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 1j1q_1_A DATA FIRST_RESID 1 DATA SEQUENCE INTITFDAGN ATINKYATFM ESLRNEAKDP SLKcYGIPML PNTNSTIKYL DATA SEQUENCE LVKLQGASLK TITLMLRRNN LYVMGYSDPY DNKcRYHIFN DIKGTEYSDV DATA SEQUENCE ENTLcPSSNP RVAKPINYNG LYPTLEKKAG VTSRNEVQLG IQILSSDIGK DATA SEQUENCE ISGQGSFTEK IEAKFLLVAI QMVSEAARFK YIENQVKTNF NRDFSPNDKV DATA SEQUENCE LDLEENWGKI STAIHNSKNG ALPKPLELKN ADGTKWIVLR VDEIKPDVGL DATA SEQUENCE LNYVNGTcQA T 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.144 176.117 0.046 0.000 1.063 1 I CA 0.000 61.322 61.300 0.036 0.000 1.566 1 I CB 0.000 38.020 38.000 0.033 0.000 1.214 2 N N 2.731 121.458 118.700 0.044 0.000 1.990 2 N HA -0.108 4.633 4.740 0.003 0.000 0.291 2 N C -0.260 175.289 175.510 0.066 0.000 1.249 2 N CA 0.443 53.523 53.050 0.051 0.000 0.808 2 N CB 0.113 38.630 38.487 0.050 0.000 1.040 2 N HN 0.722 nan 8.380 nan 0.000 0.484 3 T N 2.821 117.415 114.554 0.068 0.000 2.834 3 T HA 0.256 4.608 4.350 0.003 0.000 0.298 3 T C 0.798 175.560 174.700 0.102 0.000 0.966 3 T CA -0.253 61.897 62.100 0.083 0.000 1.141 3 T CB 0.168 69.079 68.868 0.071 0.000 0.905 3 T HN 0.362 nan 8.240 nan 0.000 0.535 4 I N 3.736 124.390 120.570 0.140 0.000 2.325 4 I HA 0.207 4.379 4.170 0.003 0.000 0.291 4 I C 0.723 176.959 176.117 0.198 0.000 1.019 4 I CA -0.321 61.095 61.300 0.194 0.000 1.302 4 I CB 1.001 39.147 38.000 0.244 0.000 1.401 4 I HN 0.523 nan 8.210 nan 0.000 0.485 5 T N 6.458 121.094 114.554 0.137 0.000 2.867 5 T HA 0.477 4.828 4.350 0.003 0.000 0.282 5 T C -0.792 173.892 174.700 -0.027 0.000 1.000 5 T CA -0.393 61.737 62.100 0.051 0.000 1.042 5 T CB 1.197 70.082 68.868 0.029 0.000 0.973 5 T HN 0.314 nan 8.240 nan 0.000 0.465 6 F N 2.374 122.100 119.950 -0.373 0.000 2.539 6 F HA 0.407 4.935 4.527 0.003 0.000 0.318 6 F C -0.956 174.702 175.800 -0.237 0.000 1.135 6 F CA -1.000 56.695 58.000 -0.508 0.000 0.915 6 F CB 1.483 39.734 39.000 -1.249 0.000 1.176 6 F HN 0.398 nan 8.300 nan 0.000 0.440 7 D N 4.948 124.867 120.400 -0.803 0.000 2.428 7 D HA 0.358 5.000 4.640 0.003 0.000 0.221 7 D C 0.517 176.250 176.300 -0.945 0.000 1.123 7 D CA 0.073 53.690 54.000 -0.639 0.000 0.869 7 D CB 1.678 42.269 40.800 -0.349 0.000 1.032 7 D HN 0.648 nan 8.370 nan 0.000 0.506 8 A N 2.839 125.247 122.820 -0.687 0.000 2.169 8 A HA 0.185 4.506 4.320 0.003 0.000 0.212 8 A C 1.930 179.383 177.584 -0.218 0.000 1.153 8 A CA 0.914 52.705 52.037 -0.410 0.000 0.756 8 A CB -0.084 18.863 19.000 -0.089 0.000 0.813 8 A HN 0.579 nan 8.150 nan 0.000 0.471 9 G N -0.297 108.381 108.800 -0.203 0.000 2.408 9 G HA2 -0.089 3.873 3.960 0.003 0.000 0.215 9 G HA3 -0.089 3.873 3.960 0.003 0.000 0.215 9 G C 0.692 175.535 174.900 -0.096 0.000 1.156 9 G CA 0.844 45.872 45.100 -0.120 0.000 0.793 9 G HN 0.520 nan 8.290 nan 0.000 0.535 10 N N 0.108 118.737 118.700 -0.118 0.000 2.765 10 N HA 0.528 5.269 4.740 0.003 0.000 0.277 10 N C -0.375 175.111 175.510 -0.041 0.000 1.750 10 N CA -0.268 52.747 53.050 -0.059 0.000 0.827 10 N CB 0.663 39.118 38.487 -0.054 0.000 1.200 10 N HN 0.243 nan 8.380 nan 0.000 0.494 11 A N 0.487 123.321 122.820 0.023 0.000 2.295 11 A HA 0.791 5.113 4.320 0.003 0.000 0.318 11 A C 0.226 178.013 177.584 0.338 0.000 1.134 11 A CA -0.333 51.808 52.037 0.174 0.000 0.827 11 A CB 0.606 19.774 19.000 0.280 0.000 1.136 11 A HN 0.452 nan 8.150 nan 0.000 0.493 12 T N -1.410 113.321 114.554 0.295 0.000 2.906 12 T HA 0.529 4.881 4.350 0.003 0.000 0.295 12 T C 0.969 175.471 174.700 -0.330 0.000 1.075 12 T CA -0.533 61.572 62.100 0.008 0.000 1.005 12 T CB 0.725 69.588 68.868 -0.009 0.000 1.136 12 T HN 0.347 nan 8.240 nan 0.000 0.498 13 I N 1.029 121.075 120.570 -0.874 0.000 2.145 13 I HA -0.246 3.925 4.170 0.003 0.000 0.244 13 I C 2.435 178.468 176.117 -0.140 0.000 1.075 13 I CA 1.652 62.538 61.300 -0.689 0.000 1.332 13 I CB -0.374 37.308 38.000 -0.530 0.000 1.033 13 I HN 0.678 nan 8.210 nan 0.000 0.410 14 N N 0.371 119.019 118.700 -0.087 0.000 2.166 14 N HA -0.161 4.581 4.740 0.003 0.000 0.186 14 N C 1.754 177.323 175.510 0.098 0.000 1.019 14 N CA 1.009 54.066 53.050 0.011 0.000 0.856 14 N CB 0.024 38.511 38.487 0.000 0.000 0.993 14 N HN 0.101 nan 8.380 nan 0.000 0.426 15 K N -0.240 120.257 120.400 0.163 0.000 2.057 15 K HA -0.091 4.231 4.320 0.003 0.000 0.206 15 K C 1.812 178.687 176.600 0.459 0.000 1.050 15 K CA 0.838 57.296 56.287 0.286 0.000 0.935 15 K CB -0.793 31.890 32.500 0.306 0.000 0.715 15 K HN 0.317 nan 8.250 nan 0.000 0.439 16 Y N 1.531 122.066 120.300 0.391 0.000 2.181 16 Y HA -0.207 4.345 4.550 0.003 0.000 0.288 16 Y C 2.109 178.085 175.900 0.126 0.000 1.146 16 Y CA 1.552 59.794 58.100 0.237 0.000 1.164 16 Y CB -0.395 38.243 38.460 0.297 0.000 0.982 16 Y HN 0.073 nan 8.280 nan 0.000 0.515 17 A N -1.168 121.716 122.820 0.106 0.000 1.933 17 A HA -0.164 4.157 4.320 0.003 0.000 0.218 17 A C 2.250 179.812 177.584 -0.037 0.000 1.175 17 A CA 2.129 54.153 52.037 -0.022 0.000 0.628 17 A CB -1.238 17.779 19.000 0.028 0.000 0.814 17 A HN 0.477 nan 8.150 nan 0.000 0.444 18 T N -0.758 113.826 114.554 0.050 0.000 2.777 18 T HA -0.104 4.247 4.350 0.003 0.000 0.266 18 T C 1.585 176.331 174.700 0.076 0.000 1.040 18 T CA 1.511 63.650 62.100 0.065 0.000 1.141 18 T CB -0.361 68.574 68.868 0.113 0.000 0.868 18 T HN 0.508 nan 8.240 nan 0.000 0.444 19 F N 1.887 121.795 119.950 -0.070 0.000 2.102 19 F HA -0.057 4.471 4.527 0.003 0.000 0.298 19 F C 2.053 177.723 175.800 -0.217 0.000 1.105 19 F CA 1.106 59.035 58.000 -0.118 0.000 1.239 19 F CB -0.504 38.383 39.000 -0.188 0.000 0.991 19 F HN 0.002 nan 8.300 nan 0.000 0.474 20 M N 0.375 119.643 119.600 -0.554 0.000 2.086 20 M HA -0.218 4.264 4.480 0.003 0.000 0.261 20 M C 2.294 178.402 176.300 -0.319 0.000 1.067 20 M CA 1.813 56.772 55.300 -0.568 0.000 1.116 20 M CB -1.473 30.833 32.600 -0.489 0.000 1.348 20 M HN 0.363 nan 8.290 nan 0.000 0.407 21 E N -0.092 119.994 120.200 -0.190 0.000 2.077 21 E HA -0.152 4.200 4.350 0.003 0.000 0.193 21 E C 1.934 178.481 176.600 -0.089 0.000 0.989 21 E CA 1.717 58.053 56.400 -0.106 0.000 0.800 21 E CB 0.222 29.888 29.700 -0.057 0.000 0.746 21 E HN 0.397 nan 8.360 nan 0.000 0.452 22 S N 0.719 116.376 115.700 -0.072 0.000 2.368 22 S HA -0.163 4.309 4.470 0.003 0.000 0.225 22 S C 1.834 176.393 174.600 -0.069 0.000 1.030 22 S CA 0.991 59.174 58.200 -0.028 0.000 0.999 22 S CB -0.287 62.941 63.200 0.048 0.000 0.844 22 S HN 0.262 nan 8.310 nan 0.000 0.459 23 L N 2.025 123.142 121.223 -0.175 0.000 2.056 23 L HA 0.046 4.388 4.340 0.003 0.000 0.207 23 L C 2.188 178.975 176.870 -0.138 0.000 1.078 23 L CA 1.613 56.338 54.840 -0.191 0.000 0.749 23 L CB -0.453 41.360 42.059 -0.410 0.000 0.901 23 L HN 0.099 nan 8.230 nan 0.000 0.433 24 R N -0.555 119.857 120.500 -0.147 0.000 2.092 24 R HA -0.094 4.247 4.340 0.003 0.000 0.231 24 R C 1.881 178.148 176.300 -0.055 0.000 1.119 24 R CA 1.356 57.398 56.100 -0.096 0.000 0.970 24 R CB -0.468 29.777 30.300 -0.092 0.000 0.864 24 R HN 0.454 nan 8.270 nan 0.000 0.440 25 N N 0.428 119.100 118.700 -0.047 0.000 2.331 25 N HA -0.101 4.640 4.740 0.003 0.000 0.180 25 N C 1.450 176.950 175.510 -0.015 0.000 1.019 25 N CA 0.892 53.928 53.050 -0.024 0.000 0.881 25 N CB 0.058 38.535 38.487 -0.017 0.000 0.972 25 N HN 0.177 nan 8.380 nan 0.000 0.435 26 E N 0.811 121.000 120.200 -0.017 0.000 2.112 26 E HA 0.095 4.446 4.350 0.003 0.000 0.190 26 E C 1.786 178.382 176.600 -0.008 0.000 0.979 26 E CA 0.413 56.810 56.400 -0.005 0.000 0.814 26 E CB -0.199 29.505 29.700 0.007 0.000 0.762 26 E HN 0.277 nan 8.360 nan 0.000 0.460 27 A N 2.014 124.823 122.820 -0.018 0.000 1.929 27 A HA -0.100 4.222 4.320 0.003 0.000 0.216 27 A C 1.308 178.888 177.584 -0.008 0.000 1.176 27 A CA 0.652 52.680 52.037 -0.015 0.000 0.628 27 A CB -0.465 18.519 19.000 -0.026 0.000 0.816 27 A HN 0.215 nan 8.150 nan 0.000 0.444 28 K N 1.149 121.546 120.400 -0.005 0.000 2.355 28 K HA 0.055 4.377 4.320 0.003 0.000 0.270 28 K C -0.799 175.804 176.600 0.005 0.000 1.003 28 K CA -0.290 56.001 56.287 0.007 0.000 0.957 28 K CB 0.483 32.987 32.500 0.007 0.000 0.939 28 K HN 0.220 nan 8.250 nan 0.000 0.482 29 D N 3.502 123.911 120.400 0.015 0.000 2.383 29 D HA 0.022 4.664 4.640 0.003 0.000 0.252 29 D C -1.296 175.011 176.300 0.011 0.000 1.166 29 D CA -1.822 52.184 54.000 0.010 0.000 0.879 29 D CB 1.238 42.055 40.800 0.029 0.000 1.164 29 D HN 0.414 nan 8.370 nan 0.000 0.462 30 P HA -0.060 nan 4.420 nan 0.000 0.223 30 P C 0.957 178.260 177.300 0.005 0.000 1.151 30 P CA 0.510 63.612 63.100 0.003 0.000 0.787 30 P CB 0.497 32.197 31.700 -0.000 0.000 0.788 31 S N -0.507 115.198 115.700 0.009 0.000 2.404 31 S HA 0.066 4.538 4.470 0.003 0.000 0.223 31 S C 0.859 175.468 174.600 0.014 0.000 1.040 31 S CA 0.042 58.248 58.200 0.009 0.000 0.957 31 S CB -0.453 62.753 63.200 0.011 0.000 0.826 31 S HN 0.028 nan 8.310 nan 0.000 0.491 32 L N 2.552 123.794 121.223 0.031 0.000 2.416 32 L HA 0.469 4.811 4.340 0.003 0.000 0.272 32 L C 0.049 176.935 176.870 0.026 0.000 1.161 32 L CA 0.664 55.529 54.840 0.040 0.000 0.845 32 L CB -0.155 41.954 42.059 0.083 0.000 1.119 32 L HN 0.163 nan 