4.340 0.001 0.000 0.254 95 Q C -0.740 175.258 176.000 -0.005 0.000 0.917 95 Q CA -0.725 55.064 55.803 -0.024 0.000 0.919 95 Q CB 2.179 30.894 28.738 -0.038 0.000 1.237 95 Q HN 0.887 nan 8.270 nan 0.000 0.434 96 K N 0.643 121.053 120.400 0.017 0.000 2.375 96 K HA 0.576 4.896 4.320 0.001 0.000 0.249 96 K C -0.159 176.448 176.600 0.011 0.000 0.942 96 K CA -0.968 55.336 56.287 0.029 0.000 0.806 96 K CB 2.201 34.734 32.500 0.054 0.000 1.227 96 K HN 0.428 nan 8.250 nan 0.000 0.430 97 R N 0.481 120.948 120.500 -0.056 0.000 2.437 97 R HA 0.237 4.578 4.340 0.001 0.000 0.257 97 R C 0.018 176.136 176.300 -0.304 0.000 0.927 97 R CA -0.399 55.533 56.100 -0.280 0.000 1.078 97 R CB 0.515 30.621 30.300 -0.324 0.000 1.161 97 R HN 0.396 nan 8.270 nan 0.000 0.529 98 R N -1.300 119.171 120.500 -0.048 0.000 2.947 98 R HA 0.295 4.635 4.340 0.001 0.000 0.253 98 R C 0.747 177.114 176.300 0.112 0.000 1.208 98 R CA -0.777 55.312 56.100 -0.020 0.000 1.012 98 R CB 0.145 30.451 30.300 0.009 0.000 1.267 98 R HN 0.042 nan 8.270 nan 0.000 0.473 99 H N -0.512 118.594 119.070 0.059 0.000 2.293 99 H HA -0.020 4.537 4.556 0.001 0.000 0.300 99 H C 0.540 175.901 175.328 0.056 0.000 1.082 99 H CA 1.338 57.414 56.048 0.046 0.000 1.308 99 H CB 0.196 29.973 29.762 0.025 0.000 1.375 99 H HN 0.273 nan 8.280 nan 0.000 0.495 100 S N -0.040 115.788 115.700 0.213 0.000 2.564 100 S HA 0.100 4.570 4.470 0.001 0.000 0.278 100 S C 1.638 176.323 174.600 0.141 0.000 1.333 100 S CA -0.175 58.135 58.200 0.183 0.000 1.048 100 S CB 1.270 64.588 63.200 0.198 0.000 0.900 100 S HN 0.462 nan 8.310 nan 0.000 0.505 101 G N 2.931 111.796 108.800 0.108 0.000 2.448 101 G HA2 -0.106 3.854 3.960 0.001 0.000 0.219 101 G HA3 -0.106 3.854 3.960 0.001 0.000 0.219 101 G C 0.794 175.617 174.900 -0.127 0.000 1.127 101 G CA 0.521 45.595 45.100 -0.043 0.000 0.766 101 G HN 0.740 nan 8.290 nan 0.000 0.552 102 F N 1.322 121.294 119.950 0.037 0.000 2.615 102 F HA 0.421 4.949 4.527 0.001 0.000 0.297 102 F C 1.862 177.650 175.800 -0.019 0.000 1.124 102 F CA -0.098 57.917 58.000 0.025 0.000 1.451 102 F CB 0.258 39.277 39.000 0.032 0.000 1.103 102 F HN 0.110 nan 8.300 nan 0.000 0.569 103 A N -0.565 122.323 122.820 0.113 0.000 2.347 103 A HA 0.357 4.678 4.320 0.001 0.000 0.287 103 A C -0.194 177.351 177.584 -0.066 0.000 1.199 103 A CA -0.265 51.722 52.037 -0.084 0.000 0.851 103 A CB -1.007 17.940 19.000 -0.088 0.000 1.118 103 A HN 0.669 nan 8.150 nan 0.000 0.525 104 H N 0.461 119.565 119.070 0.055 0.000 2.791 104 H HA -0.179 4.377 4.556 0.001 0.000 0.302 104 H C 0.565 175.912 175.328 0.032 0.000 1.198 104 H CA 1.297 57.364 56.048 0.031 0.000 1.145 104 H CB -2.243 27.517 29.762 -0.002 0.000 1.385 104 H HN 0.996 nan 8.280 nan 0.000 0.409 105 T N -3.323 111.299 114.554 0.112 0.000 2.888 105 T HA 0.355 4.705 4.350 0.001 0.000 0.288 105 T C 0.733 175.491 174.700 0.097 0.000 1.063 105 T CA -0.421 61.730 62.100 0.084 0.000 1.010 105 