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 3mia_1_B DATA FIRST_RESID 7 DATA SEQUENCE NNNKRWYFTR EQLENSPSRR FGVDPDKELS YRQQAANLLQ DMGQRLNVSQ DATA SEQUENCE LTINTAIVYM HRFYMIQSFT QFPGNSVAPA ALFLAAKVEE QPKKLEHVIK DATA SEQUENCE VAHTCLHPQE SLPDTRSEAY LQQVQDLVIL ESIILQTLGF ELTIDHPHTH DATA SEQUENCE VVKCTQLVRA SKDLAQTSYF MATNSLHLTT FSLQYTPPVV ACVCIHLACK DATA SEQUENCE WSNWEIPVST DGKHWWEYVD ATVTLELLDE LTHEFLQILE KTPNRLXXXX DATA SEQUENCE XXXXC 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.466 175.510 -0.073 0.000 1.280 7 N CA 0.000 53.011 53.050 -0.066 0.000 0.885 7 N CB 0.000 38.444 38.487 -0.071 0.000 1.341 8 N N 0.658 119.335 118.700 -0.039 0.000 2.171 8 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 8 N C 1.023 176.545 175.510 0.020 0.000 1.021 8 N CA 0.993 54.033 53.050 -0.018 0.000 0.854 8 N CB 0.027 38.519 38.487 0.008 0.000 0.994 8 N HN 0.299 nan 8.380 nan 0.000 0.426 9 N N -0.072 118.646 118.700 0.031 0.000 2.376 9 N HA -0.010 4.730 4.740 -0.000 0.000 0.177 9 N C 0.818 176.399 175.510 0.118 0.000 1.024 9 N CA 0.491 53.590 53.050 0.081 0.000 0.893 9 N CB 0.270 38.780 38.487 0.038 0.000 0.980 9 N HN 0.137 nan 8.380 nan 0.000 0.439 10 K N 0.870 121.286 120.400 0.026 0.000 2.404 10 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 10 K C 1.610 178.133 176.600 -0.129 0.000 1.023 10 K CA -0.164 56.130 56.287 0.012 0.000 1.094 10 K CB 0.333 32.796 32.500 -0.061 0.000 0.841 10 K HN 0.123 nan 8.250 nan 0.000 0.523 11 R N 0.191 120.576 120.500 -0.192 0.000 2.083 11 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 11 R C 0.242 176.022 176.300 -0.867 0.000 1.137 11 R CA 1.533 57.328 56.100 -0.507 0.000 0.951 11 R CB 0.039 30.015 30.300 -0.540 0.000 0.851 11 R HN 0.185 nan 8.270 nan 0.000 0.434 12 W N -0.155 120.922 121.300 -0.370 0.000 2.824 12 W HA 0.295 4.955 4.660 0.000 0.000 0.435 12 W C -1.142 174.712 176.519 -1.108 0.000 0.765 12 W CA -0.632 56.347 57.345 -0.610 0.000 2.346 12 W CB 0.251 29.508 29.460 -0.338 0.000 1.275 12 W HN -0.019 nan 8.180 nan 0.000 0.831 13 Y N 0.346 120.194 120.300 -0.754 0.000 2.421 13 Y HA 0.523 5.073 4.550 0.000 0.000 0.339 13 Y C -0.477 174.940 175.900 -0.805 0.000 0.996 13 Y CA -1.777 56.017 58.100 -0.510 0.000 1.046 13 Y CB 1.193 39.497 38.460 -0.259 0.000 1.226 13 Y HN -0.223 nan 8.280 nan 0.000 0.445 14 F N -0.126 119.850 119.950 0.043 0.000 2.593 14 F HA 0.637 5.164 4.527 0.000 0.000 0.320 14 F C 0.322 176.112 175.800 -0.017 0.000 1.060 14 F CA -1.272 56.728 58.000 0.001 0.000 0.940 14 F CB 1.777 40.773 39.000 -0.007 0.000 1.268 14 F HN 0.370 nan 8.300 nan 0.000 0.475 15 T N -1.713 112.952 114.554 0.185 0.000 2.882 15 T HA 0.297 4.647 4.350 -0.000 0.000 0.287 15 T C 1.165 175.922 174.700 0.095 0.000 1.014 15 T CA -0.785 61.371 62.100 0.094 0.000 1.049 15 T CB 1.112 70.020 68.868 0.067 0.000 1.001 15 T HN 0.556 nan 8.240 nan 0.000 0.525 16 R N 0.854 121.395 120.500 0.069 0.000 2.170 16 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 16 R C 1.920 178.252 176.300 0.053 0.000 1.145 16 R CA 1.610 57.749 56.100 0.066 0.000 0.984 16 R CB -0.426 29.914 30.300 0.067 0.000 0.869 16 R HN 0.768 nan 8.270 nan 0.000 0.455 17 E N 0.447 120.677 120.200 0.050 0.000 2.076 17 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 17 E C 2.038 178.658 176.600 0.033 0.000 0.979 17 E CA 0.839 57.262 56.400 0.037 0.000 0.807 17 E CB -0.172 29.547 29.700 0.033 0.000 0.761 17 E HN 0.374 nan 8.360 nan 0.000 0.454 18 Q N 0.251 120.083 119.800 0.054 0.000 2.124 18 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 18 Q C 2.163 178.144 176.000 -0.031 0.000 0.977 18 Q CA 0.913 56.741 55.803 0.042 0.000 0.850 18 Q CB -0.154 28.676 28.738 0.154 0.000 0.901 18 Q HN 0.288 nan 8.270 nan 0.000 0.429 19 L N 0.409 121.628 121.223 -0.006 0.000 2.201 19 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 19 L C 2.357 179.221 176.870 -0.009 0.000 1.105 19 L CA 0.854 55.672 54.840 -0.036 0.000 0.775 19 L CB -0.175 41.894 42.059 0.017 0.000 0.913 19 L HN 0.225 nan 8.230 nan 0.000 0.440 20 E N 0.636 120.841 120.200 0.008 0.000 2.051 20 E HA -0.175 4.175 4.350 -0.000 0.000 0.189 20 E C 1.449 178.055 176.600 0.009 0.000 0.979 20 E CA 0.781 57.190 56.400 0.015 0.000 0.803 20 E CB -0.008 29.704 29.700 0.019 0.000 0.761 20 E HN 0.168 nan 8.360 nan 0.000 0.451 21 N N 1.383 120.082 118.700 -0.002 0.000 3.259 21 N HA 0.012 4.752 4.740 -0.000 0.000 0.308 21 N C -0.868 174.630 175.510 -0.020 0.000 1.334 21 N CA 0.220 53.264 53.050 -0.008 0.000 1.202 21 N CB -0.252 38.229 38.487 -0.010 0.000 1.485 21 N HN 0.230 nan 8.380 nan 0.000 0.549 22 S N -0.007 115.689 115.700 -0.007 0.000 2.626 22 S HA 0.332 4.802 4.470 -0.000 0.000 0.257 22 S C -1.603 173.016 174.600 0.031 0.000 1.288 22 S CA -0.847 57.348 58.200 -0.008 0.000 0.980 22 S CB 0.883 64.102 63.200 0.031 0.000 0.975 22 S HN 0.109 nan 8.310 nan 0.000 0.577 23 P HA 0.140 nan 4.420 nan 0.000 0.222 23 P C 1.261 178.721 177.300 0.267 0.000 1.153 23 P CA 0.698 63.877 63.100 0.132 0.000 0.798 23 P CB -0.036 31.725 31.700 0.102 0.000 0.796 24 S N -0.648 115.194 115.700 0.237 0.000 2.428 24 S HA -0.070 4.400 4.470 -0.000 0.000 0.230 24 S C 1.997 176.746 174.600 0.249 0.000 1.014 24 S CA 0.771 59.151 58.200 0.300 0.000 0.957 24 S CB -0.409 63.003 63.200 0.353 0.000 0.784 24 S HN -0.015 nan 8.310 nan 0.000 0.499 25 R N 2.095 122.690 120.500 0.158 0.000 2.090 25 R HA 0.165 4.505 4.340 -0.000 0.000 0.228 25 R C 2.056 178.379 176.300 0.038 0.000 1.110 25 R CA 1.172 57.328 56.100 0.093 0.000 0.973 25 R CB -0.400 29.931 30.300 0.053 0.000 0.869 25 R HN 0.223 nan 8.270 nan 0.000 0.440 26 R N -1.016 119.472 120.500 -0.020 0.000 2.357 26 R HA -0.058 4.282 4.340 -0.000 0.000 0.202 26 R C -0.123 175.914 176.300 -0.438 0.000 1.047 26 R CA 0.748 56.713 56.100 -0.224 0.000 1.034 26 R CB 0.013 30.128 30.300 -0.308 0.000 0.875 26 R HN 0.146 nan 8.270 nan 0.000 0.473 27 F N -0.674 119.299 119.950 0.037 0.000 2.881 27 F HA 0.333 4.860 4.527 0.000 0.000 0.343 27 F C 1.176 176.999 175.800 0.038 0.000 1.233 27 F CA 0.115 58.136 58.000 0.034 0.000 1.262 27 F CB 1.240 40.264 39.000 0.039 0.000 0.980 27 F HN 0.135 nan 8.300 nan 0.000 0.506 28 G N 0.218 109.089 108.800 0.119 0.000 2.196 28 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.268 28 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.268 28 G C 0.240 175.208 174.900 0.113 0.000 0.975 28 G CA 0.343 45.501 45.100 0.096 0.000 0.648 28 G HN 0.207 nan 8.290 nan 0.000 0.538 29 V N 0.755 120.761 119.914 0.154 0.000 2.686 29 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 29 V C 0.663 176.832 176.094 0.125 0.000 1.055 29 V CA -0.238 62.162 62.300 0.166 0.000 1.050 29 V CB 1.387 33.353 31.823 0.240 0.000 0.984 29 V HN 0.293 nan 8.190 nan 0.000 0.482 30 D N 4.814 125.271 120.400 0.096 0.000 2.283 30 D HA 0.299 4.939 4.640 -0.000 0.000 0.248 30 D C -1.546 174.776 176.300 0.037 0.000 1.072 30 D CA -1.281 52.749 54.000 0.050 0.000 0.929 30 D CB 1.386 42.198 40.800 0.019 0.000 1.182 30 D HN 0.252 nan 8.370 nan 0.000 0.433 31 P HA -0.179 nan 4.420 nan 0.000 0.213 31 P C 0.471 177.758 177.300 -0.022 0.000 1.176 31 P CA 1.335 64.444 63.100 0.016 0.000 0.919 31 P CB 0.187 31.894 31.700 0.011 0.000 0.791 32 D N -1.221 119.150 120.400 -0.048 0.000 2.348 32 D HA -0.091 4.549 4.640 -0.000 0.000 0.216 32 D C 1.726 177.913 176.300 -0.189 0.000 0.970 32 D CA 0.849 54.794 54.000 -0.093 0.000 0.889 32 D CB -0.096 40.659 40.800 -0.074 0.000 0.912 32 D HN 0.291 nan 8.370 nan 0.000 0.524 33 K N 0.843 121.129 120.400 -0.191 0.000 1.991 33 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 33 K C 2.039 178.231 176.600 -0.681 0.000 1.045 33 K CA 0.653 56.708 56.287 -0.386 0.000 0.937 33 K CB 0.042 32.468 32.500 -0.123 0.000 0.720 33 K HN 0.028 nan 8.250 nan 0.000 0.438 34 E N 1.118 121.204 120.200 -0.190 0.000 2.026 34 E HA -0.248 4.102 4.350 -0.000 0.000 0.206 34 E C 1.931 178.434 176.600 -0.162 0.000 1.028 34 E CA 1.654 58.061 56.400 0.012 0.000 0.845 34 E CB -0.195 29.625 29.700 0.199 0.000 0.772 34 E HN 0.157 nan 8.360 nan 0.000 0.462 35 L N 0.677 121.854 121.223 -0.077 0.000 2.230 35 L HA -0.302 4.038 4.340 -0.000 0.000 0.217 35 L C 2.540 179.330 176.870 -0.134 0.000 1.090 35 L CA 1.285 56.093 54.840 -0.053 0.000 0.771 35 L CB -0.371 41.662 42.059 -0.044 0.000 0.892 35 L HN 0.140 nan 8.230 nan 0.000 0.438 36 S N -2.001 113.507 115.700 -0.321 0.000 2.388 36 S HA -0.068 4.402 4.470 -0.000 0.000 0.223 36 S C 1.777 