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 3ny0_1_C DATA FIRST_RESID 2 DATA SEQUENCE IIERLVGNLR DLNPLDFSVD HVDLEWFETR KKIARFKTRQ GKDIAIRLKD DATA SEQUENCE APKLGLSQGD ILFKEEKEII AVNILDSEVI HIQAKSVAEV AKICYEIGNR DATA SEQUENCE HAALYYGESQ FEFKTPFEKP TLALLEKLGV QNRVLSSKLD SKERLTVS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.130 176.117 0.022 0.000 1.063 2 I CA 0.000 61.306 61.300 0.010 0.000 1.566 2 I CB 0.000 38.006 38.000 0.010 0.000 1.214 3 I N 5.194 125.781 120.570 0.029 0.000 2.493 3 I HA 0.375 4.545 4.170 -0.001 0.000 0.298 3 I C 1.199 177.336 176.117 0.032 0.000 0.998 3 I CA 0.069 61.393 61.300 0.041 0.000 1.137 3 I CB 1.953 39.988 38.000 0.059 0.000 1.310 3 I HN 0.584 nan 8.210 nan 0.000 0.445 4 E N 3.197 123.415 120.200 0.029 0.000 2.192 4 E HA 0.151 4.501 4.350 -0.001 0.000 0.196 4 E C 0.475 177.089 176.600 0.024 0.000 0.922 4 E CA -0.352 56.063 56.400 0.024 0.000 0.924 4 E CB 0.065 29.776 29.700 0.018 0.000 0.911 4 E HN 0.228 nan 8.360 nan 0.000 0.478 5 R N 2.867 123.380 120.500 0.022 0.000 2.402 5 R HA 0.022 4.362 4.340 -0.001 0.000 0.331 5 R C 0.047 176.353 176.300 0.010 0.000 1.040 5 R CA -0.102 56.006 56.100 0.013 0.000 0.980 5 R CB -0.085 30.218 30.300 0.005 0.000 0.967 5 R HN 0.130 nan 8.270 nan 0.000 0.440 6 L N 7.006 128.235 121.223 0.009 0.000 3.825 6 L HA -0.109 4.231 4.340 -0.001 0.000 0.314 6 L C 0.472 177.335 176.870 -0.011 0.000 1.349 6 L CA 0.733 55.574 54.840 0.002 0.000 1.174 6 L CB -0.588 41.475 42.059 0.007 0.000 1.523 6 L HN 0.656 nan 8.230 nan 0.000 0.401 7 V N 3.969 123.868 119.914 -0.025 0.000 2.660 7 V HA -0.103 4.017 4.120 -0.001 0.000 0.257 7 V C 1.579 177.645 176.094 -0.046 0.000 1.088 7 V CA 1.534 63.807 62.300 -0.044 0.000 1.106 7 V CB -0.957 30.820 31.823 -0.076 0.000 0.686 7 V HN 1.002 nan 8.190 nan 0.000 0.481 8 G N -1.047 107.728 108.800 -0.040 0.000 2.441 8 G HA2 0.164 4.124 3.960 -0.001 0.000 0.222 8 G HA3 0.164 4.124 3.960 -0.001 0.000 0.222 8 G C -1.397 173.486 174.900 -0.028 0.000 1.254 8 G CA 0.110 45.191 45.100 -0.030 0.000 0.959 8 G HN 0.119 nan 8.290 nan 0.000 0.474 9 N N 0.558 119.245 118.700 -0.023 0.000 2.839 9 N HA 0.338 5.078 4.740 -0.001 0.000 0.230 9 N C 1.348 176.854 175.510 -0.007 0.000 1.388 9 N CA 0.168 53.209 53.050 -0.016 0.000 0.747 9 N CB 0.042 38.529 38.487 0.001 0.000 1.411 9 N HN 0.812 nan 8.380 nan 0.000 0.556 10 L N 0.395 121.606 121.223 -0.019 0.000 3.396 10 L HA -0.486 3.854 4.340 -0.001 0.000 0.109 10 L C 2.147 179.037 176.870 0.033 0.000 4.440 10 L CA 2.633 57.477 54.840 0.007 0.000 0.473 10 L CB -0.980 41.086 42.059 0.013 0.000 3.543 10 L HN 0.598 nan 8.230 nan 0.000 0.585 11 R N 1.703 122.221 120.500 0.031 0.000 2.355 11 R HA -0.110 4.229 4.340 -0.001 0.000 0.219 11 R C -0.002 176.317 176.300 0.030 0.000 1.107 11 R CA 1.550 57.670 56.100 0.033 0.000 1.021 11 R CB -0.843 29.475 30.300 0.029 0.000 0.852 11 R HN 0.645 nan 8.270 nan 0.000 0.475 12 D N 2.249 122.666 120.400 0.028 0.000 2.517 12 D HA 0.140 4.780 4.640 -0.001 0.000 0.220 12 D C 0.344 176.670 176.300 0.043 0.000 1.158 12 D CA -0.004 54.013 54.000 0.028 0.000 0.992 12 D CB 0.609 41.420 40.800 0.019 0.000 1.058 12 D HN 0.157 nan 8.370 nan 0.000 0.516 13 L N 1.642 122.892 121.223 0.045 0.000 2.462 13 L HA 0.159 4.499 4.340 -0.001 0.000 0.272 13 L C 1.142 178.051 176.870 0.065 0.000 1.166 13 L CA -0.143 54.733 54.840 0.060 0.000 0.880 13 L CB -1.266 40.818 42.059 0.042 0.000 1.142 13 L HN 0.724 nan 8.230 nan 0.000 0.473 14 N N -0.130 118.632 118.700 0.103 0.000 2.937 14 N HA -0.087 4.653 4.740 -0.001 0.000 0.248 14 N C -2.252 173.381 175.510 0.204 0.000 1.069 14 N CA 0.739 53.917 53.050 0.213 0.000 0.822 14 N CB -0.908 37.690 38.487 0.184 0.000 1.122 14 N HN 0.745 nan 8.380 nan 0.000 0.554 15 P HA 0.255 nan 4.420 nan 0.000 0.220 15 P C -0.639 176.656 177.300 -0.009 0.000 1.778 15 P CA -0.239 62.884 63.100 0.038 0.000 0.912 15 P CB -0.591 31.112 31.700 0.004 0.000 1.861 16 L N -1.847 119.397 121.223 0.035 0.000 3.582 16 L HA -0.270 4.070 4.340 -0.001 0.000 0.558 16 L C 0.654 177.443 176.870 -0.135 0.000 1.020 16 L CA 0.954 55.794 54.840 -0.000 0.000 1.015 16 L CB -2.689 39.483 42.059 0.189 0.000 0.992 16 L HN 0.233 nan 8.230 nan 0.000 0.677 17 D N -0.098 120.114 120.400 -0.313 0.000 2.337 17 D HA -0.248 4.392 4.640 -0.001 0.000 0.194 17 D C -0.057 175.606 176.300 -1.061 0.000 1.448 17 D CA 2.412 55.924 54.000 -0.813 0.000 1.699 17 D CB -0.668 39.474 40.800 -1.097 0.000 1.398 17 D HN 0.531 nan 8.370 nan 0.000 0.553 18 F N 0.132 120.082 119.950 -0.000 0.000 2.654 18 F HA 0.409 4.936 4.527 -0.000 0.000 0.308 18 F C 0.232 176.039 175.800 0.012 0.000 1.108 18 F CA -0.597 57.401 58.000 -0.002 0.000 0.957 18 F CB 1.446 40.438 39.000 -0.015 0.000 1.309 18 F HN -0.134 nan 8.300 nan 0.000 0.446 19 S N 0.685 116.513 115.700 0.213 0.000 2.528 19 S HA 0.686 5.156 4.470 -0.001 0.000 0.277 19 S C -0.836 173.854 174.600 0.150 0.000 1.297 19 S CA -0.519 57.769 58.200 0.147 0.000 1.052 19 S CB 1.003 64.267 63.200 0.108 0.000 0.917 19 S HN 0.500 nan 8.310 nan 0.000 0.492 20 V N 3.177 123.175 119.914 0.141 0.000 2.462 20 V HA 0.311 4.431 4.120 -0.001 0.000 0.288 20 V C -0.650 175.535 176.094 