T CB 2.302 71.192 68.868 0.037 0.000 1.214 105 T HN 0.208 nan 8.240 nan 0.000 0.533 106 D N 0.204 120.664 120.400 0.100 0.000 2.427 106 D HA 0.041 4.681 4.640 0.001 0.000 0.224 106 D C 1.442 177.833 176.300 0.151 0.000 1.157 106 D CA -0.389 53.693 54.000 0.136 0.000 0.828 106 D CB 0.078 40.973 40.800 0.159 0.000 0.974 106 D HN 0.312 nan 8.370 nan 0.000 0.498 107 L N 1.125 122.389 121.223 0.068 0.000 2.017 107 L HA -0.094 4.247 4.340 0.001 0.000 0.208 107 L C 1.709 178.633 176.870 0.089 0.000 1.073 107 L CA 1.921 56.745 54.840 -0.027 0.000 0.745 107 L CB -0.791 41.027 42.059 -0.401 0.000 0.894 107 L HN -0.067 nan 8.230 nan 0.000 0.432 108 D N -0.963 119.585 120.400 0.246 0.000 2.117 108 D HA -0.235 4.406 4.640 0.001 0.000 0.197 108 D C 2.158 178.619 176.300 0.269 0.000 0.987 108 D CA 1.445 55.688 54.000 0.405 0.000 0.829 108 D CB -0.165 40.897 40.800 0.436 0.000 0.961 108 D HN 0.309 nan 8.370 nan 0.000 0.460 109 L N -0.366 120.975 121.223 0.198 0.000 2.046 109 L HA -0.137 4.204 4.340 0.001 0.000 0.208 109 L C 2.139 179.074 176.870 0.108 0.000 1.077 109 L CA 1.646 56.569 54.840 0.139 0.000 0.747 109 L CB -1.052 41.078 42.059 0.119 0.000 0.896 109 L HN 0.195 nan 8.230 nan 0.000 0.432 110 Y N -0.988 119.304 120.300 -0.013 0.000 2.181 110 Y HA -0.249 4.302 4.550 0.001 0.000 0.288 110 Y C 2.132 178.002 175.900 -0.050 0.000 1.146 110 Y CA 1.696 59.728 58.100 -0.113 0.000 1.164 110 Y CB -0.110 38.212 38.460 -0.229 0.000 0.982 110 Y HN 0.168 nan 8.280 nan 0.000 0.515 111 L N 0.697 121.970 121.223 0.083 0.000 2.056 111 L HA -0.176 4.165 4.340 0.001 0.000 0.207 111 L C 2.277 179.169 176.870 0.037 0.000 1.078 111 L CA 1.682 56.526 54.840 0.007 0.000 0.749 111 L CB -1.250 40.798 42.059 -0.018 0.000 0.901 111 L HN 0.177 nan 8.230 nan 0.000 0.433 112 K N -0.522 119.947 120.400 0.114 0.000 2.057 112 K HA -0.176 4.145 4.320 0.001 0.000 0.207 112 K C 2.079 178.672 176.600 -0.012 0.000 1.049 112 K CA 1.231 57.569 56.287 0.085 0.000 0.931 112 K CB -0.052 32.503 32.500 0.092 0.000 0.714 112 K HN 0.284 nan 8.250 nan 0.000 0.440 113 E N 0.347 120.504 120.200 -0.073 0.000 2.077 113 E HA -0.161 4.190 4.350 0.001 0.000 0.193 113 E C 1.256 177.758 176.600 -0.164 0.000 0.989 113 E CA 0.955 57.283 56.400 -0.120 0.000 0.800 113 E CB 0.264 29.865 29.700 -0.166 0.000 0.746 113 E HN 0.190 nan 8.360 nan 0.000 0.452 114 E N -0.744 119.297 120.200 -0.264 0.000 2.479 114 E HA 0.051 4.401 4.350 0.001 0.000 0.193 114 E C 0.691 177.207 176.600 -0.140 0.000 1.049 114 E CA 0.550 56.809 56.400 -0.235 0.000 0.870 114 E CB 0.701 30.171 29.700 -0.383 0.000 0.944 114 E HN 0.340 nan 8.360 nan 0.000 0.492 115 G N 2.216 110.968 108.800 -0.080 0.000 2.323 115 G HA2 -0.300 3.660 3.960 0.001 0.000 0.292 115 G HA3 -0.300 3.660 3.960 0.001 0.000 0.292 115 G C 0.144 175.042 174.900 -0.004 0.000 1.040 115 G CA 0.211 45.298 45.100 -0.022 0.000 0.942 115 G HN 0.260 nan 8.290 nan 0.000 0.506 116 I N 