176.174 174.600 -0.338 0.000 1.034 36 S CA 0.490 58.491 58.200 -0.332 0.000 0.963 36 S CB -0.227 62.716 63.200 -0.427 0.000 0.827 36 S HN 0.314 nan 8.310 nan 0.000 0.481 37 Y N 2.508 122.583 120.300 -0.375 0.000 2.165 37 Y HA -0.063 4.486 4.550 -0.000 0.000 0.286 37 Y C 2.486 178.200 175.900 -0.310 0.000 1.155 37 Y CA 0.603 58.347 58.100 -0.593 0.000 1.164 37 Y CB -0.616 36.866 38.460 -1.631 0.000 0.978 37 Y HN 0.112 nan 8.280 nan 0.000 0.513 38 R N 0.374 120.865 120.500 -0.016 0.000 2.097 38 R HA -0.248 4.092 4.340 -0.000 0.000 0.236 38 R C 2.084 178.398 176.300 0.022 0.000 1.135 38 R CA 2.180 58.338 56.100 0.097 0.000 0.934 38 R CB -0.820 29.573 30.300 0.154 0.000 0.846 38 R HN 0.510 nan 8.270 nan 0.000 0.431 39 Q N 0.382 120.202 119.800 0.033 0.000 2.167 39 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 39 Q C 2.224 178.262 176.000 0.064 0.000 0.970 39 Q CA 1.196 57.040 55.803 0.069 0.000 0.855 39 Q CB -0.051 28.728 28.738 0.069 0.000 0.911 39 Q HN 0.461 nan 8.270 nan 0.000 0.438 40 Q N 0.514 120.326 119.800 0.020 0.000 1.993 40 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 40 Q C 2.314 178.344 176.000 0.051 0.000 0.984 40 Q CA 1.334 57.154 55.803 0.028 0.000 0.837 40 Q CB -0.316 28.425 28.738 0.005 0.000 0.902 40 Q HN 0.417 nan 8.270 nan 0.000 0.423 41 A N 1.375 124.232 122.820 0.062 0.000 1.917 41 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 41 A C 2.317 179.922 177.584 0.035 0.000 1.182 41 A CA 1.922 54.007 52.037 0.081 0.000 0.633 41 A CB -0.957 18.137 19.000 0.156 0.000 0.819 41 A HN 0.437 nan 8.150 nan 0.000 0.448 42 A N -0.387 122.434 122.820 0.001 0.000 2.070 42 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 42 A C 1.908 179.507 177.584 0.026 0.000 1.159 42 A CA 2.060 54.049 52.037 -0.079 0.000 0.656 42 A CB -0.670 18.248 19.000 -0.136 0.000 0.800 42 A HN 0.656 nan 8.150 nan 0.000 0.453 43 N N -0.402 118.378 118.700 0.134 0.000 2.173 43 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 43 N C 1.586 177.159 175.510 0.105 0.000 1.025 43 N CA 1.247 54.405 53.050 0.180 0.000 0.852 43 N CB -0.329 38.233 38.487 0.125 0.000 0.998 43 N HN 0.245 nan 8.380 nan 0.000 0.427 44 L N 1.048 122.309 121.223 0.062 0.000 2.013 44 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 44 L C 1.855 178.745 176.870 0.033 0.000 1.073 44 L CA 1.614 56.477 54.840 0.038 0.000 0.753 44 L CB -1.069 41.008 42.059 0.029 0.000 0.890 44 L HN 0.312 nan 8.230 nan 0.000 0.432 45 L N -0.903 120.334 121.223 0.024 0.000 2.042 45 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 45 L C 2.608 179.489 176.870 0.019 0.000 1.076 45 L CA 1.571 56.413 54.840 0.003 0.000 0.749 45 L CB -0.597 41.440 42.059 -0.036 0.000 0.893 45 L HN 0.394 nan 8.230 nan 0.000 0.432 46 Q N -0.147 119.692 119.800 0.066 0.000 2.297 46 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 46 Q C 1.624 177.676 176.000 0.087 0.000 0.962 46 Q CA 1.332 57.207 55.803 0.121 0.000 0.879 46 Q CB 0.001 28.927 28.738 0.312 0.000 0.947 46 Q HN 0.347 nan 8.270 nan 0.000 0.462 47 D N -0.590 119.850 120.400 0.066 0.000 2.087 47 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 47 D C 1.740 178.055 176.300 0.025 0.000 0.980 47 D CA 1.506 55.531 54.000 0.042 0.000 0.849 47 D CB -0.128 40.691 40.800 0.031 0.000 1.001 47 D HN 0.295 nan 8.370 nan 0.000 0.452 48 M N 0.027 119.636 119.600 0.015 0.000 2.143 48 M HA -0.114 4.366 4.480 -0.000 0.000 0.258 48 M C 2.246 178.540 176.300 -0.009 0.000 1.071 48 M CA 1.826 57.126 55.300 -0.001 0.000 1.088 48 M CB -0.642 31.954 32.600 -0.006 0.000 1.360 48 M HN 0.087 nan 8.290 nan 0.000 0.404 49 G N -0.409 108.392 108.800 0.001 0.000 2.443 49 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 49 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 49 G C 1.479 176.384 174.900 0.009 0.000 1.131 49 G CA 0.389 45.488 45.100 -0.001 0.000 0.775 49 G HN 0.530 nan 8.290 nan 0.000 0.547 50 Q N -0.607 119.206 119.800 0.021 0.000 2.376 50 Q HA 0.117 4.457 4.340 -0.000 0.000 0.206 50 Q C 2.694 178.708 176.000 0.024 0.000 0.921 50 Q CA -0.169 55.650 55.803 0.027 0.000 0.911 50 Q CB 0.138 28.897 28.738 0.036 0.000 1.032 50 Q HN 0.259 nan 8.270 nan 0.000 0.510 51 R N 0.752 121.263 120.500 0.018 0.000 2.061 51 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 51 R C 2.116 178.433 176.300 0.029 0.000 1.140 51 R CA 1.055 57.170 56.100 0.025 0.000 0.940 51 R CB -0.688 29.624 30.300 0.020 0.000 0.839 51 R HN 0.260 nan 8.270 nan 0.000 0.429 52 L N 1.070 122.278 121.223 -0.025 0.000 2.551 52 L HA -0.017 4.323 4.340 -0.000 0.000 0.228 52 L C 0.326 177.191 176.870 -0.008 0.000 1.153 52 L CA 0.274 55.059 54.840 -0.092 0.000 0.851 52 L CB -0.724 41.195 42.059 -0.233 0.000 0.959 52 L HN 0.306 nan 8.230 nan 0.000 0.451 53 N N -0.115 118.594 118.700 0.014 0.000 2.754 53 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 53 N C -0.212 175.311 175.510 0.023 0.000 1.093 53 N CA 0.703 53.770 53.050 0.028 0.000 0.699 53 N CB -1.062 37.453 38.487 0.046 0.000 1.016 53 N HN 0.256 nan 8.380 nan 0.000 0.552 54 V N -0.931 118.988 119.914 0.008 0.000 2.583 54 V HA 0.630 4.750 4.120 -0.000 0.000 0.287 54 V C 1.224 177.327 176.094 0.015 0.000 1.051 54 V CA -0.293 62.013 62.300 0.009 0.000 1.010 54 V CB 1.223 33.045 31.823 -0.002 0.000 0.988 54 V HN 0.509 nan 8.190 nan 0.000 0.478 55 S N 2.795 118.506 115.700 0.018 0.000 2.555 55 S HA -0.100 4.370 4.470 -0.000 0.000 0.264 55 S C 0.992 175.602 174.600 0.016 0.000 1.378 55 S CA 1.047 59.261 58.200 0.023 0.000 0.996 55 S CB 0.294 63.508 63.200 0.023 0.000 0.869 55 S HN 1.060 nan 8.310 nan 0.000 0.546 56 Q N 0.172 119.992 119.800 0.034 0.000 2.079 56 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 56 Q C 1.887 177.849 176.000 -0.063 0.000 0.974 56 Q CA 1.705 57.523 55.803 0.026 0.000 0.840 56 Q CB -0.723 28.079 28.738 0.107 0.000 0.898 56 Q HN 0.760 nan 8.270 nan 0.000 0.430 57 L N 0.090 121.280 121.223 -0.054 0.000 2.081 57 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 57 L C 1.855 178.674 176.870 -0.085 0.000 1.080 57 L CA 2.413 57.198 54.840 -0.090 0.000 0.754 57 L CB -1.047 41.010 42.059 -0.004 0.000 0.893 57 L HN 0.264 nan 8.230 nan 0.000 0.433 58 T N -0.047 114.475 114.554 -0.053 0.000 2.821 58 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 58 T C 1.992 176.631 174.700 -0.102 0.000 1.046 58 T CA 1.469 63.533 62.100 -0.060 0.000 1.139 58 T CB -0.169 68.683 68.868 -0.026 0.000 0.871 58 T HN 0.241 nan 8.240 nan 0.000 0.454 59 I N 2.154 122.666 120.570 -0.097 0.000 2.163 59 I HA -0.132 4.038 4.170 -0.000 0.000 0.240 59 I C 2.237 178.244 176.117 -0.183 0.000 1.081 59 I CA 1.224 62.459 61.300 -0.107 0.000 1.353 59 I CB -1.040 36.928 38.000 -0.053 0.000 1.054 59 I HN 0.239 nan 8.210 nan 0.000 0.407 60 N N 0.816 119.351 118.700 -0.274 0.000 2.104 60 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 60 N C 1.827 177.156 175.510 -0.301 0.000 1.024 60 N CA 1.824 54.603 53.050 -0.453 0.000 0.853 60 N CB -0.725 37.144 38.487 -1.030 0.000 1.008 60 N HN 0.344 nan 8.380 nan 0.000 0.424 61 T N 1.087 115.530 114.554 -0.185 0.000 2.777 61 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 61 T C 2.004 176.343 174.700 -0.602 0.000 1.040 61 T CA 1.217 63.177 62.100 -0.234 0.000 1.141 61 T CB -0.316 68.398 68.868 -0.255 0.000 0.868 61 T HN 0.350 nan 8.240 nan 0.000 0.444 62 A N 1.090 123.664 122.820 -0.411 0.000 1.940 62 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 62 A C 2.253 179.727 177.584 -0.183 0.000 1.176 62 A CA 1.282 53.139 52.037 -0.299 0.000 0.631 62 A CB -0.761 18.154 19.000 -0.143 0.000 0.814 62 A HN 0.534 nan 8.150 nan 0.000 0.446 63 I N -0.713 119.766 120.570 -0.152 0.000 2.163 63 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 63 I C 2.301 178.451 176.117 0.055 0.000 1.081 63 I CA 1.052 62.310 61.300 -0.070 0.000 1.353 63 I CB -0.353 37.594 38.000 -0.089 0.000 1.054 63 I HN 0.136 nan 8.210 nan 0.000 0.407 64 V N 0.418 120.369 119.914 0.061 0.000 2.469 64 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 64 V C 2.325 178.493 176.094 0.124 0.000 1.064 64 V CA 1.721 64.098 62.300 0.128 0.000 1.066 64 V CB -0.814 31.064 31.823 0.092 0.000 0.667 64 V HN 0.322 nan 8.190 nan 0.000 0.461 65 Y N -1.309 118.957 120.300 -0.055 0.000 2.133 65 Y HA -0.187 4.363 4.550 -0.000 0.000 0.287 65 Y C 2.512 178.353 175.900 -0.098 0.000 1.134 65 Y CA 1.171 59.186 58.100 -0.143 0.000 1.133 65 Y CB -1.033 37.328 38.460 -0.165 0.000 0.987 65 Y HN 0.174 nan 8.280 