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 3jza_1_A DATA FIRST_RESID 4 DATA SEQUENCE EYDYLFKLLL IGDSGVGKSC LLLRFADDTY TESYISTIGV DFKIRTIELD DATA SEQUENCE GKTIKLQIWD TAGQERFRTI TSSYYRGAHG IIVVYDVTDQ ESYANVKQWL DATA SEQUENCE QEIDRYASEN VNKLLVGNKS DLTTKKVVDN TTAKEFADSL GIPFLETSXX DATA SEQUENCE NATNVEQAFM TMAAEIKKRM 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.143 176.600 -0.762 0.000 1.382 4 E CA 0.000 56.047 56.400 -0.589 0.000 0.976 4 E CB 0.000 29.539 29.700 -0.269 0.000 0.812 5 Y N 0.377 120.633 120.300 -0.075 0.000 2.570 5 Y HA 0.314 4.863 4.550 -0.001 0.000 0.345 5 Y C 0.756 176.566 175.900 -0.150 0.000 1.014 5 Y CA -0.906 57.136 58.100 -0.098 0.000 1.063 5 Y CB 1.452 39.855 38.460 -0.095 0.000 1.272 5 Y HN 0.492 nan 8.280 nan 0.000 0.477 6 D N 0.271 120.659 120.400 -0.020 0.000 2.194 6 D HA -0.065 4.575 4.640 -0.001 0.000 0.204 6 D C -0.619 175.323 176.300 -0.596 0.000 0.964 6 D CA 1.780 55.597 54.000 -0.305 0.000 0.846 6 D CB 0.240 40.877 40.800 -0.271 0.000 0.962 6 D HN 0.385 nan 8.370 nan 0.000 0.490 7 Y N -0.709 119.538 120.300 -0.088 0.000 2.534 7 Y HA 0.464 5.013 4.550 -0.001 0.000 0.345 7 Y C -0.573 175.095 175.900 -0.386 0.000 1.031 7 Y CA -0.909 57.041 58.100 -0.249 0.000 1.022 7 Y CB 2.217 40.341 38.460 -0.559 0.000 1.292 7 Y HN -0.287 nan 8.280 nan 0.000 0.459 8 L N 3.633 124.783 121.223 -0.122 0.000 2.372 8 L HA 0.665 5.005 4.340 -0.001 0.000 0.274 8 L C -2.037 174.824 176.870 -0.015 0.000 0.988 8 L CA -0.527 54.217 54.840 -0.161 0.000 0.833 8 L CB 0.575 42.614 42.059 -0.033 0.000 1.236 8 L HN 0.453 nan 8.230 nan 0.000 0.410 9 F N 3.484 123.365 119.950 -0.115 0.000 2.427 9 F HA 0.495 5.022 4.527 -0.001 0.000 0.346 9 F C 0.075 175.970 175.800 0.158 0.000 1.120 9 F CA -1.191 56.678 58.000 -0.220 0.000 1.033 9 F CB 1.572 40.457 39.000 -0.192 0.000 1.126 9 F HN 0.304 nan 8.300 nan 0.000 0.462 10 K N 4.671 125.471 120.400 0.667 0.000 2.234 10 K HA 0.626 4.945 4.320 -0.001 0.000 0.277 10 K C -0.936 175.936 176.600 0.452 0.000 1.038 10 K CA -0.357 56.279 56.287 0.581 0.000 0.888 10 K CB 1.328 34.080 32.500 0.421 0.000 1.091 10 K HN 0.514 nan 8.250 nan 0.000 0.467 11 L N 4.023 125.507 121.223 0.436 0.000 2.329 11 L HA 0.491 4.830 4.340 -0.001 0.000 0.279 11 L C -0.819 176.243 176.870 0.321 0.000 1.014 11 L CA -1.205 53.834 54.840 0.333 0.000 0.814 11 L CB 1.196 43.444 42.059 0.314 0.000 1.257 11 L HN 0.396 nan 8.230 nan 0.000 0.424 12 L N 3.719 125.074 121.223 0.220 0.000 2.287 12 L HA 0.493 4.833 4.340 -0.001 0.000 0.287 12 L C -0.899 176.076 176.870 0.175 0.000 1.022 12 L CA -0.368 54.578 54.840 0.178 0.000 0.814 12 L CB 1.535 43.645 42.059 0.085 0.000 1.217 12 L HN 0.439 nan 8.230 nan 0.000 0.420 13 L N 6.844 128.168 121.223 0.168 0.000 2.262 13 L HA 0.560 4.899 4.340 -0.001 0.000 0.288 13 L C -0.850 176.114 176.870 0.157 0.000 1.035 13 L CA 0.132 55.064 54.840 0.154 0.000 0.820 13 L CB 0.765 42.897 42.059 0.122 0.000 1.204 13 L HN 0.485 nan 8.230 nan 0.000 0.424 14 I N 5.042 125.727 120.570 0.190 0.000 2.362 14 I HA 0.765 4.935 4.170 -0.001 0.000 0.289 14 I C 0.376 176.644 176.117 0.252 0.000 0.994 14 I CA -0.401 61.034 61.300 0.226 0.000 1.158 14 I CB 1.560 39.735 38.000 0.290 0.000 1.315 14 I HN 0.746 nan 8.210 nan 0.000 0.451 15 G N 4.187 113.127 108.800 0.233 0.000 2.596 15 G HA2 0.232 4.191 3.960 -0.001 0.000 0.296 15 G HA3 0.232 4.191 3.960 -0.001 0.000 0.296 15 G C -1.693 173.345 174.900 0.230 0.000 1.513 15 G CA -0.678 44.587 45.100 0.276 0.000 0.851 15 G HN 0.364 nan 8.290 nan 0.000 0.548 16 D N 0.159 120.731 120.400 0.286 0.000 2.384 16 D HA 0.469 5.109 4.640 -0.001 0.000 0.244 16 D C 1.041 177.424 176.300 0.138 0.000 1.251 16 D CA 0.253 54.382 54.000 0.214 0.000 0.961 16 D CB 0.943 41.895 40.800 0.255 0.000 1.116 16 D HN 0.248 nan 8.370 nan 0.000 0.484 17 S N -0.817 114.944 115.700 0.101 0.000 2.572 17 S HA 0.419 4.888 4.470 -0.001 0.000 0.279 17 S C 1.202 175.847 174.600 0.076 0.000 1.341 17 S CA 0.332 58.576 58.200 0.074 0.000 1.043 17 S CB 0.975 64.206 63.200 0.052 0.000 0.887 17 S HN 0.670 nan 8.310 nan 0.000 0.516 18 G N 0.283 109.120 108.800 0.062 0.000 2.143 18 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.249 18 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.249 18 G C 0.541 175.478 174.900 0.061 0.000 0.981 18 G CA 0.299 45.432 45.100 0.055 0.000 0.665 18 G HN 1.415 nan 8.290 nan 0.000 0.528 19 V N -2.680 117.277 119.914 0.072 0.000 3.578 19 V HA 0.650 4.769 4.120 -0.001 0.000 0.290 19 V C 1.623 177.744 176.094 0.045 0.000 1.376 19 V CA 1.202 63.543 62.300 0.069 0.000 1.083 19 V CB 0.200 32.086 31.823 0.105 0.000 0.911 19 V HN 2.222 nan 8.190 nan 0.000 0.433 20 G N 1.200 110.028 108.800 0.046 0.000 2.203 20 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.231 20 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.231 20 G C 0.500 175.427 174.900 0.045 0.000 1.058 20 G CA 0.475 45.597 45.100 0.037 0.000 0.781 20 G HN 0.504 nan 8.290 nan 0.000 0.496 21 K N 0.514 120.949 120.400 0.058 0.000 2.152 21 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 21 K C 2.899 179.538 176.600 0.064 0.000 1.048 21 K CA 1.789 58.117 56.287 0.069 0.000 0.933 21 K CB -0.204 32.340 32.500 0.075 0.000 0.721 21 K HN 0.709 nan 8.250 nan 0.000 0.447 22 S N 0.919 116.649 115.700 0.050 0.000 2.374 22 S HA -0.239 4.230 4.470 -0.001 0.000 0.227 22 S C 2.249 176.885 174.600 0.061 0.000 1.037 22 S CA 1.561 59.788 58.200 0.045 0.000 1.024 22 S CB -1.097 62.123 63.200 0.033 0.000 0.861 22 S HN 0.351 nan 8.310 nan 0.000 0.456 23 C N 1.006 120.342 119.300 0.060 0.000 2.398 23 C HA 0.019 4.478 4.460 -0.001 0.000 0.282 23 C C 2.190 177.247 174.990 0.111 0.000 1.275 23 C CA 0.494 59.553 59.018 0.068 0.000 1.797 23 C CB -1.690 26.078 27.740 0.048 0.000 1.991 23 C HN 0.501 nan 8.230 nan 0.000 0.505 24 L N -0.555 120.753 121.223 0.140 0.000 2.607 24 L HA 0.222 4.562 4.340 -0.001 0.000 0.228 24 L C 1.596 178.657 176.870 0.318 0.000 1.123 24 L CA 1.171 56.165 54.840 0.257 0.000 0.890 24 L CB -0.244 41.962 42.059 0.246 0.000 1.103 24 L HN 0.303 nan 8.230 nan 0.000 0.468 25 L N -1.624 119.707 121.223 0.180 0.000 2.808 25 L HA 0.159 4.498 4.340 -0.001 0.000 0.246 25 L C 1.544 178.526 176.870 0.187 0.000 1.153 25 L CA -0.015 54.913 54.840 0.146 0.000 0.956 25 L CB 0.132 42.203 42.059 0.021 0.000 1.270 25 L HN 0.195 nan 8.230 nan 0.000 0.528 26 L N -0.160 121.153 121.223 0.151 0.000 2.275 26 L HA -0.087 4.252 4.340 -0.001 0.000 0.215 26 L C 2.160 179.069 176.870 0.065 0.000 1.119 26 L CA 0.857 55.754 54.840 0.095 0.000 0.790 26 L CB -0.347 41.755 42.059 0.072 0.000 0.919 26 L HN 0.308 nan 8.230 nan 0.000 0.443 27 R N -0.552 119.980 120.500 0.054 0.000 2.334 27 R HA 0.202 4.541 4.340 -0.001 0.000 0.220 27 R C -0.257 175.852 176.300 -0.318 0.000 0.917 27 R CA 0.049 56.073 56.100 -0.125 0.000 1.073 27 R CB -0.173 30.014 30.300 -0.188 0.000 1.056 27 R HN 0.150 nan 8.270 nan 0.000 0.506 28 F N -0.099 119.768 119.950 -0.140 0.000 2.432 28 F HA 0.587 5.114 4.527 -0.000 0.000 0.329 28 F C 0.688 176.436 175.800 -0.087 0.000 1.076 28 F CA -1.027 56.894 58.000 -0.131 0.000 1.018 28 F CB 1.215 40.121 39.000 -0.156 0.000 1.201 28 F HN -0.160 nan 8.300 nan 0.000 0.489 29 A N 0.817 123.702 122.820 0.108 0.000 2.430 29 A HA 0.607 4.926 4.320 -0.001 0.000 0.300 29 A C -1.415 176.185 177.584 0.026 0.000 1.124 29 A CA -0.864 51.195 52.037 0.038 0.000 0.766 29 A CB 1.024 20.022 19.000 -0.003 0.000 1.328 29 A HN 0.615 nan 8.150 nan 0.000 0.424 30 D N 1.104 121.500 120.400 -0.008 0.000 2.255 30 D HA 0.286 4.926 4.640 -0.001 0.000 0.249 30 D C -0.557 175.727 176.300 -0.027 0.000 1.078 30 D CA 0.165 54.145 54.000 -0.034 0.000 0.896 30 D CB 1.167 41.942 40.800 -0.042 0.000 1.194 30 D HN 0.457 nan 8.370 nan 0.000 0.429 31 D N -0.036 120.347 120.400 -0.029 0.000 2.361 31 D HA 0.107 4.746 4.640 -0.001 0.000 0.239 31 D C -0.232 175.959 176.300 -0.182 0.000 1.200 31 D CA 0.140 54.078 54.000 -0.104 0.000 0.915 31 D CB 0.718 41.453 40.800 -0.108 0.000 1.170 31 D HN 0.234 nan 8.370 nan 0.000 0.444 32 T N 0.093 114.460 114.554 -0.312 0.000 2.770 32 T HA 0.513 4.863 4.350 -0.001 0.000 0.283 32 T C -0.553 173.936 174.700 -0.352 0.000 0.988 32 T CA -0.710 61.261 62.100 -0.215 0.000 0.957 32 T CB 0.293 69.088 68.868 -0.121 0.000 0.930 32 T HN 0.166 nan 8.240 nan 0.000 0.443 33 Y N 1.201 121.495 120.300 -0.009 0.000 2.468 33 Y HA 0.504 5.053 4.550 -0.000 0.000 0.342 33 Y C 1.737 177.638 175.900 0.002 0.000 1.021 33 Y CA -0.957 57.144 58.100 0.001 0.000 1.079 33 Y CB 2.473 40.930 38.460 -0.006 0.000 1.226 33 Y HN 0.824 nan 8.280 nan 0.000 0.460 34 T N -2.871 111.791 114.554 0.179 0.000 3.014 34 T HA 0.086 4.435 4.350 -0.001 0.000 0.250 34 T C 0.370 175.143 174.700 0.123 0.000 1.060 34 T CA -0.116 62.054 62.100 0.117 0.000 1.040 34 T CB -0.110 68.801 68.868 0.071 0.000 0.971 34 T HN 0.484 nan 8.240 nan 0.000 0.497 35 E N 2.104 122.409 120.200 0.175 0.000 2.585 35 E HA 0.121 4.471 4.350 -0.001 0.000 0.252 35 E C 1.058 177.703 176.600 0.076 0.000 0.981 35 E CA 0.141 56.616 56.400 0.126 0.000 0.943 35 E CB 0.309 30.093 29.700 0.139 0.000 0.923 35 E HN 0.279 nan 8.360 nan 0.000 0.486 36 S N 4.052 119.799 115.700 0.079 0.000 2.359 36 S HA -0.234 4.236 4.470 -0.001 0.000 0.224 36 S C 1.403 176.043 174.600 0.067 0.000 1.035 36 S CA 1.411 59.650 58.200 0.066 0.000 1.018 36 S CB -0.537 62.707 63.200 0.073 0.000 0.876 36 S HN 0.757 nan 8.310 nan 0.000 0.448 37 Y N 1.883 122.165 120.300 -0.030 0.000 2.200 37 Y HA 0.015 4.565 4.550 -0.001 0.000 0.290 37 Y C 1.863 177.714 175.900 -0.081 0.000 1.137 37 Y CA 0.905 58.978 58.100 -0.045 0.000 1.163 37 Y CB -0.399 38.039 38.460 -0.038 0.000 0.988 37 Y HN 0.183 nan 8.280 nan 0.000 0.518 38 I N -0.897 119.554 120.570 -0.197 0.000 2.315 38 I HA -0.282 3.888 4.170 -0.001 0.000 0.248 38 I C 2.326 178.261 176.117 -0.303 0.000 1.117 38 I CA 1.436 62.506 61.300 -0.383 0.000 1.404 38 I CB -0.519 37.136 38.000 -0.574 0.000 1.071 38 I HN 0.073 nan 8.210 nan 0.000 0.419 39 S N 0.228 115.830 115.700 -0.162 0.000 2.419 39 S HA -0.171 4.299 4.470 -0.001 0.000 0.233 39 S C 2.130 176.662 174.600 -0.113 0.000 1.016 39 S CA 1.872 60.018 58.200 -0.090 0.000 0.974 39 S CB -0.516 62.676 63.200 -0.014 0.000 0.786 39 S HN 0.662 nan 8.310 nan 0.000 0.492 40 T N -0.745 113.718 114.554 -0.152 0.000 2.951 40 T HA 0.163 4.512 4.350 -0.001 0.000 0.268 40 T C 1.496 176.085 174.700 -0.185 0.000 1.073 40 T CA 0.772 62.784 62.100 -0.147 0.000 1.134 40 T CB -0.120 68.665 68.868 -0.138 0.000 0.884 40 T HN 0.430 nan 8.240 nan 0.000 0.479 41 I N -0.520 119.889 120.570 -0.269 0.000 4.530 41 I HA 0.488 4.658 4.170 -0.001 0.000 0.318 41 I C 1.030 177.015 176.117 -0.221 0.000 1.257 41 I CA 0.868 62.014 61.300 -0.257 0.000 1.301 41 I CB 0.868 38.651 38.000 -0.361 0.000 1.297 41 I HN 0.617 nan 8.210 nan 0.000 0.451 42 G N 1.203 109.849 108.800 -0.257 0.000 2.698 42 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.225 42 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.225 42 G C -0.592 174.134 174.900 -0.290 0.000 1.345 42 G CA -0.277 44.678 45.100 -0.242 0.000 0.871 42 G HN 1.018 nan 8.290 nan 0.000 0.540 43 V N -3.908 115.812 119.914 -0.322 0.000 3.156 43 V HA 0.897 5.016 4.120 -0.001 0.000 0.311 43 V C 0.487 176.383 176.094 -0.330 0.000 1.208 43 V CA 0.525 62.590 62.300 -0.391 0.000 1.063 43 V CB 2.108 33.470 31.823 -0.768 0.000 1.098 43 V HN 1.381 nan 8.190 nan 0.000 0.452 44 D N -0.275 119.980 120.400 -0.242 0.000 2.395 44 D HA 0.208 4.847 4.640 -0.001 0.000 0.213 44 D C 0.075 176.319 176.300 -0.092 0.000 1.110 44 D CA 0.030 53.981 54.000 -0.081 0.000 0.835 44 D CB -0.105 40.751 40.800 0.093 0.000 0.965 44 D HN 0.624 nan 8.370 nan 0.000 0.505 45 F N -0.503 119.291 119.950 -0.260 0.000 2.579 45 F HA 0.787 5.313 