0.151 0.000 1.020 20 V CA -0.770 61.597 62.300 0.111 0.000 0.857 20 V CB 1.426 33.334 31.823 0.142 0.000 1.013 20 V HN 0.980 nan 8.190 nan 0.000 0.431 21 D N 2.940 123.395 120.400 0.092 0.000 2.312 21 D HA 0.314 4.954 4.640 -0.001 0.000 0.252 21 D C -0.287 176.046 176.300 0.055 0.000 1.150 21 D CA 0.150 54.214 54.000 0.106 0.000 0.870 21 D CB 0.655 41.504 40.800 0.080 0.000 1.153 21 D HN 0.574 nan 8.370 nan 0.000 0.457 22 H N 1.004 120.071 119.070 -0.005 0.000 2.502 22 H HA 0.551 5.107 4.556 -0.001 0.000 0.338 22 H C -0.566 174.722 175.328 -0.066 0.000 1.155 22 H CA -0.685 55.346 56.048 -0.028 0.000 1.237 22 H CB 1.717 31.463 29.762 -0.027 0.000 1.534 22 H HN 0.090 nan 8.280 nan 0.000 0.523 23 V N 2.666 122.571 119.914 -0.015 0.000 2.540 23 V HA 0.302 4.421 4.120 -0.001 0.000 0.302 23 V C -1.156 174.829 176.094 -0.181 0.000 1.035 23 V CA -0.613 61.591 62.300 -0.160 0.000 0.873 23 V CB 1.764 33.453 31.823 -0.224 0.000 0.992 23 V HN 0.780 nan 8.190 nan 0.000 0.428 24 D N 6.526 126.772 120.400 -0.258 0.000 2.453 24 D HA 0.524 5.164 4.640 -0.001 0.000 0.238 24 D C -0.630 175.572 176.300 -0.163 0.000 1.088 24 D CA 0.150 54.059 54.000 -0.151 0.000 0.854 24 D CB 1.477 42.230 40.800 -0.078 0.000 1.076 24 D HN 0.473 nan 8.370 nan 0.000 0.533 25 L N 0.898 122.068 121.223 -0.090 0.000 2.330 25 L HA 0.486 4.826 4.340 -0.001 0.000 0.271 25 L C 0.919 177.760 176.870 -0.049 0.000 1.013 25 L CA -1.138 53.696 54.840 -0.010 0.000 0.816 25 L CB 1.474 43.573 42.059 0.068 0.000 1.287 25 L HN 0.001 nan 8.230 nan 0.000 0.435 26 E N 1.289 121.403 120.200 -0.142 0.000 2.410 26 E HA -0.043 4.307 4.350 -0.001 0.000 0.255 26 E C 0.751 177.140 176.600 -0.350 0.000 1.194 26 E CA -0.157 56.009 56.400 -0.391 0.000 0.955 26 E CB 0.569 29.639 29.700 -1.051 0.000 0.988 26 E HN 0.770 nan 8.360 nan 0.000 0.461 27 W N 1.479 122.519 121.300 -0.435 0.000 2.335 27 W HA -0.253 4.407 4.660 -0.001 0.000 0.311 27 W C 1.603 178.044 176.519 -0.131 0.000 1.213 27 W CA 0.922 58.134 57.345 -0.222 0.000 1.274 27 W CB -1.416 27.958 29.460 -0.144 0.000 1.148 27 W HN 0.469 nan 8.180 nan 0.000 0.498 28 F N 1.437 120.971 119.950 -0.693 0.000 2.373 28 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 28 F C 1.838 177.527 175.800 -0.184 0.000 1.080 28 F CA 1.351 59.035 58.000 -0.526 0.000 1.417 28 F CB -1.523 37.018 39.000 -0.765 0.000 1.070 28 F HN -0.002 nan 8.300 nan 0.000 0.546 29 E N 0.251 120.476 120.200 0.043 0.000 2.447 29 E HA -0.062 4.288 4.350 -0.001 0.000 0.195 29 E C 2.023 178.691 176.600 0.113 0.000 1.028 29 E CA 0.938 57.410 56.400 0.120 0.000 0.876 29 E CB -0.233 29.564 29.700 0.162 0.000 0.885 29 E HN 0.512 nan 8.360 nan 0.000 0.500 30 T N -0.475 114.143 114.554 0.106 0.000 3.163 30 T HA 0.004 4.353 4.350 -0.001 0.000 0.260 30 T C 1.679 176.439 174.700 0.100 0.000 1.156 30 T CA 0.174 62.342 62.100 0.113 0.000 1.072 30 T CB 0.029 68.971 68.868 0.124 0.000 0.937 30 T HN -0.069 nan 8.240 nan 0.000 0.528 31 R N 0.829 121.384 120.500 0.092 0.000 2.057 31 R HA 0.179 4.518 4.340 -0.001 0.000 0.229 31 R C 0.666 176.998 176.300 0.054 0.000 1.136 31 R CA 0.714 56.860 56.100 0.075 0.000 0.952 31 R CB -0.548 29.794 30.300 0.071 0.000 0.848 31 R HN 0.318 nan 8.270 nan 0.000 0.430 32 K N 1.638 122.063 120.400 0.042 0.000 2.586 32 K HA -0.113 4.207 4.320 -0.001 0.000 0.280 32 K C 1.153 177.771 176.600 0.029 0.000 0.972 32 K CA 0.565 56.867 56.287 0.025 0.000 1.040 32 K CB 0.291 32.796 32.500 0.009 0.000 0.870 32 K HN -0.098 nan 8.250 nan 0.000 0.497 33 K N 0.983 121.395 120.400 0.019 0.000 2.062 33 K HA 0.057 4.377 4.320 -0.001 0.000 0.205 33 K C 0.063 176.672 176.600 0.015 0.000 1.051 33 K CA 1.074 57.372 56.287 0.018 0.000 0.941 33 K CB 0.101 32.609 32.500 0.012 0.000 0.719 33 K HN 0.476 nan 8.250 nan 0.000 0.440 34 I N -1.141 119.431 120.570 0.004 0.000 2.769 34 I HA 0.602 4.771 4.170 -0.001 0.000 0.298 34 I C -0.914 175.188 176.117 -0.024 0.000 1.128 34 I CA -0.830 60.468 61.300 -0.005 0.000 1.031 34 I CB 2.609 40.605 38.000 -0.007 0.000 1.235 34 I HN 0.037 nan 8.210 nan 0.000 0.423 35 A N 3.502 126.301 122.820 -0.036 0.000 2.435 35 A HA 0.657 4.977 4.320 -0.001 0.000 0.302 35 A C -1.593 175.934 177.584 -0.095 0.000 0.914 35 A CA -0.778 51.211 52.037 -0.081 0.000 0.541 35 A CB 0.577 19.504 19.000 -0.121 0.000 1.493 35 A HN 0.751 nan 8.150 nan 0.000 0.528 36 R N -0.862 119.534 120.500 -0.173 0.000 2.905 36 R HA 0.970 5.310 4.340 -0.001 0.000 0.260 36 R C -1.526 174.627 176.300 -0.246 0.000 1.086 36 R CA -0.629 55.399 56.100 -0.120 0.000 0.978 36 R CB 1.424 31.692 30.300 -0.054 0.000 1.215 36 R HN 0.967 nan 8.270 nan 0.000 0.480 37 F N -0.289 119.657 119.950 -0.007 0.000 2.770 37 F HA 0.284 4.811 4.527 -0.000 0.000 0.313 37 F C -1.268 174.527 175.800 -0.008 0.000 1.154 37 F CA -0.984 57.014 58.000 -0.004 0.000 0.923 37 F CB 2.172 41.172 39.000 -0.000 0.000 1.301 37 F HN 0.290 nan 8.300 nan 0.000 0.449 38 K N 1.856 122.471 120.400 0.358 0.000 2.502 38 K HA 0.419 4.739 4.320 -0.001 0.000 0.254 38 K C -0.376 176.232 176.600 0.013 0.000 0.947 38 K CA -0.459 55.905 56.287 0.128 0.000 0.834 38 K CB 1.769 34.336 32.500 0.112 0.000 1.112 38 K HN 0.687 nan 8.250 nan 0.000 