0.705 121.278 120.570 0.005 0.000 2.365 116 I HA 0.290 4.461 4.170 0.001 0.000 0.291 116 I C 1.179 177.407 176.117 0.185 0.000 1.004 116 I CA -0.176 61.144 61.300 0.034 0.000 1.311 116 I CB 1.225 39.194 38.000 -0.050 0.000 1.401 116 I HN 0.318 nan 8.210 nan 0.000 0.491 117 D N 2.672 123.186 120.400 0.189 0.000 2.449 117 D HA 0.053 4.693 4.640 0.001 0.000 0.210 117 D C 0.107 176.539 176.300 0.220 0.000 1.094 117 D CA 0.192 54.332 54.000 0.233 0.000 0.846 117 D CB 0.609 41.498 40.800 0.148 0.000 1.003 117 D HN 0.339 nan 8.370 nan 0.000 0.504 118 T N 0.747 115.363 114.554 0.103 0.000 2.886 118 T HA 0.513 4.863 4.350 0.001 0.000 0.292 118 T C -0.538 174.107 174.700 -0.093 0.000 1.012 118 T CA -0.711 61.352 62.100 -0.061 0.000 0.982 118 T CB 2.535 71.157 68.868 -0.410 0.000 1.018 118 T HN 0.104 nan 8.240 nan 0.000 0.451 119 V N 0.847 120.728 119.914 -0.055 0.000 2.555 119 V HA 0.944 5.065 4.120 0.001 0.000 0.302 119 V C -0.259 175.808 176.094 -0.044 0.000 1.038 119 V CA -0.919 61.354 62.300 -0.046 0.000 0.887 119 V CB 1.493 33.303 31.823 -0.022 0.000 0.991 119 V HN 0.728 nan 8.190 nan 0.000 0.434 120 V N 6.151 126.038 119.914 -0.046 0.000 2.540 120 V HA 0.715 4.836 4.120 0.001 0.000 0.302 120 V C -1.121 174.939 176.094 -0.057 0.000 1.035 120 V CA -0.576 61.670 62.300 -0.089 0.000 0.873 120 V CB 1.498 33.191 31.823 -0.217 0.000 0.992 120 V HN 0.864 nan 8.190 nan 0.000 0.428 121 L N 6.418 127.614 121.223 -0.044 0.000 2.295 121 L HA 0.863 5.204 4.340 0.001 0.000 0.285 121 L C 0.438 177.310 176.870 0.004 0.000 1.035 121 L CA 0.506 55.344 54.840 -0.004 0.000 0.806 121 L CB 1.639 43.708 42.059 0.016 0.000 1.214 121 L HN 1.073 nan 8.230 nan 0.000 0.426 122 T N -0.299 114.274 114.554 0.032 0.000 2.864 122 T HA 0.942 5.293 4.350 0.001 0.000 0.299 122 T C -0.116 174.630 174.700 0.076 0.000 1.166 122 T CA -0.131 62.002 62.100 0.055 0.000 1.007 122 T CB 2.025 70.936 68.868 0.072 0.000 1.219 122 T HN 1.218 nan 8.240 nan 0.000 0.506 123 G N -0.223 108.625 108.800 0.081 0.000 2.384 123 G HA2 0.313 4.273 3.960 0.001 0.000 0.204 123 G HA3 0.313 4.273 3.960 0.001 0.000 0.204 123 G C -1.427 173.529 174.900 0.094 0.000 1.237 123 G CA -0.262 44.895 45.100 0.095 0.000 1.060 123 G HN 1.552 nan 8.290 nan 0.000 0.514 124 V N -0.252 119.731 119.914 0.115 0.000 3.049 124 V HA 0.741 4.862 4.120 0.001 0.000 0.309 124 V C -0.871 175.351 176.094 0.215 0.000 1.148 124 V CA -0.771 61.625 62.300 0.160 0.000 0.990 124 V CB 2.057 33.958 31.823 0.129 0.000 1.039 124 V HN 0.797 nan 8.190 nan 0.000 0.430 125 W N 1.705 122.925 121.300 -0.133 0.000 2.303 125 W HA 0.455 5.115 4.660 0.000 0.000 0.334 125 W C 1.569 178.052 176.519 -0.059 0.000 1.197 125 W CA -0.705 56.581 57.345 -0.097 0.000 1.262 125 W CB -0.177 29.209 29.460 -0.124 0.000 1.153 125 W HN 0.625 nan 8.180 nan 0.000 0.596 126 T N 1.217 115.896 114.554 0.209 0.000 2.746 126 T HA -0.245 4.106 4.350 0.001 0.000 0.267 126 T C 1.198 