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 1o5o_1_D DATA FIRST_RESID 0 DATA SEQUENCE HMKNLVVVDH PLIKHKLTIM RDKNTGPKEF RELLREITLL LAYEATRHLK DATA SEQUENCE CEEVEVETPI TKTIGYRIND KDIVVVPILR AGLVMADGIL ELLPNASVGH DATA SEQUENCE IGIYRDPETL QAVEYYAKLP PLNDDKEVFL LDPMLATGVS SIKAIEILKE DATA SEQUENCE NGAKKITLVA LIAAPEGVEA VEKKYEDVKI YVAALDERLN DHGYIIPGLG DATA SEQUENCE DAGDRLFRTK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.318 175.328 -0.016 0.000 0.993 0 H CA 0.000 56.041 56.048 -0.013 0.000 1.023 0 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 1 M N 2.658 122.325 119.600 0.112 0.000 1.986 1 M HA 0.232 4.731 4.480 0.031 0.000 0.247 1 M C 1.188 177.494 176.300 0.010 0.000 0.851 1 M CA -0.190 55.149 55.300 0.066 0.000 0.785 1 M CB 2.106 34.756 32.600 0.083 0.000 1.554 1 M HN 0.052 nan 8.290 nan 0.000 0.361 2 K N 1.236 121.637 120.400 0.003 0.000 2.089 2 K HA -0.185 4.154 4.320 0.031 0.000 0.210 2 K C 0.711 177.290 176.600 -0.036 0.000 1.048 2 K CA 1.740 58.018 56.287 -0.015 0.000 0.926 2 K CB 0.250 32.745 32.500 -0.008 0.000 0.714 2 K HN 0.544 nan 8.250 nan 0.000 0.448 3 N N 0.372 119.049 118.700 -0.040 0.000 2.236 3 N HA 0.025 4.784 4.740 0.031 0.000 0.196 3 N C -0.540 174.901 175.510 -0.116 0.000 1.114 3 N CA -0.034 52.975 53.050 -0.068 0.000 0.859 3 N CB 0.316 38.777 38.487 -0.044 0.000 0.982 3 N HN 0.092 nan 8.380 nan 0.000 0.493 4 L N 1.377 122.541 121.223 -0.099 0.000 2.275 4 L HA 0.361 4.719 4.340 0.031 0.000 0.288 4 L C -0.681 176.090 176.870 -0.166 0.000 1.046 4 L CA -0.479 54.289 54.840 -0.120 0.000 0.805 4 L CB 1.336 43.366 42.059 -0.049 0.000 1.193 4 L HN -0.261 nan 8.230 nan 0.000 0.426 5 V N 6.299 126.045 119.914 -0.281 0.000 2.334 5 V HA 0.332 4.471 4.120 0.031 0.000 0.281 5 V C -0.266 175.774 176.094 -0.089 0.000 1.016 5 V CA -0.737 61.419 62.300 -0.240 0.000 0.832 5 V CB 1.567 33.098 31.823 -0.488 0.000 0.999 5 V HN 0.484 nan 8.190 nan 0.000 0.439 6 V N 6.292 126.196 119.914 -0.017 0.000 2.353 6 V HA 0.209 4.348 4.120 0.031 0.000 0.264 6 V C 0.311 176.446 176.094 0.067 0.000 1.049 6 V CA -0.438 61.881 62.300 0.032 0.000 0.896 6 V CB 1.346 33.186 31.823 0.028 0.000 1.025 6 V HN 0.620 nan 8.190 nan 0.000 0.475 7 V N 4.378 124.357 119.914 0.108 0.000 2.479 7 V HA 0.133 4.272 4.120 0.031 0.000 0.281 7 V C 0.369 176.530 176.094 0.112 0.000 1.031 7 V CA -0.006 62.376 62.300 0.136 0.000 1.038 7 V CB 1.136 33.059 31.823 0.168 0.000 0.981 7 V HN 0.845 nan 8.190 nan 0.000 0.478 8 D N 4.360 124.824 120.400 0.107 0.000 2.454 8 D HA 0.260 4.919 4.640 0.031 0.000 0.225 8 D C -0.666 175.700 176.300 0.110 0.000 1.081 8 D CA -0.062 53.988 54.000 0.084 0.000 0.864 8 D CB 0.204 41.034 40.800 0.049 0.000 1.040 8 D HN 0.673 nan 8.370 nan 0.000 0.517 9 H N 4.572 123.648 119.070 0.010 0.000 2.947 9 H HA 0.230 4.804 4.556 0.029 0.000 0.354 9 H C -2.175 173.154 175.328 0.001 0.000 1.085 9 H CA -1.433 54.610 56.048 -0.008 0.000 1.253 9 H CB 2.735 32.483 29.762 -0.023 0.000 1.757 9 H HN 0.123 nan 8.280 nan 0.000 0.523 10 P HA -0.104 nan 4.420 nan 0.000 0.219 10 P C 1.558 178.904 177.300 0.077 0.000 1.146 10 P CA 0.676 63.718 63.100 -0.098 0.000 0.808 10 P CB 0.738 32.324 31.700 -0.191 0.000 0.779 11 L N -1.096 120.286 121.223 0.265 0.000 2.109 11 L HA -0.069 4.290 4.340 0.031 0.000 0.207 11 L C 2.759 179.759 176.870 0.217 0.000 1.086 11 L CA 0.991 55.983 54.840 0.253 0.000 0.760 11 L CB -0.585 41.620 42.059 0.244 0.000 0.910 11 L HN -0.128 nan 8.230 nan 0.000 0.437 12 I N -0.178 120.525 120.570 0.221 0.000 2.252 12 I HA -0.289 3.900 4.170 0.031 0.000 0.245 12 I C 2.485 178.659 176.117 0.095 0.000 1.102 12 I CA 1.329 62.698 61.300 0.114 0.000 1.385 12 I CB -0.239 37.822 38.000 0.102 0.000 1.064 12 I HN 0.213 nan 8.210 nan 0.000 0.414 13 K N -0.228 120.237 120.400 0.108 0.000 2.057 13 K HA -0.266 4.073 4.320 0.031 0.000 0.207 13 K C 2.150 178.798 176.600 0.080 0.000 1.049 13 K CA 1.804 58.137 56.287 0.077 0.000 0.931 13 K CB -0.408 32.133 32.500 0.068 0.000 0.714 13 K HN 0.346 nan 8.250 nan 0.000 0.440 14 H N 1.424 120.506 119.070 0.021 0.000 2.270 14 H HA -0.069 4.505 4.556 0.031 0.000 0.299 14 H C 1.724 177.056 175.328 0.007 0.000 1.077 14 H CA 1.963 58.019 56.048 0.013 0.000 1.294 14 H CB 0.214 29.985 29.762 0.016 0.000 1.371 14 H HN 0.010 nan 8.280 nan 0.000 0.491 15 K N -0.416 120.000 120.400 0.028 0.000 2.097 15 K HA -0.100 4.238 4.320 0.031 0.000 0.205 15 K C 2.199 178.746 176.600 -0.089 0.000 1.050 15 K CA 1.159 57.419 56.287 -0.046 0.000 0.938 15 K CB -0.167 32.350 32.500 0.029 0.000 0.718 15 K HN 0.208 nan 8.250 nan 0.000 0.442 16 L N 1.281 122.474 121.223 -0.051 0.000 2.093 16 L HA -0.141 4.218 4.340 0.031 0.000 0.208 16 L C 2.006 178.844 176.870 -0.053 0.000 1.085 16 L CA 1.845 56.652 54.840 -0.055 0.000 0.755 16 L CB -0.626 41.422 42.059 -0.018 0.000 0.904 16 L HN 0.081 nan 8.230 nan 0.000 0.435 17 T N 0.024 114.541 114.554 -0.061 0.000 2.759 17 T HA -0.183 4.186 4.350 0.031 0.000 0.269 17 T C 1.939 176.594 174.700 -0.075 0.000 1.042 17 T CA 2.026 64.089 62.100 -0.062 0.000 1.140 17 T CB -0.334 68.490 68.868 -0.074 0.000 0.864 17 T HN 0.335 nan 8.240 nan 0.000 0.455 18 I N 0.587 121.080 120.570 -0.127 0.000 2.252 18 I HA -0.161 4.028 4.170 0.031 0.000 0.245 18 I C 2.520 178.633 176.117 -0.007 0.000 1.102 18 I CA 1.254 62.501 61.300 -0.089 0.000 1.385 18 I CB -0.407 37.510 38.000 -0.139 0.000 1.064 18 I HN 0.271 nan 8.210 nan 0.000 0.414 19 M N 0.006 119.588 119.600 -0.031 0.000 2.117 19 M HA -0.205 4.293 4.480 0.031 0.000 0.262 19 M C 2.486 178.908 176.300 0.202 0.000 1.065 19 M CA 1.818 57.135 55.300 0.028 0.000 1.114 19 M CB -0.523 31.924 32.600 -0.256 0.000 1.361 19 M HN 0.140 nan 8.290 nan 0.000 0.408 20 R N 0.242 120.794 120.500 0.087 0.000 2.081 20 R HA -0.105 4.254 4.340 0.031 0.000 0.235 20 R C 0.674 177.015 176.300 0.070 0.000 1.131 20 R CA 0.676 56.828 56.100 0.087 0.000 0.960 20 R CB -0.639 29.683 30.300 0.038 0.000 0.856 20 R HN 0.294 nan 8.270 nan 0.000 0.436 21 D N 1.947 122.375 120.400 0.047 0.000 2.502 21 D HA -0.099 4.560 4.640 0.031 0.000 0.249 21 D C 0.998 177.314 176.300 0.026 0.000 1.188 21 D CA 0.378 54.393 54.000 0.025 0.000 0.890 21 D CB 0.768 41.574 40.800 0.010 0.000 1.140 21 D HN 0.191 nan 8.370 nan 0.000 0.505 22 K N 3.526 123.925 120.400 -0.002 0.000 2.281 22 K HA -0.191 4.148 4.320 0.031 0.000 0.203 22 K C 0.515 177.091 176.600 -0.039 0.000 1.046 22 K CA 0.827 57.095 56.287 -0.032 0.000 0.938 22 K CB -0.037 32.439 32.500 -0.040 0.000 0.737 22 K HN 0.242 nan 8.250 nan 0.000 0.458 23 N N 0.989 119.677 118.700 -0.019 0.000 2.494 23 N HA -0.031 4.728 4.740 0.031 0.000 0.182 23 N C -0.149 175.356 175.510 -0.009 0.000 1.076 23 N CA 0.580 53.620 53.050 -0.017 0.000 0.908 23 N CB -0.004 38.478 38.487 -0.009 0.000 0.967 23 N HN 0.149 nan 8.380 nan 0.000 0.449 24 T N 1.100 115.661 114.554 0.012 0.000 2.769 24 T HA 0.302 4.671 4.350 0.031 0.000 0.293 24 T C 0.975 175.684 174.700 0.015 0.000 0.931 24 T CA -0.343 61.787 62.100 0.050 0.000 1.139 24 T CB 0.836 69.782 68.868 0.131 0.000 0.881 24 T HN 0.133 nan 8.240 nan 0.000 0.532 25 G N 4.203 113.011 108.800 0.014 0.000 2.616 25 G HA2 0.316 4.295 3.960 0.031 0.000 0.268 25 G HA3 0.316 4.295 3.960 0.031 0.000 0.268 25 G C -1.514 173.394 174.900 0.014 