0.427 39 T N 0.662 115.207 114.554 -0.016 0.000 2.689 39 T HA 0.136 4.486 4.350 -0.001 0.000 0.308 39 T C 1.320 176.003 174.700 -0.027 0.000 1.021 39 T CA -0.097 61.973 62.100 -0.050 0.000 0.973 39 T CB 0.987 69.838 68.868 -0.028 0.000 1.113 39 T HN 0.763 nan 8.240 nan 0.000 0.522 40 R N 0.403 120.894 120.500 -0.014 0.000 2.080 40 R HA -0.082 4.258 4.340 -0.001 0.000 0.236 40 R C 1.329 177.634 176.300 0.008 0.000 1.137 40 R CA 1.945 58.046 56.100 0.001 0.000 0.943 40 R CB -0.259 30.057 30.300 0.027 0.000 0.846 40 R HN 0.846 nan 8.270 nan 0.000 0.431 41 Q N -0.981 118.829 119.800 0.016 0.000 2.916 41 Q HA 0.350 4.690 4.340 -0.001 0.000 0.314 41 Q C 0.276 176.283 176.000 0.012 0.000 1.194 41 Q CA 0.028 55.842 55.803 0.017 0.000 1.079 41 Q CB 1.430 30.183 28.738 0.026 0.000 1.322 41 Q HN 0.433 nan 8.270 nan 0.000 0.500 42 G N 1.584 110.390 108.800 0.009 0.000 2.956 42 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.210 42 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.210 42 G C 0.308 175.212 174.900 0.005 0.000 1.316 42 G CA -0.020 45.085 45.100 0.008 0.000 0.819 42 G HN 0.444 nan 8.290 nan 0.000 0.544 43 K N 0.934 121.332 120.400 -0.003 0.000 2.545 43 K HA 0.565 4.885 4.320 -0.001 0.000 0.269 43 K C -0.330 176.270 176.600 -0.001 0.000 1.071 43 K CA 0.556 56.834 56.287 -0.015 0.000 0.919 43 K CB 0.216 32.692 32.500 -0.041 0.000 1.169 43 K HN 0.337 nan 8.250 nan 0.000 0.493 44 D N -0.382 120.011 120.400 -0.012 0.000 2.878 44 D HA 0.173 4.813 4.640 -0.001 0.000 0.211 44 D C -1.389 174.914 176.300 0.006 0.000 1.271 44 D CA -0.459 53.554 54.000 0.022 0.000 0.845 44 D CB 1.741 42.552 40.800 0.018 0.000 1.679 44 D HN 0.158 nan 8.370 nan 0.000 0.536 45 I N 1.975 122.579 120.570 0.057 0.000 2.312 45 I HA 0.340 4.509 4.170 -0.001 0.000 0.290 45 I C -0.073 176.059 176.117 0.024 0.000 1.008 45 I CA -0.381 60.941 61.300 0.037 0.000 1.226 45 I CB 0.845 38.894 38.000 0.081 0.000 1.371 45 I HN 0.404 nan 8.210 nan 0.000 0.468 46 A N 8.799 131.614 122.820 -0.008 0.000 2.310 46 A HA 0.624 4.944 4.320 -0.001 0.000 0.300 46 A C -0.406 177.181 177.584 0.006 0.000 1.269 46 A CA -0.214 51.819 52.037 -0.007 0.000 0.909 46 A CB -0.288 18.699 19.000 -0.021 0.000 1.144 46 A HN 0.630 nan 8.150 nan 0.000 0.540 47 I N -0.205 120.373 120.570 0.013 0.000 2.908 47 I HA 0.824 4.993 4.170 -0.001 0.000 0.300 47 I C -0.656 175.471 176.117 0.015 0.000 1.385 47 I CA -1.000 60.312 61.300 0.021 0.000 1.004 47 I CB 1.995 40.017 38.000 0.038 0.000 1.309 47 I HN 0.772 nan 8.210 nan 0.000 0.449 48 R N 3.809 124.319 120.500 0.017 0.000 2.817 48 R HA 0.848 5.188 4.340 -0.001 0.000 0.268 48 R C -1.948 174.364 176.300 0.019 0.000 1.027 48 R CA -1.108 55.001 56.100 0.015 0.000 0.928 48 R CB 1.909 32.214 30.300 0.008 0.000 1.228 48 R HN 0.726 nan 8.270 nan 0.000 0.469 49 L N 1.793 123.027 121.223 0.018 0.000 2.349 49 L HA 0.495 4.834 4.340 -0.001 0.000 0.278 49 L C -1.065 175.815 176.870 0.017 0.000 0.996 49 L CA -1.191 53.661 54.840 0.021 0.000 0.825 49 L CB 1.798 43.872 42.059 0.026 0.000 1.243 49 L HN 0.556 nan 8.230 nan 0.000 0.412 50 K N 3.726 124.135 120.400 0.016 0.000 2.240 50 K HA 0.320 4.640 4.320 -0.001 0.000 0.271 50 K C -0.824 175.785 176.600 0.015 0.000 1.018 50 K CA -0.601 55.694 56.287 0.013 0.000 0.874 50 K CB 0.884 33.391 32.500 0.011 0.000 1.098 50 K HN 0.508 nan 8.250 nan 0.000 0.458 51 D N 1.055 121.464 120.400 0.015 0.000 2.990 51 D HA -0.160 4.479 4.640 -0.001 0.000 0.245 51 D C -0.450 175.863 176.300 0.021 0.000 1.120 51 D CA 0.765 54.775 54.000 0.016 0.000 0.838 51 D CB -1.356 39.453 40.800 0.015 0.000 1.000 51 D HN 0.627 nan 8.370 nan 0.000 0.420 52 A N 0.893 123.726 122.820 0.022 0.000 3.077 52 A HA 0.411 4.731 4.320 -0.001 0.000 0.255 52 A C -1.812 175.791 177.584 0.033 0.000 1.728 52 A CA -1.078 50.976 52.037 0.028 0.000 1.383 52 A CB -0.090 18.926 19.000 0.027 0.000 1.097 52 A HN 0.042 nan 8.150 nan 0.000 0.634 53 P HA -0.151 nan 4.420 nan 0.000 0.235 53 P C 0.890 178.212 177.300 0.038 0.000 1.068 53 P CA 0.612 63.732 63.100 0.033 0.000 0.934 53 P CB -0.107 31.614 31.700 0.035 0.000 0.863 54 K N 3.086 123.505 120.400 0.032 0.000 2.279 54 K HA -0.373 3.946 4.320 -0.001 0.000 0.148 54 K C 1.591 178.216 176.600 0.042 0.000 0.794 54 K CA 3.001 59.308 56.287 0.033 0.000 0.699 54 K CB -1.496 31.021 32.500 0.030 0.000 0.597 54 K HN 0.280 nan 8.250 nan 0.000 0.890 55 L N -1.742 119.509 121.223 0.047 0.000 2.443 55 L HA -0.351 3.989 4.340 -0.001 0.000 0.228 55 L C 1.582 178.499 176.870 0.078 0.000 1.137 55 L CA 2.068 56.946 54.840 0.063 0.000 0.859 55 L CB -2.099 40.001 42.059 0.068 0.000 0.949 55 L HN 0.937 nan 8.230 nan 0.000 0.449 56 G N -1.494 107.347 108.800 0.070 0.000 2.396 56 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.254 56 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.254 56 G C -1.038 173.906 174.900 0.074 0.000 1.248 56 G CA -0.508 44.636 45.100 0.073 0.000 1.033 56 G HN 0.258 nan 8.290 nan 0.000 0.502 57 L N 1.737 123.007 121.223 0.078 0.000 2.485 57 L HA 0.467 4.806 4.340 -0.001 0.000 0.279 57 L C 1.220 178.135 176.870 0.075 0.000 1.124 57 L CA 0.476 55.359 54.840 0.071 0.000 0.888 57 L CB 0.615 42.718 