175.940 174.700 0.071 0.000 1.039 126 T CA 2.081 64.246 62.100 0.108 0.000 1.142 126 T CB -0.207 68.700 68.868 0.065 0.000 0.866 126 T HN 0.591 nan 8.240 nan 0.000 0.444 127 N N 0.554 119.311 118.700 0.095 0.000 2.336 127 N HA 0.157 4.897 4.740 0.001 0.000 0.189 127 N C 0.998 176.555 175.510 0.078 0.000 1.113 127 N CA -0.046 53.056 53.050 0.088 0.000 0.858 127 N CB 0.251 38.781 38.487 0.071 0.000 0.970 127 N HN 0.199 nan 8.380 nan 0.000 0.471 128 V N -0.470 119.460 119.914 0.028 0.000 4.535 128 V HA -0.000 4.120 4.120 0.001 0.000 0.173 128 V C 1.990 177.964 176.094 -0.200 0.000 1.036 128 V CA -0.109 62.080 62.300 -0.185 0.000 1.412 128 V CB -0.516 31.024 31.823 -0.473 0.000 1.991 128 V HN 0.328 nan 8.190 nan 0.000 0.469 129 C N 0.569 119.720 119.300 -0.248 0.000 2.425 129 C HA -0.064 4.397 4.460 0.001 0.000 0.277 129 C C 2.774 177.769 174.990 0.009 0.000 1.280 129 C CA 0.816 59.763 59.018 -0.119 0.000 1.744 129 C CB -0.702 26.966 27.740 -0.119 0.000 1.989 129 C HN 0.497 nan 8.230 nan 0.000 0.491 130 V N 1.533 121.468 119.914 0.035 0.000 2.343 130 V HA -0.198 3.923 4.120 0.001 0.000 0.247 130 V C 2.685 178.829 176.094 0.083 0.000 1.051 130 V CA 2.289 64.630 62.300 0.068 0.000 1.036 130 V CB -0.705 31.163 31.823 0.074 0.000 0.654 130 V HN 0.499 nan 8.190 nan 0.000 0.451 131 R N 0.615 121.160 120.500 0.076 0.000 2.081 131 R HA -0.141 4.200 4.340 0.001 0.000 0.235 131 R C 2.455 178.841 176.300 0.144 0.000 1.131 131 R CA 2.252 58.421 56.100 0.116 0.000 0.960 131 R CB -1.087 29.279 30.300 0.110 0.000 0.856 131 R HN 0.384 nan 8.270 nan 0.000 0.436 132 S N -0.957 114.807 115.700 0.107 0.000 2.368 132 S HA -0.108 4.362 4.470 0.001 0.000 0.225 132 S C 1.645 176.340 174.600 0.159 0.000 1.030 132 S CA 1.749 60.024 58.200 0.124 0.000 0.999 132 S CB -0.468 62.810 63.200 0.130 0.000 0.844 132 S HN 0.628 nan 8.310 nan 0.000 0.459 133 T N 1.953 116.616 114.554 0.181 0.000 2.746 133 T HA -0.000 4.350 4.350 0.001 0.000 0.267 133 T C 2.038 176.903 174.700 0.276 0.000 1.039 133 T CA 1.284 63.545 62.100 0.268 0.000 1.142 133 T CB -0.618 68.370 68.868 0.199 0.000 0.866 133 T HN 0.501 nan 8.240 nan 0.000 0.444 134 A N 1.284 124.235 122.820 0.217 0.000 1.902 134 A HA -0.117 4.204 4.320 0.001 0.000 0.217 134 A C 2.561 180.300 177.584 0.259 0.000 1.181 134 A CA 2.014 54.198 52.037 0.245 0.000 0.623 134 A CB -1.226 17.916 19.000 0.237 0.000 0.818 134 A HN 0.461 nan 8.150 nan 0.000 0.443 135 T N 0.273 114.943 114.554 0.194 0.000 2.746 135 T HA -0.121 4.229 4.350 0.001 0.000 0.267 135 T C 1.455 176.106 174.700 -0.080 0.000 1.039 135 T CA 1.647 63.744 62.100 -0.004 0.000 1.142 135 T CB -0.430 68.416 68.868 -0.037 0.000 0.866 135 T HN 0.477 nan 8.240 nan 0.000 0.444 136 D N 1.245 121.604 120.400 -0.068 0.000 2.144 136 D HA 0.032 4.673 4.640 0.001 0.000 0.199 136 D C 2.289 178.284 176.300 -0.508 0.000 0.984 136 D CA 1.068 54.910 54.000 -0.264 0.000 0.834 136 D CB -0.466 