0.000 1.213 25 G CA -1.404 43.687 45.100 -0.015 0.000 0.926 25 G HN 0.369 nan 8.290 nan 0.000 0.523 26 P HA -0.072 nan 4.420 nan 0.000 0.217 26 P C 1.826 179.170 177.300 0.073 0.000 1.150 26 P CA 1.111 64.216 63.100 0.009 0.000 0.832 26 P CB 0.202 31.898 31.700 -0.006 0.000 0.787 27 K N 0.406 120.841 120.400 0.059 0.000 2.009 27 K HA -0.237 4.102 4.320 0.031 0.000 0.210 27 K C 2.180 178.820 176.600 0.066 0.000 1.049 27 K CA 1.864 58.187 56.287 0.058 0.000 0.929 27 K CB -0.405 32.121 32.500 0.044 0.000 0.714 27 K HN 0.062 nan 8.250 nan 0.000 0.440 28 E N -0.574 119.670 120.200 0.073 0.000 2.106 28 E HA -0.188 4.181 4.350 0.031 0.000 0.192 28 E C 1.952 178.607 176.600 0.090 0.000 0.984 28 E CA 0.877 57.318 56.400 0.068 0.000 0.806 28 E CB -0.187 29.550 29.700 0.062 0.000 0.750 28 E HN 0.330 nan 8.360 nan 0.000 0.458 29 F N 1.372 121.297 119.950 -0.042 0.000 2.134 29 F HA -0.108 4.439 4.527 0.033 0.000 0.299 29 F C 2.411 178.170 175.800 -0.069 0.000 1.097 29 F CA 1.432 59.397 58.000 -0.058 0.000 1.264 29 F CB 0.028 38.985 39.000 -0.072 0.000 1.001 29 F HN -0.107 nan 8.300 nan 0.000 0.479 30 R N 0.286 120.838 120.500 0.085 0.000 2.073 30 R HA -0.173 4.186 4.340 0.031 0.000 0.234 30 R C 2.174 178.452 176.300 -0.038 0.000 1.134 30 R CA 1.947 58.040 56.100 -0.012 0.000 0.952 30 R CB -0.460 29.853 30.300 0.022 0.000 0.850 30 R HN 0.420 nan 8.270 nan 0.000 0.433 31 E N 0.493 120.685 120.200 -0.012 0.000 2.038 31 E HA -0.223 4.146 4.350 0.031 0.000 0.195 31 E C 2.108 178.679 176.600 -0.049 0.000 1.000 31 E CA 1.353 57.743 56.400 -0.016 0.000 0.803 31 E CB -0.187 29.515 29.700 0.003 0.000 0.750 31 E HN 0.270 nan 8.360 nan 0.000 0.448 32 L N 0.521 121.695 121.223 -0.081 0.000 2.083 32 L HA -0.192 4.167 4.340 0.031 0.000 0.209 32 L C 2.549 179.329 176.870 -0.151 0.000 1.083 32 L CA 0.364 55.137 54.840 -0.111 0.000 0.752 32 L CB -0.326 41.646 42.059 -0.146 0.000 0.899 32 L HN 0.183 nan 8.230 nan 0.000 0.433 33 L N 0.293 121.388 121.223 -0.214 0.000 2.017 33 L HA -0.220 4.139 4.340 0.031 0.000 0.208 33 L C 2.752 179.562 176.870 -0.100 0.000 1.073 33 L CA 1.760 56.482 54.840 -0.197 0.000 0.745 33 L CB -0.629 41.288 42.059 -0.237 0.000 0.894 33 L HN 0.166 nan 8.230 nan 0.000 0.432 34 R N -0.409 120.049 120.500 -0.071 0.000 2.073 34 R HA -0.191 4.168 4.340 0.031 0.000 0.234 34 R C 2.121 178.397 176.300 -0.041 0.000 1.134 34 R CA 1.962 58.039 56.100 -0.039 0.000 0.952 34 R CB -0.327 29.962 30.300 -0.019 0.000 0.850 34 R HN 0.533 nan 8.270 nan 0.000 0.433 35 E N 0.223 120.398 120.200 -0.043 0.000 2.110 35 E HA -0.180 4.189 4.350 0.031 0.000 0.193 35 E C 2.049 178.622 176.600 -0.044 0.000 0.988 35 E CA 1.537 57.914 56.400 -0.038 0.000 0.804 35 E CB -0.099 29.585 29.700 -0.027 0.000 0.745 35 E HN 0.430 nan 8.360 nan 0.000 0.458 36 I N 0.789 121.328 120.570 -0.051 0.000 2.315 36 I HA -0.223 3.966 4.170 0.031 0.000 0.248 36 I C 2.285 178.380 176.117 -0.037 0.000 1.117 36 I CA 1.017 62.290 61.300 -0.044 0.000 1.404 36 I CB -0.193 37.777 38.000 -0.050 0.000 1.071 36 I HN 0.084 nan 8.210 nan 0.000 0.419 37 T N 1.278 115.809 114.554 -0.038 0.000 2.759 37 T HA -0.153 4.216 4.350 0.031 0.000 0.269 37 T C 1.940 176.616 174.700 -0.040 0.000 1.042 37 T CA 1.242 63.324 62.100 -0.029 0.000 1.140 37 T CB -0.305 68.546 68.868 -0.027 0.000 0.864 37 T HN 0.248 nan 8.240 nan 0.000 0.455 38 L N 0.209 121.405 121.223 -0.045 0.000 2.079 38 L HA -0.074 4.285 4.340 0.031 0.000 0.210 38 L C 2.410 179.253 176.870 -0.044 0.000 1.081 38 L CA 1.176 55.987 54.840 -0.048 0.000 0.752 38 L CB -0.520 41.512 42.059 -0.045 0.000 0.896 38 L HN 0.282 nan 8.230 nan 0.000 0.433 39 L N -0.911 120.275 121.223 -0.062 0.000 2.072 39 L HA -0.183 4.176 4.340 0.031 0.000 0.205 39 L C 2.425 179.281 176.870 -0.024 0.000 1.079 39 L CA 0.889 55.674 54.840 -0.092 0.000 0.752 39 L CB -0.374 41.582 42.059 -0.172 0.000 0.906 39 L HN 0.226 nan 8.230 nan 0.000 0.436 40 L N -0.219 121.000 121.223 -0.007 0.000 2.191 40 L HA -0.184 4.175 4.340 0.031 0.000 0.212 40 L C 2.853 179.718 176.870 -0.009 0.000 1.103 40 L CA 0.902 55.761 54.840 0.031 0.000 0.769 40 L CB -0.728 41.359 42.059 0.046 0.000 0.908 40 L HN 0.252 nan 8.230 nan 0.000 0.438 41 A N -0.486 122.309 122.820 -0.043 0.000 1.933 41 A HA -0.295 4.044 4.320 0.031 0.000 0.218 41 A C 2.165 179.684 177.584 -0.107 0.000 1.175 41 A CA 1.523 53.490 52.037 -0.118 0.000 0.628 41 A CB -0.847 18.078 19.000 -0.126 0.000 0.814 41 A HN 0.473 nan 8.150 nan 0.000 0.444 42 Y N 0.760 120.978 120.300 -0.137 0.000 2.081 42 Y HA -0.253 4.316 4.550 0.031 0.000 0.280 42 Y C 2.385 178.220 175.900 -0.109 0.000 1.163 42 Y CA 2.445 60.476 58.100 -0.115 0.000 1.135 42 Y CB -0.023 38.380 38.460 -0.095 0.000 0.970 42 Y HN 0.350 nan 8.280 nan 0.000 0.498 43 E N -0.293 119.964 120.200 0.095 0.000 2.112 43 E HA -0.055 4.314 4.350 0.031 0.000 0.190 43 E C 2.345 178.756 176.600 -0.316 0.000 0.979 43 E CA 0.903 57.327 56.400 0.039 0.000 0.814 43 E CB -0.498 29.328 29.700 0.210 0.000 0.762 43 E HN 0.539 nan 8.360 nan 0.000 0.460 44 A N 1.227 123.731 122.820 -0.526 0.000 2.067 44 A HA -0.097 4.242 4.320 0.031 0.000 0.219 44 A C 2.177 179.687 177.584 -0.123 0.000 1.158 44 A CA 1.894 53.470 52.037 -0.767 0.000 0.661 44 A CB -0.444 18.299 19.000 -0.429 0.000 0.801 44 A HN 0.308 nan 8.150 nan 0.000 0.452 45 T N -4.497 109.947 114.554 -0.183 0.000 3.054 45 T HA 0.202 4.571 4.350 0.031 0.000 0.255 45 T C 1.529 176.052 174.700 -0.294 0.000 1.035 45 T CA 0.235 62.199 62.100 -0.226 0.000 0.941 45 T CB -0.049 68.609 68.868 -0.350 0.000 1.026 45 T HN 0.382 nan 8.240 nan 0.000 0.533 46 R N 1.435 121.806 120.500 -0.216 0.000 2.127 46 R HA -0.168 4.191 4.340 0.031 0.000 0.238 46 R C 2.532 178.770 176.300 -0.104 0.000 1.134 46 R CA 1.905 57.888 56.100 -0.196 0.000 0.975 46 R CB -0.367 29.869 30.300 -0.107 0.000 0.865 46 R HN 0.759 nan 8.270 nan 0.000 0.447 47 H N -0.550 118.500 119.070 -0.034 0.000 2.529 47 H HA 0.028 4.596 4.556 0.020 0.000 0.277 47 H C 0.406 175.735 175.328 0.001 0.000 0.999 47 H CA 0.016 56.064 56.048 0.001 0.000 1.256 47 H CB -0.419 29.364 29.762 0.036 0.000 1.402 47 H HN 0.126 nan 8.280 nan 0.000 0.566 48 L N 2.068 122.992 121.223 -0.500 0.000 2.514 48 L HA 0.116 4.475 4.340 0.031 0.000 0.280 48 L C 0.960 177.757 176.870 -0.122 0.000 1.223 48 L CA 0.666 55.323 54.840 -0.304 0.000 0.864 48 L CB 0.186 42.086 42.059 -0.265 0.000 1.118 48 L HN 0.377 nan 8.230 nan 0.000 0.494 49 K N 2.398 122.766 120.400 -0.053 0.000 2.205 49 K HA 0.424 4.763 4.320 0.031 0.000 0.279 49 K C -0.638 175.957 176.600 -0.009 0.000 1.027 49 K CA -0.499 55.778 56.287 -0.016 0.000 0.932 49 K CB 0.953 33.461 32.500 0.013 0.000 1.032 49 K HN 0.694 nan 8.250 nan 0.000 0.466 50 C N 2.462 121.766 119.300 0.007 0.000 2.365 50 C HA 0.492 4.971 4.460 0.031 0.000 0.351 50 C C 0.152 175.198 174.990 0.093 0.000 1.240 50 C CA -0.644 58.410 59.018 0.059 0.000 2.062 50 C CB 0.238 28.023 27.740 0.076 0.000 2.387 50 C HN 0.897 nan 8.230 nan 0.000 0.537 51 E N 1.453 121.712 120.200 0.098 0.000 2.191 51 E HA 0.227 4.596 4.350 0.031 0.000 0.274 51 E C -0.527 176.126 176.600 0.088 0.000 0.948 51 E CA -0.282 56.165 56.400 0.078 0.000 0.802 51 E CB 1.282 31.002 29.700 0.034 0.000 1.137 51 E HN 0.656 nan 8.360 nan 0.000 0.397 52 E N 1.323 