4.527 -0.001 0.000 0.324 45 F C -0.289 175.322 175.800 -0.316 0.000 1.058 45 F CA -1.267 56.441 58.000 -0.487 0.000 0.944 45 F CB 1.688 40.005 39.000 -1.138 0.000 1.245 45 F HN -0.408 nan 8.300 nan 0.000 0.477 46 K N 2.122 122.477 120.400 -0.075 0.000 2.444 46 K HA 0.783 5.103 4.320 -0.001 0.000 0.252 46 K C -1.323 175.349 176.600 0.121 0.000 0.993 46 K CA -0.999 55.287 56.287 -0.000 0.000 0.847 46 K CB 3.254 35.742 32.500 -0.020 0.000 1.340 46 K HN 0.862 nan 8.250 nan 0.000 0.446 47 I N -1.930 118.767 120.570 0.213 0.000 2.969 47 I HA 0.686 4.856 4.170 -0.001 0.000 0.307 47 I C -1.124 175.057 176.117 0.106 0.000 1.149 47 I CA -1.034 60.381 61.300 0.192 0.000 1.008 47 I CB 2.387 40.428 38.000 0.069 0.000 1.232 47 I HN 0.701 nan 8.210 nan 0.000 0.435 48 R N 1.414 121.881 120.500 -0.054 0.000 2.712 48 R HA 0.680 5.019 4.340 -0.001 0.000 0.272 48 R C -1.736 174.450 176.300 -0.190 0.000 1.032 48 R CA -0.808 55.166 56.100 -0.209 0.000 0.874 48 R CB 1.651 31.646 30.300 -0.507 0.000 1.256 48 R HN 0.634 nan 8.270 nan 0.000 0.468 49 T N 2.100 116.565 114.554 -0.149 0.000 2.841 49 T HA 0.613 4.963 4.350 -0.001 0.000 0.283 49 T C -0.054 174.588 174.700 -0.097 0.000 1.000 49 T CA -0.716 61.324 62.100 -0.101 0.000 0.977 49 T CB 0.947 69.829 68.868 0.022 0.000 0.979 49 T HN 0.549 nan 8.240 nan 0.000 0.446 50 I N -0.863 119.656 120.570 -0.085 0.000 3.108 50 I HA 0.755 4.925 4.170 -0.001 0.000 0.312 50 I C -0.927 175.178 176.117 -0.020 0.000 1.095 50 I CA -1.138 60.128 61.300 -0.057 0.000 1.000 50 I CB 2.412 40.376 38.000 -0.060 0.000 1.229 50 I HN 0.367 nan 8.210 nan 0.000 0.454 51 E N 3.325 123.521 120.200 -0.006 0.000 2.191 51 E HA 0.619 4.969 4.350 -0.001 0.000 0.263 51 E C -1.560 175.052 176.600 0.020 0.000 0.881 51 E CA -0.611 55.797 56.400 0.014 0.000 0.757 51 E CB 2.779 32.486 29.700 0.012 0.000 1.147 51 E HN 0.483 nan 8.360 nan 0.000 0.414 52 L N 2.883 124.127 121.223 0.034 0.000 2.409 52 L HA 0.306 4.646 4.340 -0.001 0.000 0.272 52 L C -0.378 176.523 176.870 0.052 0.000 0.980 52 L CA -0.695 54.169 54.840 0.039 0.000 0.826 52 L CB 1.647 43.731 42.059 0.041 0.000 1.268 52 L HN 0.504 nan 8.230 nan 0.000 0.407 53 D N 2.934 123.359 120.400 0.043 0.000 2.837 53 D HA -0.200 4.440 4.640 -0.001 0.000 0.230 53 D C 1.088 177.421 176.300 0.055 0.000 1.152 53 D CA 1.489 55.517 54.000 0.047 0.000 0.736 53 D CB -0.801 40.032 40.800 0.054 0.000 1.084 53 D HN 1.147 nan 8.370 nan 0.000 0.429 54 G N -1.088 107.740 108.800 0.047 0.000 2.176 54 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.253 54 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.253 54 G C 0.169 175.102 174.900 0.056 0.000 0.979 54 G CA 0.542 45.668 45.100 0.042 0.000 0.641 54 G HN 0.322 nan 8.290 nan 0.000 0.530 55 K N 1.151 121.602 120.400 0.085 0.000 2.244 55 K HA 0.564 4.883 4.320 -0.001 0.000 0.260 55 K C -0.273 176.389 176.600 0.103 0.000 0.951 55 K CA -0.378 55.983 56.287 0.124 0.000 0.826 55 K CB 1.625 34.288 32.500 0.272 0.000 1.108 55 K HN 0.099 nan 8.250 nan 0.000 0.433 56 T N 3.656 118.263 114.554 0.088 0.000 2.749 56 T HA 0.449 4.799 4.350 -0.001 0.000 0.295 56 T C 0.454 175.217 174.700 0.105 0.000 0.936 56 T CA -0.322 61.834 62.100 0.093 0.000 1.060 56 T CB 0.098 69.025 68.868 0.098 0.000 0.904 56 T HN 0.310 nan 8.240 nan 0.000 0.500 57 I N 3.169 123.740 120.570 0.002 0.000 2.418 57 I HA 0.377 4.546 4.170 -0.001 0.000 0.287 57 I C 0.153 176.086 176.117 -0.307 0.000 1.008 57 I CA -0.902 60.276 61.300 -0.203 0.000 1.104 57 I CB 1.883 39.687 38.000 -0.326 0.000 1.264 57 I HN 0.370 nan 8.210 nan 0.000 0.438 58 K N 7.237 127.311 120.400 -0.543 0.000 2.258 58 K HA 0.539 4.859 4.320 -0.001 0.000 0.284 58 K C -1.206 175.197 176.600 -0.330 0.000 1.051 58 K CA -0.395 55.524 56.287 -0.613 0.000 0.923 58 K CB 0.748 32.569 32.500 -1.131 0.000 1.046 58 K HN 0.573 nan 8.250 nan 0.000 0.474 59 L N 4.498 125.626 121.223 -0.159 0.000 2.282 59 L HA 0.344 4.684 4.340 -0.001 0.000 0.288 59 L C -0.307 176.634 176.870 0.118 0.000 1.033 59 L CA -0.583 54.296 54.840 0.064 0.000 0.807 59 L CB 1.565 43.718 42.059 0.157 0.000 1.209 59 L HN 0.664 nan 8.230 nan 0.000 0.423 60 Q N 3.974 123.840 119.800 0.110 0.000 2.327 60 Q HA 0.546 4.885 4.340 -0.001 0.000 0.270 60 Q C -1.445 174.526 176.000 -0.048 0.000 1.022 60 Q CA -0.456 55.304 55.803 -0.072 0.000 0.773 60 Q CB 2.523 31.122 28.738 -0.232 0.000 1.251 60 Q HN 0.669 nan 8.270 nan 0.000 0.457 61 I N 3.656 124.099 120.570 -0.212 0.000 2.406 61 I HA 0.435 4.604 4.170 -0.001 0.000 0.290 61 I C -1.223 174.817 176.117 -0.127 0.000 0.999 61 I CA -0.582 60.634 61.300 -0.140 0.000 1.124 61 I CB 0.782 38.478 38.000 -0.507 0.000 1.289 61 I HN 0.678 nan 8.210 nan 0.000 0.441 62 W N 6.861 128.176 121.300 0.025 0.000 2.314 62 W HA 0.201 4.860 4.660 -0.001 0.000 0.310 62 W C -0.441 176.092 176.519 0.024 0.000 1.075 62 W CA -0.540 56.847 57.345 0.069 0.000 1.253 62 W CB 1.447 30.939 29.460 0.054 0.000 1.238 62 W HN 0.465 nan 8.180 nan 0.000 0.440 63 D N 3.309 123.814 120.400 0.174 0.000 2.500 63 D HA 0.107 4.746 4.640 -0.001 0.000 0.219 63 D C 0.004 176.383 176.300 0.132 0.000 1.137 63 D CA 0.040 54.112 54.000 0.121 0.000 0.946 63 D CB 0.633 41.466 40.800 0.055 0.000 1.022 63 D HN -0.027 nan 8.370 nan 0.000 0.518 64 T N 2.371 117.010 114.554 0.141 0.000 2.888 64 T HA 0.414 4.764 4.350 -0.001 0.000 0.301 64 T C 0.481 175.235 174.700 0.090 0.000 1.001 64 T CA -0.391 61.791 62.100 0.136 0.000 1.147 64 T CB 0.923 69.810 68.868 0.032 0.000 0.931 64 T HN 0.460 nan 8.240 nan 0.000 0.541 65 A N 2.655 125.534 122.820 0.098 0.000 2.511 65 A HA 0.522 4.841 4.320 -0.001 0.000 0.242 65 A C 1.635 179.270 177.584 0.085 0.000 1.069 65 A CA 0.167 52.247 52.037 0.073 0.000 0.763 65 A CB -0.690 18.348 19.000 0.064 0.000 1.001 65 A HN 1.570 nan 8.150 nan 0.000 0.498 66 G N 1.192 110.038 108.800 0.076 0.000 2.179 66 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.260 