nan 0.000 0.502 66 M N -0.012 119.649 119.600 0.101 0.000 2.163 66 M HA -0.308 4.172 4.480 -0.000 0.000 0.258 66 M C 2.080 178.479 176.300 0.166 0.000 1.071 66 M CA 2.104 57.448 55.300 0.074 0.000 1.093 66 M CB -1.131 31.482 32.600 0.023 0.000 1.285 66 M HN 0.337 nan 8.290 nan 0.000 0.420 67 H N -0.004 119.170 119.070 0.174 0.000 2.353 67 H HA -0.129 4.427 4.556 0.000 0.000 0.298 67 H C 2.250 177.664 175.328 0.144 0.000 1.103 67 H CA 2.063 58.220 56.048 0.181 0.000 1.293 67 H CB -0.282 29.558 29.762 0.130 0.000 1.372 67 H HN 0.505 nan 8.280 nan 0.000 0.501 68 R N -0.661 119.960 120.500 0.203 0.000 2.119 68 R HA -0.065 4.275 4.340 -0.000 0.000 0.222 68 R C 2.211 178.547 176.300 0.060 0.000 1.088 68 R CA 0.593 56.772 56.100 0.133 0.000 0.984 68 R CB -0.297 29.819 30.300 -0.308 0.000 0.884 68 R HN 0.167 nan 8.270 nan 0.000 0.447 69 F N 0.299 120.112 119.950 -0.227 0.000 2.216 69 F HA -0.184 4.343 4.527 0.000 0.000 0.300 69 F C 0.852 176.324 175.800 -0.546 0.000 1.085 69 F CA 1.280 59.014 58.000 -0.444 0.000 1.326 69 F CB 0.073 38.680 39.000 -0.655 0.000 1.027 69 F HN -0.051 nan 8.300 nan 0.000 0.497 70 Y N -0.531 119.689 120.300 -0.133 0.000 2.537 70 Y HA 0.138 4.688 4.550 -0.000 0.000 0.303 70 Y C 1.270 177.060 175.900 -0.183 0.000 1.176 70 Y CA -0.111 57.820 58.100 -0.280 0.000 1.273 70 Y CB -0.358 37.868 38.460 -0.389 0.000 1.110 70 Y HN 0.072 nan 8.280 nan 0.000 0.518 71 M N -1.160 118.401 119.600 -0.065 0.000 2.313 71 M HA 0.192 4.672 4.480 -0.000 0.000 0.273 71 M C 0.872 177.091 176.300 -0.135 0.000 1.049 71 M CA 0.532 55.736 55.300 -0.160 0.000 1.004 71 M CB 0.569 32.989 32.600 -0.301 0.000 1.461 71 M HN 0.224 nan 8.290 nan 0.000 0.514 72 I N -1.183 119.298 120.570 -0.149 0.000 3.812 72 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 72 I C 0.662 176.640 176.117 -0.231 0.000 1.206 72 I CA 0.577 61.780 61.300 -0.162 0.000 1.370 72 I CB -0.253 37.655 38.000 -0.152 0.000 1.328 72 I HN 0.107 nan 8.210 nan 0.000 0.453 73 Q N 0.872 120.405 119.800 -0.446 0.000 2.240 73 Q HA 0.442 4.782 4.340 -0.000 0.000 0.260 73 Q C -0.334 175.631 176.000 -0.058 0.000 1.018 73 Q CA -0.226 55.345 55.803 -0.387 0.000 0.898 73 Q CB 2.439 30.550 28.738 -1.044 0.000 1.301 73 Q HN 0.019 nan 8.270 nan 0.000 0.469 74 S N -0.207 115.571 115.700 0.130 0.000 2.472 74 S HA 0.393 4.863 4.470 -0.000 0.000 0.303 74 S C 0.410 175.134 174.600 0.205 0.000 1.099 74 S CA -0.497 57.812 58.200 0.181 0.000 1.077 74 S CB 0.270 63.577 63.200 0.177 0.000 1.031 74 S HN 0.463 nan 8.310 nan 0.000 0.487 75 F N 2.732 122.731 119.950 0.081 0.000 2.236 75 F HA -0.106 4.421 4.527 -0.000 0.000 0.302 75 F C 2.633 178.342 175.800 -0.151 0.000 1.073 75 F CA 1.536 59.443 58.000 -0.155 0.000 1.336 75 F CB -0.888 37.790 39.000 -0.538 0.000 1.040 75 F HN 0.580 nan 8.300 nan 0.000 0.507 76 T N -0.844 113.724 114.554 0.023 0.000 2.607 76 T HA -0.327 4.023 4.350 -0.000 0.000 0.267 76 T C 1.988 176.568 174.700 -0.199 0.000 1.049 76 T CA 1.936 63.961 62.100 -0.125 0.000 1.162 76 T CB -0.355 68.344 68.868 -0.281 0.000 0.863 76 T HN 0.345 nan 8.240 nan 0.000 0.424 77 Q N -0.899 118.731 119.800 -0.282 0.000 2.269 77 Q HA 0.064 4.404 4.340 -0.000 0.000 0.201 77 Q C -0.503 175.106 176.000 -0.652 0.000 0.946 77 Q CA 0.669 56.184 55.803 -0.479 0.000 0.877 77 Q CB 0.250 28.648 28.738 -0.567 0.000 0.963 77 Q HN 0.447 nan 8.270 nan 0.000 0.472 78 F N 1.110 121.102 119.950 0.070 0.000 2.552 78 F HA 0.407 4.934 4.527 0.000 0.000 0.369 78 F C -2.298 173.634 175.800 0.220 0.000 1.112 78 F CA -2.675 55.428 58.000 0.172 0.000 1.129 78 F CB 1.478 40.672 39.000 0.324 0.000 1.360 78 F HN -0.102 nan 8.300 nan 0.000 0.473 79 P HA 0.011 nan 4.420 nan 0.000 0.260 79 P C 1.153 178.610 177.300 0.262 0.000 1.185 79 P CA 0.498 63.700 63.100 0.169 0.000 0.763 79 P CB 0.854 32.599 31.700 0.074 0.000 0.776 80 G N 3.200 112.191 108.800 0.319 0.000 2.601 80 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.214 80 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.214 80 G C 1.034 176.054 174.900 0.199 0.000 1.132 80 G CA 0.583 45.897 45.100 0.356 0.000 0.761 80 G HN 0.468 nan 8.290 nan 0.000 0.550 81 N N -0.522 118.256 118.700 0.129 0.000 2.356 81 N HA 0.075 4.815 4.740 -0.000 0.000 0.178 81 N C 2.225 177.776 175.510 0.070 0.000 1.075 81 N CA 0.597 53.692 53.050 0.075 0.000 0.889 81 N CB 0.460 38.970 38.487 0.039 0.000 0.999 81 N HN 0.192 nan 8.380 nan 0.000 0.464 82 S N -0.419 115.336 115.700 0.092 0.000 2.371 82 S HA 0.025 4.495 4.470 -0.000 0.000 0.219 82 S C 2.053 176.683 174.600 0.050 0.000 1.040 82 S CA 0.355 58.601 58.200 0.076 0.000 0.958 82 S CB -0.278 62.982 63.200 0.098 0.000 0.860 82 S HN 0.001 nan 8.310 nan 0.000 0.487 83 V N 2.696 122.648 119.914 0.064 0.000 2.332 83 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 83 V C 2.752 178.804 176.094 -0.070 0.000 1.055 83 V CA 1.779 64.036 62.300 -0.071 0.000 1.038 83 V CB -1.272 30.499 31.823 -0.087 0.000 0.651 83 V HN 0.543 nan 8.190 nan 0.000 0.450 84 A N 0.197 123.029 122.820 0.020 0.000 1.940 84 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 84 A C 0.512 178.101 177.584 0.007 0.000 1.176 84 A CA 2.119 54.166 52.037 0.017 0.000 0.631 84 A CB -1.770 17.258 19.000 0.047 0.000 0.814 84 A HN 0.548 nan 8.150 nan 0.000 0.446 85 P HA -0.079 nan 4.420 nan 0.000 0.215 85 P C 1.869 179.203 177.300 0.056 0.000 1.157 85 P CA 1.884 64.997 63.100 0.021 0.000 0.863 85 P CB -0.135 31.572 31.700 0.012 0.000 0.787 86 A N 0.229 123.072 122.820 0.039 0.000 1.883 86 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 86 A C 2.350 179.960 177.584 0.044 0.000 1.186 86 A CA 2.486 54.565 52.037 0.069 0.000 0.624 86 A CB -1.749 17.228 19.000 -0.038 0.000 0.822 86 A HN 0.179 nan 8.150 nan 0.000 0.444 87 A N -0.711 122.089 122.820 -0.034 0.000 1.892 87 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 87 A C 2.177 179.806 177.584 0.076 0.000 1.188 87 A CA 1.925 53.965 52.037 0.004 0.000 0.631 87 A CB -0.690 18.290 19.000 -0.033 0.000 0.822 87 A HN 0.718 nan 8.150 nan 0.000 0.447 88 L N -1.465 119.791 121.223 0.056 0.000 2.141 88 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 88 L C 2.192 179.145 176.870 0.140 0.000 1.094 88 L CA 1.760 56.634 54.840 0.057 0.000 0.763 88 L CB -0.541 41.537 42.059 0.031 0.000 0.908 88 L HN 0.523 nan 8.230 nan 0.000 0.437 89 F N -0.992 118.944 119.950 -0.023 0.000 2.046 89 F HA -0.315 4.213 4.527 0.001 0.000 0.297 89 F C 2.294 178.096 175.800 0.003 0.000 1.123 89 F CA 1.463 59.452 58.000 -0.018 0.000 1.199 89 F CB -0.050 38.935 39.000 -0.025 0.000 0.972 89 F HN 0.211 nan 8.300 nan 0.000 0.474 90 L N 1.547 122.690 121.223 -0.133 0.000 2.042 90 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 90 L C 2.460 179.323 176.870 -0.012 0.000 1.076 90 L CA 2.117 56.830 54.840 -0.212 0.000 0.749 90 L CB -1.431 40.544 42.059 -0.140 0.000 0.893 90 L HN 0.191 nan 8.230 nan 0.000 0.432 91 A N -0.464 122.414 122.820 0.098 0.000 1.978 91 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 91 A C 2.459 180.052 177.584 0.015 0.000 1.170 91 A CA 1.920 53.989 52.037 0.054 0.000 0.636 91 A CB -1.145 17.807 19.000 -0.079 0.000 0.810 91 A HN 0.647 nan 8.150 nan 0.000 0.448 92 A N 0.278 123.116 122.820 0.030 0.000 1.858 92 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 92 A C 2.099 179.698 177.584 0.025 0.000 1.190 92 A CA 1.825 53.886 52.037 0.040 0.000 0.617 92 A CB -0.506 18.554 19.000 0.100 0.000 0.827 92 A HN 0.581 nan 8.150 nan 0.000 0.443 93 K N -0.289 120.107 120.400 -0.007 0.000 1.978 93 K HA -0.124 4.196 4.320 -0.000 0.000 0.214 93 K C 1.810 178.412 176.600 0.003 0.000 1.049 93 K CA 1.644 57.919 56.287 -0.019 0.000 0.939 93 K CB -0.846 31.600 32.500 -0.089 0.000 0.721 93 K HN 0.252 nan 8.250 nan 0.000 0.441 94 V N 2.287 122.209 119.914 0.013 0.000 2.370 94 V HA -0.225 3.895 4.120 -0.000 0.000 0.252 94 V C 1.635 177.750 176.094 0.035 0.000 1.068 94 V CA 1.838 64.165 62.300 0.044 0.000 1.061 94 V CB -0.462 31.429 31.823 0.115 0.000 0.656 94 V HN 0.337 nan 8.190 nan 0.000 0.455 95 E N -0.572 119.643 120.200 0.024 0.000 2.394 95 E HA 0.096 4.446 4.350 -0.000 0.000 0.191 95 E C 0.191 176.805 176.600 0.023 0.000 1.044 95 E CA -0.147 56.265 56.400 0.020 0.000 0.939 95 E CB 0.095 29.800 29.700 0.008 0.000 1.089 95 E HN 0.573 nan 8.360 nan 0.000 0.456 96 E N 0.524 120.739 120.200 0.025 0.000 2.320 96 E HA -0.235 4.115 4.350 -0.000 0.000 0.234 96 E C -0.285 176.334 176.600 0.032 0.000 1.183 96 E CA 0.585 