40.207 40.800 -0.213 0.000 0.955 136 D HN 0.397 nan 8.370 nan 0.000 0.465 137 A N 0.851 123.474 122.820 -0.328 0.000 1.877 137 A HA -0.116 4.205 4.320 0.001 0.000 0.216 137 A C 2.166 179.775 177.584 0.042 0.000 1.186 137 A CA 0.755 52.721 52.037 -0.119 0.000 0.620 137 A CB -0.750 18.366 19.000 0.193 0.000 0.822 137 A HN 0.245 nan 8.150 nan 0.000 0.443 138 L N -0.582 120.655 121.223 0.023 0.000 2.083 138 L HA -0.178 4.162 4.340 0.001 0.000 0.209 138 L C 2.798 179.615 176.870 -0.089 0.000 1.083 138 L CA 1.805 56.647 54.840 0.004 0.000 0.752 138 L CB -0.774 41.289 42.059 0.007 0.000 0.899 138 L HN 0.450 nan 8.230 nan 0.000 0.433 139 A N -0.602 122.133 122.820 -0.143 0.000 2.070 139 A HA -0.169 4.152 4.320 0.001 0.000 0.220 139 A C 1.595 179.081 177.584 -0.163 0.000 1.159 139 A CA 1.310 53.253 52.037 -0.156 0.000 0.656 139 A CB -0.386 18.513 19.000 -0.169 0.000 0.800 139 A HN 0.545 nan 8.150 nan 0.000 0.453 140 N N -0.929 117.658 118.700 -0.189 0.000 2.251 140 N HA 0.316 5.057 4.740 0.001 0.000 0.217 140 N C 0.596 175.881 175.510 -0.375 0.000 1.124 140 N CA 0.778 53.696 53.050 -0.220 0.000 0.843 140 N CB 0.615 39.009 38.487 -0.155 0.000 1.024 140 N HN 0.558 nan 8.380 nan 0.000 0.501 141 A N -0.196 122.467 122.820 -0.260 0.000 2.952 141 A HA -0.257 4.064 4.320 0.001 0.000 0.252 141 A C -0.445 176.956 177.584 -0.305 0.000 1.323 141 A CA 0.628 52.511 52.037 -0.257 0.000 0.957 141 A CB -2.598 16.249 19.000 -0.256 0.000 1.130 141 A HN 0.364 nan 8.150 nan 0.000 0.799 142 Y N 0.018 120.310 120.300 -0.014 0.000 2.304 142 Y HA 0.500 5.050 4.550 0.001 0.000 0.327 142 Y C 1.064 176.974 175.900 0.016 0.000 1.209 142 Y CA 0.063 58.172 58.100 0.015 0.000 1.299 142 Y CB 0.573 39.063 38.460 0.050 0.000 1.249 142 Y HN 0.309 nan 8.280 nan 0.000 0.519 143 K N 1.249 121.752 120.400 0.171 0.000 2.237 143 K HA 0.492 4.813 4.320 0.001 0.000 0.270 143 K C -1.170 175.488 176.600 0.097 0.000 1.015 143 K CA -0.379 55.968 56.287 0.101 0.000 0.949 143 K CB 0.730 33.262 32.500 0.055 0.000 0.976 143 K HN 0.336 nan 8.250 nan 0.000 0.472 144 V N 4.197 124.159 119.914 0.081 0.000 2.540 144 V HA 0.455 4.575 4.120 0.001 0.000 0.302 144 V C -0.361 175.740 176.094 0.011 0.000 1.035 144 V CA -0.844 61.494 62.300 0.063 0.000 0.873 144 V CB 1.380 33.276 31.823 0.121 0.000 0.992 144 V HN 0.601 nan 8.190 nan 0.000 0.428 145 I N 2.900 123.459 120.570 -0.018 0.000 2.433 145 I HA 0.506 4.677 4.170 0.001 0.000 0.292 145 I C -0.061 176.022 176.117 -0.055 0.000 1.001 145 I CA -0.185 61.093 61.300 -0.036 0.000 1.119 145 I CB 2.363 40.341 38.000 -0.037 0.000 1.289 145 I HN 0.544 nan 8.210 nan 0.000 0.438 146 T N 6.712 121.230 114.554 -0.060 0.000 2.779 146 T HA 0.435 4.786 4.350 0.001 0.000 0.280 146 T C -0.468 174.204 174.700 -0.046 0.000 0.987 146 T CA -0.451 61.614 62.100 -0.058 0.000 0.966 146 T CB 1.136 69.955 68.868 -0.081 0.000 0.933 146 T HN 0.077 nan 8.240 nan 0.000 0.442 147 L N 4.096 