66 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.260 66 G C 0.981 175.948 174.900 0.111 0.000 0.977 66 G CA 1.083 46.245 45.100 0.104 0.000 0.641 66 G HN 1.353 nan 8.290 nan 0.000 0.533 67 Q N 0.636 120.490 119.800 0.090 0.000 2.181 67 Q HA -0.110 4.229 4.340 -0.001 0.000 0.205 67 Q C 2.132 178.151 176.000 0.033 0.000 0.980 67 Q CA 1.876 57.736 55.803 0.095 0.000 0.862 67 Q CB -0.632 28.138 28.738 0.053 0.000 0.905 67 Q HN 0.777 nan 8.270 nan 0.000 0.429 68 E N 0.386 120.577 120.200 -0.015 0.000 2.333 68 E HA -0.168 4.181 4.350 -0.001 0.000 0.198 68 E C 1.591 178.105 176.600 -0.143 0.000 1.007 68 E CA 0.434 56.806 56.400 -0.047 0.000 0.845 68 E CB 0.000 29.700 29.700 -0.001 0.000 0.766 68 E HN 0.262 nan 8.360 nan 0.000 0.507 69 R N 0.167 120.483 120.500 -0.307 0.000 2.161 69 R HA 0.119 4.458 4.340 -0.001 0.000 0.213 69 R C 0.144 175.961 176.300 -0.806 0.000 1.055 69 R CA 0.484 56.204 56.100 -0.633 0.000 0.996 69 R CB -0.138 29.516 30.300 -1.077 0.000 0.901 69 R HN 0.214 nan 8.270 nan 0.000 0.456 70 F N 0.773 120.723 119.950 0.000 0.000 2.453 70 F HA 0.408 4.935 4.527 -0.001 0.000 0.358 70 F C 1.048 176.840 175.800 -0.013 0.000 1.129 70 F CA -0.648 57.356 58.000 0.007 0.000 1.200 70 F CB 1.009 40.022 39.000 0.021 0.000 1.431 70 F HN -0.406 nan 8.300 nan 0.000 0.503 71 R N 0.099 120.594 120.500 -0.009 0.000 2.334 71 R HA 0.076 4.415 4.340 -0.001 0.000 0.216 71 R C 0.657 176.827 176.300 -0.216 0.000 0.905 71 R CA 0.020 55.950 56.100 -0.283 0.000 1.064 71 R CB -0.393 29.755 30.300 -0.253 0.000 1.046 71 R HN 0.515 nan 8.270 nan 0.000 0.508 72 T N -0.695 113.843 114.554 -0.026 0.000 2.928 72 T HA 0.149 4.499 4.350 -0.001 0.000 0.305 72 T C 0.655 175.316 174.700 -0.066 0.000 1.035 72 T CA -0.315 61.782 62.100 -0.004 0.000 1.145 72 T CB 0.861 69.758 68.868 0.049 0.000 0.963 72 T HN -0.144 nan 8.240 nan 0.000 0.545 73 I N 5.009 125.550 120.570 -0.048 0.000 2.291 73 I HA 0.257 4.426 4.170 -0.001 0.000 0.292 73 I C 1.266 177.462 176.117 0.131 0.000 1.064 73 I CA -0.102 61.184 61.300 -0.023 0.000 1.269 73 I CB -0.281 37.752 38.000 0.055 0.000 1.418 73 I HN 1.031 nan 8.210 nan 0.000 0.485 74 T N 1.171 115.825 114.554 0.166 0.000 2.905 74 T HA 0.304 4.654 4.350 -0.001 0.000 0.283 74 T C 1.247 175.658 174.700 -0.483 0.000 1.031 74 T CA -0.115 61.967 62.100 -0.030 0.000 1.002 74 T CB 1.461 70.295 68.868 -0.058 0.000 1.200 74 T HN 0.479 nan 8.240 nan 0.000 0.560 75 S N 0.300 115.499 115.700 -0.836 0.000 2.440 75 S HA -0.127 4.342 4.470 -0.001 0.000 0.238 75 S C 1.950 176.146 174.600 -0.673 0.000 1.010 75 S CA 1.261 58.701 58.200 -1.268 0.000 0.972 75 S CB -1.269 61.535 63.200 -0.661 0.000 0.774 75 S HN 0.661 nan 8.310 nan 0.000 0.501 76 S N 0.702 116.142 115.700 -0.433 0.000 2.440 76 S HA -0.062 4.408 4.470 -0.001 0.000 0.238 76 S C 1.173 175.515 174.600 -0.430 0.000 1.010 76 S CA 1.398 59.352 58.200 -0.410 0.000 0.972 76 S CB -0.489 62.460 63.200 -0.417 0.000 0.774 76 S HN 0.771 nan 8.310 nan 0.000 0.501 77 Y N -0.447 119.711 120.300 -0.237 0.000 2.503 77 Y HA 0.112 4.662 4.550 -0.002 0.000 0.277 77 Y C 1.841 177.751 175.900 0.017 0.000 1.102 77 Y CA 0.197 58.247 58.100 -0.083 0.000 1.261 77 Y CB -0.051 38.402 38.460 -0.010 0.000 1.096 77 Y HN 0.526 nan 8.280 nan 0.000 0.546 78 Y N -1.588 118.788 120.300 0.128 0.000 2.481 78 Y HA 0.485 5.034 4.550 -0.001 0.000 0.247 78 Y C 0.374 176.294 175.900 0.033 0.000 1.151 78 Y CA -1.021 57.138 58.100 0.098 0.000 1.238 78 Y CB 0.180 38.727 38.460 0.144 0.000 1.179 78 Y HN -0.253 nan 8.280 nan 0.000 0.524 79 R N 0.231 120.699 120.500 -0.053 0.000 2.725 79 R HA 0.529 4.869 4.340 -0.001 0.000 0.277 79 R C 0.348 176.559 176.300 -0.148 0.000 0.987 79 R CA -0.283 55.780 56.100 -0.062 0.000 0.901 79 R CB 1.642 31.884 30.300 -0.095 0.000 1.207 79 R HN 0.512 nan 8.270 nan 0.000 0.463 80 G N 0.853 109.565 108.800 -0.146 0.000 2.136 80 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.242 80 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.242 80 G C -0.500 174.257 174.900 -0.238 0.000 0.989 80 G CA 0.195 45.172 45.100 -0.204 0.000 0.682 80 G HN 0.866 nan 8.290 nan 0.000 0.522 81 A N -1.148 121.556 122.820 -0.194 0.000 2.414 81 A HA 0.806 5.125 4.320 -0.001 0.000 0.306 81 A C 0.415 177.906 177.584 -0.156 0.000 1.054 81 A CA 0.229 52.187 52.037 -0.132 0.000 0.724 81 A CB 0.720 19.702 19.000 -0.029 0.000 1.267 81 A HN 0.364 nan 8.150 nan 0.000 0.418 82 H N 1.466 120.560 119.070 0.040 0.000 2.428 82 H HA 0.263 4.819 4.556 -0.001 0.000 0.296 82 H C 1.245 176.572 175.328 -0.001 0.000 1.062 82 H CA 1.731 57.774 56.048 -0.009 0.000 1.350 82 H CB 0.429 30.159 29.762 -0.054 0.000 1.403 82 H HN 0.750 nan 8.280 nan 0.000 0.533 83 G N -0.486 108.417 108.800 0.172 0.000 2.667 83 G HA2 0.572 4.531 3.960 -0.001 0.000 0.298 83 G HA3 0.572 4.531 3.960 -0.001 0.000 0.298 83 G C -1.313 173.673 174.900 0.145 0.000 1.377 83 G CA -0.658 44.526 45.100 0.140 0.000 0.964 83 G HN 0.092 nan 8.290 nan 0.000 0.493 84 I N 1.160 121.806 120.570 0.126 0.000 2.466 84 I HA 0.417 4.586 4.170 -0.001 0.000 0.289 84 I C -0.915 175.282 176.117 0.134 0.000 1.026 84 I CA -0.693 60.691 61.300 0.140 0.000 1.078 84 I CB 2.308 40.396 38.000 0.146 0.000 1.249 84 I HN 0.200 nan 8.210 nan 0.000 0.429 85 I N 6.839 127.495 120.570 0.145 0.000 2.382 85 I HA 0.364 4.534 4.170 -0.001 0.000 0.286 85 I C -0.565 175.650 176.117 0.163 0.000 1.002 85 I CA -0.582 60.789 61.300 0.118 0.000 1.135 85 I CB 1.779 39.828 38.000 0.083 0.000 1.288 85 I HN 0.158 nan 8.210 nan 0.000 0.448 86 V N 7.118 127.144 119.914 0.186 0.000 2.384 86 V HA 0.470 4.590 4.120 -0.001 0.000 0.287 86 V C -0.191 176.057 176.094 0.256 0.000 1.020 86 V CA -0.750 61.700 62.300 0.251 0.000 0.850 86 V CB 1.720 33.718 31.823 0.291 0.000 0.987 86 V HN 0.382 nan 8.190 nan 0.000 0.436 87 V N 6.230 126.296 119.914 0.252 0.000 2.384 87 V HA 0.550 4.669 