121.545 120.200 0.038 0.000 2.360 52 E HA 0.218 4.587 4.350 0.031 0.000 0.269 52 E C -0.374 176.154 176.600 -0.120 0.000 1.022 52 E CA -0.213 56.112 56.400 -0.124 0.000 0.887 52 E CB 1.044 30.676 29.700 -0.113 0.000 0.990 52 E HN 0.188 nan 8.360 nan 0.000 0.426 53 V N -0.656 119.146 119.914 -0.186 0.000 2.971 53 V HA 0.322 4.461 4.120 0.031 0.000 0.309 53 V C -0.504 175.508 176.094 -0.138 0.000 1.130 53 V CA -1.424 60.804 62.300 -0.121 0.000 0.964 53 V CB 1.683 33.456 31.823 -0.084 0.000 1.029 53 V HN 0.774 nan 8.190 nan 0.000 0.427 54 E N 2.714 122.859 120.200 -0.092 0.000 2.373 54 E HA 0.628 4.997 4.350 0.031 0.000 0.267 54 E C -0.506 176.052 176.600 -0.070 0.000 1.032 54 E CA -0.631 55.720 56.400 -0.081 0.000 0.889 54 E CB 1.707 31.373 29.700 -0.056 0.000 0.984 54 E HN 0.992 nan 8.360 nan 0.000 0.425 55 V N 0.329 120.204 119.914 -0.065 0.000 2.841 55 V HA 0.428 4.567 4.120 0.031 0.000 0.310 55 V C -0.553 175.520 176.094 -0.035 0.000 1.090 55 V CA -1.116 61.157 62.300 -0.046 0.000 0.930 55 V CB 1.569 33.365 31.823 -0.044 0.000 1.014 55 V HN 0.903 nan 8.190 nan 0.000 0.425 56 E N 2.387 122.572 120.200 -0.025 0.000 2.109 56 E HA 0.529 4.898 4.350 0.031 0.000 0.278 56 E C 0.060 176.651 176.600 -0.015 0.000 0.954 56 E CA -0.331 56.057 56.400 -0.019 0.000 0.779 56 E CB 1.453 31.143 29.700 -0.016 0.000 1.093 56 E HN 1.024 nan 8.360 nan 0.000 0.401 57 T N 1.315 115.861 114.554 -0.012 0.000 2.847 57 T HA 0.324 4.693 4.350 0.031 0.000 0.279 57 T C -1.711 172.985 174.700 -0.006 0.000 0.984 57 T CA -1.576 60.519 62.100 -0.008 0.000 0.988 57 T CB 1.130 69.995 68.868 -0.005 0.000 1.040 57 T HN 0.254 nan 8.240 nan 0.000 0.528 58 P HA 0.108 nan 4.420 nan 0.000 0.225 58 P C 1.120 178.418 177.300 -0.003 0.000 1.148 58 P CA 0.746 63.844 63.100 -0.004 0.000 0.779 58 P CB -0.062 31.637 31.700 -0.002 0.000 0.780 59 I N -2.970 117.598 120.570 -0.003 0.000 2.556 59 I HA 0.050 4.238 4.170 0.031 0.000 0.251 59 I C 1.130 177.244 176.117 -0.004 0.000 1.105 59 I CA 0.923 62.221 61.300 -0.003 0.000 1.436 59 I CB 0.210 38.209 38.000 -0.001 0.000 1.139 59 I HN -0.054 nan 8.210 nan 0.000 0.438 60 T N -0.834 113.716 114.554 -0.006 0.000 2.733 60 T HA 0.241 4.610 4.350 0.031 0.000 0.312 60 T C -1.447 173.246 174.700 -0.012 0.000 1.590 60 T CA -0.837 61.258 62.100 -0.008 0.000 1.005 60 T CB 1.100 69.964 68.868 -0.007 0.000 1.528 60 T HN -0.119 nan 8.240 nan 0.000 0.496 61 K N 1.498 121.890 120.400 -0.015 0.000 2.237 61 K HA 0.574 4.913 4.320 0.031 0.000 0.270 61 K C -0.131 176.454 176.600 -0.024 0.000 1.015 61 K CA -0.316 55.958 56.287 -0.021 0.000 0.949 61 K CB 1.361 33.847 32.500 -0.022 0.000 0.976 61 K HN 0.617 nan 8.250 nan 0.000 0.472 62 T N 1.031 115.564 114.554 -0.035 0.000 2.671 62 T HA 0.498 4.867 4.350 0.031 0.000 0.300 62 T C -1.363 173.291 174.700 -0.077 0.000 1.238 62 T CA -0.757 61.317 62.100 -0.044 0.000 1.020 62 T CB 0.830 69.679 68.868 -0.032 0.000 1.503 62 T HN 0.394 nan 8.240 nan 0.000 0.497 63 I N 1.909 122.416 120.570 -0.106 0.000 2.354 63 I HA 0.609 4.798 4.170 0.031 0.000 0.292 63 I C 0.860 176.790 176.117 -0.312 0.000 0.989 63 I CA -0.556 60.629 61.300 -0.190 0.000 1.188 63 I CB 1.502 39.395 38.000 -0.179 0.000 1.342 63 I HN 0.769 nan 8.210 nan 0.000 0.457 64 G N 4.922 113.482 108.800 -0.401 0.000 3.209 64 G HA2 0.676 4.654 3.960 0.031 0.000 0.236 64 G HA3 0.676 4.654 3.960 0.031 0.000 0.236 64 G C -1.687 172.682 174.900 -0.885 0.000 1.329 64 G CA -0.342 44.443 45.100 -0.525 0.000 1.015 64 G HN 0.416 nan 8.290 nan 0.000 0.571 65 Y N -1.363 118.928 120.300 -0.014 0.000 2.581 65 Y HA 0.802 5.375 4.550 0.038 0.000 0.345 65 Y C 0.251 176.139 175.900 -0.020 0.000 1.036 65 Y CA -0.941 57.148 58.100 -0.017 0.000 1.042 65 Y CB 2.592 41.039 38.460 -0.021 0.000 1.289 65 Y HN 0.566 nan 8.280 nan 0.000 0.471 66 R N 1.598 122.183 120.500 0.141 0.000 2.594 66 R HA 0.644 5.003 4.340 0.031 0.000 0.265 66 R C -2.148 174.183 176.300 0.051 0.000 1.070 66 R CA -0.521 55.617 56.100 0.064 0.000 0.909 66 R CB 1.864 32.179 30.300 0.026 0.000 1.243 66 R HN 0.818 nan 8.270 nan 0.000 0.455 67 I N 2.473 123.057 120.570 0.023 0.000 2.525 67 I HA 0.274 4.463 4.170 0.031 0.000 0.301 67 I C -0.199 175.922 176.117 0.006 0.000 0.992 67 I CA -1.162 60.142 61.300 0.007 0.000 1.162 67 I CB 1.869 39.860 38.000 -0.016 0.000 1.332 67 I HN 0.489 nan 8.210 nan 0.000 0.458 68 N N 4.500 123.204 118.700 0.007 0.000 2.402 68 N HA 0.003 4.762 4.740 0.031 0.000 0.259 68 N C 0.096 175.611 175.510 0.009 0.000 1.167 68 N CA 0.052 53.107 53.050 0.008 0.000 0.949 68 N CB 0.985 39.479 38.487 0.011 0.000 1.212 68 N HN 0.562 nan 8.380 nan 0.000 0.493 69 D N 1.861 122.264 120.400 0.004 0.000 2.162 69 D HA -0.022 4.637 4.640 0.031 0.000 0.205 69 D C 1.272 177.576 176.300 0.006 0.000 0.964 69 D CA 0.992 54.992 54.000 -0.000 0.000 0.847 69 D CB 0.504 41.301 40.800 -0.005 0.000 0.988 69 D HN 0.282 nan 8.370 nan 0.000 0.480 70 K N 0.546 120.951 120.400 0.007 0.000 2.288 70 K HA -0.048 4.290 4.320 0.031 0.000 0.201 70 K C 0.841 177.451 176.600 0.016 0.000 1.048 70 K CA 0.587 56.880 56.287 0.010 0.000 0.956 70 K CB -0.057 32.447 32.500 0.007 0.000 0.746 70 K HN 0.125 nan 8.250 nan 0.000 0.461 71 D N 0.880 121.291 120.400 0.018 0.000 2.363 71 D HA 0.069 4.728 4.640 0.031 0.000 0.226 71 D C 0.354 176.681 176.300 0.044 0.000 1.020 71 D CA 0.291 54.305 54.000 0.024 0.000 0.892 71 D CB -0.101 40.710 40.800 0.019 0.000 0.900 71 D HN 0.172 nan 8.370 nan 0.000 0.531 72 I N 0.643 121.248 120.570 0.058 0.000 2.395 72 I HA 0.110 4.299 4.170 0.031 0.000 0.289 72 I C -0.193 175.982 176.117 0.096 0.000 1.023 72 I CA -0.481 60.887 61.300 0.113 0.000 1.350 72 I CB 1.635 39.704 38.000 0.116 0.000 1.409 72 I HN -0.354 nan 8.210 nan 0.000 0.507 73 V N 7.242 127.236 119.914 0.133 0.000 2.444 73 V HA 0.346 4.485 4.120 0.031 0.000 0.294 73 V C -0.150 176.028 176.094 0.139 0.000 1.022 73 V CA -0.709 61.643 62.300 0.086 0.000 0.850 73 V CB 1.804 33.647 31.823 0.033 0.000 0.992 73 V HN 0.360 nan 8.190 nan 0.000 0.426 74 V N 5.702 125.663 119.914 0.078 0.000 2.394 74 V HA 0.509 4.648 4.120 0.031 0.000 0.282 74 V C -0.266 175.821 176.094 -0.012 0.000 1.031 74 V CA -0.396 61.945 62.300 0.068 0.000 0.881 74 V CB 1.968 33.799 31.823 0.014 0.000 0.982 74 V HN 0.638 nan 8.190 nan 0.000 0.451 75 V N 7.465 127.382 119.914 0.004 0.000 2.385 75 V HA 0.345 4.483 4.120 0.031 0.000 0.277 75 V C -2.368 173.714 176.094 -0.019 0.000 1.012 75 V CA -1.548 60.724 62.300 -0.048 0.000 0.832 75 V CB 1.756 33.563 31.823 -0.026 0.000 1.028 75 V HN 0.717 nan 8.190 nan 0.000 0.436 76 P HA 0.308 nan 4.420 nan 0.000 0.275 76 P C -0.341 177.001 177.300 0.070 0.000 1.227 76 P CA -0.065 63.057 63.100 0.036 0.000 0.781 76 P CB 1.485 33.226 31.700 0.069 0.000 0.906 77 I N 3.795 124.416 120.570 0.086 0.000 2.337 77 I HA 0.130 4.319 4.170 0.031 0.000 0.291 77 I C 1.032 177.235 176.117 0.143 0.000 1.046 77 I CA -0.683 60.676 61.300 0.098 0.000 1.324 77 I CB 0.287 38.336 38.000 0.082 0.000 1.409 77 I HN 0.143 nan 8.210 nan 0.000 0.494 78 L N 7.038 128.360 121.223 0.165 0.000 2.485 78 L HA 0.111 4.470 4.340 0.031 0.000 0.275 78 L C 1.479 178.482 176.870 0.221 0.000 1.207 78 L CA 0.099 55.058 54.840 0.200 0.000 0.855 78 L CB 0.200 42.383 42.059 0.207 0.000 1.114 78 L HN 0.658 