125.298 121.223 -0.036 0.000 2.268 147 L HA 0.288 4.629 4.340 0.001 0.000 0.289 147 L C 1.771 178.657 176.870 0.028 0.000 1.064 147 L CA 0.163 54.994 54.840 -0.015 0.000 0.824 147 L CB 0.646 42.688 42.059 -0.029 0.000 1.202 147 L HN 0.872 nan 8.230 nan 0.000 0.433 148 S N 1.355 117.076 115.700 0.035 0.000 2.382 148 S HA -0.140 4.330 4.470 0.001 0.000 0.228 148 S C 0.943 175.622 174.600 0.132 0.000 1.027 148 S CA 1.069 59.319 58.200 0.084 0.000 0.991 148 S CB -0.195 63.037 63.200 0.053 0.000 0.823 148 S HN 0.698 nan 8.310 nan 0.000 0.469 149 D N 0.508 120.945 120.400 0.062 0.000 2.363 149 D HA 0.242 4.882 4.640 0.001 0.000 0.214 149 D C 1.337 177.644 176.300 0.012 0.000 1.093 149 D CA 0.401 54.415 54.000 0.023 0.000 0.837 149 D CB -0.504 40.300 40.800 0.008 0.000 0.948 149 D HN 0.484 nan 8.370 nan 0.000 0.507 150 G N -0.062 108.759 108.800 0.035 0.000 3.088 150 G HA2 0.169 4.130 3.960 0.001 0.000 0.217 150 G HA3 0.169 4.130 3.960 0.001 0.000 0.217 150 G C 0.447 175.373 174.900 0.042 0.000 1.159 150 G CA 0.318 45.438 45.100 0.033 0.000 0.760 150 G HN 0.394 nan 8.290 nan 0.000 0.550 151 T N -2.548 112.050 114.554 0.073 0.000 2.916 151 T HA 0.814 5.164 4.350 0.001 0.000 0.292 151 T C -0.614 174.122 174.700 0.059 0.000 1.055 151 T CA -0.306 61.856 62.100 0.104 0.000 1.009 151 T CB 2.625 71.583 68.868 0.149 0.000 1.118 151 T HN 0.713 nan 8.240 nan 0.000 0.497 152 A N 0.583 123.428 122.820 0.041 0.000 2.599 152 A HA 0.920 5.240 4.320 0.001 0.000 0.290 152 A C -0.452 177.098 177.584 -0.056 0.000 1.101 152 A CA -0.650 51.315 52.037 -0.122 0.000 0.674 152 A CB 1.411 20.286 19.000 -0.209 0.000 1.277 152 A HN 1.196 nan 8.150 nan 0.000 0.419 153 S N -1.197 114.391 115.700 -0.186 0.000 2.794 153 S HA 0.475 4.946 4.470 0.001 0.000 0.299 153 S C 0.873 175.119 174.600 -0.589 0.000 1.179 153 S CA 0.189 58.169 58.200 -0.367 0.000 0.838 153 S CB 1.538 64.623 63.200 -0.193 0.000 1.206 153 S HN 0.837 nan 8.310 nan 0.000 0.523 154 K N -0.083 119.733 120.400 -0.974 0.000 2.097 154 K HA -0.028 4.293 4.320 0.001 0.000 0.206 154 K C 0.548 176.901 176.600 -0.412 0.000 1.049 154 K CA 1.734 57.528 56.287 -0.821 0.000 0.933 154 K CB -0.370 31.487 32.500 -1.071 0.000 0.717 154 K HN 0.732 nan 8.250 nan 0.000 0.442 155 T N -3.310 111.050 114.554 -0.322 0.000 2.906 155 T HA 0.240 4.590 4.350 0.001 0.000 0.295 155 T C 0.493 175.104 174.700 -0.149 0.000 1.075 155 T CA -0.927 61.061 62.100 -0.185 0.000 1.005 155 T CB 1.822 70.620 68.868 -0.117 0.000 1.136 155 T HN 0.088 nan 8.240 nan 0.000 0.498 156 E N 0.614 120.753 120.200 -0.102 0.000 2.150 156 E HA -0.060 4.291 4.350 0.001 0.000 0.193 156 E C 0.926 177.511 176.600 -0.026 0.000 0.985 156 E CA 0.779 57.142 56.400 -0.061 0.000 0.814 156 E CB 0.068 29.735 29.700 -0.054 0.000 0.752 156 E HN 0.751 nan 8.360 nan 0.000 0.466 160 E N 0.962 121.071 120.200 -0.151 0.000 2.051 160 E HA -0.165 4.186 4.350 0.001 0.000 0.192 160 E C 1.989 