8.230 nan 0.000 0.464 33 K N 2.205 122.612 120.400 0.012 0.000 2.610 33 K HA 0.451 4.772 4.320 0.003 0.000 0.267 33 K C -2.135 174.449 176.600 -0.026 0.000 0.943 33 K CA -0.511 55.778 56.287 0.002 0.000 0.862 33 K CB 1.290 33.786 32.500 -0.006 0.000 1.376 33 K HN 0.592 nan 8.250 nan 0.000 0.412 34 c N 2.837 121.431 118.600 -0.010 0.000 2.535 34 c HA 0.432 5.004 4.570 0.003 0.000 0.319 34 c C -0.701 173.411 174.090 0.036 0.000 1.171 34 c CA -0.624 55.669 56.329 -0.060 0.000 1.394 34 c CB -0.196 42.339 42.510 0.043 0.000 1.990 34 c HN 1.023 nan 8.230 nan 0.000 0.466 35 Y N 1.299 121.582 120.300 -0.028 0.000 3.396 35 Y HA -0.229 4.322 4.550 0.002 0.000 0.214 35 Y C 1.573 177.471 175.900 -0.004 0.000 1.203 35 Y CA 2.091 60.181 58.100 -0.016 0.000 1.401 35 Y CB -1.566 36.885 38.460 -0.015 0.000 1.409 35 Y HN 1.493 nan 8.280 nan 0.000 0.594 36 G N -0.612 108.212 108.800 0.039 0.000 2.148 36 G HA2 -0.316 3.645 3.960 0.003 0.000 0.254 36 G HA3 -0.316 3.645 3.960 0.003 0.000 0.254 36 G C 0.037 174.967 174.900 0.049 0.000 0.981 36 G CA 0.135 45.257 45.100 0.037 0.000 0.670 36 G HN 0.547 nan 8.290 nan 0.000 0.528 37 I N 1.482 122.090 120.570 0.062 0.000 2.339 37 I HA 0.330 4.502 4.170 0.003 0.000 0.290 37 I C -2.093 174.049 176.117 0.041 0.000 0.994 37 I CA -2.657 58.677 61.300 0.057 0.000 1.191 37 I CB 1.951 39.996 38.000 0.075 0.000 1.343 37 I HN -0.166 nan 8.210 nan 0.000 0.458 38 P HA 0.117 nan 4.420 nan 0.000 0.269 38 P C -0.757 176.565 177.300 0.037 0.000 1.209 38 P CA -0.186 62.930 63.100 0.027 0.000 0.776 38 P CB 0.650 32.361 31.700 0.018 0.000 0.876 39 M N 2.961 122.586 119.600 0.041 0.000 2.508 39 M HA 0.343 4.824 4.480 0.003 0.000 0.327 39 M C -0.834 175.509 176.300 0.071 0.000 1.160 39 M CA -1.075 54.256 55.300 0.051 0.000 0.980 39 M CB 1.035 33.663 32.600 0.045 0.000 1.693 39 M HN 0.146 nan 8.290 nan 0.000 0.452 40 L N 5.536 126.813 121.223 0.090 0.000 2.439 40 L HA 0.351 4.693 4.340 0.003 0.000 0.269 40 L C -1.942 174.985 176.870 0.096 0.000 1.179 40 L CA -1.694 53.198 54.840 0.086 0.000 0.828 40 L CB 0.246 42.376 42.059 0.118 0.000 1.106 40 L HN 0.513 nan 8.230 nan 0.000 0.467 41 P HA 0.051 nan 4.420 nan 0.000 0.274 41 P C -1.031 176.091 177.300 -0.296 0.000 1.246 41 P CA -0.497 62.547 63.100 -0.095 0.000 0.795 41 P CB 0.575 32.214 31.700 -0.101 0.000 1.006 42 N N -0.143 118.133 118.700 -0.708 0.000 2.374 42 N HA 0.003 4.745 4.740 0.003 0.000 0.284 42 N C 1.115 176.399 175.510 -0.377 0.000 1.280 42 N CA 0.015 52.597 53.050 -0.780 0.000 0.963 42 N CB -1.079 36.613 38.487 -1.325 0.000 1.141 42 N HN 0.427 nan 8.380 nan 0.000 0.565 43 T N -3.217 111.168 114.554 -0.282 0.000 2.996 43 T HA -0.202 4.150 4.350 0.003 0.000 0.271 43 T C 0.600 175.199 174.700 -0.168 0.000 1.126 43 T CA 1.326 63.316 62.100 -0.184 0.000 1.103 43 T CB -1.006 67.790 68.868 -0.120 0.000 0.870 43 T HN 0.771 nan 8.240 nan 0.000 0.528 44 N N 1.401 119.993 118.700 -0.179 0.000 2.453 44 N HA 0.203 4.945 4.740 0.003 0.000 0.270 44 N C 0.006 175.439 175.510 -0.128 0.000 1.195 44 N CA -0.355 52.615 53.050 -0.133 0.000 0.902 44 N CB 0.374 38.797 38.487 -0.106 0.000 1.186 44 N HN 0.460 nan 8.380 nan 0.000 0.510 45 S N -2.018 113.594 115.700 -0.147 0.000 2.632 45 S HA 0.181 4.652 4.470 0.003 0.000 0.267 45 S C 1.188 175.728 174.600 -0.100 0.000 1.276 45 S CA -0.477 57.652 58.200 -0.119 0.000 0.998 45 S CB 0.948 64.074 63.200 -0.124 0.000 0.953 45 S HN 0.149 nan 8.310 nan 0.000 0.547 46 T N 1.224 115.735 114.554 -0.071 0.000 2.653 46 T HA -0.054 4.298 4.350 0.003 0.000 0.268 46 T C 0.542 175.211 174.700 -0.051 0.000 1.035 46 T CA 1.527 63.596 62.100 -0.050 0.000 1.154 46 T CB -0.560 68.287 68.868 -0.035 0.000 0.862 46 T HN 0.600 nan 8.240 nan 0.000 0.441 47 I N 0.889 121.422 120.570 -0.061 0.000 2.382 47 I HA 0.269 4.441 4.170 0.003 0.000 0.286 47 I C 0.581 176.614 176.117 -0.139 0.000 1.002 47 I CA -0.439 60.826 61.300 -0.058 0.000 1.135 47 I CB 2.214 40.204 38.000 -0.017 0.000 1.288 47 I HN -0.074 nan 8.210 nan 0.000 0.448 48 K N 4.747 124.979 120.400 -0.280 0.000 2.361 48 K HA 0.183 4.504 4.320 0.003 0.000 0.194 48 K C -0.807 175.377 176.600 -0.694 0.000 1.032 48 K CA 0.556 56.506 56.287 -0.563 0.000 1.048 48 K CB 0.378 32.365 32.500 -0.855 0.000 0.842 48 K HN 0.393 nan 8.250 nan 0.000 0.526 49 Y N -0.089 120.216 120.300 0.007 0.000 2.576 49 Y HA 0.500 5.051 4.550 0.003 0.000 0.346 49 Y C -0.398 175.515 175.900 0.022 0.000 1.018 49 Y CA -1.259 56.852 58.100 0.018 0.000 1.050 49 Y CB 1.414 39.887 38.460 0.021 0.000 1.280 49 Y HN -0.288 nan 8.280 nan 0.000 0.474 50 L N 2.719 124.066 121.223 0.206 0.000 2.381 50 L HA 0.655 4.997 4.340 0.003 0.000 0.268 50 L C -1.237 175.714 176.870 0.134 0.000 0.997 50 L CA -0.839 54.081 54.840 0.133 0.000 0.818 50 L CB 2.250 44.364 42.059 0.092 0.000 1.310 50 L HN 0.437 nan 8.230 nan 0.000 0.416 51 L N 2.905 124.198 121.223 0.115 0.000 2.346 51 L HA 0.677 5.019 4.340 0.003 0.000 0.276 51 L C -0.875 176.075 176.870 0.133 0.000 1.006 51 L CA -0.837 54.070 54.840 0.112 0.000 0.817 51 L CB 2.301 44.411 42.059 0.086 0.000 1.272 51 L HN 0.231 nan 8.230 nan 0.000 0.421 52 V N 2.920 122.927 119.914 0.156 0.000 2.443 52 V HA 0.323 4.444 4.120 0.003 0.000 0.293 52 V C -0.284 175.911 176.094 0.169 0.000 1.021 52 V CA -0.743 61.680 62.300 0.205 0.000 0.848 52 V CB 1.819 33.806 31.823 0.272 0.000 0.998 52 V HN 0.620 nan 8.190 nan 0.000 0.424 53 K N 5.414 125.894 120.400 0.134 0.000 2.240 53 K HA 0.683 5.005 4.320 0.003 0.000 0.271 53 K C -1.155 175.482 176.600 0.061 0.000 1.018 53 K CA -0.501 55.842 56.287 0.093 0.000 0.874 53 K CB 0.927 33.468 32.500 0.068 0.000 1.098 53 K HN 0.610 nan 8.250 nan 0.000 0.458 54 L N 3.917 125.182 121.223 0.071 0.000 2.317 54 L HA 0.412 4.753 4.340 0.003 0.000 0.281 54 L C -0.297 176.572 176.870 -0.002 0.000 1.024 54 L CA -0.741 54.130 54.840 0.051 0.000 0.810 54 L CB 1.744 43.885 42.059 0.135 0.000 1.240 54 L HN 0.653 nan 8.230 nan 0.000 0.427 55 Q N 1.145 120.907 119.800 -0.063 0.000 2.353 55 Q HA 0.609 4.951 4.340 0.003 0.000 0.268 55 Q C -0.421 175.521 176.000 -0.096 0.000 1.045 55 Q CA -0.562 55.194 55.803 -0.078 0.000 0.811 55 Q CB 2.379 31.061 28.738 -0.094 0.000 1.305 55 Q HN 0.773 nan 8.270 nan 0.000 0.447 56 G N 0.672 109.426 108.800 -0.076 0.000 2.535 56 G HA2 0.470 4.432 3.960 0.003 0.000 0.303 56 G HA3 0.470 4.432 3.960 0.003 0.000 0.303 56 G C 0.394 175.249 174.900 -0.075 0.000 1.237 56 G CA -0.032 45.024 45.100 -0.074 0.000 0.986 56 G HN 0.780 nan 8.290 nan 0.000 0.494 57 A N -0.416 122.365 122.820 -0.066 0.000 2.067 57 A HA 0.025 4.347 4.320 0.003 0.000 0.219 57 A C 2.469 180.026 177.584 -0.045 0.000 1.158 57 A CA 2.063 54.067 52.037 -0.056 0.000 0.661 57 A CB -0.583 18.389 19.000 -0.046 0.000 0.801 57 A HN 1.180 nan 8.150 nan 0.000 0.452 58 S N -1.523 114.151 115.700 -0.043 0.000 2.547 58 S HA 0.080 4.552 4.470 0.003 0.000 0.235 58 S C 0.838 175.417 174.600 -0.034 0.000 0.980 58 S CA 0.927 59.106 58.200 -0.035 0.000 0.941 58 S CB -0.220 62.958 63.200 -0.036 0.000 0.763 58 S HN 0.694 nan 8.310 nan 0.000 0.532 59 L N -1.190 120.009 121.223 -0.041 0.000 5.044 59 L HA -0.165 4.177 4.340 0.003 0.000 0.412 59 L C 0.305 177.154 176.870 -0.034 0.000 0.971 59 L CA 1.078 55.896 54.840 -0.038 0.000 1.411 59 L CB -2.034 40.008 42.059 -0.029 0.000 1.884 59 L HN 0.427 nan 8.230 nan 0.000 0.631 60 K N 0.346 120.724 120.400 -0.037 0.000 2.154 60 K HA 0.583 4.905 4.320 0.003 0.000 0.264 60 K C 0.783 177.358 176.600 -0.042 0.000 1.008 60 K CA 0.429 56.696 56.287 -0.033 0.000 0.937 60 K CB 0.979 33.457 32.500 -0.037 0.000 1.002 60 K HN 0.308 nan 8.250 nan 0.000 0.469 61 T N -1.190 113.348 114.554 -0.028 0.000 2.924 61 T HA 0.679 5.031 4.350 0.003 0.000 0.291 61 T C -0.204 174.484 174.700 -0.019 0.000 1.045 61 T CA -0.886 61.201 62.100 -0.021 0.000 1.015 61 T CB 0.950 69.819 68.868 0.002 0.000 1.103 61 T HN 0.402 nan 8.240 nan 0.000 0.496 62 I N 1.127 121.693 120.570 -0.006 0.000 2.582 62 I HA 0.399 4.571 4.170 0.003 0.000 0.292 62 I C -0.455 175.726 176.117 0.107 0.000 1.066 62 I CA -0.786 60.533 61.300 0.032 0.000 1.053 62 I CB 2.732 40.674 38.000 -0.097 0.000 1.241 62 I HN 0.727 nan 8.210 nan 0.000 0.421 63 T N 6.492 121.134 114.554 0.146 0.000 2.771 63 T HA 0.491 4.843 4.350 0.003 0.000 0.281 63 T C -0.398 174.419 174.700 0.196 0.000 0.982 63 T CA -0.474 61.715 62.100 0.148 0.000 0.978 63 T CB 0.987 69.922 68.868 0.111 0.000 0.930 63 T HN 0.065 nan 8.240 nan 0.000 0.447 64 L N 3.236 124.573 121.223 0.189 0.000 2.350 64 L HA 0.566 4.907 4.340 0.003 0.000 0.275 64 L C 0.063 177.024 176.870 0.151 0.000 1.099 64 L CA -0.239 54.716 54.840 0.191 0.000 0.808 64 L CB 1.096 43.259 42.059 0.174 0.000 1.149 64 L HN 0.643 nan 8.230 nan 0.000 0.442 65 M N 3.454 123.135 119.600 0.135 0.000 2.243 65 M HA 0.540 5.022 4.480 0.003 0.000 0.324 65 M C -1.674 174.716 176.300 0.149 0.000 1.031 65 M CA -0.627 54.736 55.300 0.105 0.000 0.949 65 M CB 1.121 33.734 32.600 0.020 0.000 1.615 65 M HN 0.278 nan 8.290 nan 0.000 0.430 66 L N 4.458 125.782 121.223 0.170 0.000 2.329 66 L HA 0.558 4.900 4.340 0.003 