57.001 56.400 0.027 0.000 0.713 96 E CB -1.877 27.839 29.700 0.026 0.000 1.226 96 E HN 0.475 nan 8.360 nan 0.000 0.382 97 Q N -0.840 118.982 119.800 0.036 0.000 2.781 97 Q HA 0.149 4.489 4.340 -0.000 0.000 0.316 97 Q C -2.462 173.571 176.000 0.056 0.000 0.768 97 Q CA -1.050 54.779 55.803 0.043 0.000 1.035 97 Q CB 1.715 30.474 28.738 0.035 0.000 1.466 97 Q HN 0.099 nan 8.270 nan 0.000 0.379 98 P HA 0.006 nan 4.420 nan 0.000 0.267 98 P C -0.545 176.834 177.300 0.132 0.000 1.200 98 P CA 0.104 63.266 63.100 0.103 0.000 0.772 98 P CB 0.976 32.732 31.700 0.093 0.000 0.855 99 K N 1.979 122.489 120.400 0.183 0.000 2.328 99 K HA 0.372 4.692 4.320 -0.000 0.000 0.246 99 K C 0.208 176.922 176.600 0.190 0.000 0.955 99 K CA -1.035 55.340 56.287 0.145 0.000 0.817 99 K CB 1.943 34.437 32.500 -0.010 0.000 1.208 99 K HN 0.370 nan 8.250 nan 0.000 0.432 100 K N 1.612 122.110 120.400 0.163 0.000 2.401 100 K HA 0.012 4.332 4.320 -0.000 0.000 0.278 100 K C 1.377 177.932 176.600 -0.075 0.000 1.018 100 K CA -0.242 56.109 56.287 0.107 0.000 0.981 100 K CB 0.540 33.107 32.500 0.111 0.000 0.933 100 K HN 0.323 nan 8.250 nan 0.000 0.477 101 L N 4.014 125.114 121.223 -0.205 0.000 2.064 101 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 101 L C 1.751 178.460 176.870 -0.269 0.000 1.077 101 L CA 1.988 56.501 54.840 -0.544 0.000 0.766 101 L CB -0.312 41.574 42.059 -0.288 0.000 0.890 101 L HN 0.703 nan 8.230 nan 0.000 0.435 102 E N -1.678 118.490 120.200 -0.053 0.000 2.047 102 E HA -0.271 4.079 4.350 -0.000 0.000 0.191 102 E C 2.085 178.743 176.600 0.097 0.000 0.987 102 E CA 1.188 57.628 56.400 0.066 0.000 0.799 102 E CB -0.397 29.371 29.700 0.114 0.000 0.752 102 E HN 0.735 nan 8.360 nan 0.000 0.449 103 H N 0.352 119.404 119.070 -0.029 0.000 2.357 103 H HA -0.164 4.392 4.556 -0.000 0.000 0.296 103 H C 2.101 177.412 175.328 -0.029 0.000 1.108 103 H CA 1.247 57.286 56.048 -0.016 0.000 1.273 103 H CB 0.252 30.009 29.762 -0.009 0.000 1.367 103 H HN -0.018 nan 8.280 nan 0.000 0.498 104 V N 0.866 120.755 119.914 -0.042 0.000 2.379 104 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 104 V C 2.431 178.490 176.094 -0.058 0.000 1.044 104 V CA 1.699 63.918 62.300 -0.135 0.000 1.036 104 V CB -0.256 31.399 31.823 -0.280 0.000 0.664 104 V HN 0.429 nan 8.190 nan 0.000 0.453 105 I N 0.053 120.590 120.570 -0.055 0.000 2.700 105 I HA -0.240 3.930 4.170 -0.000 0.000 0.261 105 I C 2.361 178.546 176.117 0.113 0.000 1.219 105 I CA 1.445 62.749 61.300 0.006 0.000 1.463 105 I CB -0.414 37.582 38.000 -0.008 0.000 1.092 105 I HN 0.315 nan 8.210 nan 0.000 0.452 106 K N 1.404 121.882 120.400 0.130 0.000 1.992 106 K HA -0.086 4.234 4.320 -0.000 0.000 0.210 106 K C 2.106 178.802 176.600 0.159 0.000 1.036 106 K CA 1.256 57.646 56.287 0.172 0.000 0.946 106 K CB -0.160 32.439 32.500 0.165 0.000 0.742 106 K HN 0.016 nan 8.250 nan 0.000 0.442 107 V N 1.868 121.850 119.914 0.113 0.000 2.527 107 V HA -0.277 3.843 4.120 -0.000 0.000 0.255 107 V C 2.397 178.521 176.094 0.050 0.000 1.081 107 V CA 2.043 64.383 62.300 0.067 0.000 1.092 107 V CB -0.813 31.022 31.823 0.020 0.000 0.673 107 V HN 0.562 nan 8.190 nan 0.000 0.470 108 A N -0.856 122.001 122.820 0.062 0.000 2.014 108 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 108 A C 2.088 179.735 177.584 0.104 0.000 1.163 108 A CA 1.750 53.820 52.037 0.056 0.000 0.652 108 A CB -0.624 18.404 19.000 0.045 0.000 0.808 108 A HN 0.707 nan 8.150 nan 0.000 0.449 109 H N -0.694 118.414 119.070 0.063 0.000 2.448 109 H HA 0.039 4.594 4.556 -0.001 0.000 0.292 109 H C 1.991 177.376 175.328 0.095 0.000 1.035 109 H CA 1.956 58.077 56.048 0.122 0.000 1.349 109 H CB -0.268 29.581 29.762 0.146 0.000 1.425 109 H HN 0.300 nan 8.280 nan 0.000 0.539 110 T N -0.756 113.771 114.554 -0.046 0.000 2.788 110 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 110 T C 2.189 176.821 174.700 -0.113 0.000 1.044 110 T CA 1.486 63.524 62.100 -0.104 0.000 1.139 110 T CB -0.613 68.249 68.868 -0.011 0.000 0.867 110 T HN 0.493 nan 8.240 nan 0.000 0.454 111 C N 0.478 119.731 119.300 -0.078 0.000 2.485 111 C HA 0.276 4.736 4.460 -0.000 0.000 0.278 111 C C 2.389 177.293 174.990 -0.143 0.000 1.356 111 C CA 0.106 59.075 59.018 -0.081 0.000 1.747 111 C CB -0.895 26.819 27.740 -0.042 0.000 2.001 111 C HN 0.502 nan 8.230 nan 0.000 0.501 112 L N -0.596 120.488 121.223 -0.231 0.000 2.585 112 L HA 0.135 4.475 4.340 -0.000 0.000 0.226 112 L C 0.224 176.621 176.870 -0.789 0.000 1.113 112 L CA 0.966 55.535 54.840 -0.452 0.000 0.876 112 L CB -0.219 41.541 42.059 -0.498 0.000 1.072 112 L HN 0.510 nan 8.230 nan 0.000 0.468 113 H N -1.536 117.445 119.070 -0.148 0.000 2.806 113 H HA 0.195 4.751 4.556 0.000 0.000 0.218 113 H C -2.025 173.134 175.328 -0.281 0.000 1.392 113 H CA -1.247 54.683 56.048 -0.197 0.000 1.358 113 H CB 0.633 30.283 29.762 -0.186 0.000 1.944 113 H HN -0.059 nan 8.280 nan 0.000 0.530 114 P HA -0.154 nan 4.420 nan 0.000 0.218 114 P C 1.812 179.088 177.300 -0.040 0.000 1.148 114 P CA 1.172 64.224 63.100 -0.079 0.000 0.822 114 P CB 0.655 32.327 31.700 -0.047 0.000 0.784 115 Q N 0.504 120.303 119.800 -0.003 0.000 1.856 115 Q HA -0.121 4.218 4.340 -0.000 0.000 0.233 115 Q C 1.045 177.063 176.000 0.031 0.000 0.995 115 Q CA 1.382 57.197 55.803 0.020 0.000 0.877 115 Q CB -1.223 27.539 28.738 0.039 0.000 0.937 115 Q HN 0.390 nan 8.270 nan 0.000 0.423 116 E N 0.546 120.781 120.200 0.058 0.000 2.589 116 E HA 0.042 4.392 4.350 -0.000 0.000 0.266 116 E C -0.276 176.407 176.600 0.139 0.000 1.387 116 E CA 0.217 56.672 56.400 0.091 0.000 1.155 116 E CB 0.228 29.999 29.700 0.119 0.000 0.967 116 E HN 0.062 nan 8.360 nan 0.000 0.529 117 S N -0.658 115.154 115.700 0.187 0.000 2.548 117 S HA 0.358 4.828 4.470 -0.000 0.000 0.286 117 S C -1.276 173.454 174.600 0.217 0.000 1.098 117 S CA -0.901 57.419 58.200 0.199 0.000 0.930 117 S CB 0.466 63.718 63.200 0.086 0.000 1.070 117 S HN 0.313 nan 8.310 nan 0.000 0.480 118 L N 4.507 125.854 121.223 0.207 0.000 2.737 118 L HA 0.136 4.476 4.340 -0.000 0.000 0.279 118 L C -1.925 174.901 176.870 -0.074 0.000 1.200 118 L CA -0.117 54.722 54.840 -0.001 0.000 0.952 118 L CB -1.187 40.902 42.059 0.051 0.000 1.240 118 L HN 0.496 nan 8.230 nan 0.000 0.486 119 P HA -0.020 nan 4.420 nan 0.000 0.269 119 P C -0.502 176.734 177.300 -0.107 0.000 1.217 119 P CA -0.401 62.657 63.100 -0.070 0.000 0.783 119 P CB 0.368 32.050 31.700 -0.030 0.000 0.898 120 D N 0.191 120.535 120.400 -0.094 0.000 2.458 120 D HA -0.035 4.605 4.640 -0.000 0.000 0.243 120 D C 0.808 176.942 176.300 -0.277 0.000 1.146 120 D CA 0.333 54.244 54.000 -0.149 0.000 0.877 120 D CB 0.318 41.068 40.800 -0.084 0.000 1.176 120 D HN 0.341 nan 8.370 nan 0.000 0.461 121 T N 1.204 115.489 114.554 -0.449 0.000 3.440 121 T HA -0.024 4.326 4.350 -0.000 0.000 0.260 121 T C 1.199 175.744 174.700 -0.258 0.000 1.188 121 T CA 0.669 62.324 62.100 -0.741 0.000 1.020 121 T CB -0.155 68.384 68.868 -0.548 0.000 0.963 121 T HN 0.479 nan 8.240 nan 0.000 0.556 122 R N 0.300 120.735 120.500 -0.109 0.000 2.576 122 R HA 0.211 4.551 4.340 -0.000 0.000 0.237 122 R C 1.064 177.386 176.300 0.037 0.000 0.917 122 R CA 0.356 56.452 56.100 -0.006 0.000 1.002 122 R CB 0.466 30.751 30.300 -0.026 0.000 1.428 122 R HN 0.499 nan 8.270 nan 0.000 0.603 123 S N 1.058 116.778 115.700 0.033 0.000 2.589 123 S HA -0.020 4.450 4.470 -0.000 0.000 0.256 123 S C 0.965 175.607 174.600 0.071 0.000 1.383 123 S CA -0.203 58.023 58.200 0.043 0.000 0.983 123 S CB 0.726 63.946 63.200 0.034 0.000 0.908 123 S HN 0.035 nan 8.310 nan 0.000 0.572 124 E N 0.795 121.019 120.200 0.041 0.000 2.112 124 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 124 E C 2.361 178.976 176.600 0.025 0.000 0.979 124 E CA 1.242 57.660 56.400 0.030 0.000 0.814 124 E CB -0.971 28.737 29.700 0.013 0.000 0.762 124 E HN 0.774 nan 8.360 nan 0.000 0.460 125 A N 0.708 123.544 122.820 0.026 0.000 1.930 125 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 125 A C 2.128 179.717 177.584 0.010 0.000 1.175 125 A CA 1.299 53.340 52.037 0.007 0.000 0.627 125 A CB -0.707 18.293 19.000 -0.002 0.000 0.815 125 A HN 0.306 nan 8.150 nan 0.000 0.443 126 Y N 0.618 120.886 120.300 -0.053 0.000 2.060 126 Y HA -0.173 4.377 4.550 -0.000 0.000 0.276 126 Y C 2.053 177.930 175.900 -0.039 0.000 1.127 126 Y CA 1.900 59.965 58.100 -0.058 0.000 1.104 126 Y CB -0.599 37.827 38.460 -0.057 0.000 0.983 126 Y HN 0.184 nan 8.280 nan 0.000 0.483 127 L N 0.285 121.508 121.223 0.000 0.000 