178.538 176.600 -0.086 0.000 0.991 160 E CA 1.847 58.181 56.400 -0.111 0.000 0.799 160 E CB -0.183 29.521 29.700 0.007 0.000 0.748 160 E HN 0.555 nan 8.360 nan 0.000 0.449 161 Y N -0.716 119.558 120.300 -0.044 0.000 2.439 161 Y HA 0.199 4.749 4.550 0.000 0.000 0.292 161 Y C 1.914 177.783 175.900 -0.052 0.000 1.130 161 Y CA 0.888 58.967 58.100 -0.035 0.000 1.254 161 Y CB -1.136 37.321 38.460 -0.005 0.000 1.000 161 Y HN -0.024 nan 8.280 nan 0.000 0.554 162 G N 1.773 110.461 108.800 -0.188 0.000 2.421 162 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 162 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 162 G C 1.668 176.492 174.900 -0.126 0.000 1.171 162 G CA 1.248 46.274 45.100 -0.123 0.000 0.775 162 G HN 0.480 nan 8.290 nan 0.000 0.543 163 L N 0.322 121.400 121.223 -0.242 0.000 2.131 163 L HA -0.088 4.252 4.340 0.001 0.000 0.210 163 L C 2.749 179.548 176.870 -0.119 0.000 1.092 163 L CA 0.682 55.392 54.840 -0.217 0.000 0.759 163 L CB -0.421 41.467 42.059 -0.285 0.000 0.903 163 L HN 0.192 nan 8.230 nan 0.000 0.435 164 N N 0.253 118.920 118.700 -0.054 0.000 2.084 164 N HA -0.194 4.546 4.740 0.001 0.000 0.190 164 N C 1.428 176.930 175.510 -0.012 0.000 1.030 164 N CA 1.563 54.605 53.050 -0.013 0.000 0.849 164 N CB -0.078 38.438 38.487 0.049 0.000 1.012 164 N HN 0.282 nan 8.380 nan 0.000 0.423 165 D N 0.664 121.076 120.400 0.020 0.000 2.117 165 D HA -0.050 4.590 4.640 0.001 0.000 0.198 165 D C 2.158 178.397 176.300 -0.101 0.000 0.982 165 D CA 0.447 54.472 54.000 0.040 0.000 0.828 165 D CB -0.295 40.577 40.800 0.120 0.000 0.967 165 D HN 0.227 nan 8.370 nan 0.000 0.464 166 L N 0.779 121.878 121.223 -0.208 0.000 2.131 166 L HA -0.155 4.185 4.340 0.001 0.000 0.210 166 L C 2.403 178.972 176.870 -0.503 0.000 1.092 166 L CA 1.236 55.790 54.840 -0.477 0.000 0.759 166 L CB -0.449 41.436 42.059 -0.290 0.000 0.903 166 L HN 0.064 nan 8.230 nan 0.000 0.435 167 S N -0.242 115.302 115.700 -0.260 0.000 2.474 167 S HA -0.124 4.347 4.470 0.001 0.000 0.235 167 S C 1.873 176.382 174.600 -0.152 0.000 0.997 167 S CA 0.655 58.748 58.200 -0.178 0.000 0.949 167 S CB -0.508 62.633 63.200 -0.098 0.000 0.766 167 S HN 0.370 nan 8.310 nan 0.000 0.517 168 I N 0.537 121.020 120.570 -0.145 0.000 2.226 168 I HA -0.080 4.091 4.170 0.001 0.000 0.245 168 I C 1.605 177.769 176.117 0.078 0.000 1.100 168 I CA 1.476 62.782 61.300 0.011 0.000 1.374 168 I CB -0.170 37.924 38.000 0.157 0.000 1.057 168 I HN 0.603 nan 8.210 nan 0.000 0.413 169 F N -2.269 117.684 119.950 0.004 0.000 2.775 169 F HA 0.507 5.034 4.527 0.000 0.000 0.313 169 F C 0.113 175.917 175.800 0.006 0.000 1.121 169 F CA -0.526 57.476 58.000 0.004 0.000 1.206 169 F CB -0.312 38.689 39.000 0.002 0.000 1.052 169 F HN -0.337 nan 8.300 nan 0.000 0.524 170 T N 1.139 115.537 114.554 -0.261 0.000 2.900 170 T HA 0.652 5.003 4.350 0.001 0.000 0.303 170 T C -0.881 173.750 174.700 -0.116 0.000 1.142 170 T CA -0.486 61.498 62.100 -0.193 0.000 1.007 170 T CB 1.555 70.204 68.868 -0.365 0.000 1.156 170 T HN 0.343 nan 8.240 nan 0.000 0.490 171 K N 2.364 122.729 120.400 -0.058 0.000 2.262 171 K HA 0.726 5.047 4.320 0.001 0.000 0.282 171 K C -0.171 176.403 176.600 -0.043 0.000 1.066 171 K CA -0.486 55.779 56.287 -0.036 0.000 0.901 171 K CB 0.409 32.908 32.500 -0.002 0.000 1.089 171 K HN 0.519 nan 8.250 nan 0.000 0.476 175 V N 1.166 121.106 119.914 0.045 0.000 2.343 175 V HA -0.088 4.032 4.120 0.001 0.000 0.247 175 V C 2.438 178.553 176.094 0.035 0.000 1.051 175 V CA 2.302 64.637 62.300 0.059 0.000 1.036 175 V CB -0.757 31.089 31.823 0.039 0.000 0.654 175 V HN 0.913 nan 8.190 nan 0.000 0.451 176 D N -0.427 119.971 120.400 -0.003 0.000 2.144 176 D HA -0.175 4.465 4.640 0.001 0.000 0.200 176 D C 2.315 178.592 176.300 -0.038 0.000 0.978 176 D CA 1.162 55.134 54.000 -0.047 0.000 0.833 176 D CB -0.157 40.620 40.800 -0.038 0.000 0.961 176 D HN 0.528 nan 8.370 nan 0.000 0.470 177 Q N -0.585 119.221 119.800 0.010 0.000 2.124 177 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 177 Q C 2.040 178.065 176.000 0.042 0.000 0.977 177 Q CA 1.015 56.828 55.803 0.018 0.000 0.850 177 Q CB -0.172 28.587 28.738 0.035 0.000 0.901 177 Q HN 0.381 nan 8.270 nan 0.000 0.429 178 Y N 0.948 121.232 120.300 -0.026 0.000 2.163 178 Y HA -0.203 4.347 4.550 0.001 0.000 0.288 178 Y C 1.836 177.744 175.900 0.015 0.000 1.136 178 Y CA 1.377 59.496 58.100 0.032 0.000 1.147 178 Y CB -0.166 38.346 38.460 0.087 0.000 0.987 178 Y HN -0.004 nan 8.280 nan 0.000 0.509 179 I N 0.516 120.928 120.570 -0.264 0.000 2.226 179 I HA -0.347 3.824 4.170 0.001 0.000 0.245 179 I C 2.678 178.598 176.117 -0.327 0.000 1.100 179 I CA 1.931 62.804 61.300 -0.713 0.000 1.374 179 I CB -0.564 36.863 38.000 -0.954 0.000 1.057 179 I HN 0.352 nan 8.210 nan 0.000 0.413 180 Q N 1.411 121.093 119.800 -0.196 0.000 2.124 180 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 180 Q C 2.176 178.134 176.000 -0.070 0.000 0.977 180 Q CA 1.865 57.608 55.803 -0.100 0.000 0.850 180 Q CB -0.173 28.523 28.738 -0.071 0.000 0.901 180 Q HN 0.524 nan 8.270 nan 0.000 0.429 181 A N -0.388 122.366 122.820 -0.111 0.000 2.172 181 A HA -0.104 4.217 4.320 0.001 0.000 0.216 181 A C 0.759 178.213 177.584 -0.217 0.000 1.154 181 A CA 0.381 52.321 52.037 -0.162 0.000 0.701 181 A CB -0.734 18.149 19.000 -0.195 0.000 0.789 181 A HN 0.634 nan 8.150 nan 0.000 0.465 182 W N 0.501 121.709 121.300 -0.154 0.000 3.387 182 W HA 0.418 5.079 4.660 0.001 0.000 0.403 182 W C 0.254 176.778 176.519 0.008 0.000 1.073 182 W CA -0.118 57.192 57.345 -0.057 0.000 1.866 182 W CB 0.202 29.703 29.460 0.069 0.000 0.981 182 W HN 0.221 nan 8.180 nan 0.000 0.802 183 E N 0.000 120.275 120.200 0.124 0.000 2.725 183 E HA 0.000 4.351 4.350 0.001 0.000 0.291 183 E CA 0.000 56.457 56.400 0.095 0.000 0.976 183 E CB 0.000 29.750 29.700 0.083 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440