nan 8.230 nan 0.000 0.485 79 R N 1.970 122.617 120.500 0.246 0.000 2.112 79 R HA 0.038 4.397 4.340 0.031 0.000 0.216 79 R C 2.073 178.605 176.300 0.388 0.000 1.080 79 R CA 0.994 57.267 56.100 0.289 0.000 0.996 79 R CB -0.129 30.385 30.300 0.357 0.000 0.902 79 R HN 0.845 nan 8.270 nan 0.000 0.449 80 A N 0.865 123.882 122.820 0.328 0.000 2.067 80 A HA -0.017 4.322 4.320 0.031 0.000 0.219 80 A C 2.228 179.922 177.584 0.183 0.000 1.158 80 A CA 1.404 53.593 52.037 0.253 0.000 0.661 80 A CB -0.811 18.288 19.000 0.166 0.000 0.801 80 A HN 0.431 nan 8.150 nan 0.000 0.452 81 G N 0.059 108.963 108.800 0.172 0.000 2.470 81 G HA2 -0.157 3.822 3.960 0.031 0.000 0.220 81 G HA3 -0.157 3.822 3.960 0.031 0.000 0.220 81 G C 1.440 176.426 174.900 0.143 0.000 1.121 81 G CA 0.947 46.127 45.100 0.133 0.000 0.766 81 G HN 0.465 nan 8.290 nan 0.000 0.553 82 L N 0.201 121.547 121.223 0.205 0.000 2.043 82 L HA -0.150 4.209 4.340 0.031 0.000 0.212 82 L C 2.917 179.894 176.870 0.179 0.000 1.075 82 L CA 0.764 55.732 54.840 0.214 0.000 0.752 82 L CB -0.512 41.709 42.059 0.269 0.000 0.891 82 L HN 0.119 nan 8.230 nan 0.000 0.432 83 V N -0.784 119.237 119.914 0.178 0.000 2.453 83 V HA -0.246 3.893 4.120 0.031 0.000 0.247 83 V C 2.418 178.544 176.094 0.052 0.000 1.048 83 V CA 1.556 63.919 62.300 0.105 0.000 1.049 83 V CB -0.368 31.483 31.823 0.046 0.000 0.672 83 V HN 0.382 nan 8.190 nan 0.000 0.457 84 M N 0.157 119.785 119.600 0.048 0.000 2.117 84 M HA -0.152 4.346 4.480 0.031 0.000 0.262 84 M C 2.428 178.742 176.300 0.024 0.000 1.065 84 M CA 2.146 57.462 55.300 0.027 0.000 1.114 84 M CB -0.609 32.013 32.600 0.035 0.000 1.361 84 M HN 0.397 nan 8.290 nan 0.000 0.408 85 A N 0.471 123.317 122.820 0.043 0.000 1.902 85 A HA -0.196 4.142 4.320 0.031 0.000 0.217 85 A C 1.691 179.288 177.584 0.020 0.000 1.181 85 A CA 2.055 54.108 52.037 0.027 0.000 0.623 85 A CB -0.760 18.260 19.000 0.033 0.000 0.818 85 A HN 0.386 nan 8.150 nan 0.000 0.443 86 D N -0.205 120.219 120.400 0.041 0.000 2.123 86 D HA -0.100 4.559 4.640 0.031 0.000 0.196 86 D C 2.068 178.372 176.300 0.007 0.000 0.992 86 D CA 1.501 55.520 54.000 0.033 0.000 0.833 86 D CB -0.753 40.077 40.800 0.050 0.000 0.954 86 D HN 0.429 nan 8.370 nan 0.000 0.455 87 G N 0.862 109.661 108.800 -0.001 0.000 2.480 87 G HA2 -0.255 3.724 3.960 0.031 0.000 0.216 87 G HA3 -0.255 3.724 3.960 0.031 0.000 0.216 87 G C 1.608 176.483 174.900 -0.042 0.000 1.200 87 G CA 0.503 45.591 45.100 -0.021 0.000 0.782 87 G HN 0.219 nan 8.290 nan 0.000 0.554 88 I N 1.036 121.575 120.570 -0.053 0.000 2.286 88 I HA -0.032 4.157 4.170 0.031 0.000 0.248 88 I C 2.601 178.658 176.117 -0.100 0.000 1.115 88 I CA 0.641 61.881 61.300 -0.100 0.000 1.392 88 I CB -0.395 37.533 38.000 -0.121 0.000 1.065 88 I HN 0.128 nan 8.210 nan 0.000 0.418 89 L N -0.226 120.961 121.223 -0.061 0.000 2.362 89 L HA -0.169 4.190 4.340 0.031 0.000 0.219 89 L C 2.231 179.076 176.870 -0.042 0.000 1.134 89 L CA 0.842 55.653 54.840 -0.048 0.000 0.807 89 L CB -0.608 41.439 42.059 -0.019 0.000 0.927 89 L HN 0.283 nan 8.230 nan 0.000 0.447 90 E N 0.094 120.270 120.200 -0.040 0.000 2.150 90 E HA -0.183 4.186 4.350 0.031 0.000 0.193 90 E C 2.179 178.750 176.600 -0.048 0.000 0.985 90 E CA 1.016 57.395 56.400 -0.035 0.000 0.814 90 E CB 0.031 29.715 29.700 -0.027 0.000 0.752 90 E HN 0.511 nan 8.360 nan 0.000 0.466 91 L N -0.209 120.971 121.223 -0.072 0.000 2.298 91 L HA 0.060 4.419 4.340 0.031 0.000 0.209 91 L C 0.959 177.766 176.870 -0.106 0.000 1.084 91 L CA 0.348 55.134 54.840 -0.090 0.000 0.816 91 L CB 0.307 42.297 42.059 -0.115 0.000 0.967 91 L HN 0.030 nan 8.230 nan 0.000 0.460 92 L N 1.236 122.389 121.223 -0.117 0.000 2.825 92 L HA 0.237 4.595 4.340 0.031 0.000 0.236 92 L C -1.589 175.242 176.870 -0.066 0.000 1.301 92 L CA -0.968 53.806 54.840 -0.111 0.000 0.977 92 L CB 0.398 42.355 42.059 -0.169 0.000 1.300 92 L HN -0.095 nan 8.230 nan 0.000 0.486 93 P HA -0.070 nan 4.420 nan 0.000 0.229 93 P C 0.589 177.879 177.300 -0.017 0.000 1.160 93 P CA 0.977 64.061 63.100 -0.027 0.000 0.777 93 P CB 0.291 31.979 31.700 -0.021 0.000 0.814 94 N N -0.184 118.504 118.700 -0.019 0.000 2.314 94 N HA 0.136 4.895 4.740 0.031 0.000 0.200 94 N C 0.578 176.085 175.510 -0.005 0.000 1.135 94 N CA -0.034 53.010 53.050 -0.009 0.000 0.835 94 N CB 0.319 38.801 38.487 -0.008 0.000 0.989 94 N HN 0.104 nan 8.380 nan 0.000 0.478 95 A N 0.624 123.438 122.820 -0.010 0.000 2.386 95 A HA 0.334 4.673 4.320 0.031 0.000 0.248 95 A C 0.651 178.240 177.584 0.008 0.000 1.082 95 A CA -0.093 51.945 52.037 0.002 0.000 0.789 95 A CB 0.440 19.439 19.000 -0.002 0.000 1.025 95 A HN 0.133 nan 8.150 nan 0.000 0.490 96 S N -0.442 115.267 115.700 0.015 0.000 2.592 96 S HA 0.451 4.940 4.470 0.031 0.000 0.271 96 S C -0.194 174.408 174.600 0.003 0.000 1.326 96 S CA -0.403 57.805 58.200 0.014 0.000 1.024 96 S CB 0.961 64.170 63.200 0.015 0.000 0.921 96 S HN 0.606 nan 8.310 nan 0.000 0.527 97 V N 1.586 121.497 119.914 -0.005 0.000 2.577 97 V HA 0.696 4.835 4.120 0.031 0.000 0.303 97 V C 0.521 176.564 176.094 -0.086 0.000 1.042 97 V CA -0.608 61.653 62.300 -0.065 0.000 0.872 97 V CB 1.659 33.442 31.823 -0.066 0.000 0.998 97 V HN 0.971 nan 8.190 nan 0.000 0.423 98 G N 2.099 110.809 108.800 -0.150 0.000 2.489 98 G HA2 0.746 4.725 3.960 0.031 0.000 0.327 98 G HA3 0.746 4.725 3.960 0.031 0.000 0.327 98 G C -1.488 173.255 174.900 -0.262 0.000 1.189 98 G CA -0.519 44.521 45.100 -0.100 0.000 0.962 98 G HN 0.745 nan 8.290 nan 0.000 0.486 99 H N -0.865 118.250 119.070 0.075 0.000 2.667 99 H HA 0.541 5.117 4.556 0.033 0.000 0.353 99 H C -0.545 174.848 175.328 0.108 0.000 1.072 99 H CA -0.406 55.720 56.048 0.130 0.000 1.214 99 H CB 2.141 32.047 29.762 0.239 0.000 1.600 99 H HN 0.308 nan 8.280 nan 0.000 0.527 100 I N 1.957 122.634 120.570 0.177 0.000 2.498 100 I HA 0.460 4.649 4.170 0.031 0.000 0.290 100 I C 0.083 176.207 176.117 0.012 0.000 1.032 100 I CA -0.757 60.579 61.300 0.061 0.000 1.073 100 I CB 2.280 40.274 38.000 -0.009 0.000 1.251 100 I HN 0.740 nan 8.210 nan 0.000 0.426 101 G N 6.981 115.673 108.800 -0.179 0.000 2.437 101 G HA2 0.746 4.725 3.960 0.031 0.000 0.315 101 G HA3 0.746 4.725 3.960 0.031 0.000 0.315 101 G C -0.992 173.401 174.900 -0.845 0.000 1.210 101 G CA -0.274 44.433 45.100 -0.655 0.000 0.943 101 G HN 0.441 nan 8.290 nan 0.000 0.471 102 I N 1.908 122.318 120.570 -0.267 0.000 2.436 102 I HA 0.255 4.444 4.170 0.031 0.000 0.289 102 I C -0.966 175.365 176.117 0.356 0.000 1.010 102 I CA -1.063 60.251 61.300 0.023 0.000 1.098 102 I CB 2.199 40.218 38.000 0.030 0.000 1.266 102 I HN 0.538 nan 8.210 nan 0.000 0.434 103 Y N 7.271 127.774 120.300 0.339 0.000 2.327 103 Y HA 0.500 5.069 4.550 0.032 0.000 0.336 103 Y C 0.062 176.040 175.900 0.130 0.000 1.035 103 Y CA -0.705 57.541 58.100 0.244 0.000 1.165 103 Y CB 0.667 39.249 38.460 0.204 0.000 1.181 103 Y HN 0.564 nan 8.280 nan 0.000 0.494 104 R N 4.455 124.661 120.500 -0.490 0.000 2.338 104 R HA 0.340 4.699 4.340 0.031 0.000 0.317 104 R C -1.534 174.206 176.300 -0.934 0.000 0.968 104 R CA -0.690 55.097 56.100 -0.521 0.000 0.849 104 R CB 0.864 31.025 30.300 -0.232 0.000 1.128 104 R HN 0.745 nan 8.270 nan 0.000 0.448 105 D N 5.050 125.041 120.400 -0.681 0.000 2.325 105 D HA 0.170 4.829 4.640 0.031 