0.000 0.279 66 L C -0.055 176.962 176.870 0.244 0.000 1.014 66 L CA -0.222 54.729 54.840 0.185 0.000 0.814 66 L CB 1.709 43.846 42.059 0.130 0.000 1.257 66 L HN 0.670 nan 8.230 nan 0.000 0.424 67 R N 1.792 122.433 120.500 0.235 0.000 2.316 67 R HA 0.139 4.481 4.340 0.003 0.000 0.314 67 R C 1.288 177.615 176.300 0.045 0.000 1.069 67 R CA -0.005 56.204 56.100 0.182 0.000 0.959 67 R CB 0.471 30.860 30.300 0.149 0.000 0.987 67 R HN 0.574 nan 8.270 nan 0.000 0.446 68 R N 3.198 123.685 120.500 -0.022 0.000 2.120 68 R HA -0.203 4.139 4.340 0.003 0.000 0.234 68 R C 1.752 178.027 176.300 -0.042 0.000 1.123 68 R CA 1.773 57.852 56.100 -0.035 0.000 0.975 68 R CB -0.147 30.110 30.300 -0.071 0.000 0.866 68 R HN 0.679 nan 8.270 nan 0.000 0.446 69 N N 0.850 119.506 118.700 -0.073 0.000 2.244 69 N HA -0.168 4.574 4.740 0.003 0.000 0.183 69 N C 0.109 175.609 175.510 -0.017 0.000 1.016 69 N CA 1.667 54.679 53.050 -0.064 0.000 0.866 69 N CB 0.038 38.460 38.487 -0.108 0.000 0.980 69 N HN 0.419 nan 8.380 nan 0.000 0.430 70 N N -0.364 118.295 118.700 -0.068 0.000 2.081 70 N HA 0.094 4.836 4.740 0.003 0.000 0.230 70 N C 0.223 175.626 175.510 -0.178 0.000 1.351 70 N CA -0.184 52.825 53.050 -0.069 0.000 0.840 70 N CB -0.323 37.951 38.487 -0.355 0.000 1.189 70 N HN 0.139 nan 8.380 nan 0.000 0.503 71 L N -0.147 121.021 121.223 -0.092 0.000 4.179 71 L HA -0.268 4.074 4.340 0.003 0.000 0.418 71 L C -0.790 176.110 176.870 0.049 0.000 1.168 71 L CA 0.622 55.436 54.840 -0.043 0.000 0.972 71 L CB -1.848 40.145 42.059 -0.110 0.000 2.005 71 L HN 0.170 nan 8.230 nan 0.000 0.935 72 Y N -0.162 120.157 120.300 0.032 0.000 2.411 72 Y HA 0.285 4.837 4.550 0.003 0.000 0.333 72 Y C 0.886 176.835 175.900 0.081 0.000 1.186 72 Y CA -0.809 57.307 58.100 0.026 0.000 1.381 72 Y CB 0.616 39.094 38.460 0.031 0.000 1.273 72 Y HN -0.232 nan 8.280 nan 0.000 0.546 73 V N 5.650 125.729 119.914 0.275 0.000 2.555 73 V HA -0.014 4.108 4.120 0.003 0.000 0.286 73 V C 0.927 177.256 176.094 0.393 0.000 1.044 73 V CA 0.213 62.683 62.300 0.284 0.000 1.026 73 V CB 0.820 32.801 31.823 0.262 0.000 0.981 73 V HN 0.874 nan 8.190 nan 0.000 0.480 74 M N 3.161 122.960 119.600 0.332 0.000 2.534 74 M HA 0.363 4.845 4.480 0.003 0.000 0.263 74 M C 0.898 177.348 176.300 0.251 0.000 1.152 74 M CA 0.862 56.366 55.300 0.340 0.000 1.145 74 M CB 0.547 33.264 32.600 0.196 0.000 1.333 74 M HN 0.814 nan 8.290 nan 0.000 0.477 75 G N -0.361 108.503 108.800 0.106 0.000 2.342 75 G HA2 0.445 4.407 3.960 0.003 0.000 0.297 75 G HA3 0.445 4.407 3.960 0.003 0.000 0.297 75 G C -2.308 172.659 174.900 0.112 0.000 1.313 75 G CA -0.786 44.278 45.100 -0.061 0.000 0.830 75 G HN 0.243 nan 8.290 nan 0.000 0.506 76 Y N -1.135 119.138 120.300 -0.044 0.000 2.625 76 Y HA 0.867 5.419 4.550 0.003 0.000 0.338 76 Y C -0.183 175.768 175.900 0.085 0.000 1.123 76 Y CA -1.009 57.098 58.100 0.011 0.000 1.046 76 Y CB 1.516 39.976 38.460 -0.000 0.000 1.299 76 Y HN 1.199 nan 8.280 nan 0.000 0.464 77 S N 0.547 116.357 115.700 0.184 0.000 2.599 77 S HA 0.801 5.273 4.470 0.003 0.000 0.294 77 S C -1.739 172.980 174.600 0.199 0.000 1.094 77 S CA -0.576 57.724 58.200 0.166 0.000 0.931 77 S CB 2.474 65.754 63.200 0.132 0.000 1.093 77 S HN 0.999 nan 8.310 nan 0.000 0.488 78 D N -0.749 119.768 120.400 0.197 0.000 2.661 78 D HA 0.505 5.147 4.640 0.003 0.000 0.228 78 D C -3.457 172.935 176.300 0.154 0.000 1.183 78 D CA -1.913 52.179 54.000 0.153 0.000 0.844 78 D CB 1.077 41.961 40.800 0.140 0.000 1.555 78 D HN 0.268 nan 8.370 nan 0.000 0.453 79 P HA 0.205 nan 4.420 nan 0.000 0.276 79 P C -1.355 176.045 177.300 0.167 0.000 1.253 79 P CA -0.025 63.140 63.100 0.108 0.000 0.766 79 P CB -0.136 31.599 31.700 0.059 0.000 0.845 80 Y N 2.698 123.015 120.300 0.029 0.000 2.354 80 Y HA 0.301 4.853 4.550 0.003 0.000 0.330 80 Y C 0.102 176.008 175.900 0.010 0.000 1.011 80 Y CA -0.742 57.373 58.100 0.026 0.000 1.099 80 Y CB 1.351 39.834 38.460 0.037 0.000 1.179 80 Y HN 0.350 nan 8.280 nan 0.000 0.442 81 D N 4.217 124.199 120.400 -0.696 0.000 2.723 81 D HA -0.306 4.336 4.640 0.003 0.000 0.236 81 D C -0.262 175.873 176.300 -0.276 0.000 1.138 81 D CA 2.002 55.645 54.000 -0.595 0.000 0.676 81 D CB -1.250 38.964 40.800 -0.977 0.000 1.069 81 D HN 0.918 nan 8.370 nan 0.000 0.430 82 N N -1.124 117.480 118.700 -0.160 0.000 2.725 82 N HA -0.251 4.491 4.740 0.003 0.000 0.249 82 N C -0.886 174.597 175.510 -0.045 0.000 1.103 82 N CA 1.596 54.599 53.050 -0.079 0.000 0.707 82 N CB -0.237 38.209 38.487 -0.068 0.000 1.043 82 N HN 0.540 nan 8.380 nan 0.000 0.553 83 K N -0.703 119.680 120.400 -0.028 0.000 2.512 83 K HA 0.525 4.847 4.320 0.003 0.000 0.263 83 K C -1.003 175.637 176.600 0.066 0.000 0.966 83 K CA -0.764 55.536 56.287 0.023 0.000 0.851 83 K CB 2.156 34.676 32.500 0.034 0.000 1.395 83 K HN 0.069 nan 8.250 nan 0.000 0.440 84 c N 2.388 121.036 118.600 0.080 0.000 2.349 84 c HA 0.282 4.854 4.570 0.003 0.000 0.348 84 c C 0.357 174.520 174.090 0.122 0.000 1.223 84 c CA -0.310 56.081 56.329 0.104 0.000 1.746 84 c CB -0.976 41.593 42.510 0.099 0.000 2.360 84 c HN 0.696 nan 8.230 nan 0.000 0.533 85 R N 4.993 125.556 120.500 0.105 0.000 2.254 85 R HA 0.478 4.820 4.340 0.003 0.000 0.318 85 R C -1.128 175.128 176.300 -0.073 0.000 1.031 85 R CA -0.352 55.720 56.100 -0.048 0.000 0.905 85 R CB 0.543 30.814 30.300 -0.050 0.000 1.050 85 R HN 0.826 nan 8.270 nan 0.000 0.456 86 Y N 1.263 121.438 120.300 -0.208 0.000 2.377 86 Y HA 0.447 4.998 4.550 0.003 0.000 0.339 86 Y C -0.863 174.825 175.900 -0.355 0.000 1.011 86 Y CA -1.018 56.959 58.100 -0.205 0.000 1.093 86 Y CB 1.204 39.558 38.460 -0.177 0.000 1.201 86 Y HN 0.434 nan 8.280 nan 0.000 0.455 87 H N 5.553 124.409 119.070 -0.356 0.000 2.708 87 H HA 0.532 5.090 4.556 0.003 0.000 0.320 87 H C -0.974 174.116 175.328 -0.396 0.000 0.991 87 H CA -0.589 55.161 56.048 -0.496 0.000 1.243 87 H CB 1.658 30.816 29.762 -1.006 0.000 1.446 87 H HN 0.658 nan 8.280 nan 0.000 0.502 88 I N 2.868 123.355 120.570 -0.137 0.000 2.569 88 I HA 0.178 4.349 4.170 0.003 0.000 0.296 88 I C -0.108 175.953 176.117 -0.092 0.000 1.028 88 I CA -0.938 60.290 61.300 -0.120 0.000 1.082 88 I CB 1.634 39.618 38.000 -0.027 0.000 1.264 88 I HN 0.275 nan 8.210 nan 0.000 0.429 89 F N 3.794 123.763 119.950 0.032 0.000 2.553 89 F HA -0.034 4.494 4.527 0.002 0.000 0.356 89 F C 1.761 177.582 175.800 0.034 0.000 1.142 89 F CA -0.056 57.940 58.000 -0.008 0.000 1.322 89 F CB 0.237 39.240 39.000 0.006 0.000 1.126 89 F HN 0.574 nan 8.300 nan 0.000 0.599 90 N N 1.063 119.898 118.700 0.225 0.000 2.521 90 N HA -0.130 4.612 4.740 0.003 0.000 0.188 90 N C 0.334 175.920 175.510 0.128 0.000 1.146 90 N CA 0.897 54.032 53.050 0.142 0.000 0.893 90 N CB -0.659 37.889 38.487 0.102 0.000 0.975 90 N HN 0.645 nan 8.380 nan 0.000 0.451 91 D N -0.597 119.892 120.400 0.147 0.000 2.433 91 D HA 0.065 4.707 4.640 0.003 0.000 0.211 91 D C -0.029 176.350 176.300 0.131 0.000 1.114 91 D CA -0.413 53.650 54.000 0.106 0.000 0.837 91 D CB 0.167 41.005 40.800 0.063 0.000 0.984 91 D HN 0.089 nan 8.370 nan 0.000 0.505 92 I N 1.511 122.196 120.570 0.193 0.000 2.312 92 I HA 0.308 4.480 4.170 0.003 0.000 0.291 92 I C 0.354 176.617 176.117 0.242 0.000 1.031 92 I CA -0.166 61.266 61.300 0.220 0.000 1.293 92 I CB 0.649 38.803 38.000 0.257 0.000 1.403 92 I HN -0.175 nan 8.210 nan 0.000 0.484 93 K N 3.296 123.802 120.400 0.178 0.000 2.509 93 K HA 0.695 5.016 4.320 0.003 0.000 0.266 93 K C 0.367 177.038 176.600 0.119 0.000 0.987 93 K CA -0.080 56.276 56.287 0.116 0.000 0.868 93 K CB 2.019 34.540 32.500 0.036 0.000 1.421 93 K HN 0.714 nan 8.250 nan 0.000 0.444 94 G N 0.399 109.242 108.800 0.072 0.000 2.561 94 G HA2 -0.406 3.556 3.960 0.003 0.000 0.289 94 G HA3 -0.406 3.556 3.960 0.003 0.000 0.289 94 G C 0.916 175.885 174.900 0.116 0.000 1.169 94 G CA 1.037 46.181 45.100 0.073 0.000 0.980 94 G HN 0.554 nan 8.290 nan 0.000 0.550 95 T N -0.083 114.528 114.554 0.095 0.000 2.833 95 T HA 0.049 4.401 4.350 0.003 0.000 0.269 95 T C 1.918 176.682 174.700 0.107 0.000 1.054 95 T CA 2.110 64.266 62.100 0.092 0.000 1.135 95 T CB -0.247 68.668 68.868 0.080 0.000 0.869 95 T HN 0.683 nan 8.240 nan 0.000 0.466 96 E N 0.229 120.508 120.200 0.132 0.000 2.072 96 E HA -0.084 4.268 4.350 0.003 0.000 0.190 96 E C 1.927 178.565 176.600 0.063 0.000 0.982 96 E CA 0.915 57.394 56.400 0.130 0.000 0.803 96 E CB -0.331 29.468 29.700 0.165 0.000 0.755 96 E HN 0.602 nan 8.360 nan 0.000 0.453 97 Y N 1.543 121.849 120.300 0.010 0.000 2.114 97 Y HA -0.258 4.294 4.550 0.003 0.000 0.282 97 Y C 2.323 178.181 175.900 -0.070 0.000 1.165 97 Y CA 1.839 59.931 58.100 -0.013 0.000 1.148 97 Y CB -0.018 38.447 38.460 0.007 0.000 0.972 97 Y HN -0.121 nan 8.280 nan 0.000 0.504 98 S N -0.454 115.284 115.700 0.065 0.000 2.503 98 S HA -0.051 4.421 4.470 0.003 0.000 0.217 98 S C 1.209 175.728 174.600 -0.135 0.000 0.999 98 S CA 0.605 58.779 58.200 -0.043 0.000 0.914 98 S CB -0.097 63.168 63.200 0.108 0.000 0.782 98 S HN 0.492 nan 8.310 nan 0.000 0.520 99 D N 1.245 121.576 120.400 -0.115 0.000 2.178 99 D HA -0.021 4.621 4.640 0.003 0.000 0.202 99 