42.059 0.075 0.000 1.217 57 L HN 0.601 nan 8.230 nan 0.000 0.464 58 S N 1.111 116.850 115.700 0.064 0.000 2.646 58 S HA 0.243 4.713 4.470 -0.001 0.000 0.273 58 S C 0.021 174.653 174.600 0.053 0.000 1.168 58 S CA -0.608 57.632 58.200 0.066 0.000 1.013 58 S CB 0.782 64.020 63.200 0.064 0.000 1.098 58 S HN 0.592 nan 8.310 nan 0.000 0.544 59 Q N 0.657 120.488 119.800 0.053 0.000 2.300 59 Q HA 0.415 4.755 4.340 -0.001 0.000 0.262 59 Q C 0.687 176.710 176.000 0.039 0.000 1.109 59 Q CA 0.876 56.709 55.803 0.050 0.000 0.905 59 Q CB -0.453 28.317 28.738 0.053 0.000 1.280 59 Q HN 0.899 nan 8.270 nan 0.000 0.426 60 G N 3.675 112.489 108.800 0.025 0.000 2.160 60 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.251 60 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.251 60 G C -0.532 174.351 174.900 -0.030 0.000 1.008 60 G CA -0.046 45.043 45.100 -0.018 0.000 0.724 60 G HN 0.686 nan 8.290 nan 0.000 0.514 61 D N 0.234 120.629 120.400 -0.008 0.000 2.502 61 D HA 0.118 4.757 4.640 -0.001 0.000 0.249 61 D C 1.393 177.674 176.300 -0.032 0.000 1.188 61 D CA 0.371 54.366 54.000 -0.008 0.000 0.890 61 D CB 0.224 41.032 40.800 0.013 0.000 1.140 61 D HN 0.445 nan 8.370 nan 0.000 0.505 62 I N 5.004 125.545 120.570 -0.048 0.000 2.389 62 I HA -0.051 4.119 4.170 -0.001 0.000 0.295 62 I C 1.841 177.929 176.117 -0.049 0.000 1.117 62 I CA -0.319 60.933 61.300 -0.079 0.000 1.317 62 I CB 0.222 38.153 38.000 -0.115 0.000 1.431 62 I HN 0.314 nan 8.210 nan 0.000 0.521 63 L N 5.207 126.417 121.223 -0.021 0.000 2.049 63 L HA 0.249 4.588 4.340 -0.001 0.000 0.203 63 L C 0.645 177.577 176.870 0.102 0.000 1.074 63 L CA 0.904 55.767 54.840 0.039 0.000 0.749 63 L CB -0.323 41.770 42.059 0.055 0.000 0.907 63 L HN 0.419 nan 8.230 nan 0.000 0.439 64 F N 0.703 120.612 119.950 -0.067 0.000 2.563 64 F HA 0.616 5.142 4.527 -0.001 0.000 0.316 64 F C -0.512 175.236 175.800 -0.086 0.000 1.076 64 F CA -1.109 56.854 58.000 -0.061 0.000 0.921 64 F CB 1.647 40.622 39.000 -0.042 0.000 1.209 64 F HN -0.116 nan 8.300 nan 0.000 0.462 65 K N 4.286 124.036 120.400 -1.082 0.000 2.803 65 K HA 0.251 4.570 4.320 -0.001 0.000 0.229 65 K C -1.595 174.562 176.600 -0.739 0.000 1.084 65 K CA -0.320 55.477 56.287 -0.817 0.000 1.063 65 K CB 0.726 32.963 32.500 -0.438 0.000 1.254 65 K HN 0.622 nan 8.250 nan 0.000 0.551 66 E N 3.749 123.474 120.200 -0.791 0.000 2.546 66 E HA 0.210 4.559 4.350 -0.001 0.000 0.227 66 E C -0.527 175.988 176.600 -0.141 0.000 1.009 66 E CA 0.027 56.217 56.400 -0.349 0.000 0.813 66 E CB 0.582 30.181 29.700 -0.168 0.000 1.269 66 E HN 0.661 nan 8.360 nan 0.000 0.432 67 E N 0.801 120.944 120.200 -0.096 0.000 2.487 67 E HA -0.200 4.150 4.350 -0.001 0.000 0.295 67 E C 0.353 177.013 176.600 0.101 0.000 1.284 67 E CA 0.890 57.295 56.400 0.008 0.000 1.097 67 E CB -1.151 28.567 29.700 0.030 0.000 1.865 67 E HN 0.407 nan 8.360 nan 0.000 0.596 68 K N 1.788 122.288 120.400 0.167 0.000 2.372 68 K HA 0.290 4.609 4.320 -0.001 0.000 0.200 68 K C 0.419 177.133 176.600 0.190 0.000 1.022 68 K CA 0.043 56.557 56.287 0.378 0.000 1.125 68 K CB 0.598 33.269 32.500 0.284 0.000 0.855 68 K HN 0.074 nan 8.250 nan 0.000 0.524 69 E N 2.170 122.392 120.200 0.036 0.000 1.941 69 E HA 0.293 4.643 4.350 -0.001 0.000 0.275 69 E C -1.231 175.281 176.600 -0.146 0.000 1.113 69 E CA -0.147 56.255 56.400 0.003 0.000 0.878 69 E CB -0.010 29.719 29.700 0.048 0.000 1.070 69 E HN 0.225 nan 8.360 nan 0.000 0.399 70 I N 4.201 124.716 120.570 -0.092 0.000 2.828 70 I HA 0.459 4.629 4.170 -0.001 0.000 0.302 70 I C -0.464 175.645 176.117 -0.014 0.000 1.101 70 I CA -0.903 60.292 61.300 -0.175 0.000 1.031 70 I CB 1.861 39.673 38.000 -0.313 0.000 1.231 70 I HN 0.372 nan 8.210 nan 0.000 0.427 71 I N 3.841 124.434 120.570 0.039 0.000 2.569 71 I HA 0.855 5.024 4.170 -0.001 0.000 0.296 71 I C -0.283 175.777 176.117 -0.095 0.000 1.028 71 I CA -0.243 61.067 61.300 0.016 0.000 1.082 71 I CB 1.979 40.065 38.000 0.143 0.000 1.264 71 I HN 0.698 nan 8.210 nan 0.000 0.429 72 A N 3.838 126.526 122.820 -0.220 0.000 2.540 72 A HA 0.648 4.967 4.320 -0.001 0.000 0.291 72 A C -1.406 176.044 177.584 -0.222 0.000 1.083 72 A CA -0.613 51.305 52.037 -0.198 0.000 0.650 72 A CB 0.971 19.848 19.000 -0.206 0.000 1.292 72 A HN 0.297 nan 8.150 nan 0.000 0.435 73 V N 2.249 122.098 119.914 -0.107 0.000 2.403 73 V HA 0.197 4.316 4.120 -0.001 0.000 0.265 73 V C 0.414 176.532 176.094 0.039 0.000 1.034 73 V CA -0.043 62.236 62.300 -0.035 0.000 1.036 73 V CB -0.316 31.508 31.823 0.002 0.000 1.032 73 V HN 0.734 nan 8.190 nan 0.000 0.478 74 N N 4.464 123.232 118.700 0.113 0.000 2.498 74 N HA 0.537 5.277 4.740 -0.001 0.000 0.287 74 N C -0.859 174.681 175.510 0.048 0.000 1.097 74 N CA -0.364 52.773 53.050 0.146 0.000 0.973 74 N CB 1.102 39.698 38.487 0.181 0.000 1.153 74 N HN 0.578 nan 8.380 nan 0.000 0.472 75 I N 3.010 123.606 120.570 0.044 0.000 2.404 75 I HA 0.295 4.464 4.170 -0.001 0.000 0.293 75 I C -0.272 175.856 176.117 0.018 0.000 0.992 75 I CA -0.659 60.659 61.300 0.029 0.000 1.149 75 I CB 1.336 39.364 38.000 0.047 0.000 1.315 75 I HN 0.396 nan 8.210 nan 0.000 0.446 76 L N 4.988 126.216 121.223 0.008 0.000 2.436 76 L HA 0.253 4.592 4.340 -0.001 0.000 0.265 76 L C 0.083 176.967 176.870 0.022 0.000 1.168 76 L CA -0.422 54.422 54.840 0.007 0.000 0.815 76 L CB 0.189 42.247 42.059 -0.001 0.000 1.109 76 L HN 0.489 nan 8.230 nan 0.000 0.462 77 D N 0.175 120.583 120.400 0.013 0.000 2.371 77 D HA 0.450 5.090 4.640 -0.001 0.000 0.242 77 D C -0.454 175.869 176.300 0.037 0.000 1.218 77 D CA 0.200 54.206 54.000 0.011 0.000 0.945 77 D CB 1.076 41.877 40.800 0.002 0.000 1.137 77 D HN 0.593 nan 8.370 nan 0.000 0.464 78 S N -1.256 114.462 115.700 0.031 0.000 2.552 78 S HA 0.282 4.752 4.470 -0.001 0.000 0.272 78 S C -0.878 173.739 174.600 0.028 0.000 1.150 78 S CA -1.194 57.052 58.200 0.076 0.000 0.849 78 S CB 1.453 64.745 63.200 0.153 0.000 1.113 78 S HN 0.328 nan 8.310 nan 0.000 0.458 79 E N 0.574 120.796 120.200 0.037 0.000 2.442 79 E HA 0.398 4.747 4.350 -0.001 0.000 0.262 79 E C -0.738 175.891 176.600 0.048 0.000 1.004 79 E CA -0.251 56.150 56.400 0.001 0.000 0.928 79 E CB 0.604 30.223 29.700 -0.135 0.000 0.937 79 E HN 0.387 nan 8.360 nan 0.000 0.446 80 V N 3.273 123.221 119.914 0.057 0.000 2.932 80 V HA 0.253 4.372 4.120 -0.001 0.000 0.307 80 V C -0.351 175.784 176.094 0.067 0.000 1.147 80 V CA -0.789 61.502 62.300 -0.016 0.000 0.951 80 V CB 2.029 33.755 31.823 -0.162 0.000 1.031 80 V HN 0.498 nan 8.190 nan 0.000 0.426 81 I N 3.081 123.661 120.570 0.016 0.000 2.301 81 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 81 I C -0.448 175.642 176.117 -0.046 0.000 1.046 81 I CA -0.430 60.908 61.300 0.063 0.000 1.282 81 I CB 0.374 38.415 38.000 0.067 0.000 1.409 81 I HN 0.617 nan 8.210 nan 0.000 0.484 82 H N 6.410 125.513 119.070 0.054 0.000 2.652 82 H HA 0.494 5.049 4.556 -0.000 0.000 0.298 82 H C -0.286 175.087 175.328 0.076 0.000 1.076 82 H CA 0.005 56.085 56.048 0.053 0.000 1.360 82 H CB 0.870 30.651 29.762 0.032 0.000 1.421 82 H HN 0.484 nan 8.280 nan 0.000 0.464 83 I N 2.941 123.612 120.570 0.168 0.000 2.412 83 I HA 0.180 4.349 4.170 -0.001 0.000 0.296 83 I C -0.189 176.048 176.117 0.200 0.000 0.987 83 I CA -0.737 60.671 61.300 0.179 0.000 1.180 83 I CB 1.405 39.515 38.000 0.184 0.000 1.340 83 I HN 0.394 nan 8.210 nan 0.000 0.455 84 Q N 5.161 125.064 119.800 0.172 0.000 2.508 84 Q HA 0.478 4.818 4.340 -0.001 0.000 0.247 84 Q C -0.637 175.475 176.000 0.187 0.000 1.047 84 Q CA -0.589 55.315 55.803 0.169 0.000 0.783 84 Q CB 1.811 30.615 28.738 0.109 0.000 1.172 84 Q HN 0.749 nan 8.270 nan 0.000 0.515 85 A N 2.807 125.796 122.820 0.282 0.000 2.409 85 A HA 0.174 4.493 4.320 -0.001 0.000 0.262 85 A C 1.131 178.895 177.584 0.298 0.000 1.113 85 A CA -0.165 52.050 52.037 0.297 0.000 0.790 85 A CB 0.355 19.582 19.000 0.378 0.000 1.046 85 A HN 0.685 nan 8.150 nan 0.000 0.496 86 K N 1.413 121.922 120.400 0.181 0.000 2.296 86 K HA 0.056 4.376 4.320 -0.001 0.000 0.200 86 K C 0.585 177.228 176.600 0.073 0.000 1.048 86 K CA 1.155 57.480 56.287 0.063 0.000 0.966 86 K CB -0.145 32.374 32.500 0.031 0.000 0.754 86 K HN 0.703 nan 8.250 nan 0.000 0.466 87 S N -0.962 114.913 115.700 0.292 0.000 2.671 87 S HA 0.257 4.726 4.470 -0.001 0.000 0.277 87 S C 0.892 175.768 174.600 0.460 0.000 1.165 87 S CA -0.654 57.796 58.200 0.416 0.000 0.822 87 S CB 1.564 64.882 63.200 0.197 0.000 1.150 87 S HN -0.148 nan 8.310 nan 0.000 0.479 88 V N 1.415 121.552 119.914 0.371 0.000 2.490 88 V HA -0.055 4.065 4.120 -0.001 0.000 0.250 88 V C 3.078 179.220 176.094 0.080 0.000 1.061 88 V CA 2.154 64.519 62.300 0.109 0.000 1.064 88 V CB -2.107 29.748 31.823 0.054 0.000 0.670 88 V HN 1.021 nan 8.190 nan 0.000 0.461 89 A N 0.077 122.953 122.820 0.093 0.000 1.896 89 A HA -0.353 3.967 4.320 -0.001 0.000 0.220 89 A C 2.348 179.963 177.584 0.052 0.000 1.206 89 A CA 2.493 54.563 52.037 0.056 0.000 0.647 89 A CB -0.604 18.429 19.000 0.055 0.000 0.828 89 A HN 0.605 nan 8.150 nan 0.000 0.455 90 E N -0.674 119.579 120.200 0.087 0.000 2.285 90 E HA -0.029 4.321 4.350 -0.001 0.000 0.194 90 E C 1.860 178.506 176.600 0.077 0.000 0.997 90 E CA 0.736 57.186 56.400 0.083 0.000 0.845 90 E CB -0.006 29.762 29.700 0.114 0.000 0.782 90 E HN 0.360 nan 8.360 nan 0.000 0.491 91 V N 1.080 121.046 119.914 0.087 0.000 2.407 91 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 91 V C 2.348 178.408 176.094 -0.056 0.000 1.055 91 V CA 1.872 64.191 62.300 0.031 0.000 1.049 91 V CB -0.502 31.336 31.823 0.024 0.000 0.662 91 V HN 0.357 nan 8.190 nan 0.000 0.455 92 A N -0.449 122.358 122.820 -0.023 0.000 1.897 92 A HA -0.203 4.117 4.320 -0.001 0.000 0.215 92 A C 2.302 179.881 177.584 -0.007 0.000 1.181 92 A CA 1.853 53.873 52.037 -0.029 0.000 0.620 92 A CB -0.449 18.538 19.000 -0.022 0.000 0.821 92 A HN 0.490 nan 8.150 nan 0.000 0.443 93 K N -0.360 120.040 120.400 -0.000 0.000 2.103 93 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 93 K C 1.710 178.330 176.600 0.032 0.000 1.048 93 K CA 1.644 57.943 56.287 0.021 0.000 0.930 93 K CB -0.295 32.214 32.500 0.014 0.000 0.716 93 K HN 0.531 nan 8.250 nan 0.000 0.444 94 I N 0.032 120.591 120.570 -0.018 0.000 2.141 94 I HA -0.328 3.841 4.170 -0.001 0.000 0.236 94 I C 2.411 178.460 176.117 -0.114 0.000 1.071 94 I CA 0.751 62.016 61.300 -0.058 0.000 1.345 94 I CB -0.318 37.630 38.000 -0.087 0.000 