2.051 127 L HA -0.331 4.009 4.340 -0.000 0.000 0.214 127 L C 2.585 179.368 176.870 -0.144 0.000 1.076 127 L CA 1.922 56.710 54.840 -0.087 0.000 0.758 127 L CB -0.910 41.178 42.059 0.048 0.000 0.890 127 L HN 0.369 nan 8.230 nan 0.000 0.433 128 Q N 1.002 120.750 119.800 -0.088 0.000 2.029 128 Q HA -0.288 4.052 4.340 -0.000 0.000 0.209 128 Q C 2.158 178.092 176.000 -0.110 0.000 0.999 128 Q CA 2.641 58.399 55.803 -0.074 0.000 0.857 128 Q CB -0.421 28.290 28.738 -0.045 0.000 0.926 128 Q HN 0.692 nan 8.270 nan 0.000 0.415 129 Q N -1.053 118.652 119.800 -0.157 0.000 2.119 129 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 129 Q C 1.937 177.815 176.000 -0.202 0.000 0.972 129 Q CA 1.686 57.395 55.803 -0.158 0.000 0.847 129 Q CB -0.459 28.185 28.738 -0.157 0.000 0.903 129 Q HN 0.273 nan 8.270 nan 0.000 0.433 130 V N 1.467 121.178 119.914 -0.338 0.000 2.660 130 V HA -0.248 3.872 4.120 -0.000 0.000 0.257 130 V C 2.315 178.325 176.094 -0.139 0.000 1.088 130 V CA 1.842 63.960 62.300 -0.302 0.000 1.106 130 V CB -0.536 31.058 31.823 -0.382 0.000 0.686 130 V HN 0.420 nan 8.190 nan 0.000 0.481 131 Q N -0.929 118.807 119.800 -0.106 0.000 2.204 131 Q HA -0.077 4.263 4.340 -0.000 0.000 0.198 131 Q C 2.051 178.036 176.000 -0.025 0.000 0.946 131 Q CA 0.980 56.755 55.803 -0.046 0.000 0.859 131 Q CB -0.359 28.358 28.738 -0.036 0.000 0.946 131 Q HN 0.620 nan 8.270 nan 0.000 0.474 132 D N 1.064 121.442 120.400 -0.037 0.000 2.149 132 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 132 D C 2.013 178.314 176.300 0.001 0.000 0.990 132 D CA 0.655 54.648 54.000 -0.011 0.000 0.839 132 D CB 0.061 40.851 40.800 -0.016 0.000 0.948 132 D HN 0.161 nan 8.370 nan 0.000 0.460 133 L N 0.621 121.836 121.223 -0.014 0.000 2.027 133 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 133 L C 2.427 179.330 176.870 0.056 0.000 1.074 133 L CA 0.838 55.685 54.840 0.012 0.000 0.745 133 L CB -0.120 41.924 42.059 -0.024 0.000 0.898 133 L HN -0.150 nan 8.230 nan 0.000 0.433 134 V N 0.613 120.561 119.914 0.058 0.000 2.332 134 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 134 V C 2.383 178.500 176.094 0.037 0.000 1.055 134 V CA 2.289 64.637 62.300 0.080 0.000 1.038 134 V CB -0.500 31.361 31.823 0.064 0.000 0.651 134 V HN 0.419 nan 8.190 nan 0.000 0.450 135 I N -0.901 119.684 120.570 0.025 0.000 2.226 135 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 135 I C 2.371 178.494 176.117 0.010 0.000 1.100 135 I CA 1.251 62.564 61.300 0.022 0.000 1.374 135 I CB -0.414 37.605 38.000 0.032 0.000 1.057 135 I HN 0.265 nan 8.210 nan 0.000 0.413 136 L N 0.860 122.087 121.223 0.008 0.000 2.046 136 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 136 L C 2.558 179.353 176.870 -0.126 0.000 1.077 136 L CA 1.832 56.650 54.840 -0.036 0.000 0.747 136 L CB -0.725 41.315 42.059 -0.031 0.000 0.896 136 L HN 0.283 nan 8.230 nan 0.000 0.432 137 E N -1.351 118.797 120.200 -0.088 0.000 2.204 137 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 137 E C 1.923 178.420 176.600 -0.172 0.000 0.990 137 E CA 1.239 57.556 56.400 -0.138 0.000 0.821 137 E CB 0.114 29.767 29.700 -0.079 0.000 0.750 137 E HN 0.517 nan 8.360 nan 0.000 0.477 138 S N 0.285 115.920 115.700 -0.109 0.000 2.414 138 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 138 S C 1.868 176.384 174.600 -0.140 0.000 1.022 138 S CA 0.513 58.652 58.200 -0.102 0.000 0.958 138 S CB 0.007 63.191 63.200 -0.027 0.000 0.797 138 S HN 0.298 nan 8.310 nan 0.000 0.493 139 I N 0.937 121.436 120.570 -0.119 0.000 2.584 139 I HA -0.027 4.143 4.170 -0.000 0.000 0.255 139 I C 1.816 177.853 176.117 -0.133 0.000 1.145 139 I CA 0.805 62.042 61.300 -0.105 0.000 1.462 139 I CB -0.183 37.780 38.000 -0.061 0.000 1.102 139 I HN 0.233 nan 8.210 nan 0.000 0.433 140 I N 0.511 120.932 120.570 -0.247 0.000 2.252 140 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 140 I C 2.428 178.324 176.117 -0.369 0.000 1.102 140 I CA 1.388 62.499 61.300 -0.314 0.000 1.385 140 I CB -0.197 37.508 38.000 -0.492 0.000 1.064 140 I HN 0.189 nan 8.210 nan 0.000 0.414 141 L N 0.059 120.995 121.223 -0.478 0.000 2.046 141 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 141 L C 2.593 178.905 176.870 -0.931 0.000 1.077 141 L CA 1.606 55.969 54.840 -0.796 0.000 0.747 141 L CB -0.448 41.074 42.059 -0.895 0.000 0.896 141 L HN 0.312 nan 8.230 nan 0.000 0.432 142 Q N -1.271 118.185 119.800 -0.573 0.000 2.172 142 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 142 Q C 2.094 177.999 176.000 -0.157 0.000 0.964 142 Q CA 1.663 57.281 55.803 -0.309 0.000 0.855 142 Q CB 0.033 28.701 28.738 -0.116 0.000 0.918 142 Q HN 0.441 nan 8.270 nan 0.000 0.444 143 T N 0.979 115.441 114.554 -0.153 0.000 2.857 143 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 143 T C 1.521 176.239 174.700 0.030 0.000 1.048 143 T CA 0.695 62.748 62.100 -0.078 0.000 1.139 143 T CB 0.029 68.804 68.868 -0.156 0.000 0.874 143 T HN 0.184 nan 8.240 nan 0.000 0.455 144 L N 0.704 121.847 121.223 -0.133 0.000 2.599 144 L HA 0.247 4.587 4.340 -0.000 0.000 0.230 144 L C 1.804 178.697 176.870 0.039 0.000 1.141 144 L CA 0.168 54.875 54.840 -0.222 0.000 0.877 144 L CB -0.698 41.055 42.059 -0.510 0.000 1.009 144 L HN 0.433 nan 8.230 nan 0.000 0.447 145 G N -0.308 108.525 108.800 0.056 0.000 2.225 145 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.267 145 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.267 145 G C 0.407 175.430 174.900 0.206 0.000 1.024 145 G CA 0.189 45.384 45.100 0.158 0.000 0.784 145 G HN 0.356 nan 8.290 nan 0.000 0.507 146 F N -1.399 118.521 119.950 -0.050 0.000 3.006 146 F HA -0.180 4.347 4.527 0.000 0.000 0.289 146 F C 0.970 176.723 175.800 -0.078 0.000 0.772 146 F CA 1.547 59.497 58.000 -0.084 0.000 1.162 146 F CB -1.262 37.709 39.000 -0.048 0.000 1.382 146 F HN 0.576 nan 8.300 nan 0.000 0.406 147 E N 1.209 121.431 120.200 0.037 0.000 1.996 147 E HA 0.362 4.712 4.350 -0.000 0.000 0.280 147 E C 0.697 177.252 176.600 -0.076 0.000 1.092 147 E CA -0.228 56.188 56.400 0.026 0.000 0.862 147 E CB 0.257 30.003 29.700 0.077 0.000 1.066 147 E HN 0.513 nan 8.360 nan 0.000 0.396 148 L N 2.726 123.942 121.223 -0.011 0.000 2.556 148 L HA 0.151 4.491 4.340 -0.000 0.000 0.226 148 L C 0.707 177.651 176.870 0.123 0.000 1.089 148 L CA -0.003 54.857 54.840 0.034 0.000 0.864 148 L CB 0.374 42.456 42.059 0.038 0.000 1.067 148 L HN 0.293 nan 8.230 nan 0.000 0.477 149 T N 3.486 118.077 114.554 0.062 0.000 2.737 149 T HA 0.347 4.697 4.350 -0.000 0.000 0.296 149 T C 0.017 174.715 174.700 -0.004 0.000 0.922 149 T CA 0.100 62.222 62.100 0.037 0.000 1.079 149 T CB 0.946 69.833 68.868 0.031 0.000 0.892 149 T HN -0.097 nan 8.240 nan 0.000 0.514 150 I N 3.521 124.047 120.570 -0.073 0.000 2.355 150 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 150 I C 0.182 176.059 176.117 -0.398 0.000 0.999 150 I CA -1.143 60.019 61.300 -0.229 0.000 1.163 150 I CB 1.256 39.060 38.000 -0.328 0.000 1.316 150 I HN 0.581 nan 8.210 nan 0.000 0.454 151 D N 6.357 126.611 120.400 -0.243 0.000 2.264 151 D HA 0.242 4.882 4.640 -0.000 0.000 0.250 151 D C -0.358 175.826 176.300 -0.193 0.000 1.113 151 D CA 0.240 54.156 54.000 -0.140 0.000 0.871 151 D CB 0.747 41.582 40.800 0.059 0.000 1.167 151 D HN 0.315 nan 8.370 nan 0.000 0.447 152 H N 3.066 122.206 119.070 0.116 0.000 2.616 152 H HA 0.258 4.814 4.556 0.000 0.000 0.353 152 H C -1.642 173.858 175.328 0.286 0.000 1.170 152 H CA -2.028 54.112 56.048 0.154 0.000 1.212 152 H CB 1.414 31.185 29.762 0.015 0.000 1.653 152 H HN 0.321 nan 8.280 nan 0.000 0.537 153 P HA -0.115 nan 4.420 nan 0.000 0.220 153 P C 0.726 178.243 177.300 0.362 0.000 1.148 153 P CA 1.275 64.631 63.100 0.427 0.000 0.803 153 P CB 0.218 32.089 31.700 0.284 0.000 0.782 154 H N -1.442 117.707 119.070 0.133 0.000 2.489 154 H HA -0.060 4.496 4.556 -0.000 0.000 0.295 154 H C 1.711 177.134 175.328 0.158 0.000 1.082 154 H CA 1.619 57.724 56.048 0.096 0.000 1.295 154 H CB -1.588 28.171 29.762 -0.004 0.000 1.380 154 H HN 0.134 nan 8.280 nan 0.000 0.548 155 T N 0.178 114.852 114.554 0.199 0.000 2.698 155 T HA -0.114 4.236 4.350 -0.000 0.000 0.260 155 T C 1.600 176.280 174.700 -0.034 0.000 1.044 155 T CA 1.280 63.376 62.100 -0.007 0.000 1.149 155 T CB -0.244 68.456 68.868 -0.280 0.000 0.864 155 T HN 0.596 nan 8.240 nan 0.000 0.419 156 H N 0.616 119.799 119.070 0.190 0.000 2.489 156 H HA 0.060 4.616 4.556 -0.000 0.000 0.293 156 H C 2.377 177.823 175.328 0.196 0.000 1.066 156 H CA 0.715 