D C 1.896 177.993 176.300 -0.338 0.000 0.974 99 D CA 0.622 54.516 54.000 -0.175 0.000 0.841 99 D CB -0.148 40.575 40.800 -0.129 0.000 0.953 99 D HN 0.177 nan 8.370 nan 0.000 0.478 100 V N 0.822 120.506 119.914 -0.382 0.000 2.283 100 V HA -0.175 3.947 4.120 0.003 0.000 0.243 100 V C 2.442 178.284 176.094 -0.420 0.000 1.039 100 V CA 1.556 63.610 62.300 -0.410 0.000 1.016 100 V CB -0.375 31.240 31.823 -0.346 0.000 0.650 100 V HN 0.208 nan 8.190 nan 0.000 0.449 101 E N 0.683 120.537 120.200 -0.576 0.000 2.049 101 E HA -0.306 4.045 4.350 0.003 0.000 0.198 101 E C 1.900 178.170 176.600 -0.551 0.000 1.007 101 E CA 2.282 58.212 56.400 -0.783 0.000 0.809 101 E CB -0.176 28.992 29.700 -0.888 0.000 0.749 101 E HN 0.710 nan 8.360 nan 0.000 0.450 102 N N -1.076 117.408 118.700 -0.359 0.000 2.409 102 N HA -0.044 4.698 4.740 0.003 0.000 0.179 102 N C 1.395 176.801 175.510 -0.173 0.000 1.032 102 N CA 1.317 54.231 53.050 -0.226 0.000 0.898 102 N CB 0.212 38.611 38.487 -0.147 0.000 0.971 102 N HN 0.078 nan 8.380 nan 0.000 0.441 103 T N 0.249 114.688 114.554 -0.192 0.000 2.937 103 T HA 0.116 4.467 4.350 0.003 0.000 0.260 103 T C 1.831 176.470 174.700 -0.102 0.000 1.051 103 T CA 0.451 62.472 62.100 -0.131 0.000 1.141 103 T CB -0.000 68.772 68.868 -0.160 0.000 0.879 103 T HN 0.091 nan 8.240 nan 0.000 0.459 104 L N 0.302 121.448 121.223 -0.128 0.000 2.027 104 L HA 0.037 4.378 4.340 0.003 0.000 0.206 104 L C 0.555 177.402 176.870 -0.038 0.000 1.074 104 L CA 0.648 55.452 54.840 -0.061 0.000 0.745 104 L CB -0.047 41.982 42.059 -0.050 0.000 0.898 104 L HN 0.258 nan 8.230 nan 0.000 0.433 105 c N 0.133 118.679 118.600 -0.089 0.000 2.647 105 c HA 0.374 4.945 4.570 0.003 0.000 0.273 105 c C -2.260 171.784 174.090 -0.077 0.000 1.088 105 c CA -1.705 54.598 56.329 -0.044 0.000 1.529 105 c CB 0.175 42.704 42.510 0.031 0.000 1.810 105 c HN 0.051 nan 8.230 nan 0.000 0.422 106 P HA 0.038 nan 4.420 nan 0.000 0.264 106 P C 0.948 178.229 177.300 -0.031 0.000 1.183 106 P CA 0.690 63.764 63.100 -0.043 0.000 0.763 106 P CB 0.705 32.391 31.700 -0.022 0.000 0.807 107 S N 1.802 117.480 115.700 -0.038 0.000 2.420 107 S HA -0.162 4.309 4.470 0.003 0.000 0.237 107 S C 1.740 176.336 174.600 -0.006 0.000 1.023 107 S CA 1.859 60.045 58.200 -0.023 0.000 0.991 107 S CB -0.647 62.540 63.200 -0.022 0.000 0.792 107 S HN 0.684 nan 8.310 nan 0.000 0.488 108 S N 0.317 116.014 115.700 -0.006 0.000 2.603 108 S HA 0.169 4.641 4.470 0.003 0.000 0.220 108 S C 0.257 174.859 174.600 0.004 0.000 0.967 108 S CA -0.240 57.959 58.200 -0.000 0.000 0.920 108 S CB -0.032 63.167 63.200 -0.002 0.000 0.773 108 S HN 0.277 nan 8.310 nan 0.000 0.529 109 N N 1.770 120.474 118.700 0.007 0.000 2.328 109 N HA 0.621 5.362 4.740 0.003 0.000 0.299 109 N C -3.178 172.346 175.510 0.022 0.000 1.179 109 N CA -1.811 51.246 53.050 0.013 0.000 0.793 109 N CB 1.234 39.728 38.487 0.013 0.000 1.366 109 N HN 0.015 nan 8.380 nan 0.000 0.493 110 P HA 0.253 nan 4.420 nan 0.000 0.269 110 P C -0.670 176.663 177.300 0.055 0.000 1.209 110 P CA 0.000 63.119 63.100 0.032 0.000 0.776 110 P CB 0.549 32.260 31.700 0.017 0.000 0.876 111 R N 0.169 120.716 120.500 0.079 0.000 2.734 111 R HA 0.877 5.219 4.340 0.003 0.000 0.271 111 R C -2.020 174.342 176.300 0.104 0.000 1.021 111 R CA -1.175 55.005 56.100 0.133 0.000 0.893 111 R CB 1.386 31.823 30.300 0.228 0.000 1.244 111 R HN 0.284 nan 8.270 nan 0.000 0.464 112 V N 0.279 120.204 119.914 0.019 0.000 2.969 112 V HA 0.713 4.835 4.120 0.003 0.000 0.304 112 V C -1.144 174.586 176.094 -0.607 0.000 1.192 112 V CA -0.381 61.825 62.300 -0.156 0.000 0.962 112 V CB 2.104 33.889 31.823 -0.063 0.000 1.045 112 V HN 1.119 nan 8.190 nan 0.000 0.428 113 A N 5.107 127.491 122.820 -0.727 0.000 2.363 113 A HA 0.718 5.039 4.320 0.003 0.000 0.270 113 A C -0.148 177.059 177.584 -0.628 0.000 1.121 113 A CA -0.286 51.133 52.037 -1.030 0.000 0.800 113 A CB 0.538 19.217 19.000 -0.534 0.000 1.052 113 A HN 0.798 nan 8.150 nan 0.000 0.493 114 K N 3.932 123.915 120.400 -0.695 0.000 2.626 114 K HA 0.330 4.652 4.320 0.003 0.000 0.223 114 K C -2.802 173.581 176.600 -0.362 0.000 0.992 114 K CA -1.951 54.029 56.287 -0.512 0.000 1.024 114 K CB 1.288 33.397 32.500 -0.652 0.000 1.225 114 K HN 0.505 nan 8.250 nan 0.000 0.498 115 P HA -0.012 nan 4.420 nan 0.000 0.268 115 P C -0.290 176.958 177.300 -0.087 0.000 1.208 115 P CA 0.153 63.191 63.100 -0.104 0.000 0.777 115 P CB 0.772 32.446 31.700 -0.044 0.000 0.875 116 I N 2.897 123.385 120.570 -0.135 0.000 2.301 116 I HA 0.120 4.292 4.170 0.003 0.000 0.292 116 I C 1.073 177.038 176.117 -0.253 0.000 1.046 116 I CA -0.192 60.941 61.300 -0.279 0.000 1.282 116 I CB 0.019 37.727 38.000 -0.488 0.000 1.409 116 I HN 0.150 nan 8.210 nan 0.000 0.484 117 N N 7.934 126.541 118.700 -0.155 0.000 2.843 117 N HA 0.153 4.894 4.740 0.003 0.000 0.284 117 N C -1.018 174.623 175.510 0.220 0.000 1.274 117 N CA 0.107 53.188 53.050 0.052 0.000 1.045 117 N CB -0.117 38.441 38.487 0.119 0.000 1.370 117 N HN 0.579 nan 8.380 nan 0.000 0.525 118 Y N -2.512 117.899 120.300 0.185 0.000 2.814 118 Y HA 0.274 4.826 4.550 0.003 0.000 0.348 118 Y C -0.691 175.347 175.900 0.230 0.000 1.245 118 Y CA -1.661 56.540 58.100 0.168 0.000 1.086 118 Y CB 0.415 38.963 38.460 0.146 0.000 1.373 118 Y HN -0.033 nan 8.280 nan 0.000 0.451 119 N N -0.454 118.405 118.700 0.265 0.000 2.491 119 N HA 0.508 5.249 4.740 0.003 0.000 0.279 119 N C 0.326 175.686 175.510 -0.250 0.000 1.236 119 N CA -0.528 52.515 53.050 -0.011 0.000 0.982 119 N CB 1.863 40.311 38.487 -0.066 0.000 1.194 119 N HN 1.057 nan 8.380 nan 0.000 0.582 120 G N -0.056 108.218 108.800 -0.877 0.000 3.371 120 G HA2 0.205 4.167 3.960 0.003 0.000 0.248 120 G HA3 0.205 4.167 3.960 0.003 0.000 0.248 120 G C 0.432 175.005 174.900 -0.546 0.000 1.161 120 G CA -0.393 44.086 45.100 -1.034 0.000 0.796 120 G HN 0.352 nan 8.290 nan 0.000 0.539 121 L N 0.040 121.061 121.223 -0.338 0.000 2.397 121 L HA 0.215 4.557 4.340 0.003 0.000 0.271 121 L C 1.420 178.212 176.870 -0.130 0.000 1.148 121 L CA -1.121 53.560 54.840 -0.265 0.000 0.825 121 L CB 0.648 42.620 42.059 -0.146 0.000 1.117 121 L HN 0.082 nan 8.230 nan 0.000 0.456 122 Y N 2.444 122.693 120.300 -0.084 0.000 2.102 122 Y HA -0.185 4.366 4.550 0.002 0.000 0.280 122 Y C -0.313 175.566 175.900 -0.036 0.000 1.178 122 Y CA 1.609 59.680 58.100 -0.047 0.000 1.146 122 Y CB -1.836 36.606 38.460 -0.030 0.000 0.968 122 Y HN 0.574 nan 8.280 nan 0.000 0.504 123 P HA -0.157 nan 4.420 nan 0.000 0.216 123 P C 1.625 178.943 177.300 0.029 0.000 1.153 123 P CA 2.657 65.792 63.100 0.058 0.000 0.858 123 P CB -0.143 31.582 31.700 0.042 0.000 0.789 124 T N -0.219 114.347 114.554 0.020 0.000 2.674 124 T HA -0.093 4.258 4.350 0.003 0.000 0.265 124 T C 1.772 176.449 174.700 -0.037 0.000 1.039 124 T CA 1.153 63.253 62.100 0.000 0.000 1.150 124 T CB -1.032 67.858 68.868 0.037 0.000 0.864 124 T HN 0.062 nan 8.240 nan 0.000 0.427 125 L N 0.730 121.962 121.223 0.015 0.000 2.083 125 L HA -0.115 4.227 4.340 0.003 0.000 0.209 125 L C 2.712 179.579 176.870 -0.005 0.000 1.083 125 L CA 1.439 56.288 54.840 0.015 0.000 0.752 125 L CB -0.689 41.438 42.059 0.114 0.000 0.899 125 L HN 0.341 nan 8.230 nan 0.000 0.433 126 E N 0.181 120.393 120.200 0.020 0.000 2.051 126 E HA -0.243 4.109 4.350 0.003 0.000 0.192 126 E C 2.193 178.777 176.600 -0.026 0.000 0.991 126 E CA 1.023 57.423 56.400 -0.001 0.000 0.799 126 E CB -0.050 29.651 29.700 0.002 0.000 0.748 126 E HN 0.321 nan 8.360 nan 0.000 0.449 127 K N 0.976 121.355 120.400 -0.035 0.000 2.057 127 K HA -0.169 4.153 4.320 0.003 0.000 0.207 127 K C 1.922 178.477 176.600 -0.075 0.000 1.049 127 K CA 1.055 57.314 56.287 -0.046 0.000 0.931 127 K CB 0.177 32.652 32.500 -0.042 0.000 0.714 127 K HN -0.105 nan 8.250 nan 0.000 0.440 128 K N -0.084 120.233 120.400 -0.138 0.000 2.211 128 K HA -0.066 4.255 4.320 0.003 0.000 0.203 128 K C 1.826 178.369 176.600 -0.095 0.000 1.050 128 K CA 1.058 57.233 56.287 -0.186 0.000 0.945 128 K CB -0.047 32.188 32.500 -0.443 0.000 0.732 128 K HN 0.201 nan 8.250 nan 0.000 0.451 129 A N 0.255 123.038 122.820 -0.061 0.000 2.169 129 A HA 0.205 4.527 4.320 0.003 0.000 0.212 129 A C 1.301 178.874 177.584 -0.019 0.000 1.153 129 A CA 1.020 53.044 52.037 -0.021 0.000 0.756 129 A CB -0.219 18.776 19.000 -0.009 0.000 0.813 129 A HN 0.355 nan 8.150 nan 0.000 0.471 130 G N -0.965 107.819 108.800 -0.027 0.000 2.149 130 G HA2 -0.064 3.898 3.960 0.003 0.000 0.235 130 G HA3 -0.064 3.898 3.960 0.003 0.000 0.235 130 G C 0.172 175.062 174.900 -0.018 0.000 1.018 130 G CA 0.526 45.614 45.100 -0.020 0.000 0.728 130 G HN 1.735 nan 8.290 nan 0.000 0.508 131 V N -3.951 115.951 119.914 -0.021 0.000 2.960 131 V HA 0.885 5.006 4.120 0.003 0.000 0.315 131 V C 1.094 177.176 176.094 -0.021 0.000 1.087 131 V CA 0.263 62.550 62.300 -0.021 0.000 0.982 131 V CB 1.543 33.350 31.823 -0.026 0.000 1.039 131 V HN 0.139 nan 8.190 nan 0.000 0.437 132 T N 1.178 115.720 114.554 -0.020 0.000 2.942 132 T HA 0.114 4.465 4.350 0.003 0.000 0.265 132 T C 0.750 175.436 174.700 -0.024 0.000 1.062 132 T CA 1.616 63.705 62.100 -0.019 0.000 1.139 132 T CB -0.011 68.848 68.868 -0.016 0.000 0.883 132 T HN 0.897 nan 8.240 nan 0.000 0.468 133 S N -0.268 115.412 115.700 -0.033 0.000 2.556 133 S HA 0.349 4.820 4.470 0.003 0.000 0.271 133 S C 0.710 175.272 174.600 -0.062 0.000 1.135 133 S CA -0.998 57.173 58.200 -0.049 0.000 0.858 133 S CB 1.331 64.501 63.200 -0.049 0.000 1.114 133 S HN 0.345 nan 8.310 nan 0.000 0.468 134 R N 2.476 122.920 120.500 -0.094 0.000 2.280 134 R HA -0.022 4.320 4.340 0.003 0.000 0.207 134 R C 1.123 177.359 176.300 -0.107 0.000 1.043 134 R CA 1.416 57.452 56.100 -0.107 0.000 1.006 134 R CB -0.815 29.382 30.300 -0.171 0.000 0.885 134 R HN 0.634 nan 8.270 nan 0.000 0.467 135 N N 1.946 120.590 118.700 -0.094 0.000 2.520 135 N HA -0.181 4.561 4.740 0.003 0.000 0.185 135 N C 0.538 176.009 175.510 -0.066 0.000 1.068 135 N CA 1.111 54.115 53.050 -0.076 0.000 0.911 135 N CB -0.078 38.376 38.487 -0.054 0.000 0.961 135 N HN 0.519 nan 8.380 nan 0.000 0.446 136 E N -0.362 119.802 120.200 -0.060 0.000 2.502 136 E HA 0.118 4.470 4.350 0.003 0.000 0.194 136 E C -0.446 176.118 176.600 -0.059 0.000 1.062 136 E CA 0.010 56.380 56.400 -0.050 0.000 0.867 136 E CB 0.579 30.256 29.700 -0.038 0.000 0.888 136 E HN 0.107 nan 8.360 nan 0.000 0.510 137 V N 2.451 122.318 119.914 -0.078 0.000 2.347 137 V HA 0.105 4.226 4.120 0.003 0.000 0.280 137 V C 0.069 176.084 176.094 -0.132 0.000 1.021 137 V CA -0.673 61.577 62.300 -0.084 0.000 0.847 137 V CB 1.429 33.209 31.823 -0.071 0.000 0.990 137 V HN 0.101 nan 8.190 nan 0.000 0.444 138 Q N 3.250 122.966 119.800 -0.139 0.000 2.354 138 Q HA 0.444 4.786 4.340 0.003 0.000 0.244 138 Q C -1.069 174.758 176.000 -0.289 0.000 0.969 138 Q CA -0.643 55.027 55.803 -0.222 0.000 0.885 138 Q CB 1.518 30.158 28.738 -0.164 0.000 1.241 138 Q HN 0.365 nan 8.270 nan 0.000 0.461 139 L N 0.157 121.062 121.223 -0.531 0.000 2.313 139 L HA 0.823 5.165 4.340 0.003 0.000 0.268 139 L C 0.257 176.832 176.870 -0.490 0.000 1.010 139 L CA 0.086 54.594 54.840 -0.552 0.000 0.814 139 L CB 1.836 43.409 42.059 -0.810 0.000 1.304 139 L HN 0.841 nan 8.230 nan 0.000 0.441 140 G N 0.608 109.272 108.800 -0.227 0.000 2.350 140 G HA2 0.198 4.160 3.960 0.003 0.000 0.305 140 G HA3 0.198 4.160 3.960 0.003 0.000 0.305 140 G C 0.095 174.930 174.900 -0.108 0.000 1.479 140 G CA -0.739 44.313 45.100 -0.080 0.000 0.949 140 G HN 0.301 nan 8.290 nan 0.000 0.651 141 I N 0.268 120.721 120.570 -0.195 0.000 2.315 141 I HA -0.129 4.043 4.170 0.003 0.000 0.248 141 I C 2.732 178.777 176.117 -0.121 0.000 1.117 141 I CA 1.752 62.924 61.300 -0.214 0.000 1.404 141 I CB -0.611 37.084 38.000 -0.507 0.000 1.071 141 I HN 0.739 nan 8.210 nan 0.000 0.419 142 Q N 0.853 120.584 119.800 -0.115 0.000 2.083 142 Q HA -0.143 4.199 4.340 0.003 0.000 0.198 142 Q C 2.415 178.385 176.000 -0.049 0.000 0.969 142 Q CA 1.266 57.026 55.803 -0.072 0.000 0.838 142 Q CB 0.154 28.856 28.738 -0.060 0.000 0.900 142 Q HN 0.456 nan 8.270 nan 0.000 0.436 143 I N 0.772 121.311 120.570 -0.051 0.000 2.226 143 I HA -0.294 3.878 4.170 0.003 0.000 0.245 143 I C 2.397 178.511 176.117 -0.005 0.000 1.100 143 I CA 0.571 61.850 61.300 -0.036 0.000 1.374 143 I CB -0.296 37.667 38.000 -0.061 0.000 1.057 143 I HN 0.274 nan 8.210 nan 0.000 0.413 144 L N 0.410 121.636 121.223 0.005 0.000 2.012 144 L HA -0.240 4.101 4.340 0.003 0.000 0.210 144 L C 2.672 179.580 176.870 0.064 0.000 1.073 144 L CA 2.137 57.019 54.840 0.069 0.000 0.748 144 L CB -0.777 41.334 42.059 0.085 0.000 0.891 144 L HN 0.177 nan 8.230 nan 0.000 0.431 145 S N -1.502 114.204 115.700 0.011 0.000 2.356 145 S HA -0.191 4.281 4.470 0.003 0.000 0.223 145 S C 2.097 176.677 174.600 -0.033 0.000 1.032 145 S CA 1.698 59.885 58.200 -0.021 0.000 1.005 145 S CB -0.426 62.747 63.200 -0.044 0.000 0.867 145 S HN 0.643 nan 8.310 nan 0.000 0.449 146 S N 1.133 116.816 115.700 -0.028 0.000 2.402 146 S HA -0.060 4.411 4.470 0.003 0.000 0.229 146 S C 1.470 176.042 174.600 -0.046 0.000 1.021 146 S CA 1.199 59.378 58.200 -0.035 0.000 0.974 146 S CB -0.497 62.688 63.200 -0.026 0.000 0.800 146 S HN 0.575 nan 8.310 nan 0.000 0.484 147 D N 1.467 121.853 120.400 -0.024 0.000 2.149 147 D HA 0.041 4.682 4.640 0.003 0.000 0.201 147 D C 1.789 177.957 176.300 -0.220 0.000 0.972 147 D CA 0.607 54.581 54.000 -0.043 0.000 0.835 147 D CB -0.317 40.559 40.800 0.126 0.000 0.966 147 D HN 0.334 nan 8.370 nan 0.000 0.476 148 I N 0.872 121.315 120.570 -0.211 0.000 2.208 148 I HA -0.214 3.958 4.170 0.003 0.000 0.245 148 I C 2.448 178.413 176.117 -0.253 0.000 1.097 148 I CA 1.493 62.593 61.300 -0.334 0.000 1.363 148 I CB -0.419 37.481 38.000 -0.166 0.000 1.051 148 I HN 0.039 nan 8.210 nan 0.000 0.413 149 G N 0.435 109.145 108.800 -0.150 0.000 2.443 149 G HA2 -0.204 3.757 3.960 0.003 0.000 0.219 149 G HA3 -0.204 3.757 3.960 0.003 0.000 0.219 149 G C 1.681 176.520 174.900 -0.102 0.000 1.131 149 G CA 0.370 45.407 45.100 -0.104 0.000 0.775 149 G HN 0.332 nan 8.290 nan 0.000 0.547 150 K N -0.598 119.725 120.400 -0.128 0.000 2.439 150 K HA 0.249 4.571 4.320 0.003 0.000 0.197 150 K C 1.716 178.219 176.600 -0.161 0.000 1.041 150 K CA 0.386 56.612 56.287 -0.102 0.000 0.970 150 K CB 0.085 32.535 32.500 -0.083 0.000 0.773 150 K HN 0.382 nan 8.250 nan 0.000 0.479 151 I N -1.720 118.664 120.570 -0.310 0.000 3.873 151 I HA -0.029 4.142 4.170 0.003 0.000 0.284 151 I C 0.621 176.567 176.117 -0.286 0.000 1.186 151 I CA -0.172 60.822 61.300 -0.509 0.000 1.362 151 I CB 0.536 38.015 38.000 -0.868 0.000 1.432 151 I HN -0.177 nan 8.210 nan 0.000 0.454 152 S N 1.117 116.675 115.700 -0.238 0.000 2.509 152 S HA 0.259 4.730 4.470 0.003 0.000 0.287 152 S C 1.087 175.699 174.600 0.021 0.000 1.248 152 S CA 0.978 59.122 58.200 -0.095 0.000 1.089 152 S CB -0.039 63.094 63.200 -0.111 0.000 0.900 152 S HN 0.709 nan 8.310 nan 0.000 0.496 153 G N 3.857 112.740 108.800 0.139 0.000 2.179 153 G HA2 -0.187 3.775 3.960 0.003 0.000 0.260 153 G HA3 -0.187 3.775 3.960 0.003 0.000 0.260 153 G C -0.047 175.053 174.900 0.335 0.000 0.977 153 G CA 0.015 45.269 45.100 0.256 0.000 0.641 153 G HN 0.674 nan 8.290 nan 0.000 0.533 154 Q N 0.274 120.211 119.800 0.228 0.000 2.256 154 Q HA 0.524 4.866 4.340 0.003 0.000 0.254 154 Q C 1.497 177.603 176.000 0.177 0.000 0.916 154 Q CA 0.304 56.237 55.803 0.218 0.000 0.932 154 Q CB 1.267 30.122 28.738 0.195 0.000 1.207 154 Q HN 0.323 nan 8.270 nan 0.000 0.426 155 G N 1.907 110.821 108.800 0.189 0.000 2.408 155 G HA2 -0.143 3.819 3.960 0.003 0.000 0.217 155 G HA3 -0.143 3.819 3.960 0.003 0.000 0.217 155 G C 0.492 175.347 174.900 -0.076 0.000 1.150 155 G CA 0.717 45.853 45.100 0.060 0.000 0.776 155 G HN 0.574 nan 8.290 nan 0.000 0.542 156 S N -0.589 115.109 115.700 -0.004 0.000 2.538 156 S HA 0.757 5.228 4.470 0.003 0.000 0.288 156 S C -0.893 173.728 174.600 0.035 0.000 1.108 156 S CA -1.024 57.111 58.200 -0.108 0.000 0.971 156 S CB 1.963 65.116 63.200 -0.078 0.000 1.041 156 S HN 0.729 nan 8.310 nan 0.000 0.483 157 F N -1.236 118.712 119.950 -0.004 0.000 2.654 157 F HA 0.762 5.291 4.527 0.003 0.000 0.308 157 F C -0.285 175.533 175.800 0.030 0.000 1.108 157 F CA -0.942 57.064 58.000 0.010 0.000 0.957 157 F CB 1.078 40.081 39.000 0.006 0.000 1.309 157 F HN 0.593 nan 8.300 nan 0.000 0.446 158 T N 0.237 114.924 114.554 0.222 0.000 2.882 158 T HA 0.213 4.564 4.350 0.003 0.000 0.287 158 T C 0.855 175.714 174.700 0.265 0.000 1.014 158 T CA -0.060 62.127 62.100 0.146 0.000 1.049 158 T CB 0.824 69.755 68.868 0.105 0.000 1.001 158 T HN 0.833 nan 8.240 nan 0.000 0.525 159 E N 1.358 121.672 120.200 0.189 0.000 2.204 159 E HA -0.110 4.242 4.350 0.003 0.000 0.194 159 E C 1.998 178.700 176.600 0.169 0.000 0.989 159 E CA 0.772 57.323 56.400 0.252 0.000 0.824 159 E CB 0.065 29.879 29.700 0.190 0.000 0.756 159 E HN 0.585 nan 8.360 nan 0.000 0.477 160 K N 1.312 121.775 120.400 0.106 0.000 2.057 160 K HA -0.175 4.147 4.320 0.003 0.000 0.207 160 K C 2.215 178.874 176.600 0.099 0.000 1.049 160 K CA 1.513 57.842 56.287 0.070 0.000 0.931 160 K CB -0.124 32.403 32.500 0.046 0.000 0.714 160 K HN 0.182 nan 8.250 nan 0.000 0.440 161 I N -1.670 118.981 120.570 0.133 0.000 2.617 161 I HA -0.033 4.138 4.170 0.003 0.000 0.256 161 I C 2.175 178.375 176.117 0.139 0.000 1.167 161 I CA 1.053 62.421 61.300 0.113 0.000 1.469 161 I CB -0.310 37.745 38.000 0.091 0.000 1.098 161 I HN 0.157 nan 8.210 nan 0.000 0.436 162 E N 1.951 122.282 120.200 0.218 0.000 2.077 162 E HA -0.221 4.131 4.350 0.003 0.000 0.193 162 E C 2.306 179.072 176.600 0.276 0.000 0.989 162 E CA 1.373 57.915 56.400 0.236 0.000 0.800 162 E CB -0.129 29.825 29.700 0.423 0.000 0.746 162 E HN 0.625 nan 8.360 nan 0.000 0.452 163 A N 1.129 124.103 122.820 0.257 0.000 1.969 163 A HA -0.169 4.152 4.320 0.003 0.000 0.218 163 A C 2.010 179.660 177.584 0.110 0.000 1.169 163 A CA 1.444 53.594 52.037 0.189 0.000 0.635 163 A CB -0.278 18.741 19.000 0.031 0.000 0.810 163 A HN 0.140 nan 8.150 nan 0.000 0.445 164 K N -1.444 119.008 120.400 0.088 0.000 2.057 164 K HA -0.090 4.232 4.320 0.003 0.000 0.206 164 K C 1.767 178.397 176.600 0.051 0.000 1.050 164 K CA 1.457 