4.120 -0.001 0.000 0.287 87 V C -0.561 175.685 176.094 0.253 0.000 1.020 87 V CA -0.710 61.705 62.300 0.192 0.000 0.850 87 V CB 1.085 32.979 31.823 0.119 0.000 0.987 87 V HN 0.872 nan 8.190 nan 0.000 0.436 88 Y N 1.251 121.646 120.300 0.158 0.000 2.621 88 Y HA 0.848 5.397 4.550 -0.001 0.000 0.334 88 Y C -0.612 175.365 175.900 0.128 0.000 1.074 88 Y CA -1.542 56.640 58.100 0.136 0.000 1.149 88 Y CB 1.448 39.997 38.460 0.149 0.000 1.302 88 Y HN 0.518 nan 8.280 nan 0.000 0.501 89 D N 0.892 121.393 120.400 0.169 0.000 2.280 89 D HA 0.192 4.832 4.640 -0.001 0.000 0.236 89 D C 0.230 176.634 176.300 0.173 0.000 1.082 89 D CA -0.434 53.607 54.000 0.068 0.000 0.834 89 D CB 2.116 42.975 40.800 0.097 0.000 1.100 89 D HN 0.549 nan 8.370 nan 0.000 0.486 90 V N 3.254 123.197 119.914 0.048 0.000 2.970 90 V HA -0.132 3.988 4.120 -0.001 0.000 0.260 90 V C 2.140 178.313 176.094 0.133 0.000 1.100 90 V CA 2.221 64.611 62.300 0.149 0.000 1.122 90 V CB -0.440 31.410 31.823 0.046 0.000 0.721 90 V HN 0.822 nan 8.190 nan 0.000 0.483 91 T N -3.024 111.585 114.554 0.091 0.000 3.129 91 T HA 0.032 4.382 4.350 -0.001 0.000 0.251 91 T C 0.368 175.112 174.700 0.073 0.000 1.117 91 T CA 0.229 62.369 62.100 0.066 0.000 1.034 91 T CB -0.043 68.851 68.868 0.044 0.000 0.968 91 T HN 0.361 nan 8.240 nan 0.000 0.526 92 D N 0.430 120.897 120.400 0.112 0.000 2.386 92 D HA 0.259 4.898 4.640 -0.001 0.000 0.247 92 D C 0.757 177.123 176.300 0.110 0.000 1.336 92 D CA -0.445 53.614 54.000 0.098 0.000 0.976 92 D CB 1.916 42.773 40.800 0.096 0.000 1.257 92 D HN -0.047 nan 8.370 nan 0.000 0.570 93 Q N 2.611 122.447 119.800 0.061 0.000 2.124 93 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 93 Q C 1.592 177.611 176.000 0.033 0.000 0.977 93 Q CA 1.926 57.755 55.803 0.043 0.000 0.850 93 Q CB 0.088 28.830 28.738 0.006 0.000 0.901 93 Q HN 0.720 nan 8.270 nan 0.000 0.429 94 E N -1.162 119.044 120.200 0.010 0.000 2.204 94 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 94 E C 1.852 178.409 176.600 -0.072 0.000 0.989 94 E CA 1.223 57.602 56.400 -0.035 0.000 0.824 94 E CB -0.265 29.420 29.700 -0.025 0.000 0.756 94 E HN 0.260 nan 8.360 nan 0.000 0.477 95 S N -0.225 115.474 115.700 -0.002 0.000 2.348 95 S HA -0.197 4.273 4.470 -0.001 0.000 0.221 95 S C 1.732 176.293 174.600 -0.065 0.000 1.033 95 S CA 1.297 59.505 58.200 0.014 0.000 1.010 95 S CB -0.565 62.736 63.200 0.168 0.000 0.891 95 S HN 0.587 nan 8.310 nan 0.000 0.442 96 Y N 2.183 122.383 120.300 -0.167 0.000 2.145 96 Y HA -0.076 4.474 4.550 -0.000 0.000 0.286 96 Y C 2.371 178.007 175.900 -0.441 0.000 1.145 96 Y CA 1.368 59.182 58.100 -0.476 0.000 1.148 96 Y CB -1.079 37.041 38.460 -0.567 0.000 0.981 96 Y HN 0.265 nan 8.280 nan 0.000 0.507 97 A N 0.790 123.385 122.820 -0.375 0.000 1.892 97 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 97 A C 2.132 179.356 177.584 -0.599 0.000 1.188 97 A CA 2.106 53.867 52.037 -0.460 0.000 0.631 97 A CB -0.918 17.947 19.000 -0.225 0.000 0.822 97 A HN 0.625 nan 8.150 nan 0.000 0.447 98 N N 0.133 118.468 118.700 -0.607 0.000 2.084 98 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 98 N C 1.959 176.591 175.510 -1.463 0.000 1.030 98 N CA 2.168 54.627 53.050 -0.985 0.000 0.849 98 N CB -0.843 37.050 38.487 -0.990 0.000 1.012 98 N HN 0.561 nan 8.380 nan 0.000 0.423 99 V N -0.020 119.260 119.914 -1.057 0.000 2.594 99 V HA -0.127 3.993 4.120 -0.001 0.000 0.253 99 V C 2.249 178.060 176.094 -0.472 0.000 1.069 99 V CA 1.721 63.630 62.300 -0.652 0.000 1.082 99 V CB -0.558 31.183 31.823 -0.137 0.000 0.680 99 V HN 0.189 nan 8.190 nan 0.000 0.469 100 K N 0.353 120.289 120.400 -0.775 0.000 2.026 100 K HA -0.276 4.044 4.320 -0.001 0.000 0.208 100 K C 2.451 178.790 176.600 -0.436 0.000 1.048 100 K CA 2.053 57.835 56.287 -0.842 0.000 0.929 100 K CB -0.336 31.337 32.500 -1.379 0.000 0.713 100 K HN 0.712 nan 8.250 nan 0.000 0.439 101 Q N -0.359 119.158 119.800 -0.472 0.000 2.050 101 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 101 Q C 1.731 177.713 176.000 -0.031 0.000 0.980 101 Q CA 1.929 57.578 55.803 -0.256 0.000 0.840 101 Q CB -0.150 28.410 28.738 -0.296 0.000 0.898 101 Q HN 0.425 nan 8.270 nan 0.000 0.424 102 W N 0.619 121.871 121.300 -0.079 0.000 2.358 102 W HA -0.110 4.550 4.660 -0.000 0.000 0.303 102 W C 2.073 178.599 176.519 0.013 0.000 1.208 102 W CA 0.510 57.819 57.345 -0.060 0.000 1.274 102 W CB -0.975 28.429 29.460 -0.094 0.000 1.138 102 W HN 0.260 nan 8.180 nan 0.000 0.515 103 L N 0.063 121.447 121.223 0.269 0.000 2.093 103 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 103 L C 2.631 179.625 176.870 0.207 0.000 1.085 103 L CA 1.324 56.313 54.840 0.248 0.000 0.755 103 L CB -0.723 41.510 42.059 0.290 0.000 0.904 103 L HN 0.016 nan 8.230 nan 0.000 0.435 104 Q N -0.276 119.652 119.800 0.214 0.000 2.061 104 Q HA -0.267 4.073 4.340 -0.001 0.000 0.204 104 Q C 2.092 178.136 176.000 0.074 0.000 0.984 104 Q CA 1.895 57.782 55.803 0.140 0.000 0.846 104 Q CB -0.120 28.673 28.738 0.091 0.000 0.902 104 Q HN 0.542 nan 8.270 nan 0.000 0.421 105 E N 0.311 120.579 120.200 0.113 0.000 2.106 105 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 105 E C 1.991 178.696 176.600 0.175 0.000 0.984 105 E CA 0.800 57.288 56.400 0.146 0.000 0.806 105 E CB -0.065 29.770 29.700 0.225 0.000 0.750 105 E HN 0.370 nan 8.360 nan 0.000 0.458 106 I N 1.324 122.008 120.570 0.190 0.000 2.286 106 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 106 I C 2.277 178.446 176.117 0.086 0.000 1.115 106 I CA 1.244 62.669 61.300 0.208 0.000 1.392 106 I CB -0.182 37.961 38.000 0.237 0.000 1.065 106 I HN 0.073 nan 8.210 nan 0.000 0.418 107 D N 0.928 121.352 120.400 0.039 0.000 2.144 107 D HA -0.248 4.391 4.640 -0.001 0.000 0.199 107 D C 2.324 178.551 176.300 -0.121 0.000 0.984 107 D CA 1.275 55.259 54.000 -0.026 0.000 0.834 107 D CB -0.051 40.734 40.800 -0.026 0.000 0.955 107 D HN 0.078 