0.000 0.251 105 D C -1.641 174.550 176.300 -0.181 0.000 1.196 105 D CA -2.118 51.642 54.000 -0.399 0.000 0.866 105 D CB 1.629 42.398 40.800 -0.051 0.000 1.101 105 D HN 0.395 nan 8.370 nan 0.000 0.476 106 P HA -0.116 nan 4.420 nan 0.000 0.219 106 P C 0.742 178.038 177.300 -0.006 0.000 1.150 106 P CA 0.780 63.848 63.100 -0.054 0.000 0.814 106 P CB 0.308 32.000 31.700 -0.012 0.000 0.787 107 E N -0.887 119.321 120.200 0.015 0.000 2.086 107 E HA -0.057 4.312 4.350 0.031 0.000 0.190 107 E C 1.850 178.458 176.600 0.014 0.000 0.975 107 E CA 1.824 58.240 56.400 0.027 0.000 0.813 107 E CB -1.180 28.546 29.700 0.044 0.000 0.768 107 E HN 0.370 nan 8.360 nan 0.000 0.457 108 T N -1.457 113.103 114.554 0.010 0.000 3.044 108 T HA 0.186 4.555 4.350 0.031 0.000 0.250 108 T C 1.304 175.998 174.700 -0.011 0.000 1.081 108 T CA 0.070 62.173 62.100 0.006 0.000 1.040 108 T CB -0.139 68.741 68.868 0.021 0.000 0.962 108 T HN 0.179 nan 8.240 nan 0.000 0.506 109 L N -1.043 120.161 121.223 -0.031 0.000 4.625 109 L HA -0.182 4.177 4.340 0.031 0.000 0.428 109 L C -0.209 176.634 176.870 -0.045 0.000 1.129 109 L CA 0.324 55.136 54.840 -0.046 0.000 0.978 109 L CB -2.283 39.756 42.059 -0.034 0.000 2.043 109 L HN 0.392 nan 8.230 nan 0.000 0.847 110 Q N 0.611 120.389 119.800 -0.037 0.000 2.221 110 Q HA 0.780 5.139 4.340 0.031 0.000 0.242 110 Q C 0.251 176.228 176.000 -0.038 0.000 0.940 110 Q CA 0.468 56.261 55.803 -0.017 0.000 0.896 110 Q CB 2.088 30.836 28.738 0.015 0.000 1.226 110 Q HN 0.319 nan 8.270 nan 0.000 0.463 111 A N 0.941 123.758 122.820 -0.005 0.000 2.365 111 A HA 0.726 5.065 4.320 0.031 0.000 0.318 111 A C -1.175 176.452 177.584 0.072 0.000 1.091 111 A CA -0.651 51.391 52.037 0.008 0.000 0.763 111 A CB 1.763 20.765 19.000 0.004 0.000 1.248 111 A HN 0.411 nan 8.150 nan 0.000 0.442 112 V N 1.582 121.578 119.914 0.136 0.000 2.841 112 V HA 0.435 4.574 4.120 0.031 0.000 0.310 112 V C -0.184 176.007 176.094 0.162 0.000 1.090 112 V CA -0.664 61.728 62.300 0.154 0.000 0.930 112 V CB 1.786 33.723 31.823 0.191 0.000 1.014 112 V HN 1.057 nan 8.190 nan 0.000 0.425 113 E N 4.007 124.260 120.200 0.089 0.000 2.376 113 E HA 0.085 4.454 4.350 0.031 0.000 0.266 113 E C -0.458 176.198 176.600 0.094 0.000 1.009 113 E CA 0.125 56.536 56.400 0.017 0.000 0.902 113 E CB 0.724 30.417 29.700 -0.011 0.000 0.972 113 E HN 0.817 nan 8.360 nan 0.000 0.439 114 Y N 3.333 123.712 120.300 0.131 0.000 2.453 114 Y HA 0.330 4.900 4.550 0.032 0.000 0.247 114 Y C -0.780 175.247 175.900 0.212 0.000 1.124 114 Y CA -0.813 57.366 58.100 0.132 0.000 1.243 114 Y CB 0.312 38.836 38.460 0.106 0.000 1.213 114 Y HN 0.440 nan 8.280 nan 0.000 0.523 115 Y N 0.834 120.963 120.300 -0.284 0.000 2.521 115 Y HA 0.714 5.283 4.550 0.031 0.000 0.332 115 Y C -1.788 174.036 175.900 -0.126 0.000 1.121 115 Y CA -1.514 56.515 58.100 -0.119 0.000 1.037 115 Y CB 1.744 40.176 38.460 -0.046 0.000 1.330 115 Y HN 0.161 nan 8.280 nan 0.000 0.452 116 A N 4.760 127.186 122.820 -0.656 0.000 2.485 116 A HA 0.651 4.989 4.320 0.031 0.000 0.285 116 A C -2.148 175.075 177.584 -0.602 0.000 1.045 116 A CA -0.717 51.046 52.037 -0.457 0.000 0.792 116 A CB 1.275 20.144 19.000 -0.219 0.000 1.307 116 A HN 0.449 nan 8.150 nan 0.000 0.406 117 K N 2.739 122.867 120.400 -0.453 0.000 2.579 117 K HA 0.752 5.091 4.320 0.031 0.000 0.250 117 K C -1.794 174.775 176.600 -0.051 0.000 0.952 117 K CA -0.204 55.934 56.287 -0.248 0.000 0.857 117 K CB 0.636 33.042 32.500 -0.156 0.000 1.123 117 K HN 0.620 nan 8.250 nan 0.000 0.433 118 L N 5.595 126.786 121.223 -0.054 0.000 2.362 118 L HA 0.668 5.027 4.340 0.031 0.000 0.271 118 L C -1.809 175.054 176.870 -0.011 0.000 1.002 118 L CA -2.083 52.740 54.840 -0.028 0.000 0.818 118 L CB 1.957 43.988 42.059 -0.047 0.000 1.298 118 L HN 0.650 nan 8.230 nan 0.000 0.420 119 P HA 0.284 nan 4.420 nan 0.000 0.274 119 P C -2.698 174.597 177.300 -0.007 0.000 1.256 119 P CA -1.412 61.690 63.100 0.002 0.000 0.795 119 P CB -0.487 31.217 31.700 0.007 0.000 1.038 120 P HA 0.158 nan 4.420 nan 0.000 0.265 120 P C -0.610 176.683 177.300 -0.012 0.000 1.193 120 P CA 0.650 63.745 63.100 -0.009 0.000 0.765 120 P CB 0.201 31.899 31.700 -0.004 0.000 0.823 121 L N 3.422 124.634 121.223 -0.018 0.000 2.362 121 L HA 0.614 4.973 4.340 0.031 0.000 0.271 121 L C 0.392 177.249 176.870 -0.021 0.000 1.002 121 L CA -0.607 54.220 54.840 -0.022 0.000 0.818 121 L CB 1.962 44.001 42.059 -0.033 0.000 1.298 121 L HN 0.496 nan 8.230 nan 0.000 0.420 122 N N -1.317 117.370 118.700 -0.021 0.000 3.277 122 N HA 0.218 4.977 4.740 0.031 0.000 0.278 122 N C -0.248 175.248 175.510 -0.022 0.000 1.544 122 N CA -0.753 52.285 53.050 -0.020 0.000 0.869 122 N CB 0.458 38.938 38.487 -0.013 0.000 1.584 122 N HN 0.275 nan 8.380 nan 0.000 0.564 123 D N -0.617 119.772 120.400 -0.019 0.000 2.182 123 D HA -0.091 4.568 4.640 0.031 0.000 0.201 123 D C 0.353 176.643 176.300 -0.016 0.000 0.986 123 D CA 1.239 55.228 54.000 -0.019 0.000 0.847 123 D CB -0.167 40.625 40.800 -0.014 0.000 0.942 123 D HN 0.501 nan 8.370 nan 0.000 0.467 124 D N 0.201 120.595 120.400 -0.010 0.000 2.234 124 D HA -0.044 4.614 4.640 0.031 0.000 0.205 124 D C 0.550 176.849 176.300 -0.003 0.000 0.962 124 D CA 0.622 54.620 54.000 -0.003 0.000 0.855 124 D CB 0.010 40.810 40.800 0.000 0.000 0.951 124 D HN 0.065 nan 8.370 nan 0.000 0.500 125 K N 1.841 122.235 120.400 -0.010 0.000 2.412 125 K HA 0.071 4.410 4.320 0.031 0.000 0.281 125 K C 0.272 176.858 176.600 -0.023 0.000 1.027 125 K CA 0.183 56.466 56.287 -0.008 0.000 0.989 125 K CB 0.551 33.043 32.500 -0.013 0.000 0.935 125 K HN -0.122 nan 8.250 nan 0.000 0.475 126 E N 2.531 122.728 120.200 -0.004 0.000 2.044 126 E HA 0.134 4.503 4.350 0.031 0.000 0.282 126 E C -0.745 175.789 176.600 -0.111 0.000 1.031 126 E CA -0.426 55.940 56.400 -0.056 0.000 0.824 126 E CB 1.032 30.769 29.700 0.061 0.000 1.076 126 E HN 0.180 nan 8.360 nan 0.000 0.395 127 V N 4.717 124.485 119.914 -0.244 0.000 2.427 127 V HA 0.338 4.477 4.120 0.031 0.000 0.286 127 V C -0.269 175.549 176.094 -0.459 0.000 1.034 127 V CA -0.565 61.617 62.300 -0.196 0.000 0.893 127 V CB 0.455 32.198 31.823 -0.134 0.000 0.982 127 V HN 0.422 nan 8.190 nan 0.000 0.452 128 F N 5.251 125.199 119.950 -0.004 0.000 2.402 128 F HA 0.585 5.127 4.527 0.025 0.000 0.355 128 F C -0.220 175.575 175.800 -0.009 0.000 1.123 128 F CA -0.614 57.388 58.000 0.002 0.000 1.021 128 F CB 1.590 40.587 39.000 -0.005 0.000 1.160 128 F HN 0.304 nan 8.300 nan 0.000 0.451 129 L N 5.775 127.061 121.223 0.106 0.000 2.296 129 L HA 0.672 5.031 4.340 0.031 0.000 0.286 129 L C -1.301 175.624 176.870 0.092 0.000 1.023 129 L CA -0.561 54.318 54.840 0.065 0.000 0.812 129 L CB 0.965 43.032 42.059 0.012 0.000 1.223 129 L HN 0.485 nan 8.230 nan 0.000 0.421 130 L N 4.826 126.097 121.223 0.080 0.000 2.349 130 L HA 0.659 5.018 4.340 0.031 0.000 0.278 130 L C -1.137 175.779 176.870 0.076 0.000 0.996 130 L CA -0.523 54.367 54.840 0.083 0.000 0.825 130 L CB 1.767 43.870 42.059 0.075 0.000 1.243 130 L HN 0.505 nan 8.230 nan 0.000 0.412 131 D N 3.259 123.705 120.400 0.077 0.000 2.966 131 D HA 0.337 4.996 4.640 0.031 0.000 0.222 131 D C -2.239 174.105 176.300 0.073 0.000 1.292 131 D CA -1.475 52.572 54.000 0.078 0.000 0.907 131 D CB 3.258 44.102 40.800 0.073 0.000 1.621 131 D