57.774 56.287 0.051 0.000 0.935 164 K CB -0.335 32.190 32.500 0.043 0.000 0.715 164 K HN 0.531 nan 8.250 nan 0.000 0.439 165 F N 1.985 121.907 119.950 -0.046 0.000 2.134 165 F HA -0.164 4.364 4.527 0.003 0.000 0.299 165 F C 1.638 177.395 175.800 -0.071 0.000 1.097 165 F CA 1.357 59.298 58.000 -0.098 0.000 1.264 165 F CB -0.296 38.583 39.000 -0.202 0.000 1.001 165 F HN -0.120 nan 8.300 nan 0.000 0.479 166 L N -0.239 120.820 121.223 -0.274 0.000 2.093 166 L HA -0.192 4.150 4.340 0.003 0.000 0.208 166 L C 2.559 179.338 176.870 -0.151 0.000 1.085 166 L CA 0.954 55.614 54.840 -0.300 0.000 0.755 166 L CB -0.784 41.306 42.059 0.051 0.000 0.904 166 L HN 0.215 nan 8.230 nan 0.000 0.435 167 L N -0.857 120.347 121.223 -0.031 0.000 2.079 167 L HA -0.219 4.123 4.340 0.003 0.000 0.210 167 L C 2.481 179.327 176.870 -0.040 0.000 1.081 167 L CA 0.969 55.826 54.840 0.029 0.000 0.752 167 L CB -0.469 41.612 42.059 0.036 0.000 0.896 167 L HN 0.087 nan 8.230 nan 0.000 0.433 168 V N -0.341 119.503 119.914 -0.116 0.000 2.323 168 V HA -0.216 3.906 4.120 0.003 0.000 0.244 168 V C 2.672 178.681 176.094 -0.141 0.000 1.041 168 V CA 1.714 63.943 62.300 -0.119 0.000 1.025 168 V CB -0.745 31.019 31.823 -0.098 0.000 0.656 168 V HN 0.460 nan 8.190 nan 0.000 0.451 169 A N -0.190 122.438 122.820 -0.320 0.000 1.930 169 A HA -0.132 4.190 4.320 0.003 0.000 0.217 169 A C 2.170 179.681 177.584 -0.122 0.000 1.175 169 A CA 1.708 53.569 52.037 -0.294 0.000 0.627 169 A CB -0.517 18.071 19.000 -0.687 0.000 0.815 169 A HN 0.502 nan 8.150 nan 0.000 0.443 170 I N -0.666 119.848 120.570 -0.095 0.000 2.315 170 I HA -0.279 3.893 4.170 0.003 0.000 0.248 170 I C 2.727 178.881 176.117 0.061 0.000 1.117 170 I CA 1.354 62.654 61.300 -0.000 0.000 1.404 170 I CB -0.296 37.708 38.000 0.007 0.000 1.071 170 I HN 0.429 nan 8.210 nan 0.000 0.419 171 Q N -0.103 119.744 119.800 0.078 0.000 2.187 171 Q HA -0.053 4.289 4.340 0.003 0.000 0.199 171 Q C 2.153 178.212 176.000 0.098 0.000 0.957 171 Q CA 1.132 56.995 55.803 0.100 0.000 0.857 171 Q CB 0.039 28.816 28.738 0.065 0.000 0.929 171 Q HN 0.518 nan 8.270 nan 0.000 0.453 172 M N -0.634 119.019 119.600 0.089 0.000 2.558 172 M HA -0.029 4.453 4.480 0.003 0.000 0.255 172 M C 1.279 177.702 176.300 0.206 0.000 1.113 172 M CA 0.530 55.930 55.300 0.166 0.000 1.097 172 M CB 0.639 33.320 32.600 0.135 0.000 1.426 172 M HN 0.031 nan 8.290 nan 0.000 0.488 173 V N -2.060 117.925 119.914 0.118 0.000 3.097 173 V HA 0.032 4.153 4.120 0.003 0.000 0.223 173 V C 1.924 178.001 176.094 -0.029 0.000 1.199 173 V CA 0.855 63.198 62.300 0.071 0.000 1.260 173 V CB 0.293 32.205 31.823 0.149 0.000 1.155 173 V HN 0.200 nan 8.190 nan 0.000 0.509 174 S N 0.182 115.879 115.700 -0.005 0.000 2.345 174 S HA -0.135 4.337 4.470 0.003 0.000 0.220 174 S C 1.837 176.393 174.600 -0.073 0.000 1.031 174 S CA 1.318 59.486 58.200 -0.053 0.000 0.996 174 S CB -0.232 62.955 63.200 -0.021 0.000 0.882 174 S HN 0.524 nan 8.310 nan 0.000 0.445 175 E N 1.705 121.914 120.200 0.016 0.000 2.106 175 E HA 0.004 4.356 4.350 0.003 0.000 0.192 175 E C 2.303 178.981 176.600 0.129 0.000 0.984 175 E CA 0.950 57.402 56.400 0.086 0.000 0.806 175 E CB -0.456 29.343 29.700 0.166 0.000 0.750 175 E HN 0.483 nan 8.360 nan 0.000 0.458 176 A N 1.558 124.433 122.820 0.092 0.000 1.933 176 A HA -0.067 4.255 4.320 0.003 0.000 0.218 176 A C 2.409 179.984 177.584 -0.015 0.000 1.175 176 A CA 1.879 53.972 52.037 0.093 0.000 0.628 176 A CB -0.445 18.630 19.000 0.126 0.000 0.814 176 A HN 0.262 nan 8.150 nan 0.000 0.444 177 A N -0.329 122.421 122.820 -0.117 0.000 1.930 177 A HA -0.093 4.229 4.320 0.003 0.000 0.217 177 A C 2.223 179.706 177.584 -0.169 0.000 1.175 177 A CA 1.383 53.313 52.037 -0.178 0.000 0.627 177 A CB -0.374 18.493 19.000 -0.223 0.000 0.815 177 A HN 0.535 nan 8.150 nan 0.000 0.443 178 R N -2.070 118.282 120.500 -0.247 0.000 2.092 178 R HA 0.040 4.382 4.340 0.003 0.000 0.231 178 R C -0.639 175.359 176.300 -0.504 0.000 1.119 178 R CA 0.707 56.520 56.100 -0.479 0.000 0.970 178 R CB -0.073 29.651 30.300 -0.959 0.000 0.864 178 R HN 0.460 nan 8.270 nan 0.000 0.440 179 F N 0.207 120.144 119.950 -0.022 0.000 2.445 179 F HA 0.308 4.837 4.527 0.003 0.000 0.348 179 F C 0.779 176.632 175.800 0.089 0.000 1.125 179 F CA -0.907 57.139 58.000 0.076 0.000 0.983 179 F CB 1.759 40.830 39.000 0.118 0.000 1.198 179 F HN -0.330 nan 8.300 nan 0.000 0.436 180 K N 1.683 122.229 120.400 0.244 0.000 2.211 180 K HA -0.240 4.082 4.320 0.003 0.000 0.204 180 K C 1.539 178.264 176.600 0.208 0.000 1.047 180 K CA 1.451 57.843 56.287 0.175 0.000 0.935 180 K CB -0.103 32.480 32.500 0.139 0.000 0.728 180 K HN 0.679 nan 8.250 nan 0.000 0.452 181 Y N 1.322 121.731 120.300 0.182 0.000 2.242 181 Y HA -0.150 4.401 4.550 0.002 0.000 0.291 181 Y C 1.752 177.715 175.900 0.106 0.000 1.137 181 Y CA 1.288 59.461 58.100 0.121 0.000 1.181 181 Y CB 0.020 38.545 38.460 0.109 0.000 0.989 181 Y HN -0.070 nan 8.280 nan 0.000 0.527 182 I N -0.017 120.669 120.570 0.194 0.000 2.406 182 I HA -0.212 3.960 4.170 0.003 0.000 0.249 182 I C 2.477 178.656 176.117 0.103 0.000 1.122 182 I CA 1.447 62.817 61.300 0.116 0.000 1.431 182 I CB -0.452 37.669 38.000 0.201 0.000 1.087 182 I HN 0.285 nan 8.210 nan 0.000 0.424 183 E N 1.519 121.808 120.200 0.148 0.000 2.058 183 E HA -0.273 4.079 4.350 0.003 0.000 0.194 183 E C 1.767 178.451 176.600 0.141 0.000 0.997 183 E CA 1.577 58.100 56.400 0.206 0.000 0.801 183 E CB 0.020 29.789 29.700 0.114 0.000 0.746 183 E HN 0.447 nan 8.360 nan 0.000 0.450 184 N N 0.320 119.024 118.700 0.008 0.000 2.309 184 N HA -0.122 4.620 4.740 0.003 0.000 0.182 184 N C 1.767 177.169 175.510 -0.181 0.000 1.018 184 N CA 0.712 53.719 53.050 -0.072 0.000 0.876 184 N CB -0.163 38.261 38.487 -0.105 0.000 0.972 184 N HN 0.264 nan 8.380 nan 0.000 0.434 185 Q N 0.456 120.089 119.800 -0.280 0.000 2.167 185 Q HA -0.005 4.337 4.340 0.003 0.000 0.202 185 Q C 2.127 177.882 176.000 -0.410 0.000 0.970 185 Q CA 0.630 56.210 55.803 -0.372 0.000 0.855 185 Q CB -0.296 28.261 28.738 -0.302 0.000 0.911 185 Q HN 0.217 nan 8.270 nan 0.000 0.438 186 V N 1.133 120.966 119.914 -0.135 0.000 2.453 186 V HA -0.210 3.912 4.120 0.003 0.000 0.247 186 V C 2.156 178.238 176.094 -0.020 0.000 1.048 186 V CA 1.563 63.815 62.300 -0.080 0.000 1.049 186 V CB -0.309 31.461 31.823 -0.089 0.000 0.672 186 V HN 0.313 nan 8.190 nan 0.000 0.457 187 K N -0.382 120.051 120.400 0.053 0.000 2.103 187 K HA -0.100 4.221 4.320 0.003 0.000 0.204 187 K C 2.196 178.810 176.600 0.023 0.000 1.052 187 K CA 1.616 57.971 56.287 0.114 0.000 0.945 187 K CB -0.368 32.174 32.500 0.070 0.000 0.722 187 K HN 0.399 nan 8.250 nan 0.000 0.443 188 T N 1.515 116.014 114.554 -0.092 0.000 2.833 188 T HA -0.053 4.298 4.350 0.003 0.000 0.269 188 T C 1.048 175.658 174.700 -0.150 0.000 1.054 188 T CA 1.022 63.042 62.100 -0.133 0.000 1.135 188 T CB -0.045 68.702 68.868 -0.201 0.000 0.869 188 T HN 0.208 nan 8.240 nan 0.000 0.466 189 N N 0.353 118.899 118.700 -0.257 0.000 2.458 189 N HA 0.195 4.936 4.740 0.003 0.000 0.274 189 N C 0.351 175.826 175.510 -0.059 0.000 1.242 189 N CA -0.152 52.751 53.050 -0.246 0.000 0.904 189 N CB 0.205 38.304 38.487 -0.647 0.000 1.206 189 N HN 0.243 nan 8.380 nan 0.000 0.510 190 F N 1.783 121.665 119.950 -0.113 0.000 2.250 190 F HA -0.078 4.452 4.527 0.004 0.000 0.301 190 F C 1.067 176.861 175.800 -0.010 0.000 1.077 190 F CA 1.376 59.342 58.000 -0.058 0.000 1.348 190 F CB 0.216 39.188 39.000 -0.046 0.000 1.040 190 F HN 0.047 nan 8.300 nan 0.000 0.509 191 N N -0.393 118.369 118.700 0.103 0.000 2.251 191 N HA 0.131 4.872 4.740 0.003 0.000 0.217 191 N C -0.710 174.810 175.510 0.018 0.000 1.124 191 N CA -0.224 52.859 53.050 0.055 0.000 0.843 191 N CB 0.286 38.830 38.487 0.095 0.000 1.024 191 N HN 0.262 nan 8.380 nan 0.000 0.501 192 R N -1.466 119.045 120.500 0.018 0.000 2.764 192 R HA 0.455 4.796 4.340 0.003 0.000 0.270 192 R C -1.740 174.627 176.300 0.111 0.000 1.014 192 R CA -0.881 55.247 56.100 0.046 0.000 0.904 192 R CB 0.887 31.217 30.300 0.051 0.000 1.236 192 R HN -0.227 nan 8.270 nan 0.000 0.466 193 D N 1.188 121.641 120.400 0.089 0.000 2.313 193 D HA 0.440 5.082 4.640 0.003 0.000 0.247 193 D C -0.399 176.013 176.300 0.187 0.000 1.094 193 D CA 0.320 54.363 54.000 0.071 0.000 0.925 193 D CB 0.813 41.609 40.800 -0.006 0.000 1.188 193 D HN 0.425 nan 8.370 nan 0.000 0.430 194 F N -2.330 117.592 119.950 -0.047 0.000 2.693 194 F HA 0.510 5.039 4.527 0.003 0.000 0.309 194 F C -1.003 174.775 175.800 -0.036 0.000 1.129 194 F CA -1.087 56.890 58.000 -0.039 0.000 0.948 194 F CB 0.801 39.775 39.000 -0.043 0.000 1.315 194 F HN 0.023 nan 8.300 nan 0.000 0.447 195 S N 3.109 118.816 115.700 0.011 0.000 2.525 195 S HA 0.491 4.962 4.470 0.003 0.000 0.278 195 S C -2.619 172.009 174.600 0.045 0.000 1.234 195 S CA -1.075 57.088 58.200 -0.062 0.000 1.058 195 S CB 0.746 63.941 63.200 -0.009 0.000 0.983 195 S HN 0.513 nan 8.310 nan 0.000 0.495 196 P HA 0.070 nan 4.420 nan 0.000 0.262 196 P C -0.407 176.939 177.300 0.075 0.000 1.199 196 P CA -0.322 62.820 63.100 0.070 0.000 0.763 196 P CB 0.071 