56.870 56.048 0.179 0.000 1.305 156 H CB -0.560 29.300 29.762 0.164 0.000 1.386 156 H HN 0.192 nan 8.280 nan 0.000 0.551 157 V N 0.617 120.701 119.914 0.285 0.000 2.255 157 V HA -0.195 3.925 4.120 -0.000 0.000 0.243 157 V C 2.766 178.997 176.094 0.228 0.000 1.038 157 V CA 1.175 63.622 62.300 0.244 0.000 1.008 157 V CB -0.673 31.266 31.823 0.193 0.000 0.645 157 V HN 0.151 nan 8.190 nan 0.000 0.449 158 V N 0.153 120.208 119.914 0.235 0.000 2.219 158 V HA -0.396 3.724 4.120 -0.000 0.000 0.248 158 V C 2.434 178.620 176.094 0.154 0.000 1.053 158 V CA 2.713 65.128 62.300 0.192 0.000 1.009 158 V CB -0.801 31.133 31.823 0.186 0.000 0.636 158 V HN 0.570 nan 8.190 nan 0.000 0.445 159 K N -0.777 119.712 120.400 0.148 0.000 2.077 159 K HA -0.329 3.991 4.320 -0.000 0.000 0.213 159 K C 2.291 178.988 176.600 0.162 0.000 1.051 159 K CA 2.455 58.826 56.287 0.140 0.000 0.929 159 K CB -0.644 31.942 32.500 0.143 0.000 0.715 159 K HN 0.609 nan 8.250 nan 0.000 0.451 160 C N 0.823 120.247 119.300 0.206 0.000 2.446 160 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 160 C C 2.945 178.042 174.990 0.177 0.000 1.275 160 C CA 1.912 61.069 59.018 0.231 0.000 1.727 160 C CB -1.280 26.652 27.740 0.319 0.000 2.010 160 C HN 0.795 nan 8.230 nan 0.000 0.486 161 T N -1.127 113.519 114.554 0.154 0.000 2.746 161 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 161 T C 1.766 176.525 174.700 0.098 0.000 1.039 161 T CA 1.603 63.775 62.100 0.121 0.000 1.142 161 T CB -0.621 68.312 68.868 0.109 0.000 0.866 161 T HN 0.658 nan 8.240 nan 0.000 0.444 162 Q N 0.670 120.524 119.800 0.090 0.000 2.135 162 Q HA -0.041 4.299 4.340 -0.000 0.000 0.204 162 Q C 2.366 178.404 176.000 0.063 0.000 0.981 162 Q CA 1.141 56.984 55.803 0.066 0.000 0.856 162 Q CB -0.579 28.197 28.738 0.065 0.000 0.902 162 Q HN 0.487 nan 8.270 nan 0.000 0.425 163 L N 0.682 121.952 121.223 0.079 0.000 2.156 163 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 163 L C 1.941 178.835 176.870 0.039 0.000 1.095 163 L CA 1.224 56.095 54.840 0.053 0.000 0.770 163 L CB -0.145 41.953 42.059 0.065 0.000 0.914 163 L HN 0.116 nan 8.230 nan 0.000 0.439 164 V N -3.463 116.504 119.914 0.089 0.000 3.542 164 V HA 0.290 4.410 4.120 -0.000 0.000 0.296 164 V C 1.046 177.245 176.094 0.176 0.000 1.364 164 V CA -0.210 62.172 62.300 0.136 0.000 1.118 164 V CB -0.766 31.173 31.823 0.193 0.000 0.972 164 V HN 0.509 nan 8.190 nan 0.000 0.430 165 R N -0.088 120.468 120.500 0.093 0.000 3.516 165 R HA -0.172 4.168 4.340 -0.000 0.000 0.271 165 R C 0.700 176.997 176.300 -0.006 0.000 1.098 165 R CA 0.644 56.770 56.100 0.043 0.000 0.732 165 R CB -2.216 28.105 30.300 0.034 0.000 1.152 165 R HN 0.957 nan 8.270 nan 0.000 0.455 166 A N 1.426 124.254 122.820 0.013 0.000 2.531 166 A HA 0.252 4.572 4.320 -0.000 0.000 0.236 166 A C 1.108 178.585 177.584 -0.179 0.000 1.062 166 A CA 0.502 52.454 52.037 -0.143 0.000 0.760 166 A CB 0.315 19.319 19.000 0.007 0.000 0.995 166 A HN 0.535 nan 8.150 nan 0.000 0.501 167 S N 2.164 117.683 115.700 -0.300 0.000 2.569 167 S HA 0.090 4.560 4.470 -0.000 0.000 0.274 167 S C 0.993 175.523 174.600 -0.116 0.000 1.353 167 S CA 0.171 58.247 58.200 -0.205 0.000 1.023 167 S CB 0.538 63.588 63.200 -0.249 0.000 0.876 167 S HN 0.674 nan 8.310 nan 0.000 0.540 168 K N 0.659 121.009 120.400 -0.083 0.000 2.113 168 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 168 K C 1.586 178.165 176.600 -0.035 0.000 1.047 168 K CA 2.072 58.328 56.287 -0.051 0.000 0.928 168 K CB -0.452 32.020 32.500 -0.048 0.000 0.716 168 K HN 0.756 nan 8.250 nan 0.000 0.446 169 D N 0.717 121.090 120.400 -0.045 0.000 2.144 169 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 169 D C 1.776 178.085 176.300 0.016 0.000 0.978 169 D CA 0.481 54.471 54.000 -0.018 0.000 0.833 169 D CB 0.096 40.876 40.800 -0.032 0.000 0.961 169 D HN 0.005 nan 8.370 nan 0.000 0.470 170 L N -0.097 121.116 121.223 -0.018 0.000 2.156 170 L HA 0.130 4.470 4.340 -0.000 0.000 0.208 170 L C 2.028 178.940 176.870 0.071 0.000 1.095 170 L CA 1.549 56.405 54.840 0.026 0.000 0.770 170 L CB -0.621 41.414 42.059 -0.041 0.000 0.914 170 L HN 0.030 nan 8.230 nan 0.000 0.439 171 A N -0.738 122.108 122.820 0.043 0.000 1.835 171 A HA -0.275 4.045 4.320 -0.000 0.000 0.215 171 A C 2.273 179.932 177.584 0.124 0.000 1.199 171 A CA 1.832 53.914 52.037 0.075 0.000 0.615 171 A CB -1.016 18.004 19.000 0.034 0.000 0.838 171 A HN 0.568 nan 8.150 nan 0.000 0.444 172 Q N -0.322 119.533 119.800 0.091 0.000 2.112 172 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 172 Q C 2.001 178.152 176.000 0.252 0.000 0.987 172 Q CA 2.581 58.457 55.803 0.123 0.000 0.858 172 Q CB -0.800 27.967 28.738 0.048 0.000 0.905 172 Q HN 0.592 nan 8.270 nan 0.000 0.420 173 T N 0.414 115.105 114.554 0.229 0.000 2.821 173 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 173 T C 2.036 176.925 174.700 0.314 0.000 1.046 173 T CA 1.334 63.624 62.100 0.316 0.000 1.139 173 T CB -0.133 68.894 68.868 0.265 0.000 0.871 173 T HN 0.240 nan 8.240 nan 0.000 0.454 174 S N 0.141 115.987 115.700 0.242 0.000 2.387 174 S HA -0.028 4.442 4.470 -0.000 0.000 0.226 174 S C 1.673 176.395 174.600 0.203 0.000 1.026 174 S CA 0.599 58.918 58.200 0.199 0.000 0.972 174 S CB -0.349 62.947 63.200 0.161 0.000 0.814 174 S HN 0.637 nan 8.310 nan 0.000 0.477 175 Y N 0.842 121.214 120.300 0.121 0.000 2.263 175 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 175 Y C 1.984 177.971 175.900 0.145 0.000 1.130 175 Y CA 1.219 59.364 58.100 0.075 0.000 1.179 175 Y CB -0.307 38.223 38.460 0.116 0.000 0.998 175 Y HN 0.274 nan 8.280 nan 0.000 0.532 176 F N 0.287 120.382 119.950 0.242 0.000 2.171 176 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 176 F C 1.775 177.651 175.800 0.126 0.000 1.090 176 F CA 1.342 59.451 58.000 0.183 0.000 1.293 176 F CB -0.512 38.599 39.000 0.184 0.000 1.013 176 F HN 0.082 nan 8.300 nan 0.000 0.486 177 M N 0.016 119.632 119.600 0.027 0.000 2.394 177 M HA 0.060 4.540 4.480 -0.000 0.000 0.264 177 M C 2.331 178.675 176.300 0.074 0.000 1.073 177 M CA 1.112 56.415 55.300 0.006 0.000 1.111 177 M CB -1.942 30.746 32.600 0.147 0.000 1.401 177 M HN 0.257 nan 8.290 nan 0.000 0.448 178 A N -0.677 122.090 122.820 -0.088 0.000 1.970 178 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 178 A C 2.252 179.758 177.584 -0.131 0.000 1.170 178 A CA 1.566 53.473 52.037 -0.217 0.000 0.645 178 A CB -0.790 17.839 19.000 -0.618 0.000 0.816 178 A HN 0.413 nan 8.150 nan 0.000 0.447 179 T N 0.885 115.388 114.554 -0.085 0.000 2.867 179 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 179 T C 1.699 176.580 174.700 0.301 0.000 1.057 179 T CA 1.365 63.616 62.100 0.250 0.000 1.136 179 T CB -0.293 68.769 68.868 0.324 0.000 0.874 179 T HN 0.494 nan 8.240 nan 0.000 0.466 180 N N 1.368 120.166 118.700 0.163 0.000 2.300 180 N HA -0.038 4.702 4.740 -0.000 0.000 0.179 180 N C 2.241 177.882 175.510 0.218 0.000 1.016 180 N CA 1.241 54.406 53.050 0.191 0.000 0.876 180 N CB -0.310 38.219 38.487 0.071 0.000 0.979 180 N HN 0.507 nan 8.380 nan 0.000 0.432 181 S N 1.068 116.830 115.700 0.103 0.000 2.419 181 S HA -0.020 4.450 4.470 -0.000 0.000 0.233 181 S C 2.085 176.667 174.600 -0.030 0.000 1.016 181 S CA 0.566 58.657 58.200 -0.181 0.000 0.974 181 S CB -0.540 62.593 63.200 -0.112 0.000 0.786 181 S HN 0.207 nan 8.310 nan 0.000 0.492 182 L N 0.303 121.595 121.223 0.116 0.000 2.072 182 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 182 L C 3.052 180.033 176.870 0.185 0.000 1.079 182 L CA 1.371 56.292 54.840 0.135 0.000 0.752 182 L CB -0.593 41.540 42.059 0.124 0.000 0.906 182 L HN 0.428 nan 8.230 nan 0.000 0.436 183 H N -0.126 119.023 119.070 0.132 0.000 2.284 183 H HA -0.050 4.505 4.556 -0.000 0.000 0.304 183 H C 2.294 177.695 175.328 0.121 0.000 1.069 183 H CA 1.546 57.673 56.048 0.131 0.000 1.327 183 H CB 0.129 29.958 29.762 0.112 0.000 1.387 183 H HN 0.264 nan 8.280 nan 0.000 0.498 184 L N 0.317 121.677 121.223 0.228 0.000 2.127 184 L HA 0.001 4.341 4.340 -0.000 0.000 0.203 184 L C 1.606 178.465 176.870 -0.017 0.000 1.080 184 L CA 0.866 55.782 54.840 0.126 0.000 0.768 184 L CB -0.181 42.001 42.059 0.204 0.000 0.924 184 L HN 0.225 nan 8.230 nan 0.000 0.444 185 T N -3.231 111.198 114.554 -0.209 0.000 2.937 185 T HA 0.300 4.650 4.350 -0.000 0.000 0.283 185 T C 0.694 175.189 174.700 -0.342 0.000 1.012 185 T CA 0.029 61.847 62.100 -0.469 0.000 0.997 185 T CB 1.681 69.788 68.868 -1.268 0.000 1.136 185 T HN 0.148 nan 8.240 