HN 0.057 nan 8.370 nan 0.000 0.557 132 P HA 0.037 nan 4.420 nan 0.000 0.217 132 P C 0.131 177.471 177.300 0.066 0.000 1.151 132 P CA 0.950 64.086 63.100 0.059 0.000 0.828 132 P CB 0.253 31.986 31.700 0.055 0.000 0.788 133 M N -0.035 119.612 119.600 0.077 0.000 2.043 133 M HA 0.264 4.762 4.480 0.031 0.000 0.322 133 M C -0.727 175.609 176.300 0.060 0.000 0.962 133 M CA -1.231 54.115 55.300 0.077 0.000 0.927 133 M CB 1.248 33.910 32.600 0.103 0.000 1.466 133 M HN -0.185 nan 8.290 nan 0.000 0.412 134 L N 3.918 125.172 121.223 0.052 0.000 2.287 134 L HA 0.667 5.026 4.340 0.031 0.000 0.280 134 L C 0.288 177.177 176.870 0.030 0.000 1.055 134 L CA 0.224 55.088 54.840 0.040 0.000 0.863 134 L CB 0.287 42.371 42.059 0.041 0.000 1.245 134 L HN 0.804 nan 8.230 nan 0.000 0.432 135 A N 3.094 125.925 122.820 0.019 0.000 2.666 135 A HA 0.165 4.504 4.320 0.031 0.000 0.221 135 A C 1.683 179.264 177.584 -0.005 0.000 2.097 135 A CA 0.907 52.949 52.037 0.007 0.000 0.835 135 A CB -0.688 18.304 19.000 -0.013 0.000 1.409 135 A HN 0.691 nan 8.150 nan 0.000 0.531 136 T N -3.675 110.867 114.554 -0.020 0.000 2.951 136 T HA 0.344 4.713 4.350 0.031 0.000 0.268 136 T C 1.498 176.190 174.700 -0.013 0.000 1.073 136 T CA 1.566 63.652 62.100 -0.023 0.000 1.134 136 T CB -0.028 68.818 68.868 -0.036 0.000 0.884 136 T HN 2.070 nan 8.240 nan 0.000 0.479 137 G N 0.420 109.217 108.800 -0.004 0.000 2.195 137 G HA2 -0.354 3.625 3.960 0.031 0.000 0.246 137 G HA3 -0.354 3.625 3.960 0.031 0.000 0.246 137 G C 1.127 176.035 174.900 0.013 0.000 0.984 137 G CA 0.553 45.659 45.100 0.009 0.000 0.633 137 G HN 1.348 nan 8.290 nan 0.000 0.525 138 V N -1.302 118.610 119.914 -0.003 0.000 2.427 138 V HA 0.006 4.145 4.120 0.031 0.000 0.248 138 V C 2.467 178.569 176.094 0.014 0.000 1.051 138 V CA 2.841 65.141 62.300 -0.000 0.000 1.048 138 V CB -0.881 30.930 31.823 -0.019 0.000 0.666 138 V HN 0.333 nan 8.190 nan 0.000 0.456 139 S N 1.932 117.637 115.700 0.010 0.000 2.348 139 S HA -0.184 4.305 4.470 0.031 0.000 0.221 139 S C 2.236 176.858 174.600 0.035 0.000 1.033 139 S CA 2.055 60.268 58.200 0.022 0.000 1.010 139 S CB -0.600 62.614 63.200 0.024 0.000 0.891 139 S HN 0.979 nan 8.310 nan 0.000 0.442 140 S N 1.435 117.159 115.700 0.040 0.000 2.423 140 S HA 0.057 4.546 4.470 0.031 0.000 0.231 140 S C 1.759 176.400 174.600 0.069 0.000 1.014 140 S CA 0.681 58.909 58.200 0.047 0.000 0.965 140 S CB -0.640 62.589 63.200 0.048 0.000 0.785 140 S HN 0.459 nan 8.310 nan 0.000 0.495 141 I N 1.231 121.857 120.570 0.094 0.000 2.353 141 I HA -0.072 4.117 4.170 0.031 0.000 0.248 141 I C 2.691 178.912 176.117 0.174 0.000 1.119 141 I CA 1.269 62.676 61.300 0.179 0.000 1.417 141 I CB -0.201 37.870 38.000 0.119 0.000 1.078 141 I HN 0.263 nan 8.210 nan 0.000 0.421 142 K N 1.773 122.228 120.400 0.091 0.000 2.057 142 K HA -0.077 4.262 4.320 0.031 0.000 0.206 142 K C 2.027 178.650 176.600 0.039 0.000 1.050 142 K CA 1.691 58.018 56.287 0.068 0.000 0.935 142 K CB -0.378 32.148 32.500 0.044 0.000 0.715 142 K HN 0.237 nan 8.250 nan 0.000 0.439 143 A N 0.654 123.487 122.820 0.021 0.000 1.902 143 A HA -0.102 4.237 4.320 0.031 0.000 0.217 143 A C 2.266 179.823 177.584 -0.045 0.000 1.181 143 A CA 1.768 53.798 52.037 -0.011 0.000 0.623 143 A CB -0.691 18.306 19.000 -0.005 0.000 0.818 143 A HN 0.341 nan 8.150 nan 0.000 0.443 144 I N -0.582 119.951 120.570 -0.062 0.000 2.226 144 I HA -0.271 3.917 4.170 0.031 0.000 0.245 144 I C 2.528 178.495 176.117 -0.251 0.000 1.100 144 I CA 1.741 62.909 61.300 -0.220 0.000 1.374 144 I CB -0.325 37.439 38.000 -0.394 0.000 1.057 144 I HN 0.529 nan 8.210 nan 0.000 0.413 145 E N 1.433 121.603 120.200 -0.051 0.000 2.070 145 E HA -0.266 4.103 4.350 0.031 0.000 0.197 145 E C 2.301 178.891 176.600 -0.017 0.000 1.004 145 E CA 1.764 58.194 56.400 0.050 0.000 0.805 145 E CB -0.096 29.689 29.700 0.141 0.000 0.744 145 E HN 0.478 nan 8.360 nan 0.000 0.451 146 I N 0.675 121.229 120.570 -0.026 0.000 2.226 146 I HA -0.286 3.903 4.170 0.031 0.000 0.245 146 I C 2.433 178.514 176.117 -0.061 0.000 1.100 146 I CA 0.728 62.005 61.300 -0.039 0.000 1.374 146 I CB -0.183 37.791 38.000 -0.042 0.000 1.057 146 I HN 0.197 nan 8.210 nan 0.000 0.413 147 L N 0.474 121.646 121.223 -0.085 0.000 1.994 147 L HA -0.241 4.118 4.340 0.031 0.000 0.208 147 L C 2.590 179.402 176.870 -0.098 0.000 1.071 147 L CA 1.649 56.432 54.840 -0.095 0.000 0.745 147 L CB -0.580 41.408 42.059 -0.118 0.000 0.892 147 L HN 0.139 nan 8.230 nan 0.000 0.431 148 K N -0.094 120.229 120.400 -0.129 0.000 2.063 148 K HA -0.253 4.086 4.320 0.031 0.000 0.208 148 K C 2.052 178.619 176.600 -0.055 0.000 1.048 148 K CA 1.646 57.869 56.287 -0.106 0.000 0.928 148 K CB -0.156 32.261 32.500 -0.138 0.000 0.713 148 K HN 0.244 nan 8.250 nan 0.000 0.442 149 E N 0.638 120.814 120.200 -0.040 0.000 2.130 149 E HA -0.158 4.211 4.350 0.031 0.000 0.196 149 E C 1.078 177.661 176.600 -0.028 0.000 0.998 149 E CA 1.029 57.416 56.400 -0.022 0.000 0.806 149 E CB 0.132 29.822 29.700 -0.017 0.000 0.738 149 E HN 0.255 nan 8.360 nan 0.000 0.459 150 N N -1.329 117.348 118.700 -0.039 0.000 2.268 150 N HA 0.052 4.811 4.740 0.031 0.000 0.204 150 N C 0.541 176.030 175.510 -0.036 0.000 1.124 150 N CA 0.816 53.843 53.050 -0.037 0.000 0.838 150 N CB 1.576 40.036 38.487 -0.044 0.000 0.994 150 N HN 0.278 nan 8.380 nan 0.000 0.489 151 G N 0.215 108.992 108.800 -0.039 0.000 2.184 151 G HA2 -0.217 3.762 3.960 0.031 0.000 0.206 151 G HA3 -0.217 3.762 3.960 0.031 0.000 0.206 151 G C 0.263 175.136 174.900 -0.045 0.000 0.995 151 G CA -0.049 45.030 45.100 -0.035 0.000 0.651 151 G HN 0.516 nan 8.290 nan 0.000 0.511 152 A N 0.134 122.918 122.820 -0.060 0.000 2.498 152 A HA 0.656 4.995 4.320 0.031 0.000 0.239 152 A C 1.131 178.666 177.584 -0.082 0.000 1.068 152 A CA 1.541 53.533 52.037 -0.075 0.000 0.766 152 A CB 0.621 19.563 19.000 -0.096 0.000 1.003 152 A HN 0.382 nan 8.150 nan 0.000 0.497 153 K N 0.782 121.135 120.400 -0.078 0.000 2.431 153 K HA 0.103 4.442 4.320 0.031 0.000 0.213 153 K C -0.210 176.334 176.600 -0.093 0.000 1.258 153 K CA 0.245 56.487 56.287 -0.074 0.000 0.845 153 K CB 0.131 32.601 32.500 -0.049 0.000 1.498 153 K HN 0.751 nan 8.250 nan 0.000 0.451 154 K N 2.307 122.651 120.400 -0.094 0.000 2.285 154 K HA 0.355 4.693 4.320 0.031 0.000 0.286 154 K C -0.453 176.040 176.600 -0.178 0.000 1.072 154 K CA 0.094 56.309 56.287 -0.120 0.000 0.913 154 K CB 1.074 33.518 32.500 -0.093 0.000 1.067 154 K HN 0.155 nan 8.250 nan 0.000 0.479 155 I N 1.925 122.378 120.570 -0.196 0.000 2.533 155 I HA 0.192 4.381 4.170 0.031 0.000 0.290 155 I C -0.575 175.413 176.117 -0.214 0.000 1.056 155 I CA -0.752 60.416 61.300 -0.221 0.000 1.057 155 I CB 2.466 40.353 38.000 -0.187 0.000 1.240 155 I HN 0.450 nan 8.210 nan 0.000 0.423 156 T N 6.312 120.704 114.554 -0.269 0.000 2.812 156 T HA 0.462 4.830 4.350 0.031 0.000 0.282 156 T C -0.706 173.993 174.700 -0.002 0.000 0.990 156 T CA -0.425 61.592 62.100 -0.138 0.000 0.960 156 T CB 1.741 70.466 68.868 -0.238 0.000 0.948 156 T HN 0.205 nan 8.240 nan 0.000 0.438 157 L N 5.072 126.344 121.223 0.081 0.000 2.275 157 L HA 0.643 5.002 4.340 0.031 0.000 0.288 157 L C -0.891 176.095 176.870 0.193 0.000 1.046 157 L CA -0.404 54.499 54.840 0.106 0.000 0.805 157 L CB 0.906 43.005 42.059 0.068 