1.066 94 I HN 0.295 nan 8.210 nan 0.000 0.406 95 C N 0.266 119.444 119.300 -0.203 0.000 2.336 95 C HA -0.316 4.144 4.460 -0.001 0.000 0.275 95 C C 2.779 177.690 174.990 -0.132 0.000 1.175 95 C CA 1.607 60.481 59.018 -0.239 0.000 1.771 95 C CB -1.196 26.388 27.740 -0.260 0.000 2.030 95 C HN 0.537 nan 8.230 nan 0.000 0.442 96 Y N 1.386 121.598 120.300 -0.146 0.000 2.040 96 Y HA -0.288 4.261 4.550 -0.001 0.000 0.275 96 Y C 2.498 178.332 175.900 -0.110 0.000 1.171 96 Y CA 2.462 60.496 58.100 -0.110 0.000 1.123 96 Y CB -0.646 37.764 38.460 -0.083 0.000 0.963 96 Y HN 0.424 nan 8.280 nan 0.000 0.493 97 E N -0.207 119.999 120.200 0.011 0.000 2.265 97 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 97 E C 2.008 178.494 176.600 -0.191 0.000 0.996 97 E CA 1.260 57.603 56.400 -0.096 0.000 0.832 97 E CB -0.263 29.453 29.700 0.027 0.000 0.756 97 E HN 0.642 nan 8.360 nan 0.000 0.491 98 I N -0.407 120.055 120.570 -0.180 0.000 2.206 98 I HA -0.107 4.063 4.170 -0.001 0.000 0.239 98 I C 2.484 178.465 176.117 -0.227 0.000 1.078 98 I CA 0.911 62.103 61.300 -0.180 0.000 1.367 98 I CB -0.640 37.267 38.000 -0.155 0.000 1.078 98 I HN 0.214 nan 8.210 nan 0.000 0.413 99 G N 0.912 109.565 108.800 -0.245 0.000 2.597 99 G HA2 -0.424 3.535 3.960 -0.001 0.000 0.222 99 G HA3 -0.424 3.535 3.960 -0.001 0.000 0.222 99 G C 1.360 176.028 174.900 -0.386 0.000 1.135 99 G CA 1.758 46.704 45.100 -0.256 0.000 0.759 99 G HN 0.377 nan 8.290 nan 0.000 0.595 100 N N 0.071 118.466 118.700 -0.508 0.000 2.443 100 N HA -0.039 4.701 4.740 -0.001 0.000 0.184 100 N C 2.038 177.241 175.510 -0.513 0.000 1.037 100 N CA 0.599 53.316 53.050 -0.555 0.000 0.896 100 N CB -0.158 37.992 38.487 -0.562 0.000 0.959 100 N HN 0.326 nan 8.380 nan 0.000 0.442 101 R N -0.697 119.570 120.500 -0.389 0.000 2.334 101 R HA 0.087 4.427 4.340 -0.001 0.000 0.216 101 R C -0.294 175.872 176.300 -0.223 0.000 0.905 101 R CA -0.065 55.869 56.100 -0.276 0.000 1.064 101 R CB -0.024 30.182 30.300 -0.156 0.000 1.046 101 R HN 0.407 nan 8.270 nan 0.000 0.508 102 H N -1.267 117.748 119.070 -0.091 0.000 2.557 102 H HA -0.205 4.351 4.556 -0.001 0.000 0.319 102 H C 0.150 175.452 175.328 -0.043 0.000 1.102 102 H CA 0.762 56.770 56.048 -0.068 0.000 1.126 102 H CB -1.748 27.984 29.762 -0.050 0.000 1.498 102 H HN 0.359 nan 8.280 nan 0.000 0.411 103 A N 0.036 122.856 122.820 0.000 0.000 2.274 103 A HA 0.853 5.173 4.320 -0.001 0.000 0.297 103 A C 0.566 178.159 177.584 0.014 0.000 1.191 103 A CA 0.010 52.055 52.037 0.012 0.000 0.889 103 A CB 0.862 19.843 19.000 -0.031 0.000 1.294 103 A HN 0.606 nan 8.150 nan 0.000 0.506 104 A N -1.063 121.779 122.820 0.036 0.000 2.324 104 A HA 0.727 5.047 4.320 -0.001 0.000 0.330 104 A C -0.947 176.627 177.584 -0.017 0.000 1.165 104 A CA -0.374 51.682 52.037 0.032 0.000 0.813 104 A CB 0.859 19.953 19.000 0.157 0.000 1.197 104 A HN 1.569 nan 8.150 nan 0.000 0.484 105 L N 1.214 122.341 121.223 -0.159 0.000 2.545 105 L HA 0.660 5.000 4.340 -0.001 0.000 0.258 105 L C -2.048 174.628 176.870 -0.324 0.000 0.942 105 L CA -0.117 54.652 54.840 -0.119 0.000 0.855 105 L CB 1.701 43.663 42.059 -0.161 0.000 1.374 105 L HN 0.706 nan 8.230 nan 0.000 0.411 106 Y N 2.757 122.994 120.300 -0.104 0.000 2.462 106 Y HA 0.538 5.088 4.550 -0.000 0.000 0.346 106 Y C -0.782 175.145 175.900 0.046 0.000 0.976 106 Y CA -0.552 57.505 58.100 -0.072 0.000 1.044 106 Y CB 1.719 40.139 38.460 -0.066 0.000 1.230 106 Y HN 0.389 nan 8.280 nan 0.000 0.455 107 Y N 1.427 121.883 120.300 0.260 0.000 2.578 107 Y HA 0.209 4.758 4.550 -0.000 0.000 0.339 107 Y C 1.112 177.015 175.900 0.004 0.000 1.231 107 Y CA 0.596 58.780 58.100 0.141 0.000 1.461 107 Y CB 0.314 38.816 38.460 0.069 0.000 1.323 107 Y HN 0.789 nan 8.280 nan 0.000 0.590 108 G N 1.469 110.248 108.800 -0.035 0.000 2.873 108 G HA2 0.266 4.225 3.960 -0.001 0.000 0.170 108 G HA3 0.266 4.225 3.960 -0.001 0.000 0.170 108 G C 0.202 175.096 174.900 -0.010 0.000 1.608 108 G CA 0.157 45.223 45.100 -0.057 0.000 1.084 108 G HN 0.699 nan 8.290 nan 0.000 0.563 109 E N -2.061 118.128 120.200 -0.019 0.000 3.297 109 E HA 0.096 4.445 4.350 -0.001 0.000 0.232 109 E C 1.264 177.862 176.600 -0.002 0.000 1.143 109 E CA 0.025 56.427 56.400 0.004 0.000 1.741 109 E CB 0.385 30.105 29.700 0.034 0.000 1.925 109 E HN 0.354 nan 8.360 nan 0.000 0.924 110 S N 0.399 116.103 115.700 0.007 0.000 2.618 110 S HA -0.008 4.462 4.470 -0.001 0.000 0.254 110 S C 1.084 175.701 174.600 0.027 0.000 1.284 110 S CA 0.221 58.433 58.200 0.020 0.000 0.975 110 S CB 1.094 64.314 63.200 0.033 0.000 1.022 110 S HN 0.217 nan 8.310 nan 0.000 0.571 111 Q N -1.226 118.642 119.800 0.114 0.000 2.297 111 Q HA 0.163 4.502 4.340 -0.001 0.000 0.203 111 Q C -0.140 176.072 176.000 0.354 0.000 0.931 111 Q CA 0.709 56.656 55.803 0.239 0.000 0.885 111 Q CB 0.090 29.048 28.738 0.367 0.000 0.991 111 Q HN 0.722 nan 8.270 nan 0.000 0.498 112 F N 0.776 120.684 119.950 -0.070 0.000 2.855 112 F HA 0.348 4.874 4.527 -0.000 0.000 0.317 112 F C -0.244 175.536 175.800 -0.034 0.000 1.169 112 F CA -0.468 57.528 58.000 -0.008 0.000 1.299 112 F CB 0.519 39.565 39.000 0.078 0.000 0.962 112 F HN -0.035 nan 8.300 nan 0.000 0.506 113 E N 0.554 