nan 0.000 0.551 186 T N -0.949 113.391 114.554 -0.357 0.000 3.215 186 T HA 0.265 4.615 4.350 -0.000 0.000 0.271 186 T C 0.907 175.548 174.700 -0.099 0.000 1.012 186 T CA -0.511 61.422 62.100 -0.278 0.000 0.899 186 T CB -0.678 68.125 68.868 -0.107 0.000 1.089 186 T HN 0.419 nan 8.240 nan 0.000 0.552 187 F N 3.174 123.094 119.950 -0.051 0.000 2.184 187 F HA -0.145 4.382 4.527 0.000 0.000 0.301 187 F C 2.614 178.459 175.800 0.075 0.000 1.076 187 F CA 0.838 58.892 58.000 0.091 0.000 1.295 187 F CB -1.297 37.773 39.000 0.118 0.000 1.026 187 F HN 0.323 nan 8.300 nan 0.000 0.494 188 S N -0.029 115.770 115.700 0.165 0.000 2.440 188 S HA -0.192 4.278 4.470 -0.000 0.000 0.240 188 S C 1.815 176.453 174.600 0.063 0.000 1.014 188 S CA 1.212 59.475 58.200 0.105 0.000 0.980 188 S CB -0.615 62.562 63.200 -0.037 0.000 0.775 188 S HN 0.445 nan 8.310 nan 0.000 0.499 189 L N -0.161 121.090 121.223 0.047 0.000 2.640 189 L HA 0.257 4.597 4.340 -0.000 0.000 0.230 189 L C 1.924 178.880 176.870 0.144 0.000 1.123 189 L CA 0.193 55.089 54.840 0.093 0.000 0.900 189 L CB -0.042 42.145 42.059 0.213 0.000 1.146 189 L HN 0.271 nan 8.230 nan 0.000 0.484 190 Q N -1.612 118.244 119.800 0.093 0.000 2.313 190 Q HA 0.208 4.548 4.340 -0.000 0.000 0.263 190 Q C -0.717 174.987 176.000 -0.493 0.000 0.820 190 Q CA 0.186 55.860 55.803 -0.215 0.000 0.974 190 Q CB 1.107 29.526 28.738 -0.530 0.000 1.156 190 Q HN 0.230 nan 8.270 nan 0.000 0.517 191 Y N 0.663 121.130 120.300 0.279 0.000 2.512 191 Y HA 0.321 4.871 4.550 -0.000 0.000 0.348 191 Y C 0.269 176.234 175.900 0.108 0.000 0.990 191 Y CA -1.524 56.619 58.100 0.072 0.000 1.033 191 Y CB 1.305 39.725 38.460 -0.067 0.000 1.259 191 Y HN -0.129 nan 8.280 nan 0.000 0.461 192 T N -0.883 113.690 114.554 0.032 0.000 2.932 192 T HA 0.098 4.448 4.350 -0.000 0.000 0.312 192 T C -2.076 172.672 174.700 0.080 0.000 1.071 192 T CA -1.277 60.819 62.100 -0.008 0.000 1.128 192 T CB 1.015 69.792 68.868 -0.151 0.000 0.984 192 T HN 0.378 nan 8.240 nan 0.000 0.549 193 P HA -0.071 nan 4.420 nan 0.000 0.216 193 P C -1.496 175.813 177.300 0.016 0.000 1.154 193 P CA 1.288 64.487 63.100 0.165 0.000 0.865 193 P CB -1.073 30.798 31.700 0.284 0.000 0.789 194 P HA -0.114 nan 4.420 nan 0.000 0.216 194 P C 1.546 178.763 177.300 -0.138 0.000 1.150 194 P CA 1.104 63.918 63.100 -0.477 0.000 0.837 194 P CB -0.375 30.972 31.700 -0.589 0.000 0.786 195 V N -0.689 119.156 119.914 -0.116 0.000 2.323 195 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 195 V C 2.421 178.439 176.094 -0.127 0.000 1.041 195 V CA 1.524 63.742 62.300 -0.137 0.000 1.025 195 V CB -1.136 30.585 31.823 -0.170 0.000 0.656 195 V HN -0.054 nan 8.190 nan 0.000 0.451 196 V N 0.516 120.393 119.914 -0.063 0.000 2.469 196 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 196 V C 2.668 178.785 176.094 0.038 0.000 1.064 196 V CA 2.022 64.296 62.300 -0.043 0.000 1.066 196 V CB -1.038 30.840 31.823 0.092 0.000 0.667 196 V HN 0.567 nan 8.190 nan 0.000 0.461 197 A N -1.486 121.394 122.820 0.101 0.000 1.930 197 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 197 A C 2.338 180.050 177.584 0.213 0.000 1.175 197 A CA 1.996 54.136 52.037 0.172 0.000 0.627 197 A CB -1.000 18.158 19.000 0.262 0.000 0.815 197 A HN 0.577 nan 8.150 nan 0.000 0.443 198 C N -1.441 117.972 119.300 0.189 0.000 2.440 198 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 198 C C 2.744 177.910 174.990 0.293 0.000 1.295 198 C CA 1.054 60.260 59.018 0.313 0.000 1.738 198 C CB -1.099 26.667 27.740 0.044 0.000 1.987 198 C HN 0.457 nan 8.230 nan 0.000 0.492 199 V N -0.078 119.872 119.914 0.061 0.000 2.407 199 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 199 V C 2.357 178.542 176.094 0.150 0.000 1.055 199 V CA 2.222 64.535 62.300 0.022 0.000 1.049 199 V CB -0.623 31.090 31.823 -0.182 0.000 0.662 199 V HN 0.700 nan 8.190 nan 0.000 0.455 200 C N -0.433 118.962 119.300 0.158 0.000 2.450 200 C HA 0.014 4.474 4.460 -0.000 0.000 0.279 200 C C 2.452 177.521 174.990 0.131 0.000 1.335 200 C CA 0.385 59.501 59.018 0.164 0.000 1.749 200 C CB -0.912 26.912 27.740 0.140 0.000 1.963 200 C HN 0.522 nan 8.230 nan 0.000 0.501 201 I N 0.071 120.741 120.570 0.166 0.000 2.480 201 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 201 I C 2.556 178.671 176.117 -0.004 0.000 1.124 201 I CA 1.325 62.655 61.300 0.050 0.000 1.444 201 I CB -0.608 37.355 38.000 -0.062 0.000 1.098 201 I HN 0.358 nan 8.210 nan 0.000 0.428 202 H N 1.180 120.309 119.070 0.099 0.000 2.421 202 H HA -0.190 4.366 4.556 -0.000 0.000 0.298 202 H C 1.863 177.161 175.328 -0.050 0.000 1.087 202 H CA 1.654 57.781 56.048 0.131 0.000 1.330 202 H CB 0.088 29.987 29.762 0.228 0.000 1.388 202 H HN 0.199 nan 8.280 nan 0.000 0.526 203 L N 0.152 121.301 121.223 -0.124 0.000 2.049 203 L HA 0.158 4.498 4.340 -0.000 0.000 0.203 203 L C 2.409 178.972 176.870 -0.511 0.000 1.074 203 L CA 1.908 56.489 54.840 -0.432 0.000 0.749 203 L CB -1.349 40.472 42.059 -0.398 0.000 0.907 203 L HN 0.273 nan 8.230 nan 0.000 0.439 204 A N -1.532 121.178 122.820 -0.184 0.000 2.131 204 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 204 A C 2.338 179.975 177.584 0.088 0.000 1.158 204 A CA 1.681 53.766 52.037 0.080 0.000 0.665 204 A CB -1.445 17.654 19.000 0.165 0.000 0.795 204 A HN 0.649 nan 8.150 nan 0.000 0.460 205 C N -0.985 118.296 119.300 -0.031 0.000 2.485 205 C HA 0.057 4.517 4.460 -0.000 0.000 0.278 205 C C 2.678 177.659 174.990 -0.016 0.000 1.356 205 C CA 0.687 59.720 59.018 0.026 0.000 1.747 205 C CB -0.603 27.096 27.740 -0.070 0.000 2.001 205 C HN 0.571 nan 8.230 nan 0.000 0.501 206 K N -0.103 120.182 120.400 -0.192 0.000 2.025 206 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 206 K C 1.930 178.549 176.600 0.031 0.000 1.049 206 K CA 1.332 57.512 56.287 -0.180 0.000 0.933 206 K CB -0.362 31.913 32.500 -0.375 0.000 0.714 206 K HN 0.547 nan 8.250 nan 0.000 0.438 207 W N 1.434 122.725 121.300 -0.015 0.000 2.350 207 W HA -0.061 4.599 4.660 0.000 0.000 0.289 207 W C 1.911 178.440 176.519 0.016 0.000 1.215 207 W CA 0.760 58.104 57.345 -0.001 0.000 1.236 207 W CB -0.856 28.601 29.460 -0.004 0.000 1.130 207 W HN 0.002 nan 8.180 nan 0.000 0.541 208 S N -0.839 115.016 115.700 0.259 0.000 2.575 208 S HA -0.053 4.417 4.470 -0.000 0.000 0.215 208 S C 0.720 175.424 174.600 0.173 0.000 0.966 208 S CA 0.014 58.320 58.200 0.177 0.000 0.911 208 S CB -0.673 62.620 63.200 0.156 0.000 0.780 208 S HN 0.404 nan 8.310 nan 0.000 0.514 209 N N 0.455 119.251 118.700 0.160 0.000 2.708 209 N HA -0.224 4.516 4.740 -0.000 0.000 0.251 209 N C -0.891 174.743 175.510 0.207 0.000 1.017 209 N CA 0.115 53.246 53.050 0.135 0.000 0.742 209 N CB -0.572 37.980 38.487 0.109 0.000 0.943 209 N HN 0.560 nan 8.380 nan 0.000 0.539 210 W N 1.550 122.844 121.300 -0.011 0.000 2.429 210 W HA 0.497 5.157 4.660 -0.000 0.000 0.314 210 W C -0.402 176.107 176.519 -0.017 0.000 1.062 210 W CA -0.987 56.348 57.345 -0.017 0.000 1.211 210 W CB 0.977 30.416 29.460 -0.034 0.000 1.305 210 W HN 0.092 nan 8.180 nan 0.000 0.476 211 E N 6.003 126.018 120.200 -0.308 0.000 2.103 211 E HA 0.278 4.628 4.350 -0.000 0.000 0.254 211 E C -0.120 176.068 176.600 -0.687 0.000 0.940 211 E CA -0.317 55.869 56.400 -0.356 0.000 0.771 211 E CB -0.195 29.439 29.700 -0.111 0.000 1.153 211 E HN 0.427 nan 8.360 nan 0.000 0.428 212 I N 5.715 125.669 120.570 -1.027 0.000 2.943 212 I HA -0.068 4.102 4.170 -0.000 0.000 0.296 212 I C -1.625 174.281 176.117 -0.351 0.000 1.220 212 I CA -0.995 59.689 61.300 -1.026 0.000 1.409 212 I CB -0.107 37.346 38.000 -0.912 0.000 1.374 212 I HN 0.385 nan 8.210 nan 0.000 0.545 213 P HA -0.034 nan 4.420 nan 0.000 0.264 213 P C -0.547 176.736 177.300 -0.028 0.000 1.179 213 P CA -0.088 62.967 63.100 -0.076 0.000 0.763 213 P CB 0.355 32.038 31.700 -0.028 0.000 0.806 214 V N 3.676 123.585 119.914 -0.010 0.000 2.427 214 V HA 0.022 4.142 4.120 -0.000 0.000 0.268 214 V C 0.639 176.690 176.094 -0.072 0.000 1.046 214 V CA -0.045 62.224 62.300 -0.052 0.000 0.970 214 V CB 0.440 32.200 31.823 -0.104 0.000 1.001 214 V HN 0.571 nan 8.190 nan 0.000 0.476 215 S N 4.108 119.771 115.700 -0.061 0.000 2.784 215 S HA -0.021 4.449 4.470 -0.000 0.000 0.322 215 S C 0.985 175.561 174.600 -0.041 0.000 1.234 215 S CA 0.190 58.367 58.200 -0.038 0.000 1.064 215 S CB -0.161 63.057 63.200 0.031 0.000 0.787 215 S HN 1.140 nan 8.310 nan 0.000 0.506 216 T N 1.922 116.458 114.554 -0.031 0.000 2.240 216 T HA -0.150 4.200 4.350 -0.000 0.000 