31.760 31.700 -0.020 0.000 0.790 197 N N 2.361 121.134 118.700 0.122 0.000 2.285 197 N HA -0.009 4.733 4.740 0.003 0.000 0.262 197 N C 0.538 176.080 175.510 0.052 0.000 1.299 197 N CA -0.041 53.059 53.050 0.084 0.000 0.930 197 N CB -0.181 38.368 38.487 0.103 0.000 1.157 197 N HN 0.176 nan 8.380 nan 0.000 0.532 198 D N -1.305 119.113 120.400 0.029 0.000 2.269 198 D HA -0.118 4.523 4.640 0.003 0.000 0.208 198 D C 1.342 177.639 176.300 -0.004 0.000 0.963 198 D CA 0.989 54.993 54.000 0.006 0.000 0.864 198 D CB -0.092 40.709 40.800 0.002 0.000 0.936 198 D HN 0.686 nan 8.370 nan 0.000 0.505 199 K N 0.748 121.146 120.400 -0.003 0.000 2.103 199 K HA -0.070 4.252 4.320 0.003 0.000 0.204 199 K C 1.937 178.501 176.600 -0.059 0.000 1.052 199 K CA 0.542 56.785 56.287 -0.075 0.000 0.945 199 K CB 0.091 32.453 32.500 -0.231 0.000 0.722 199 K HN -0.143 nan 8.250 nan 0.000 0.443 200 V N 1.995 121.956 119.914 0.079 0.000 2.282 200 V HA -0.293 3.829 4.120 0.003 0.000 0.249 200 V C 2.279 178.334 176.094 -0.064 0.000 1.057 200 V CA 1.851 64.189 62.300 0.062 0.000 1.032 200 V CB -0.390 31.508 31.823 0.125 0.000 0.645 200 V HN 0.347 nan 8.190 nan 0.000 0.447 201 L N -0.353 120.832 121.223 -0.062 0.000 2.141 201 L HA -0.154 4.188 4.340 0.003 0.000 0.209 201 L C 2.284 179.106 176.870 -0.080 0.000 1.094 201 L CA 1.884 56.665 54.840 -0.098 0.000 0.763 201 L CB -0.674 41.328 42.059 -0.094 0.000 0.908 201 L HN 0.395 nan 8.230 nan 0.000 0.437 202 D N 0.357 120.718 120.400 -0.066 0.000 2.117 202 D HA -0.145 4.497 4.640 0.003 0.000 0.198 202 D C 2.376 178.634 176.300 -0.070 0.000 0.982 202 D CA 0.937 54.912 54.000 -0.043 0.000 0.828 202 D CB 0.111 40.899 40.800 -0.020 0.000 0.967 202 D HN 0.145 nan 8.370 nan 0.000 0.464 203 L N 0.303 121.408 121.223 -0.197 0.000 2.046 203 L HA -0.131 4.210 4.340 0.003 0.000 0.208 203 L C 2.399 179.071 176.870 -0.330 0.000 1.077 203 L CA 1.229 55.812 54.840 -0.429 0.000 0.747 203 L CB -0.478 41.001 42.059 -0.966 0.000 0.896 203 L HN 0.147 nan 8.230 nan 0.000 0.432 204 E N 0.115 120.185 120.200 -0.216 0.000 2.085 204 E HA -0.266 4.086 4.350 0.003 0.000 0.194 204 E C 2.001 178.740 176.600 0.230 0.000 0.994 204 E CA 1.393 57.841 56.400 0.080 0.000 0.801 204 E CB -0.060 29.680 29.700 0.067 0.000 0.743 204 E HN 0.485 nan 8.360 nan 0.000 0.453 205 E N 0.133 120.414 120.200 0.135 0.000 2.347 205 E HA -0.039 4.313 4.350 0.003 0.000 0.196 205 E C 0.769 177.484 176.600 0.192 0.000 1.008 205 E CA 0.364 56.863 56.400 0.165 0.000 0.852 205 E CB 0.241 29.994 29.700 0.088 0.000 0.783 205 E HN 0.129 nan 8.360 nan 0.000 0.505 206 N N -0.780 118.047 118.700 0.211 0.000 2.282 206 N HA -0.014 4.728 4.740 0.003 0.000 0.240 206 N C 0.293 176.006 175.510 0.339 0.000 1.182 206 N CA -0.131 53.042 53.050 0.206 0.000 0.874 206 N CB 0.227 38.785 38.487 0.118 0.000 1.126 206 N HN 0.240 nan 8.380 nan 0.000 0.516 207 W N 2.019 123.491 121.300 0.287 0.000 2.342 207 W HA -0.025 4.636 4.660 0.002 0.000 0.297 207 W C 1.937 178.533 176.519 0.129 0.000 1.213 207 W CA 1.814 59.353 57.345 0.322 0.000 1.251 207 W CB -0.519 29.134 29.460 0.323 0.000 1.136 207 W HN 0.052 nan 8.180 nan 0.000 0.526 208 G N 0.373 109.215 108.800 0.070 0.000 2.402 208 G HA2 -0.252 3.710 3.960 0.003 0.000 0.216 208 G HA3 -0.252 3.710 3.960 0.003 0.000 0.216 208 G C 1.623 176.451 174.900 -0.121 0.000 1.162 208 G CA 1.020 46.016 45.100 -0.174 0.000 0.777 208 G HN 0.250 nan 8.290 nan 0.000 0.539 209 K N -0.113 120.278 120.400 -0.016 0.000 2.032 209 K HA -0.010 4.312 4.320 0.003 0.000 0.209 209 K C 2.465 179.042 176.600 -0.038 0.000 1.048 209 K CA 1.044 57.317 56.287 -0.023 0.000 0.927 209 K CB -0.286 32.217 32.500 0.005 0.000 0.712 209 K HN 0.325 nan 8.250 nan 0.000 0.441 210 I N 0.746 121.318 120.570 0.002 0.000 2.286 210 I HA -0.274 3.898 4.170 0.003 0.000 0.248 210 I C 2.197 178.281 176.117 -0.055 0.000 1.115 210 I CA 1.072 62.377 61.300 0.007 0.000 1.392 210 I CB -0.092 37.993 38.000 0.143 0.000 1.065 210 I HN 0.065 nan 8.210 nan 0.000 0.418 211 S N -0.201 115.405 115.700 -0.157 0.000 2.387 211 S HA -0.125 4.347 4.470 0.003 0.000 0.226 211 S C 2.035 176.545 174.600 -0.149 0.000 1.026 211 S CA 1.654 59.722 58.200 -0.219 0.000 0.972 211 S CB -0.208 62.707 63.200 -0.476 0.000 0.814 211 S HN 0.443 nan 8.310 nan 0.000 0.477 212 T N 2.468 116.931 114.554 -0.151 0.000 2.777 212 T HA 0.008 4.360 4.350 0.003 0.000 0.266 212 T C 2.175 176.860 174.700 -0.025 0.000 1.040 212 T CA 1.164 63.201 62.100 -0.105 0.000 1.141 212 T CB -0.483 68.320 68.868 -0.109 0.000 0.868 212 T HN 0.434 nan 8.240 nan 0.000 0.444 213 A N 1.328 124.124 122.820 -0.039 0.000 1.883 213 A HA -0.051 4.271 4.320 0.003 0.000 0.217 213 A C 2.299 179.870 177.584 -0.022 0.000 1.186 213 A CA 1.318 53.334 52.037 -0.036 0.000 0.624 213 A CB -0.837 18.126 19.000 -0.061 0.000 0.822 213 A HN 0.516 nan 8.150 nan 0.000 0.444 214 I N -1.521 119.041 120.570 -0.013 0.000 2.226 214 I HA -0.272 3.900 4.170 0.003 0.000 0.245 214 I C 2.516 178.716 176.117 0.138 0.000 1.100 214 I CA 1.904 63.211 61.300 0.012 0.000 1.374 214 I CB -0.526 37.489 38.000 0.025 0.000 1.057 214 I HN 0.589 nan 8.210 nan 0.000 0.413 215 H N 1.440 120.521 119.070 0.018 0.000 2.319 215 H HA -0.143 4.415 4.556 0.003 0.000 0.299 215 H C 1.728 177.069 175.328 0.021 0.000 1.092 215 H CA 2.162 58.212 56.048 0.004 0.000 1.302 215 H CB -0.090 29.618 29.762 -0.091 0.000 1.373 215 H HN 0.341 nan 8.280 nan 0.000 0.497 216 N N -0.079 118.672 118.700 0.086 0.000 2.461 216 N HA -0.000 4.742 4.740 0.003 0.000 0.188 216 N C -0.314 175.207 175.510 0.018 0.000 1.134 216 N CA -0.035 53.033 53.050 0.029 0.000 0.878 216 N CB 0.315 38.832 38.487 0.051 0.000 0.972 216 N HN 0.106 nan 8.380 nan 0.000 0.456 217 S N 1.408 117.134 115.700 0.044 0.000 2.552 217 S HA -0.015 4.456 4.470 0.003 0.000 0.289 217 S C 0.246 174.906 174.600 0.100 0.000 1.304 217 S CA 0.242 58.456 58.200 0.023 0.000 1.063 217 S CB 0.918 64.051 63.200 -0.111 0.000 0.848 217 S HN 0.206 nan 8.310 nan 0.000 0.499 218 K N 2.588 123.018 120.400 0.050 0.000 2.235 218 K HA 0.196 4.517 4.320 0.003 0.000 0.266 218 K C 0.406 177.054 176.600 0.080 0.000 0.980 218 K CA -0.424 55.904 56.287 0.067 0.000 0.849 218 K CB 0.277 32.789 32.500 0.020 0.000 1.098 218 K HN 0.791 nan 8.250 nan 0.000 0.445 219 N N 3.016 121.797 118.700 0.134 0.000 2.696 219 N HA -0.268 4.474 4.740 0.003 0.000 0.249 219 N C 0.306 175.879 175.510 0.104 0.000 1.090 219 N CA 0.910 54.037 53.050 0.127 0.000 0.716 219 N CB -0.675 37.844 38.487 0.054 0.000 1.020 219 N HN 1.090 nan 8.380 nan 0.000 0.548 220 G N -2.194 106.639 108.800 0.055 0.000 2.175 220 G HA2 -0.122 3.840 3.960 0.003 0.000 0.244 220 G HA3 -0.122 3.840 3.960 0.003 0.000 0.244 220 G C -0.002 174.769 174.900 -0.216 0.000 0.982 220 G CA 0.518 45.465 45.100 -0.255 0.000 0.641 220 G HN 1.025 nan 8.290 nan 0.000 0.527 221 A N 0.701 123.449 122.820 -0.121 0.000 2.276 221 A HA 0.788 5.109 4.320 0.003 0.000 0.316 221 A C 0.542 178.064 177.584 -0.102 0.000 1.229 221 A CA -0.566 51.413 52.037 -0.097 0.000 0.851 221 A CB 0.676 19.645 19.000 -0.051 0.000 1.165 221 A HN 0.701 nan 8.150 nan 0.000 0.513 222 L N 3.379 124.535 121.223 -0.112 0.000 2.461 222 L HA 0.133 4.475 4.340 0.003 0.000 0.272 222 L C -1.238 175.592 176.870 -0.067 0.000 1.197 222 L CA -1.357 53.424 54.840 -0.099 0.000 0.836 222 L CB 0.552 42.543 42.059 -0.113 0.000 1.105 222 L HN 0.566 nan 8.230 nan 0.000 0.477 223 P HA -0.162 nan 4.420 nan 0.000 0.217 223 P C -0.633 176.643 177.300 -0.039 0.000 1.151 223 P CA 1.562 64.640 63.100 -0.037 0.000 0.849 223 P CB 0.168 31.851 31.700 -0.029 0.000 0.787 224 K N -3.895 116.476 120.400 -0.048 0.000 2.555 224 K HA 0.530 4.852 4.320 0.003 0.000 0.279 224 K C -3.290 173.271 176.600 -0.064 0.000 0.986 224 K CA -2.336 53.923 56.287 -0.048 0.000 0.880 224 K CB 0.511 32.987 32.500 -0.039 0.000 1.474 224 K HN -0.391 nan 8.250 nan 0.000 0.433 225 P HA 0.026 nan 4.420 nan 0.000 0.266 225 P C -1.232 176.008 177.300 -0.100 0.000 1.195 225 P CA -0.313 62.735 63.100 -0.086 0.000 0.768 225 P CB 0.318 31.976 31.700 -0.070 0.000 0.838 226 L N 3.594 124.729 121.223 -0.146 0.000 2.298 226 L HA 0.236 4.577 4.340 0.003 0.000 0.284 226 L C 0.062 176.818 176.870 -0.190 0.000 1.013 226 L CA 0.005 54.751 54.840 -0.158 0.000 0.824 226 L CB 0.760 42.704 42.059 -0.191 0.000 1.221 226 L HN 0.313 nan 8.230 nan 0.000 0.418 227 E N 6.410 126.537 120.200 -0.121 0.000 2.044 227 E HA 0.363 4.715 4.350 0.003 0.000 0.282 227 E C -0.713 175.842 176.600 -0.075 0.000 1.031 227 E CA -0.214 56.130 56.400 -0.094 0.000 0.824 227 E CB 1.177 30.850 29.700 -0.044 0.000 1.076 227 E HN 0.530 nan 8.360 nan 0.000 0.395 228 L N 1.899 123.069 121.223 -0.089 0.000 2.464 228 L HA 0.554 4.895 4.340 0.003 0.000 0.264 228 L C 0.127 177.083 176.870 0.143 0.000 1.062 228 L CA -1.107 53.738 54.840 0.009 0.000 0.935 228 L CB 1.035 43.065 42.059 -0.048 0.000 1.603 228 L HN 0.249 nan 8.230 nan 0.000 0.528 229 K N -0.090 120.424 120.400 0.190 0.000 2.375 229 K HA 0.396 4.718 4.320 0.003 0.000 0.249 229 K C -1.246 175.429 176.600 0.126 0.000 0.942 