0.000 1.193 157 L HN 0.447 nan 8.230 nan 0.000 0.426 158 V N 5.405 125.429 119.914 0.182 0.000 2.409 158 V HA 0.908 5.047 4.120 0.031 0.000 0.291 158 V C 0.159 176.328 176.094 0.125 0.000 1.020 158 V CA -0.238 62.174 62.300 0.186 0.000 0.848 158 V CB 0.767 32.691 31.823 0.170 0.000 0.990 158 V HN 1.002 nan 8.190 nan 0.000 0.430 159 A N 3.327 126.216 122.820 0.115 0.000 2.485 159 A HA 0.863 5.201 4.320 0.031 0.000 0.292 159 A C 0.017 177.643 177.584 0.069 0.000 1.147 159 A CA -0.466 51.620 52.037 0.082 0.000 0.750 159 A CB 1.723 20.766 19.000 0.072 0.000 1.331 159 A HN 0.664 nan 8.150 nan 0.000 0.419 160 L N 0.362 121.614 121.223 0.048 0.000 2.116 160 L HA 0.454 4.813 4.340 0.031 0.000 0.200 160 L C 0.226 177.119 176.870 0.038 0.000 1.084 160 L CA 1.459 56.317 54.840 0.030 0.000 0.766 160 L CB -0.110 41.950 42.059 0.001 0.000 0.930 160 L HN 0.616 nan 8.230 nan 0.000 0.453 161 I N -0.058 120.539 120.570 0.044 0.000 2.509 161 I HA 0.565 4.754 4.170 0.031 0.000 0.293 161 I C -0.610 175.537 176.117 0.050 0.000 1.020 161 I CA -0.718 60.610 61.300 0.047 0.000 1.088 161 I CB 1.730 39.761 38.000 0.052 0.000 1.267 161 I HN 0.124 nan 8.210 nan 0.000 0.430 162 A N 4.090 126.936 122.820 0.044 0.000 2.384 162 A HA 0.943 5.282 4.320 0.031 0.000 0.312 162 A C -0.730 176.874 177.584 0.033 0.000 1.113 162 A CA -0.617 51.443 52.037 0.038 0.000 0.779 162 A CB 1.706 20.726 19.000 0.033 0.000 1.307 162 A HN 0.794 nan 8.150 nan 0.000 0.436 163 A N 1.650 124.486 122.820 0.027 0.000 2.312 163 A HA 0.740 5.079 4.320 0.031 0.000 0.328 163 A C -1.964 175.623 177.584 0.005 0.000 1.158 163 A CA -1.785 50.263 52.037 0.018 0.000 0.821 163 A CB 0.473 19.484 19.000 0.019 0.000 1.170 163 A HN 0.473 nan 8.150 nan 0.000 0.490 164 P HA -0.277 nan 4.420 nan 0.000 0.215 164 P C 1.286 178.567 177.300 -0.031 0.000 1.163 164 P CA 2.180 65.265 63.100 -0.026 0.000 0.894 164 P CB 0.084 31.751 31.700 -0.055 0.000 0.791 165 E N -0.904 119.278 120.200 -0.030 0.000 2.085 165 E HA -0.174 4.195 4.350 0.031 0.000 0.194 165 E C 2.290 178.879 176.600 -0.019 0.000 0.994 165 E CA 1.723 58.106 56.400 -0.029 0.000 0.801 165 E CB -1.653 28.030 29.700 -0.027 0.000 0.743 165 E HN 0.221 nan 8.360 nan 0.000 0.453 166 G N 1.658 110.452 108.800 -0.009 0.000 2.418 166 G HA2 -0.225 3.753 3.960 0.031 0.000 0.217 166 G HA3 -0.225 3.753 3.960 0.031 0.000 0.217 166 G C 1.798 176.700 174.900 0.003 0.000 1.158 166 G CA 1.137 46.236 45.100 -0.001 0.000 0.771 166 G HN 0.218 nan 8.290 nan 0.000 0.545 167 V N 0.897 120.812 119.914 0.002 0.000 2.295 167 V HA -0.179 3.960 4.120 0.031 0.000 0.246 167 V C 2.616 178.710 176.094 -0.001 0.000 1.049 167 V CA 2.318 64.620 62.300 0.004 0.000 1.024 167 V CB -0.366 31.460 31.823 0.005 0.000 0.648 167 V HN 0.654 nan 8.190 nan 0.000 0.447 168 E N 0.486 120.679 120.200 -0.012 0.000 2.077 168 E HA -0.221 4.148 4.350 0.031 0.000 0.193 168 E C 2.177 178.765 176.600 -0.021 0.000 0.989 168 E CA 1.433 57.822 56.400 -0.019 0.000 0.800 168 E CB -0.246 29.433 29.700 -0.034 0.000 0.746 168 E HN 0.545 nan 8.360 nan 0.000 0.452 169 A N 0.660 123.468 122.820 -0.021 0.000 1.902 169 A HA -0.115 4.224 4.320 0.031 0.000 0.217 169 A C 2.424 179.994 177.584 -0.024 0.000 1.181 169 A CA 1.449 53.470 52.037 -0.027 0.000 0.623 169 A CB -0.672 18.315 19.000 -0.022 0.000 0.818 169 A HN 0.231 nan 8.150 nan 0.000 0.443 170 V N 0.166 120.083 119.914 0.004 0.000 2.343 170 V HA -0.270 3.869 4.120 0.031 0.000 0.247 170 V C 2.533 178.643 176.094 0.028 0.000 1.051 170 V CA 2.316 64.639 62.300 0.039 0.000 1.036 170 V CB -0.709 31.149 31.823 0.059 0.000 0.654 170 V HN 0.800 nan 8.190 nan 0.000 0.451 171 E N 0.233 120.438 120.200 0.008 0.000 2.106 171 E HA -0.244 4.125 4.350 0.031 0.000 0.192 171 E C 2.241 178.828 176.600 -0.022 0.000 0.984 171 E CA 1.180 57.582 56.400 0.002 0.000 0.806 171 E CB -0.034 29.666 29.700 -0.001 0.000 0.750 171 E HN 0.565 nan 8.360 nan 0.000 0.458 172 K N 0.239 120.613 120.400 -0.042 0.000 2.063 172 K HA -0.190 4.149 4.320 0.031 0.000 0.208 172 K C 2.181 178.709 176.600 -0.119 0.000 1.048 172 K CA 1.536 57.783 56.287 -0.066 0.000 0.928 172 K CB -0.009 32.453 32.500 -0.064 0.000 0.713 172 K HN -0.111 nan 8.250 nan 0.000 0.442 173 K N -0.279 120.010 120.400 -0.185 0.000 2.099 173 K HA -0.004 4.335 4.320 0.031 0.000 0.203 173 K C -0.187 176.125 176.600 -0.481 0.000 1.047 173 K CA 1.175 57.212 56.287 -0.416 0.000 0.963 173 K CB 0.340 32.479 32.500 -0.601 0.000 0.759 173 K HN -0.016 nan 8.250 nan 0.000 0.451 174 Y N 1.575 121.864 120.300 -0.019 0.000 2.748 174 Y HA 0.208 4.776 4.550 0.030 0.000 0.359 174 Y C 0.219 176.104 175.900 -0.026 0.000 1.030 174 Y CA -1.029 57.057 58.100 -0.022 0.000 1.169 174 Y CB 0.635 39.081 38.460 -0.024 0.000 1.127 174 Y HN 0.232 nan 8.280 nan 0.000 0.644 175 E N -1.394 118.860 120.200 0.089 0.000 2.333 175 E HA -0.178 4.191 4.350 0.031 0.000 0.198 175 E C 0.126 176.745 176.600 0.032 0.000 1.007 175 E CA 1.568 57.992 56.400 0.041 0.000 0.845 175 E CB 0.198 29.909 29.700 0.019 0.000 0.766 175 E HN 0.351 nan 8.360 nan 0.000 0.507 176 D N 0.747 121.173 120.400 0.043 0.000 2.349 176 D HA 0.082 4.741 4.640 0.031 0.000 0.214 176 D C -0.321 175.968 176.300 -0.019 0.000 1.063 176 D CA 0.060 54.062 54.000 0.003 0.000 0.847 176 D CB 0.802 41.599 40.800 -0.005 0.000 0.933 176 D HN 0.016 nan 8.370 nan 0.000 0.513 177 V N 2.496 122.412 119.914 0.004 0.000 2.408 177 V HA 0.072 4.211 4.120 0.031 0.000 0.267 177 V C 0.655 176.733 176.094 -0.026 0.000 1.047 177 V CA -0.444 61.843 62.300 -0.022 0.000 0.937 177 V CB 1.280 33.102 31.823 -0.001 0.000 0.999 177 V HN -0.165 nan 8.190 nan 0.000 0.472 178 K N 5.249 125.623 120.400 -0.043 0.000 2.185 178 K HA 0.582 4.921 4.320 0.031 0.000 0.271 178 K C -0.561 176.024 176.600 -0.024 0.000 1.013 178 K CA -0.239 56.013 56.287 -0.059 0.000 0.943 178 K CB 1.795 34.272 32.500 -0.038 0.000 0.998 178 K HN 0.514 nan 8.250 nan 0.000 0.468 179 I N 3.147 123.639 120.570 -0.130 0.000 2.447 179 I HA 0.217 4.406 4.170 0.031 0.000 0.287 179 I C -0.982 175.019 176.117 -0.194 0.000 1.023 179 I CA -0.918 60.348 61.300 -0.057 0.000 1.083 179 I CB 1.034 39.015 38.000 -0.032 0.000 1.245 179 I HN 0.374 nan 8.210 nan 0.000 0.434 180 Y N 5.897 126.229 120.300 0.053 0.000 2.331 180 Y HA 0.601 5.159 4.550 0.013 0.000 0.338 180 Y C 0.165 176.099 175.900 0.056 0.000 0.992 180 Y CA -0.748 57.390 58.100 0.063 0.000 1.121 180 Y CB 1.856 40.369 38.460 0.088 0.000 1.184 180 Y HN 0.345 nan 8.280 nan 0.000 0.469 181 V N -0.490 119.510 119.914 0.144 0.000 3.130 181 V HA 0.871 5.010 4.120 0.031 0.000 0.310 181 V C 0.180 176.331 176.094 0.095 0.000 1.158 181 V CA -0.597 61.764 62.300 0.102 0.000 1.029 181 V CB 1.657 33.518 31.823 0.063 0.000 1.057 181 V HN 0.723 nan 8.190 nan 0.000 0.436 182 A N 1.407 124.270 122.820 0.072 0.000 2.072 182 A HA 0.859 5.198 4.320 0.031 0.000 0.216 182 A C 1.118 178.732 177.584 0.051 0.000 1.156 182 A CA 0.966 53.039 52.037 0.060 0.000 0.701 182 A CB -0.303 18.720 19.000 0.039 0.000 0.816 182 A HN 2.378 nan 8.150 nan 0.000 0.458 183 A N -1.395 121.452 122.820 0.045 0.000 2.594 183 A HA 0.568 4.907 4.320 0.031 0.000 0.296 183 A C -1.630 175.977 177.584 0.038 0.000 1.061 183 A CA -0.469 51.591 52.037 0.040 0.000 0.689 183 A CB 0.607 19.628 