nan 8.370 nan 0.000 0.465 108 R N -1.416 118.957 120.500 -0.213 0.000 2.081 108 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 108 R C 1.404 177.336 176.300 -0.614 0.000 1.131 108 R CA 1.440 57.262 56.100 -0.463 0.000 0.960 108 R CB -0.170 29.717 30.300 -0.688 0.000 0.856 108 R HN 0.355 nan 8.270 nan 0.000 0.436 109 Y N -0.943 119.155 120.300 -0.336 0.000 2.507 109 Y HA 0.386 4.937 4.550 0.000 0.000 0.263 109 Y C 0.876 176.489 175.900 -0.479 0.000 1.093 109 Y CA -0.027 57.703 58.100 -0.616 0.000 1.285 109 Y CB 0.134 37.738 38.460 -1.427 0.000 1.115 109 Y HN 0.046 nan 8.280 nan 0.000 0.533 110 A N 0.466 123.213 122.820 -0.121 0.000 2.386 110 A HA 0.324 4.643 4.320 -0.001 0.000 0.248 110 A C 0.688 178.288 177.584 0.027 0.000 1.082 110 A CA -0.150 51.923 52.037 0.061 0.000 0.789 110 A CB 0.050 19.122 19.000 0.121 0.000 1.025 110 A HN 0.193 nan 8.150 nan 0.000 0.490 111 S N -0.099 115.634 115.700 0.056 0.000 2.558 111 S HA -0.009 4.460 4.470 -0.001 0.000 0.288 111 S C 1.048 175.656 174.600 0.013 0.000 1.318 111 S CA 0.344 58.560 58.200 0.027 0.000 1.056 111 S CB 0.046 63.263 63.200 0.028 0.000 0.853 111 S HN 0.679 nan 8.310 nan 0.000 0.505 112 E N 2.970 123.170 120.200 0.000 0.000 2.267 112 E HA -0.162 4.188 4.350 -0.001 0.000 0.197 112 E C 0.888 177.488 176.600 -0.001 0.000 0.998 112 E CA 0.930 57.327 56.400 -0.005 0.000 0.830 112 E CB -0.176 29.518 29.700 -0.010 0.000 0.751 112 E HN 0.621 nan 8.360 nan 0.000 0.491 113 N N 0.167 118.869 118.700 0.003 0.000 2.501 113 N HA -0.019 4.721 4.740 -0.001 0.000 0.195 113 N C -0.863 174.646 175.510 -0.001 0.000 1.213 113 N CA 0.223 53.273 53.050 -0.000 0.000 0.864 113 N CB 0.465 38.954 38.487 0.003 0.000 0.999 113 N HN -0.125 nan 8.380 nan 0.000 0.454 114 V N 0.960 120.879 119.914 0.009 0.000 2.398 114 V HA 0.237 4.356 4.120 -0.001 0.000 0.286 114 V C 0.016 176.123 176.094 0.021 0.000 1.026 114 V CA -1.016 61.295 62.300 0.018 0.000 0.868 114 V CB 1.398 33.243 31.823 0.037 0.000 0.982 114 V HN 0.124 nan 8.190 nan 0.000 0.443 115 N N 4.021 122.733 118.700 0.021 0.000 2.530 115 N HA 0.416 5.156 4.740 -0.001 0.000 0.273 115 N C -0.493 175.044 175.510 0.045 0.000 1.173 115 N CA -0.054 53.009 53.050 0.022 0.000 0.967 115 N CB 0.744 39.239 38.487 0.013 0.000 1.109 115 N HN 0.632 nan 8.380 nan 0.000 0.453 116 K N 1.125 121.548 120.400 0.039 0.000 2.444 116 K HA 0.703 5.022 4.320 -0.001 0.000 0.252 116 K C -1.570 175.057 176.600 0.045 0.000 0.993 116 K CA -0.954 55.367 56.287 0.056 0.000 0.847 116 K CB 2.181 34.715 32.500 0.057 0.000 1.340 116 K HN 0.201 nan 8.250 nan 0.000 0.446 117 L N 1.713 122.973 121.223 0.062 0.000 2.543 117 L HA 0.380 4.720 4.340 -0.001 0.000 0.265 117 L C -2.097 174.840 176.870 0.112 0.000 0.945 117 L CA -0.741 54.131 54.840 0.054 0.000 0.869 117 L CB 1.875 43.927 42.059 -0.012 0.000 1.294 117 L HN 0.582 nan 8.230 nan 0.000 0.405 118 L N 6.014 127.343 121.223 0.178 0.000 2.264 118 L HA 0.739 5.079 4.340 -0.001 0.000 0.289 118 L C -1.129 175.922 176.870 0.302 0.000 1.044 118 L CA -0.070 54.959 54.840 0.314 0.000 0.807 118 L CB 1.465 43.789 42.059 0.442 0.000 1.192 118 L HN 0.417 nan 8.230 nan 0.000 0.425 119 V N 4.635 124.693 119.914 0.239 0.000 2.409 119 V HA 0.626 4.745 4.120 -0.001 0.000 0.291 119 V C 0.558 176.589 176.094 -0.104 0.000 1.020 119 V CA -0.501 61.816 62.300 0.029 0.000 0.848 119 V CB 1.392 33.191 31.823 -0.039 0.000 0.990 119 V HN 0.895 nan 8.190 nan 0.000 0.430 120 G N 2.847 111.494 108.800 -0.255 0.000 2.404 120 G HA2 0.419 4.379 3.960 -0.001 0.000 0.316 120 G HA3 0.419 4.379 3.960 -0.001 0.000 0.316 120 G C -0.446 174.211 174.900 -0.405 0.000 1.074 120 G CA -0.330 44.322 45.100 -0.747 0.000 0.989 120 G HN 0.616 nan 8.290 nan 0.000 0.430 121 N N 1.039 119.512 118.700 -0.378 0.000 2.466 121 N HA 0.576 5.316 4.740 -0.001 0.000 0.294 121 N C -0.530 174.911 175.510 -0.115 0.000 1.129 121 N CA -0.706 52.239 53.050 -0.175 0.000 0.931 121 N CB 1.705 40.128 38.487 -0.107 0.000 1.193 121 N HN 0.341 nan 8.380 nan 0.000 0.500 122 K N 0.915 121.279 120.400 -0.060 0.000 2.690 122 K HA 0.409 4.728 4.320 -0.001 0.000 0.243 122 K C -0.498 176.095 176.600 -0.013 0.000 0.982 122 K CA -0.430 55.841 56.287 -0.026 0.000 0.955 122 K CB 0.423 32.912 32.500 -0.018 0.000 1.185 122 K HN 0.431 nan 8.250 nan 0.000 0.467 123 S N 2.084 117.783 115.700 -0.002 0.000 2.371 123 S HA 0.010 4.480 4.470 -0.001 0.000 0.224 123 S C -0.182 174.422 174.600 0.007 0.000 1.029 123 S CA 0.892 59.095 58.200 0.005 0.000 0.978 123 S CB -0.114 63.094 63.200 0.012 0.000 0.833 123 S HN 0.714 nan 8.310 nan 0.000 0.466 124 D N -0.788 119.617 120.400 0.008 0.000 2.619 124 D HA 0.521 5.160 4.640 -0.001 0.000 0.241 124 D C 0.766 177.071 176.300 0.008 0.000 1.087 124 D CA -0.307 53.698 54.000 0.009 0.000 0.851 124 D CB 1.327 42.134 40.800 0.011 0.000 1.474 124 D HN 0.007 nan 8.370 nan 0.000 0.478 125 L N 0.497 121.724 121.223 0.007 0.000 2.450 125 L HA 0.198 4.538 4.340 -0.001 0.000 0.224 125 L C 1.714 178.588 176.870 0.008 0.000 1.149 125 L CA 2.578 57.422 54.840 0.007 0.000 0.816 125 L CB -1.839 40.223 42.059 0.006 0.000 0.932 125 L HN 0.808 nan 8.230 nan 0.000 0.449 126 T N -2.778 111.781 114.554 0.009 0.000 3.016 126 T HA 0.378 4.727 4.350 -0.001 0.000 0.271 126 T C 1.044 175.750 174.700 0.010 0.000 0.968 126 T CA 0.686 62.791 62.100 0.009 0.000 0.891 126 T CB -0.215 68.657 68.868 0.008 0.000 1.149 126 T HN 0.613 nan 8.240 nan 0.000 0.524 127 T N -0.202 114.359 114.554 0.012 0.000 2.754 127 T HA 0.554 4.903 4.350 -0.001 0.000 0.286 127 T C -0.121 174.588 174.700 0.015 0.000 0.997 127 T CA -0.561 61.548 62.100 0.014 0.000 0.982 127 T CB 1.131 70.009 68.868 0.018 0.000 1.027 127 T HN 0.199 nan 8.240 nan 0.000 0.529 128 K N 0.762 121.172 120.400 0.017 0.000 2.185 128 K HA 0.334 4.653 4.320 -0.001 0.000 0.269 128 K C -0.164 176.449 176.600 0.023 0.000 0.987 128 K CA -0.751 55.546 