229 K CA -0.662 55.712 56.287 0.145 0.000 0.806 229 K CB 2.024 34.558 32.500 0.057 0.000 1.227 229 K HN 0.397 nan 8.250 nan 0.000 0.430 230 N N -0.035 118.681 118.700 0.026 0.000 2.379 230 N HA 0.124 4.865 4.740 0.003 0.000 0.260 230 N C 0.995 176.446 175.510 -0.098 0.000 1.254 230 N CA -0.057 52.909 53.050 -0.140 0.000 0.958 230 N CB 0.756 39.146 38.487 -0.162 0.000 1.208 230 N HN 0.651 nan 8.380 nan 0.000 0.532 231 A N 0.532 123.282 122.820 -0.116 0.000 1.997 231 A HA -0.239 4.083 4.320 0.003 0.000 0.221 231 A C 1.229 178.811 177.584 -0.004 0.000 1.172 231 A CA 2.163 54.189 52.037 -0.018 0.000 0.645 231 A CB -0.665 18.353 19.000 0.031 0.000 0.813 231 A HN 0.865 nan 8.150 nan 0.000 0.454 232 D N -2.834 117.553 120.400 -0.022 0.000 2.339 232 D HA 0.313 4.954 4.640 0.003 0.000 0.217 232 D C 1.145 177.441 176.300 -0.006 0.000 1.050 232 D CA 0.894 54.888 54.000 -0.011 0.000 0.856 232 D CB -0.503 40.288 40.800 -0.016 0.000 0.922 232 D HN 0.832 nan 8.370 nan 0.000 0.518 233 G N 0.257 109.053 108.800 -0.005 0.000 2.175 233 G HA2 -0.275 3.687 3.960 0.003 0.000 0.244 233 G HA3 -0.275 3.687 3.960 0.003 0.000 0.244 233 G C 0.537 175.444 174.900 0.012 0.000 0.982 233 G CA 0.419 45.521 45.100 0.004 0.000 0.641 233 G HN 0.757 nan 8.290 nan 0.000 0.527 234 T N -1.265 113.294 114.554 0.009 0.000 2.868 234 T HA 0.528 4.879 4.350 0.003 0.000 0.292 234 T C 0.440 175.171 174.700 0.051 0.000 1.028 234 T CA 0.335 62.447 62.100 0.021 0.000 1.059 234 T CB 1.917 70.791 68.868 0.010 0.000 0.991 234 T HN 0.609 nan 8.240 nan 0.000 0.531 235 K N 0.618 121.056 120.400 0.062 0.000 2.382 235 K HA 0.212 4.534 4.320 0.003 0.000 0.275 235 K C -1.203 175.503 176.600 0.176 0.000 1.009 235 K CA -0.605 55.738 56.287 0.093 0.000 0.970 235 K CB 0.337 32.872 32.500 0.060 0.000 0.934 235 K HN 0.726 nan 8.250 nan 0.000 0.479 236 W N 7.273 128.554 121.300 -0.031 0.000 2.715 236 W HA 0.350 5.011 4.660 0.001 0.000 0.331 236 W C -1.824 174.677 176.519 -0.029 0.000 1.031 236 W CA -1.261 56.064 57.345 -0.034 0.000 1.237 236 W CB 0.786 30.216 29.460 -0.049 0.000 1.378 236 W HN 0.315 nan 8.180 nan 0.000 0.454 237 I N 7.394 127.970 120.570 0.011 0.000 2.315 237 I HA 0.246 4.417 4.170 0.003 0.000 0.291 237 I C -0.225 175.681 176.117 -0.352 0.000 1.006 237 I CA -1.047 60.154 61.300 -0.164 0.000 1.265 237 I CB 0.816 38.790 38.000 -0.045 0.000 1.387 237 I HN 0.103 nan 8.210 nan 0.000 0.475 238 V N 7.942 127.556 119.914 -0.501 0.000 2.398 238 V HA 0.341 4.463 4.120 0.003 0.000 0.286 238 V C 0.881 176.825 176.094 -0.250 0.000 1.026 238 V CA -0.270 61.739 62.300 -0.485 0.000 0.868 238 V CB 2.125 33.532 31.823 -0.692 0.000 0.982 238 V HN 0.607 nan 8.190 nan 0.000 0.443 239 L N 3.938 125.063 121.223 -0.162 0.000 2.717 239 L HA 0.407 4.749 4.340 0.003 0.000 0.239 239 L C 0.861 177.666 176.870 -0.109 0.000 1.086 239 L CA 0.280 55.053 54.840 -0.113 0.000 0.897 239 L CB 0.319 42.336 42.059 -0.071 0.000 1.214 239 L HN 0.505 nan 8.230 nan 0.000 0.508 240 R N -1.102 119.332 120.500 -0.111 0.000 2.795 240 R HA 0.362 4.704 4.340 0.003 0.000 0.275 240 R C 0.738 176.949 176.300 -0.147 0.000 0.981 240 R CA -0.610 55.417 56.100 -0.121 0.000 0.917 240 R CB 2.535 32.786 30.300 -0.082 0.000 1.202 240 R HN -0.305 nan 8.270 nan 0.000 0.469 241 V N 1.683 121.459 119.914 -0.229 0.000 2.332 241 V HA -0.301 3.820 4.120 0.003 0.000 0.248 241 V C 2.023 178.041 176.094 -0.127 0.000 1.055 241 V CA 2.476 64.620 62.300 -0.261 0.000 1.038 241 V CB -0.558 30.914 31.823 -0.585 0.000 0.651 241 V HN 0.917 nan 8.190 nan 0.000 0.450 242 D N -0.131 120.215 120.400 -0.091 0.000 2.310 242 D HA -0.223 4.419 4.640 0.003 0.000 0.212 242 D C 1.631 177.953 176.300 0.036 0.000 0.965 242 D CA 1.169 55.161 54.000 -0.012 0.000 0.879 242 D CB -0.117 40.683 40.800 -0.000 0.000 0.921 242 D HN 0.606 nan 8.370 nan 0.000 0.510 243 E N -0.381 119.840 120.200 0.036 0.000 2.216 243 E HA -0.026 4.325 4.350 0.003 0.000 0.192 243 E C 1.701 178.430 176.600 0.214 0.000 0.988 243 E CA 0.278 56.755 56.400 0.128 0.000 0.834 243 E CB 0.267 30.034 29.700 0.112 0.000 0.772 243 E HN 0.271 nan 8.360 nan 0.000 0.479 244 I N 0.257 120.889 120.570 0.103 0.000 4.139 244 I HA -0.007 4.165 4.170 0.003 0.000 0.320 244 I C 1.810 178.019 176.117 0.155 0.000 1.290 244 I CA 0.470 61.855 61.300 0.142 0.000 1.253 244 I CB 0.263 38.244 38.000 -0.031 0.000 1.122 244 I HN -0.214 nan 8.210 nan 0.000 0.421 245 K N 1.500 121.959 120.400 0.098 0.000 2.103 245 K HA -0.105 4.217 4.320 0.003 0.000 0.207 245 K C -0.771 175.906 176.600 0.129 0.000 1.048 245 K CA 1.780 58.126 56.287 0.098 0.000 0.930 245 K CB -0.978 31.560 32.500 0.064 0.000 0.716 245 K HN 0.249 nan 8.250 nan 0.000 0.444 246 P HA -0.117 nan 4.420 nan 0.000 0.221 246 P C 0.034 177.449 177.300 0.192 0.000 1.145 246 P CA 1.174 64.360 63.100 0.143 0.000 0.795 246 P CB 0.057 31.835 31.700 0.130 0.000 0.775 247 D N -1.594 118.955 120.400 0.248 0.000 2.350 247 D HA 0.045 4.686 4.640 0.003 0.000 0.213 247 D C 0.262 176.794 176.300 0.387 0.000 1.031 247 D CA 0.468 54.673 54.000 0.341 0.000 0.861 247 D CB 0.394 41.400 40.800 0.343 0.000 0.926 247 D HN 0.051 nan 8.370 nan 0.000 0.520 248 V N 0.505 120.574 119.914 0.259 0.000 2.398 248 V HA 0.538 4.659 4.120 0.003 0.000 0.286 248 V C 1.273 177.413 176.094 0.076 0.000 1.026 248 V CA -0.498 61.896 62.300 0.156 0.000 0.868 248 V CB 1.793 33.690 31.823 0.124 0.000 0.982 248 V HN 0.082 nan 8.190 nan 0.000 0.443 249 G N 4.243 113.044 108.800 0.002 0.000 2.673 249 G HA2 0.348 4.310 3.960 0.003 0.000 0.208 249 G HA3 0.348 4.310 3.960 0.003 0.000 0.208 249 G C 0.112 175.002 174.900 -0.017 0.000 1.128 249 G CA 0.167 45.262 45.100 -0.009 0.000 0.805 249 G HN 0.447 nan 8.290 nan 0.000 0.526 250 L N 0.653 121.863 121.223 -0.022 0.000 2.445 250 L HA 0.488 4.830 4.340 0.003 0.000 0.262 250 L C -1.039 175.940 176.870 0.181 0.000 0.974 250 L CA -0.753 54.123 54.840 0.061 0.000 0.822 250 L CB 2.840 44.933 42.059 0.057 0.000 1.339 250 L HN -0.079 nan 8.230 nan 0.000 0.409 251 L N 2.179 123.470 121.223 0.114 0.000 2.325 251 L HA 0.383 4.725 4.340 0.003 0.000 0.279 251 L C 0.362 177.170 176.870 -0.104 0.000 1.054 251 L CA -0.337 54.498 54.840 -0.009 0.000 0.804 251 L CB 1.444 43.472 42.059 -0.052 0.000 1.200 251 L HN 0.655 nan 8.230 nan 0.000 0.436 252 N N 0.969 119.285 118.700 -0.640 0.000 2.453 252 N HA -0.058 4.684 4.740 0.003 0.000 0.253 252 N C -0.720 174.598 175.510 -0.321 0.000 1.252 252 N CA -0.451 52.167 53.050 -0.721 0.000 0.917 252 N CB 0.581 38.217 38.487 -1.419 0.000 1.117 252 N HN 0.423 nan 8.380 nan 0.000 0.442 253 Y N 2.909 123.052 120.300 -0.262 0.000 2.632 253 Y HA 0.150 4.701 4.550 0.002 0.000 0.329 253 Y C -0.732 175.011 175.900 -0.261 0.000 1.174 253 Y CA 0.062 58.040 58.100 -0.203 0.000 1.469 253 Y CB 0.301 38.675 38.460 -0.144 0.000 1.242 253 Y HN 0.115 nan 8.280 nan 0.000 0.540 254 V N 6.892 126.187 119.914 -1.031 0.000 2.531 254 V HA 0.179 4.301 4.120 0.003 0.000 0.301 254 V C -0.354 174.965 176.094 -1.292 0.000 1.034 254 V CA -1.375 60.311 62.300 -1.023 0.000 0.865 254 V CB 1.651 32.872 31.823 -1.003 0.000 0.995 254 V HN 0.801 nan 8.190 nan 0.000 0.424 255 N N 2.968 121.143 118.700 -0.874 0.000 2.492 255 N HA 0.546 5.287 4.740 0.003 0.000 0.260 255 N C 0.275 175.657 175.510 -0.213 0.000 1.215 255 N CA 2.011 54.788 53.050 -0.456 0.000 0.923 255 N CB 1.015 39.425 38.487 -0.127 0.000 1.092 255 N HN 1.254 nan 8.380 nan 0.000 0.448 256 G N 0.514 109.295 108.800 -0.031 0.000 2.592 256 G HA2 -0.077 3.884 3.960 0.003 0.000 0.684 256 G HA3 -0.077 3.884 3.960 0.003 0.000 0.684 256 G C -0.425 174.559 174.900 0.139 0.000 1.291 256 G CA -0.363 44.785 45.100 0.080 0.000 0.891 256 G HN 0.907 nan 8.290 nan 0.000 0.544 257 T N -2.345 112.229 114.554 0.034 0.000 2.874 257 T HA 0.765 5.117 4.350 0.003 0.000 0.281 257 T C 0.826 175.370 174.700 -0.260 0.000 0.994 257 T CA 0.545 62.612 62.100 -0.055 0.000 1.015 257 T CB 1.135 69.963 68.868 -0.066 0.000 1.028 257 T HN 2.407 nan 8.240 nan 0.000 0.523 258 c N 1.170 119.577 118.600 -0.321 0.000 3.236 258 c HA 0.749 5.320 4.570 0.003 0.000 0.312 258 c C -0.399 173.498 174.090 -0.323 0.000 1.374 258 c CA -1.132 54.916 56.329 -0.468 0.000 1.455 258 c CB 0.773 42.875 42.510 -0.681 0.000 1.834 258 c HN 0.949 nan 8.230 nan 0.000 0.460 259 Q N 1.090 120.657 119.800 -0.389 0.000 2.262 259 Q HA 0.469 4.811 4.340 0.003 0.000 0.272 259 Q C 0.998 176.690 176.000 -0.514 0.000 1.076 259 Q CA 0.808 56.334 55.803 -0.462 0.000 0.905 259 Q CB 1.007 29.359 28.738 -0.643 0.000 1.182 259 Q HN 1.030 nan 8.270 nan 0.000 0.390 260 A N 3.382 126.019 122.820 -0.305 0.000 2.019 260 A HA -0.036 4.286 4.320 0.003 0.000 0.219 260 A C 1.105 178.560 177.584 -0.216 0.000 1.164 260 A CA 1.718 53.624 52.037 -0.217 0.000 0.644 260 A CB -0.023 18.899 19.000 -0.131 0.000 0.805 260 A HN 0.666 nan 8.150 nan 0.000 0.449 261 T N 0.000 114.395 114.554 -0.265 0.000 3.816 261 T HA 0.000 4.352 4.350 0.003 0.000 0.228 261 T CA 0.000 62.004 62.100 -0.159 0.000 1.349 261 T CB 0.000 68.814 68.868 -0.089 0.000 0.612 261 T HN 0.000 nan 8.240 nan 0.000 0.658