120.709 120.200 -0.075 0.000 2.179 113 E HA 0.607 4.957 4.350 -0.001 0.000 0.275 113 E C -1.373 174.964 176.600 -0.438 0.000 0.945 113 E CA -0.185 56.171 56.400 -0.073 0.000 0.792 113 E CB 1.219 30.925 29.700 0.011 0.000 1.125 113 E HN 0.046 nan 8.360 nan 0.000 0.397 114 F N 1.816 121.821 119.950 0.091 0.000 2.643 114 F HA 0.509 5.036 4.527 -0.000 0.000 0.314 114 F C -0.466 175.325 175.800 -0.016 0.000 1.096 114 F CA -0.923 57.108 58.000 0.050 0.000 0.953 114 F CB 2.201 41.212 39.000 0.019 0.000 1.345 114 F HN 0.267 nan 8.300 nan 0.000 0.468 115 K N 0.324 120.831 120.400 0.179 0.000 2.469 115 K HA 0.712 5.031 4.320 -0.001 0.000 0.254 115 K C -1.271 175.353 176.600 0.041 0.000 0.939 115 K CA -0.977 55.282 56.287 -0.048 0.000 0.812 115 K CB 2.549 34.873 32.500 -0.294 0.000 1.301 115 K HN 0.603 nan 8.250 nan 0.000 0.433 116 T N 1.570 116.094 114.554 -0.050 0.000 2.956 116 T HA 0.440 4.790 4.350 -0.001 0.000 0.312 116 T C -2.826 171.804 174.700 -0.116 0.000 1.151 116 T CA -2.095 59.992 62.100 -0.021 0.000 1.024 116 T CB 1.505 70.362 68.868 -0.018 0.000 1.140 116 T HN 0.134 nan 8.240 nan 0.000 0.473 117 P HA 0.083 nan 4.420 nan 0.000 0.271 117 P C -1.030 176.282 177.300 0.019 0.000 1.212 117 P CA 0.009 63.019 63.100 -0.150 0.000 0.788 117 P CB 0.151 31.800 31.700 -0.084 0.000 0.865 118 F N 1.963 121.905 119.950 -0.013 0.000 2.424 118 F HA 0.354 4.881 4.527 -0.000 0.000 0.356 118 F C 0.175 176.015 175.800 0.067 0.000 1.110 118 F CA -0.080 57.936 58.000 0.026 0.000 1.161 118 F CB 0.517 39.539 39.000 0.037 0.000 1.115 118 F HN 0.203 nan 8.300 nan 0.000 0.507 119 E N 4.139 123.859 120.200 -0.801 0.000 2.275 119 E HA 0.194 4.544 4.350 -0.001 0.000 0.270 119 E C 0.218 176.410 176.600 -0.679 0.000 0.882 119 E CA -0.670 55.401 56.400 -0.547 0.000 0.758 119 E CB 1.677 31.272 29.700 -0.176 0.000 1.195 119 E HN 0.630 nan 8.360 nan 0.000 0.419 120 K N 3.421 123.571 120.400 -0.416 0.000 2.218 120 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 120 K C -1.095 175.413 176.600 -0.153 0.000 1.046 120 K CA 1.549 57.703 56.287 -0.223 0.000 0.933 120 K CB -0.775 31.738 32.500 0.022 0.000 0.728 120 K HN 0.295 nan 8.250 nan 0.000 0.454 121 P HA -0.035 nan 4.420 nan 0.000 0.221 121 P C 0.852 178.086 177.300 -0.110 0.000 1.155 121 P CA 1.123 64.168 63.100 -0.092 0.000 0.812 121 P CB 0.105 31.764 31.700 -0.068 0.000 0.801 122 T N 0.510 114.969 114.554 -0.159 0.000 2.857 122 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 122 T C 1.787 176.406 174.700 -0.136 0.000 1.048 122 T CA 0.599 62.613 62.100 -0.143 0.000 1.139 122 T CB -0.700 68.071 68.868 -0.162 0.000 0.874 122 T HN -0.068 nan 8.240 nan 0.000 0.455 123 L N 1.988 123.093 121.223 -0.197 0.000 1.955 123 L HA -0.018 4.322 4.340 -0.001 0.000 0.213 123 L C 2.724 179.556 176.870 -0.063 0.000 1.072 123 L CA 2.224 56.988 54.840 -0.127 0.000 0.755 123 L CB -1.401 40.569 42.059 -0.150 0.000 0.888 123 L HN 0.247 nan 8.230 nan 0.000 0.432 124 A N -0.674 122.107 122.820 -0.064 0.000 1.940 124 A HA -0.297 4.023 4.320 -0.001 0.000 0.221 124 A C 2.249 179.816 177.584 -0.028 0.000 1.190 124 A CA 2.367 54.384 52.037 -0.033 0.000 0.647 124 A CB -1.240 17.740 19.000 -0.034 0.000 0.821 124 A HN 0.551 nan 8.150 nan 0.000 0.457 125 L N -0.283 120.915 121.223 -0.042 0.000 1.955 125 L HA -0.150 4.189 4.340 -0.001 0.000 0.213 125 L C 2.314 179.172 176.870 -0.020 0.000 1.072 125 L CA 2.145 56.964 54.840 -0.035 0.000 0.755 125 L CB -0.999 41.029 42.059 -0.052 0.000 0.888 125 L HN 0.427 nan 8.230 nan 0.000 0.432 126 L N -0.582 120.629 121.223 -0.021 0.000 2.261 126 L HA -0.218 4.121 4.340 -0.001 0.000 0.216 126 L C 2.364 179.241 176.870 0.012 0.000 1.114 126 L CA 1.420 56.259 54.840 -0.002 0.000 0.777 126 L CB -0.481 41.580 42.059 0.004 0.000 0.910 126 L HN 0.442 nan 8.230 nan 0.000 0.440 127 E N -0.541 119.664 120.200 0.009 0.000 2.140 127 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 127 E C 1.961 178.569 176.600 0.013 0.000 0.973 127 E CA 0.209 56.618 56.400 0.016 0.000 0.829 127 E CB -0.034 29.677 29.700 0.018 0.000 0.781 127 E HN 0.230 nan 8.360 nan 0.000 0.466 128 K N 0.822 121.226 120.400 0.007 0.000 2.144 128 K HA -0.164 4.156 4.320 -0.001 0.000 0.209 128 K C 1.652 178.258 176.600 0.010 0.000 1.047 128 K CA 1.345 57.636 56.287 0.006 0.000 0.927 128 K CB -0.130 32.370 32.500 0.001 0.000 0.716 128 K HN 0.160 nan 8.250 nan 0.000 0.454 129 L N -1.026 120.204 121.223 0.012 0.000 2.567 129 L HA 0.177 4.517 4.340 -0.001 0.000 0.225 129 L C 1.107 177.990 176.870 0.022 0.000 1.119 129 L CA 0.220 55.070 54.840 0.016 0.000 0.871 129 L CB -0.078 41.991 42.059 0.017 0.000 1.036 129 L HN 0.322 nan 8.230 nan 0.000 0.459 130 G N 1.341 110.154 108.800 0.022 0.000 2.283 130 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.280 130 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.280 130 G C 0.239 175.160 174.900 0.035 0.000 1.029 130 G CA 0.251 45.367 45.100 0.026 0.000 0.840 130 G HN 0.159 nan 8.290 nan 0.000 0.505 131 V N 0.645 120.582 119.914 0.038 0.000 2.775 131 V HA 0.403 4.523 4.120 -0.001 0.000 0.299 131 V C 0.710 176.838 176.094 0.056 0.000 1.062 131 V CA -0.182 62.150 62.300 0.052 0.000 1.063 