19.000 0.035 0.000 1.280 183 A HN 0.703 nan 8.150 nan 0.000 0.406 184 L N 1.779 123.023 121.223 0.036 0.000 2.280 184 L HA 0.658 5.017 4.340 0.031 0.000 0.287 184 L C -0.644 176.246 176.870 0.034 0.000 1.023 184 L CA -0.005 54.856 54.840 0.034 0.000 0.819 184 L CB 0.833 42.913 42.059 0.036 0.000 1.212 184 L HN 0.732 nan 8.230 nan 0.000 0.420 185 D N 1.979 122.399 120.400 0.033 0.000 2.511 185 D HA 0.261 4.920 4.640 0.031 0.000 0.276 185 D C 0.822 177.138 176.300 0.027 0.000 1.220 185 D CA -0.249 53.771 54.000 0.032 0.000 1.077 185 D CB 0.794 41.617 40.800 0.039 0.000 1.126 185 D HN 0.616 nan 8.370 nan 0.000 0.583 186 E N -0.317 119.898 120.200 0.025 0.000 2.075 186 E HA 0.086 4.455 4.350 0.031 0.000 0.190 186 E C 0.503 177.109 176.600 0.010 0.000 0.969 186 E CA 0.493 56.904 56.400 0.017 0.000 0.815 186 E CB 0.571 30.282 29.700 0.018 0.000 0.776 186 E HN 0.342 nan 8.360 nan 0.000 0.457 187 R N -0.593 119.917 120.500 0.017 0.000 2.855 187 R HA 0.378 4.737 4.340 0.031 0.000 0.274 187 R C -1.624 174.692 176.300 0.026 0.000 0.997 187 R CA -0.769 55.338 56.100 0.012 0.000 0.856 187 R CB 0.448 30.751 30.300 0.005 0.000 1.378 187 R HN -0.091 nan 8.270 nan 0.000 0.462 188 L N 1.803 123.038 121.223 0.021 0.000 2.331 188 L HA 0.465 4.824 4.340 0.031 0.000 0.275 188 L C -0.117 176.776 176.870 0.038 0.000 1.022 188 L CA -1.255 53.606 54.840 0.036 0.000 0.812 188 L CB 1.616 43.684 42.059 0.015 0.000 1.257 188 L HN 0.768 nan 8.230 nan 0.000 0.435 189 N N -0.124 118.620 118.700 0.073 0.000 2.364 189 N HA 0.025 4.784 4.740 0.031 0.000 0.264 189 N C 0.226 175.748 175.510 0.019 0.000 1.263 189 N CA -0.407 52.679 53.050 0.059 0.000 0.959 189 N CB 0.337 38.890 38.487 0.110 0.000 1.204 189 N HN 0.443 nan 8.380 nan 0.000 0.550 190 D N -1.552 118.822 120.400 -0.043 0.000 2.265 190 D HA -0.127 4.532 4.640 0.031 0.000 0.208 190 D C 0.575 176.760 176.300 -0.193 0.000 0.977 190 D CA 1.481 55.392 54.000 -0.147 0.000 0.871 190 D CB -0.297 40.358 40.800 -0.241 0.000 0.925 190 D HN 0.664 nan 8.370 nan 0.000 0.485 191 H N -1.731 117.375 119.070 0.059 0.000 2.549 191 H HA 0.344 4.919 4.556 0.031 0.000 0.279 191 H C 1.252 176.521 175.328 -0.099 0.000 1.018 191 H CA 0.184 56.252 56.048 0.033 0.000 1.175 191 H CB 0.727 30.577 29.762 0.147 0.000 1.485 191 H HN 0.129 nan 8.280 nan 0.000 0.543 192 G N 0.069 108.875 108.800 0.010 0.000 2.132 192 G HA2 -0.301 3.678 3.960 0.031 0.000 0.234 192 G HA3 -0.301 3.678 3.960 0.031 0.000 0.234 192 G C -0.508 174.295 174.900 -0.162 0.000 0.989 192 G CA -0.350 44.693 45.100 -0.096 0.000 0.676 192 G HN 0.295 nan 8.290 nan 0.000 0.522 193 Y N -0.058 120.279 120.300 0.063 0.000 2.310 193 Y HA 0.616 5.184 4.550 0.031 0.000 0.326 193 Y C 1.437 177.360 175.900 0.038 0.000 1.151 193 Y CA -0.949 57.182 58.100 0.051 0.000 1.195 193 Y CB 0.736 39.231 38.460 0.058 0.000 1.210 193 Y HN 0.156 nan 8.280 nan 0.000 0.483 194 I N 4.515 125.213 120.570 0.215 0.000 2.556 194 I HA 0.086 4.275 4.170 0.031 0.000 0.284 194 I C -0.324 175.863 176.117 0.117 0.000 1.114 194 I CA 0.427 61.804 61.300 0.128 0.000 1.418 194 I CB 0.158 38.221 38.000 0.105 0.000 1.394 194 I HN 0.354 nan 8.210 nan 0.000 0.552 195 I N 8.569 129.187 120.570 0.080 0.000 2.377 195 I HA 0.263 4.452 4.170 0.031 0.000 0.293 195 I C -1.444 174.700 176.117 0.044 0.000 0.987 195 I CA -1.630 59.705 61.300 0.058 0.000 1.185 195 I CB 1.975 40.003 38.000 0.047 0.000 1.341 195 I HN 0.428 nan 8.210 nan 0.000 0.455 196 P HA 0.022 nan 4.420 nan 0.000 0.231 196 P C 0.974 178.300 177.300 0.042 0.000 1.168 196 P CA 0.789 63.910 63.100 0.034 0.000 0.779 196 P CB 0.384 32.099 31.700 0.025 0.000 0.844 197 G N 1.748 110.581 108.800 0.054 0.000 2.627 197 G HA2 -0.243 3.736 3.960 0.031 0.000 0.312 197 G HA3 -0.243 3.736 3.960 0.031 0.000 0.312 197 G C 0.169 175.110 174.900 0.068 0.000 1.299 197 G CA 1.069 46.212 45.100 0.071 0.000 0.989 197 G HN 0.477 nan 8.290 nan 0.000 0.547 198 L N -2.723 118.550 121.223 0.084 0.000 3.794 198 L HA 0.681 5.040 4.340 0.031 0.000 0.364 198 L C 1.049 177.947 176.870 0.047 0.000 1.297 198 L CA 0.861 55.758 54.840 0.095 0.000 1.130 198 L CB 0.078 42.248 42.059 0.185 0.000 1.442 198 L HN 2.718 nan 8.230 nan 0.000 0.616 199 G N 0.112 108.899 108.800 -0.021 0.000 2.481 199 G HA2 -0.187 3.792 3.960 0.031 0.000 0.230 199 G HA3 -0.187 3.792 3.960 0.031 0.000 0.230 199 G C -1.192 173.670 174.900 -0.064 0.000 1.210 199 G CA 0.147 45.150 45.100 -0.162 0.000 0.936 199 G HN 0.448 nan 8.290 nan 0.000 0.583 200 D N 1.580 121.940 120.400 -0.068 0.000 2.359 200 D HA 0.620 5.279 4.640 0.031 0.000 0.230 200 D C 1.338 177.684 176.300 0.075 0.000 1.118 200 D CA 0.656 54.732 54.000 0.127 0.000 0.844 200 D CB 1.069 41.933 40.800 0.107 0.000 1.059 200 D HN 0.797 nan 8.370 nan 0.000 0.493 201 A N 3.684 126.603 122.820 0.165 0.000 1.855 201 A HA -0.040 4.299 4.320 0.031 0.000 0.215 201 A C 2.018 179.672 177.584 0.117 0.000 1.191 201 A CA 1.746 53.909 52.037 0.211 0.000 0.613 201 A CB -0.887 18.253 19.000 0.234 0.000 0.829 201 A HN 0.626 nan 8.150 nan 0.000 0.442 202 G N -0.145 108.731 108.800 0.127 0.000 2.476 202 G HA2 -0.303 3.676 3.960 0.031 0.000 0.218 202 G HA3 -0.303 3.676 3.960 0.031 0.000 0.218 202 G C 1.143 176.105 174.900 0.104 0.000 1.164 202 G CA 1.405 46.596 45.100 0.152 0.000 0.768 202 G HN 0.457 nan 8.290 nan 0.000 0.560 203 D N 0.145 120.585 120.400 0.067 0.000 2.144 203 D HA -0.024 4.635 4.640 0.031 0.000 0.200 203 D C 2.699 178.938 176.300 -0.101 0.000 0.978 203 D CA 0.545 54.558 54.000 0.022 0.000 0.833 203 D CB -0.185 40.617 40.800 0.003 0.000 0.961 203 D HN 0.269 nan 8.370 nan 0.000 0.470 204 R N -0.134 120.215 120.500 -0.251 0.000 2.148 204 R HA 0.085 4.444 4.340 0.031 0.000 0.223 204 R C 2.286 178.299 176.300 -0.478 0.000 1.088 204 R CA 0.306 56.071 56.100 -0.558 0.000 0.985 204 R CB -0.050 29.534 30.300 -1.194 0.000 0.880 204 R HN 0.238 nan 8.270 nan 0.000 0.451 205 L N -0.897 120.146 121.223 -0.299 0.000 2.131 205 L HA -0.041 4.318 4.340 0.031 0.000 0.206 205 L C 1.129 177.725 176.870 -0.456 0.000 1.087 205 L CA 1.117 55.725 54.840 -0.387 0.000 0.767 205 L CB 0.028 41.558 42.059 -0.881 0.000 0.917 205 L HN 0.104 nan 8.230 nan 0.000 0.441 206 F N -1.748 118.226 119.950 0.041 0.000 2.728 206 F HA 0.305 4.851 4.527 0.031 0.000 0.314 206 F C 0.934 176.736 175.800 0.004 0.000 1.094 206 F CA -0.667 57.350 58.000 0.030 0.000 1.217 206 F CB 0.068 39.090 39.000 0.037 0.000 1.056 206 F HN -0.131 nan 8.300 nan 0.000 0.577 207 R N 1.866 122.426 120.500 0.100 0.000 3.332 207 R HA -0.143 4.216 4.340 0.031 0.000 0.263 207 R C -0.712 175.624 176.300 0.060 0.000 1.053 207 R CA 0.784 56.911 56.100 0.044 0.000 0.705 207 R CB -1.731 28.591 30.300 0.037 0.000 1.166 207 R HN 0.402 nan 8.270 nan 0.000 0.427 208 T N -2.104 112.495 114.554 0.076 0.000 2.952 208 T HA 0.700 5.069 4.350 0.031 0.000 0.286 208 T C 0.178 174.898 174.700 0.033 0.000 1.024 208 T CA -0.976 61.161 62.100 0.062 0.000 1.029 208 T CB 2.676 71.604 68.868 0.099 0.000 1.094 208 T HN 0.224 nan 8.240 nan 0.000 0.515 209 K N 0.000 120.414 120.400 0.024 0.000 2.780 209 K HA 0.000 4.339 4.320 0.031 0.000 0.191 209 K CA 0.000 56.294 56.287 0.011 0.000 0.838 209 K CB 0.000 32.500 32.500 0.001 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543