56.287 0.017 0.000 0.865 128 K CB 1.207 33.715 32.500 0.013 0.000 1.090 128 K HN 0.602 nan 8.250 nan 0.000 0.450 129 K N 1.890 122.303 120.400 0.022 0.000 2.350 129 K HA 0.070 4.390 4.320 -0.001 0.000 0.279 129 K C 0.332 176.947 176.600 0.025 0.000 1.027 129 K CA -0.004 56.301 56.287 0.030 0.000 0.969 129 K CB 0.825 33.343 32.500 0.029 0.000 0.954 129 K HN 0.375 nan 8.250 nan 0.000 0.474 130 V N 0.519 120.452 119.914 0.031 0.000 3.356 130 V HA 0.272 4.391 4.120 -0.001 0.000 0.274 130 V C -0.462 175.626 176.094 -0.009 0.000 1.631 130 V CA -0.337 61.970 62.300 0.011 0.000 1.025 130 V CB 0.564 32.394 31.823 0.011 0.000 0.840 130 V HN 0.323 nan 8.190 nan 0.000 0.419 131 V N 3.138 123.058 119.914 0.011 0.000 2.368 131 V HA 0.380 4.499 4.120 -0.001 0.000 0.266 131 V C 0.061 176.117 176.094 -0.064 0.000 1.045 131 V CA -0.193 62.069 62.300 -0.063 0.000 0.899 131 V CB 0.821 32.635 31.823 -0.015 0.000 1.006 131 V HN 0.441 nan 8.190 nan 0.000 0.470 132 D N 4.839 125.163 120.400 -0.127 0.000 2.451 132 D HA -0.058 4.581 4.640 -0.001 0.000 0.254 132 D C 1.239 177.467 176.300 -0.119 0.000 1.204 132 D CA 0.003 53.943 54.000 -0.099 0.000 0.896 132 D CB 0.834 41.565 40.800 -0.114 0.000 1.136 132 D HN 0.707 nan 8.370 nan 0.000 0.499 133 N N 2.471 121.159 118.700 -0.020 0.000 2.381 133 N HA -0.161 4.578 4.740 -0.001 0.000 0.182 133 N C 1.241 176.669 175.510 -0.137 0.000 1.025 133 N CA 0.918 53.965 53.050 -0.006 0.000 0.888 133 N CB -0.590 38.050 38.487 0.254 0.000 0.965 133 N HN 0.260 nan 8.380 nan 0.000 0.438 134 T N 0.188 114.690 114.554 -0.087 0.000 2.788 134 T HA -0.147 4.203 4.350 -0.001 0.000 0.268 134 T C 1.991 176.609 174.700 -0.136 0.000 1.044 134 T CA 2.213 64.260 62.100 -0.088 0.000 1.139 134 T CB -0.699 68.136 68.868 -0.054 0.000 0.867 134 T HN 0.692 nan 8.240 nan 0.000 0.454 135 T N 0.898 115.347 114.554 -0.175 0.000 2.812 135 T HA 0.143 4.492 4.350 -0.001 0.000 0.264 135 T C 2.320 176.896 174.700 -0.207 0.000 1.042 135 T CA 0.927 62.917 62.100 -0.182 0.000 1.140 135 T CB -0.578 68.149 68.868 -0.235 0.000 0.870 135 T HN 0.324 nan 8.240 nan 0.000 0.445 136 A N 2.315 124.909 122.820 -0.378 0.000 1.873 136 A HA 0.149 4.468 4.320 -0.001 0.000 0.215 136 A C 2.772 180.088 177.584 -0.448 0.000 1.186 136 A CA 2.592 54.406 52.037 -0.373 0.000 0.616 136 A CB -1.426 17.243 19.000 -0.550 0.000 0.823 136 A HN 0.740 nan 8.150 nan 0.000 0.442 137 K N -0.963 119.036 120.400 -0.667 0.000 2.032 137 K HA -0.126 4.194 4.320 -0.001 0.000 0.209 137 K C 2.179 178.693 176.600 -0.144 0.000 1.048 137 K CA 2.631 58.681 56.287 -0.394 0.000 0.927 137 K CB -1.790 30.593 32.500 -0.195 0.000 0.712 137 K HN 0.825 nan 8.250 nan 0.000 0.441 138 E N 0.171 120.316 120.200 -0.092 0.000 2.070 138 E HA -0.163 4.186 4.350 -0.001 0.000 0.197 138 E C 1.896 178.516 176.600 0.033 0.000 1.004 138 E CA 1.652 58.038 56.400 -0.022 0.000 0.805 138 E CB -0.874 28.820 29.700 -0.009 0.000 0.744 138 E HN 0.743 nan 8.360 nan 0.000 0.451 139 F N 1.462 121.366 119.950 -0.076 0.000 2.134 139 F HA 0.121 4.648 4.527 -0.001 0.000 0.299 139 F C 2.644 178.429 175.800 -0.026 0.000 1.097 139 F CA 1.542 59.522 58.000 -0.033 0.000 1.264 139 F CB -0.677 38.339 39.000 0.027 0.000 1.001 139 F HN 0.261 nan 8.300 nan 0.000 0.479 140 A N 0.014 122.654 122.820 -0.300 0.000 1.933 140 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 140 A C 1.973 179.425 177.584 -0.219 0.000 1.175 140 A CA 1.893 53.741 52.037 -0.315 0.000 0.628 140 A CB -0.975 17.988 19.000 -0.063 0.000 0.814 140 A HN 0.436 nan 8.150 nan 0.000 0.444 141 D N -0.062 120.260 120.400 -0.129 0.000 2.144 141 D HA -0.117 4.522 4.640 -0.001 0.000 0.200 141 D C 2.457 178.698 176.300 -0.099 0.000 0.978 141 D CA 1.660 55.612 54.000 -0.080 0.000 0.833 141 D CB -0.349 40.427 40.800 -0.041 0.000 0.961 141 D HN 0.576 nan 8.370 nan 0.000 0.470 142 S N 0.145 115.772 115.700 -0.121 0.000 2.399 142 S HA -0.096 4.373 4.470 -0.001 0.000 0.231 142 S C 1.944 176.467 174.600 -0.129 0.000 1.022 142 S CA 0.688 58.833 58.200 -0.092 0.000 0.983 142 S CB -0.433 62.750 63.200 -0.028 0.000 0.803 142 S HN 0.263 nan 8.310 nan 0.000 0.480 143 L N 0.700 121.782 121.223 -0.234 0.000 2.585 143 L HA 0.344 4.684 4.340 -0.001 0.000 0.226 143 L C 1.586 178.374 176.870 -0.137 0.000 1.113 143 L CA 0.272 54.992 54.840 -0.201 0.000 0.876 143 L CB -0.566 41.305 42.059 -0.312 0.000 1.072 143 L HN 0.600 nan 8.230 nan 0.000 0.468 144 G N 2.230 110.957 108.800 -0.122 0.000 2.212 144 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.255 144 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.255 144 G C 0.010 174.875 174.900 -0.058 0.000 1.062 144 G CA 0.511 45.568 45.100 -0.071 0.000 0.815 144 G HN 0.471 nan 8.290 nan 0.000 0.497 145 I N -2.694 117.833 120.570 -0.073 0.000 2.740 145 I HA 0.837 5.006 4.170 -0.001 0.000 0.303 145 I C -2.283 173.841 176.117 0.013 0.000 1.044 145 I CA -3.245 58.035 61.300 -0.033 0.000 1.064 145 I CB 2.394 40.371 38.000 -0.038 0.000 1.249 145 I HN -0.099 nan 8.210 nan 0.000 0.433 146 P HA 0.205 nan 4.420 nan 0.000 0.272 146 P C -1.299 176.097 177.300 0.161 0.000 1.223 146 P CA 0.219 63.364 63.100 0.076 0.000 0.784 146 P CB 0.542 32.261 31.700 0.032 0.000 0.923 147 F N 2.998 122.956 119.950 0.014 0.000 2.551 147 F HA 0.626 5.152 4.527 -0.001 0.000 0.316 147 F C -1.801 174.019 175.800 0.033 0.000 1.089 147 F CA -1.358 56.671 58.000 0.048 0.000 0.915 147 F CB 1.533 40.576 39.000 0.071 0.000 1.186 147 F HN 0.137 nan 8.300 nan 0.000 0.456 148 L N 4.441 125.180 121.223 -0.807 0.000 2.436 148 L HA 0.784 5.123 4.340 -0.001 0.000 0.268 148 L C -1.141 175.194 176.870 -0.892 0.000 0.974 148 L CA -0.212 54.197 54.840 -0.720 0.000 0.826 148 L CB 1.311 43.173 42.059 -0.329 0.000 1.291 148 L HN 0.831 nan 8.230 nan 0.000 0.406 149 E N 1.945 121.727 120.200 -0.697 0.000 2.156 149 E HA 0.678 5.028 4.350 -0.001 0.000 0.279 149 E C -0.674 175.800 176.600 -0.210 0.000 0.965 149 E CA -0.225 55.951 56.400 -0.373 0.000 0.789 149 E CB 1.596 31.185 29.700 -0.185 0.000 1.098 149 E HN 0.774 nan 8.360 nan 0.000 0.397 150 T N 0.686 115.144 114.554 -0.160 0.000 2.906 150 T HA 0.655 5.005 4.350 -0.001 0.000 0.295 150 T C -0.419 174.241 174.700 -0.067 0.000 1.061 150 T CA -0.169 61.870 62.100 -0.102 0.000 1.000 150 T CB 1.685 70.499 68.868 -0.090 0.000 1.103 150 T HN 0.487 nan 8.240 nan 0.000 0.486 155 A N 1.551 124.382 122.820 0.018 0.000 1.930 155 A HA 0.009 4.329 4.320 -0.001 0.000 0.215 155 A C 1.822 179.428 177.584 0.037 0.000 1.176 155 A CA 1.955 54.013 52.037 0.034 0.000 0.632 155 A CB -0.665 18.359 19.000 0.040 0.000 0.819 155 A HN 0.616 nan 8.150 nan 0.000 0.445 156 T N 2.152 116.721 114.554 0.025 0.000 2.684 156 T HA -0.265 4.084 4.350 -0.001 0.000 0.267 156 T C 1.744 176.458 174.700 0.024 0.000 1.032 156 T CA 2.008 64.123 62.100 0.024 0.000 1.155 156 T CB -0.587 68.289 68.868 0.012 0.000 0.857 156 T HN 0.867 nan 8.240 nan 0.000 0.457 157 N N 1.131 119.835 118.700 0.007 0.000 2.457 157 N HA -0.013 4.726 4.740 -0.001 0.000 0.180 157 N C 1.678 177.182 175.510 -0.010 0.000 1.050 157 N CA 0.577 53.621 53.050 -0.010 0.000 0.906 157 N CB -0.805 37.659 38.487 -0.039 0.000 0.968 157 N HN 0.318 nan 8.380 nan 0.000 0.445 158 V N 0.994 120.919 119.914 0.018 0.000 2.307 158 V HA -0.181 3.939 4.120 -0.001 0.000 0.245 158 V C 2.630 178.825 176.094 0.168 0.000 1.045 158 V CA 1.990 64.318 62.300 0.046 0.000 1.024 158 V CB -0.706 31.182 31.823 0.109 0.000 0.651 158 V HN 0.288 nan 8.190 nan 0.000 0.449 159 E N 0.819 121.132 120.200 0.188 0.000 2.058 159 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 159 E C 2.305 179.000 176.600 0.159 0.000 0.997 159 E CA 2.293 58.819 56.400 0.211 0.000 0.801 159 E CB -0.493 29.272 29.700 0.108 0.000 0.746 159 E HN 0.621 nan 8.360 nan 0.000 0.450 160 Q N 0.173 120.022 119.800 0.081 0.000 2.135 160 Q HA -0.080 4.259 4.340 -0.001 0.000 0.204 160 Q C 2.370 178.395 176.000 0.042 0.000 0.981 160 Q CA 2.446 58.279 55.803 0.051 0.000 0.856 160 Q CB -1.151 27.598 28.738 0.019 0.000 0.902 160 Q HN 0.496 nan 8.270 nan 0.000 0.425 161 A N -0.654 122.166 122.820 -0.001 0.000 1.898 161 A HA 0.120 4.439 4.320 -0.001 0.000 0.216 161 A C 2.076 179.628 177.584 -0.053 0.000 1.181 161 A CA 1.413 53.401 52.037 -0.081 0.000 0.620 161 A CB -0.440 18.434 19.000 -0.211 0.000 0.819 161 A HN 0.584 nan 8.150 nan 0.000 0.442 162 F N -0.537 119.457 119.950 0.073 0.000 2.146 162 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 162 F C 2.548 178.396 175.800 0.080 0.000 1.096 162 F CA 1.332 59.397 58.000 0.109 0.000 1.275 162 F CB -0.356 38.735 39.000 0.152 0.000 1.008 162 F HN 0.087 nan 8.300 nan 0.000 0.480 163 M N -0.525 119.219 119.600 0.240 0.000 2.086 163 M HA -0.152 4.328 4.480 -0.001 0.000 0.261 163 M C 2.219 178.581 176.300 0.103 0.000 1.067 163 M CA 1.692 57.076 55.300 0.139 0.000 1.116 163 M CB -1.845 30.808 32.600 0.090 0.000 1.348 163 M HN 0.056 nan 8.290 nan 0.000 0.407 164 T N 0.935 115.534 114.554 0.075 0.000 2.708 164 T HA -0.179 4.171 4.350 -0.001 0.000 0.266 164 T C 1.848 176.577 174.700 0.049 0.000 1.037 164 T CA 1.671 63.799 62.100 0.046 0.000 1.146 164 T CB -0.265 68.615 68.868 0.021 0.000 0.865 164 T HN 0.395 nan 8.240 nan 0.000 0.435 165 M N 1.054 120.693 119.600 0.065 0.000 2.086 165 M HA -0.098 4.381 4.480 -0.001 0.000 0.261 165 M C 2.475 178.825 176.300 0.084 0.000 1.067 165 M CA 1.869 57.211 55.300 0.068 0.000 1.116 165 M CB -0.339 32.313 32.600 0.087 0.000 1.348 165 M HN 0.296 nan 8.290 nan 0.000 0.407 166 A N 0.373 123.288 122.820 0.158 0.000 1.908 166 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 166 A C 2.326 179.983 177.584 0.121 0.000 1.181 166 A CA 2.028 54.182 52.037 0.195 0.000 0.627 166 A CB -1.244 17.901 19.000 0.241 0.000 0.818 166 A HN 0.691 nan 8.150 nan 0.000 0.445 167 A N -0.455 122.412 122.820 0.079 0.000 1.908 167 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 167 A C 1.975 179.554 177.584 -0.007 0.000 1.181 167 A CA 1.728 53.789 52.037 0.040 0.000 0.627 167 A CB -0.415 18.605 19.000 0.034 0.000 0.818 167 A HN 0.512 nan 8.150 nan 0.000 0.445 168 E N -0.224 119.964 120.200 -0.020 0.000 2.107 168 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 168 E C 2.022 178.555 176.600 -0.113 0.000 0.982 168 E CA 0.897 57.268 56.400 -0.048 0.000 0.809 168 E CB -0.347 29.336 29.700 -0.030 0.000 0.756 168 E HN 0.735 nan 8.360 nan 0.000 0.459 169 I N 1.302 121.757 120.570 -0.193 0.000 2.163 169 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 169 I C 2.691 178.504 176.117 -0.506 0.000 1.085 169 I CA 1.243 62.286 61.300 -0.428 0.000 1.347 169 I CB -0.270 37.272 38.000 -0.763 0.000 1.044 169 I HN 0.036 nan 8.210 nan 0.000 0.408 170 K N 1.441 121.622 120.400 -0.365 0.000 2.074 170 K HA -0.235 4.085 4.320 -0.001 0.000 0.209 170 K C 2.095 178.605 176.600 -0.150 0.000 1.048 170 K CA 1.633 57.806 56.287 -0.191 0.000 0.926 170 K CB 0.002 32.485 32.500 -0.028 0.000 0.713 170 K HN 0.232 nan 8.250 nan 0.000 0.444 171 K N -0.079 120.263 120.400 -0.098 0.000 2.152 171 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 171 K C 2.182 178.755 176.600 -0.045 0.000 1.048 171 K CA 1.369 57.625 56.287 -0.052 0.000 0.933 171 K CB -0.050 32.430 32.500 -0.032 0.000 0.721 171 K HN 0.182 nan 8.250 nan 0.000 0.447 172 R N -0.596 119.861 120.500 -0.071 0.000 2.210 172 R HA 0.112 4.451 4.340 -0.001 0.000 0.203 172 R C 0.827 177.117 176.300 -0.017 0.000 1.010 172 R CA 0.253 56.328 56.100 -0.041 0.000 1.008 172 R CB 0.159 30.431 30.300 -0.046 0.000 0.923 172 R HN 0.082 nan 8.270 nan 0.000 0.469 173 M N 0.000 119.573 119.600 -0.045 0.000 2.572 173 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 173 M CA 0.000 55.334 55.300 0.057 0.000 0.988 173 M CB 0.000 32.643 32.600 0.071 0.000 1.302 173 M HN 0.000 nan 8.290 nan 0.000 0.411