131 V CB 1.879 33.735 31.823 0.055 0.000 0.994 131 V HN 0.550 nan 8.190 nan 0.000 0.483 132 Q N 4.432 124.272 119.800 0.067 0.000 2.293 132 Q HA 0.417 4.756 4.340 -0.001 0.000 0.261 132 Q C -0.825 175.225 176.000 0.083 0.000 0.960 132 Q CA -0.440 55.402 55.803 0.065 0.000 0.882 132 Q CB 1.852 30.621 28.738 0.052 0.000 1.275 132 Q HN 1.058 nan 8.270 nan 0.000 0.445 133 N N 2.130 120.880 118.700 0.082 0.000 3.278 133 N HA 0.683 5.423 4.740 -0.001 0.000 0.307 133 N C -1.480 174.089 175.510 0.099 0.000 1.551 133 N CA -0.992 52.120 53.050 0.104 0.000 0.794 133 N CB 1.810 40.356 38.487 0.098 0.000 1.770 133 N HN 0.504 nan 8.380 nan 0.000 0.612 134 R N -0.049 120.526 120.500 0.125 0.000 2.979 134 R HA 0.233 4.573 4.340 -0.001 0.000 0.245 134 R C -2.226 174.161 176.300 0.145 0.000 1.104 134 R CA -0.552 55.611 56.100 0.104 0.000 1.056 134 R CB 1.623 31.960 30.300 0.062 0.000 1.265 134 R HN 0.457 nan 8.270 nan 0.000 0.470 135 V N 6.137 126.131 119.914 0.132 0.000 2.432 135 V HA 0.415 4.534 4.120 -0.001 0.000 0.271 135 V C 0.084 176.228 176.094 0.084 0.000 1.046 135 V CA -0.031 62.358 62.300 0.149 0.000 0.945 135 V CB 1.129 33.049 31.823 0.162 0.000 0.992 135 V HN 0.468 nan 8.190 nan 0.000 0.471 136 L N 3.615 124.915 121.223 0.128 0.000 2.401 136 L HA 0.469 4.808 4.340 -0.001 0.000 0.266 136 L C 0.141 177.050 176.870 0.066 0.000 0.991 136 L CA -0.506 54.375 54.840 0.068 0.000 0.818 136 L CB 2.246 44.322 42.059 0.029 0.000 1.321 136 L HN 0.489 nan 8.230 nan 0.000 0.413 137 S N 1.585 117.294 115.700 0.014 0.000 2.465 137 S HA 0.418 4.888 4.470 -0.001 0.000 0.280 137 S C -0.093 174.519 174.600 0.020 0.000 1.232 137 S CA -0.084 58.120 58.200 0.007 0.000 1.066 137 S CB -0.031 63.163 63.200 -0.010 0.000 0.929 137 S HN 0.754 nan 8.310 nan 0.000 0.494 138 S N 4.180 119.889 115.700 0.016 0.000 2.727 138 S HA 0.578 5.048 4.470 -0.001 0.000 0.278 138 S C -1.126 173.443 174.600 -0.052 0.000 1.186 138 S CA -1.064 57.141 58.200 0.009 0.000 0.836 138 S CB 0.823 64.076 63.200 0.090 0.000 1.186 138 S HN 0.594 nan 8.310 nan 0.000 0.499 139 K N -0.095 120.274 120.400 -0.051 0.000 2.126 139 K HA 0.675 4.994 4.320 -0.001 0.000 0.257 139 K C -1.261 175.234 176.600 -0.175 0.000 1.007 139 K CA -0.443 55.801 56.287 -0.073 0.000 0.928 139 K CB 0.551 33.033 32.500 -0.030 0.000 1.013 139 K HN 0.590 nan 8.250 nan 0.000 0.473 140 L N 3.021 124.132 121.223 -0.188 0.000 2.485 140 L HA 0.225 4.565 4.340 -0.001 0.000 0.260 140 L C -1.272 175.535 176.870 -0.105 0.000 0.998 140 L CA -0.745 53.870 54.840 -0.375 0.000 0.883 140 L CB 1.703 43.346 42.059 -0.694 0.000 1.196 140 L HN 0.642 nan 8.230 nan 0.000 0.443 141 D N 0.774 121.175 120.400 0.002 0.000 2.352 141 D HA 0.097 4.737 4.640 -0.001 0.000 0.245 141 D C 1.381 177.857 176.300 0.292 0.000 1.224 141 D CA 0.161 54.246 54.000 0.141 0.000 0.879 141 D CB 1.254 42.120 40.800 0.110 0.000 1.057 141 D HN 0.477 nan 8.370 nan 0.000 0.491 142 S N 3.252 119.121 115.700 0.283 0.000 2.441 142 S HA -0.327 4.142 4.470 -0.001 0.000 0.242 142 S C 1.629 176.330 174.600 0.168 0.000 1.018 142 S CA 1.001 59.352 58.200 0.251 0.000 0.988 142 S CB -0.307 63.010 63.200 0.195 0.000 0.778 142 S HN 0.608 nan 8.310 nan 0.000 0.498 143 K N 1.362 121.855 120.400 0.154 0.000 2.643 143 K HA 0.033 4.353 4.320 -0.001 0.000 0.193 143 K C 1.174 177.873 176.600 0.165 0.000 1.027 143 K CA 1.035 57.399 56.287 0.128 0.000 1.033 143 K CB -0.003 32.557 32.500 0.099 0.000 0.827 143 K HN 0.305 nan 8.250 nan 0.000 0.500 144 E N -0.348 119.983 120.200 0.217 0.000 2.703 144 E HA 0.167 4.516 4.350 -0.001 0.000 0.214 144 E C -0.818 175.859 176.600 0.129 0.000 0.944 144 E CA -0.222 56.353 56.400 0.291 0.000 1.299 144 E CB 0.445 30.350 29.700 0.342 0.000 1.189 144 E HN 0.217 nan 8.360 nan 0.000 0.597 145 R N 1.319 121.717 120.500 -0.169 0.000 2.438 145 R HA 0.280 4.620 4.340 -0.001 0.000 0.287 145 R C -0.241 175.850 176.300 -0.349 0.000 1.077 145 R CA -0.276 55.409 56.100 -0.691 0.000 1.034 145 R CB 0.416 30.356 30.300 -0.600 0.000 0.993 145 R HN 0.051 nan 8.270 nan 0.000 0.459 146 L N 3.586 124.552 121.223 -0.429 0.000 2.418 146 L HA 0.218 4.557 4.340 -0.001 0.000 0.265 146 L C 1.521 178.280 176.870 -0.184 0.000 1.143 146 L CA -0.620 54.043 54.840 -0.293 0.000 0.809 146 L CB 1.271 43.102 42.059 -0.381 0.000 1.124 146 L HN 0.855 nan 8.230 nan 0.000 0.456 147 T N -1.552 112.946 114.554 -0.093 0.000 2.837 147 T HA 0.097 4.446 4.350 -0.001 0.000 0.248 147 T C 0.569 175.244 174.700 -0.042 0.000 1.033 147 T CA 0.032 62.101 62.100 -0.052 0.000 1.150 147 T CB -0.067 68.793 68.868 -0.012 0.000 0.865 147 T HN 0.348 nan 8.240 nan 0.000 0.425 148 V N 1.594 121.487 119.914 -0.035 0.000 3.411 148 V HA -0.119 4.000 4.120 -0.001 0.000 0.484 148 V C 0.013 176.100 176.094 -0.012 0.000 0.682 148 V CA -0.111 62.176 62.300 -0.022 0.000 2.023 148 V CB -2.049 29.762 31.823 -0.020 0.000 2.468 148 V HN 0.718 nan 8.190 nan 0.000 0.502 149 S N 0.000 115.696 115.700 -0.006 0.000 2.498 149 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 149 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 149 S CB 0.000 63.201 63.200 0.002 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517