0.188 216 T C 0.182 174.862 174.700 -0.033 0.000 1.092 216 T CA 0.450 62.534 62.100 -0.026 0.000 1.595 216 T CB -0.702 68.157 68.868 -0.015 0.000 1.014 216 T HN 0.788 nan 8.240 nan 0.000 0.439 217 D N 1.858 122.232 120.400 -0.044 0.000 2.704 217 D HA -0.105 4.535 4.640 -0.000 0.000 0.232 217 D C 0.640 176.899 176.300 -0.067 0.000 1.183 217 D CA 2.210 56.179 54.000 -0.051 0.000 0.647 217 D CB -1.130 39.650 40.800 -0.033 0.000 1.013 217 D HN 1.194 nan 8.370 nan 0.000 0.415 218 G N -0.321 108.416 108.800 -0.105 0.000 2.696 218 G HA2 0.364 4.324 3.960 -0.000 0.000 0.151 218 G HA3 0.364 4.324 3.960 -0.000 0.000 0.151 218 G C -0.934 173.828 174.900 -0.229 0.000 1.197 218 G CA -0.597 44.428 45.100 -0.125 0.000 1.053 218 G HN 0.225 nan 8.290 nan 0.000 0.546 219 K N 0.837 121.126 120.400 -0.186 0.000 2.258 219 K HA 0.350 4.670 4.320 -0.000 0.000 0.264 219 K C -0.385 176.030 176.600 -0.308 0.000 1.007 219 K CA -0.324 55.786 56.287 -0.296 0.000 0.941 219 K CB 0.410 32.689 32.500 -0.369 0.000 0.966 219 K HN 0.412 nan 8.250 nan 0.000 0.480 220 H N 1.550 120.328 119.070 -0.487 0.000 2.546 220 H HA -0.024 4.532 4.556 0.000 0.000 0.365 220 H C 1.218 176.194 175.328 -0.587 0.000 1.220 220 H CA -0.298 55.282 56.048 -0.780 0.000 1.386 220 H CB 0.542 29.185 29.762 -1.866 0.000 1.510 220 H HN 0.880 nan 8.280 nan 0.000 0.591 221 W N 1.962 123.116 121.300 -0.243 0.000 2.321 221 W HA -0.212 4.448 4.660 -0.000 0.000 0.306 221 W C 1.249 177.857 176.519 0.149 0.000 1.217 221 W CA 1.112 58.470 57.345 0.022 0.000 1.257 221 W CB -1.290 28.181 29.460 0.018 0.000 1.145 221 W HN 0.730 nan 8.180 nan 0.000 0.509 222 W N 1.673 122.431 121.300 -0.904 0.000 2.721 222 W HA 0.159 4.819 4.660 0.000 0.000 0.245 222 W C 1.310 177.626 176.519 -0.339 0.000 1.276 222 W CA 1.020 57.828 57.345 -0.895 0.000 1.342 222 W CB -1.313 27.328 29.460 -1.366 0.000 1.135 222 W HN -0.032 nan 8.180 nan 0.000 0.654 223 E N -0.633 119.343 120.200 -0.374 0.000 2.489 223 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 223 E C 0.288 176.652 176.600 -0.393 0.000 1.057 223 E CA 0.260 56.451 56.400 -0.349 0.000 0.866 223 E CB -0.142 29.243 29.700 -0.525 0.000 0.916 223 E HN 0.439 nan 8.360 nan 0.000 0.500 224 Y N -1.518 118.765 120.300 -0.028 0.000 2.584 224 Y HA 0.121 4.671 4.550 -0.000 0.000 0.254 224 Y C 1.186 177.146 175.900 0.101 0.000 1.177 224 Y CA -0.122 58.004 58.100 0.043 0.000 1.216 224 Y CB 1.035 39.538 38.460 0.072 0.000 1.172 224 Y HN -0.083 nan 8.280 nan 0.000 0.529 225 V N -1.488 118.538 119.914 0.186 0.000 3.431 225 V HA 0.159 4.279 4.120 -0.000 0.000 0.255 225 V C -0.218 175.915 176.094 0.065 0.000 1.403 225 V CA 0.414 62.826 62.300 0.186 0.000 1.101 225 V CB 1.252 33.233 31.823 0.263 0.000 0.891 225 V HN 0.219 nan 8.190 nan 0.000 0.446 226 D N -0.835 119.575 120.400 0.017 0.000 2.747 226 D HA 0.302 4.942 4.640 -0.000 0.000 0.218 226 D C 0.156 176.434 176.300 -0.035 0.000 1.230 226 D CA 0.447 54.427 54.000 -0.035 0.000 0.774 226 D CB 2.266 43.023 40.800 -0.072 0.000 1.667 226 D HN 0.000 nan 8.370 nan 0.000 0.499 227 A N 2.044 124.832 122.820 -0.053 0.000 2.123 227 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 227 A C 1.708 179.265 177.584 -0.045 0.000 1.152 227 A CA 1.704 53.708 52.037 -0.054 0.000 0.728 227 A CB -0.255 18.706 19.000 -0.065 0.000 0.814 227 A HN 0.624 nan 8.150 nan 0.000 0.464 228 T N -2.865 111.651 114.554 -0.063 0.000 3.081 228 T HA 0.237 4.587 4.350 -0.000 0.000 0.250 228 T C 0.472 175.108 174.700 -0.108 0.000 1.100 228 T CA 0.206 62.261 62.100 -0.076 0.000 1.038 228 T CB -0.549 68.269 68.868 -0.084 0.000 0.962 228 T HN -0.038 nan 8.240 nan 0.000 0.516 229 V N 3.578 123.419 119.914 -0.122 0.000 2.715 229 V HA 0.450 4.570 4.120 -0.000 0.000 0.299 229 V C 0.853 176.767 176.094 -0.300 0.000 1.054 229 V CA -0.152 61.992 62.300 -0.260 0.000 1.077 229 V CB 0.706 32.337 31.823 -0.320 0.000 0.972 229 V HN 0.749 nan 8.190 nan 0.000 0.484 230 T N 1.704 115.969 114.554 -0.482 0.000 2.916 230 T HA 0.494 4.844 4.350 -0.000 0.000 0.292 230 T C 0.484 174.693 174.700 -0.819 0.000 1.055 230 T CA -0.677 61.156 62.100 -0.445 0.000 1.009 230 T CB 1.718 70.435 68.868 -0.251 0.000 1.118 230 T HN 0.317 nan 8.240 nan 0.000 0.497 231 L N 1.055 121.812 121.223 -0.777 0.000 2.079 231 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 231 L C 2.296 178.826 176.870 -0.567 0.000 1.081 231 L CA 2.021 56.325 54.840 -0.892 0.000 0.752 231 L CB -1.006 40.769 42.059 -0.473 0.000 0.896 231 L HN 0.822 nan 8.230 nan 0.000 0.433 232 E N -0.338 119.643 120.200 -0.364 0.000 2.070 232 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 232 E C 1.994 178.424 176.600 -0.284 0.000 1.004 232 E CA 1.745 57.993 56.400 -0.253 0.000 0.805 232 E CB -0.683 28.913 29.700 -0.172 0.000 0.744 232 E HN 0.456 nan 8.360 nan 0.000 0.451 233 L N 0.412 121.427 121.223 -0.347 0.000 1.970 233 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 233 L C 2.035 178.657 176.870 -0.414 0.000 1.071 233 L CA 1.644 56.272 54.840 -0.354 0.000 0.751 233 L CB -0.570 41.255 42.059 -0.391 0.000 0.889 233 L HN 0.169 nan 8.230 nan 0.000 0.432 234 L N -0.417 120.462 121.223 -0.573 0.000 2.137 234 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 234 L C 2.127 178.762 176.870 -0.392 0.000 1.085 234 L CA 1.369 55.839 54.840 -0.617 0.000 0.760 234 L CB -0.822 40.598 42.059 -1.065 0.000 0.893 234 L HN 0.397 nan 8.230 nan 0.000 0.434 235 D N -0.706 119.509 120.400 -0.308 0.000 2.137 235 D HA -0.165 4.475 4.640 -0.000 0.000 0.202 235 D C 2.035 178.323 176.300 -0.020 0.000 0.970 235 D CA 0.944 54.899 54.000 -0.076 0.000 0.837 235 D CB 0.078 40.831 40.800 -0.079 0.000 0.981 235 D HN 0.399 nan 8.370 nan 0.000 0.475 236 E N 0.664 120.822 120.200 -0.070 0.000 2.051 236 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 236 E C 2.211 178.836 176.600 0.042 0.000 0.991 236 E CA 0.630 57.036 56.400 0.010 0.000 0.799 236 E CB -0.073 29.606 29.700 -0.036 0.000 0.748 236 E HN 0.191 nan 8.360 nan 0.000 0.449 237 L N 0.400 121.566 121.223 -0.094 0.000 2.141 237 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 237 L C 2.692 179.614 176.870 0.088 0.000 1.094 237 L CA 1.284 56.049 54.840 -0.126 0.000 0.763 237 L CB -0.470 41.265 42.059 -0.539 0.000 0.908 237 L HN 0.225 nan 8.230 nan 0.000 0.437 238 T N -1.789 112.816 114.554 0.085 0.000 2.737 238 T HA -0.234 4.116 4.350 -0.000 0.000 0.265 238 T C 1.881 176.704 174.700 0.205 0.000 1.038 238 T CA 1.572 63.771 62.100 0.166 0.000 1.144 238 T CB -0.190 68.763 68.868 0.142 0.000 0.866 238 T HN 0.389 nan 8.240 nan 0.000 0.434 239 H N 1.136 120.254 119.070 0.080 0.000 2.353 239 H HA 0.016 4.572 4.556 0.000 0.000 0.300 239 H C 2.252 177.662 175.328 0.137 0.000 1.090 239 H CA 2.102 58.196 56.048 0.077 0.000 1.327 239 H CB -0.191 29.600 29.762 0.048 0.000 1.383 239 H HN 0.443 nan 8.280 nan 0.000 0.508 240 E N -0.763 119.515 120.200 0.130 0.000 2.153 240 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 240 E C 2.076 178.834 176.600 0.263 0.000 0.988 240 E CA 0.863 57.346 56.400 0.138 0.000 0.811 240 E CB -0.310 29.558 29.700 0.279 0.000 0.746 240 E HN 0.620 nan 8.360 nan 0.000 0.466 241 F N 0.559 120.625 119.950 0.193 0.000 2.163 241 F HA -0.144 4.382 4.527 -0.000 0.000 0.297 241 F C 1.879 177.711 175.800 0.053 0.000 1.094 241 F CA 0.431 58.523 58.000 0.153 0.000 1.290 241 F CB 0.166 39.318 39.000 0.254 0.000 1.017 241 F HN 0.025 nan 8.300 nan 0.000 0.483 242 L N 0.154 121.456 121.223 0.130 0.000 2.083 242 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 242 L C 2.404 179.283 176.870 0.015 0.000 1.083 242 L CA 1.293 56.135 54.840 0.003 0.000 0.752 242 L CB -0.802 41.281 42.059 0.039 0.000 0.899 242 L HN 0.240 nan 8.230 nan 0.000 0.433 243 Q N -0.115 119.672 119.800 -0.022 0.000 2.170 243 Q HA -0.178 4.162 4.340 -0.000 0.000 0.203 243 Q C 2.314 178.317 176.000 0.004 0.000 0.976 243 Q CA 1.295 57.069 55.803 -0.048 0.000 0.858 243 Q CB -0.027 28.627 28.738 -0.139 0.000 0.907 243 Q HN 0.549 nan 8.270 nan 0.000 0.433 244 I N 0.455 121.057 120.570 0.053 0.000 2.142 244 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 244 I C 2.152 178.306 176.117 0.062 0.000 1.078 244 I CA 1.098 62.437 61.300 0.065 0.000 1.343 244 I CB -0.256 37.812 38.000 0.113 0.000 1.046 244 I HN 0.241 nan 8.210 nan 0.000 0.405 245 L N 0.379 121.642 121.223 0.067 0.000 2.187 245 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 245 L C 2.256 179.132 176.870 0.009 0.000 1.100 245 L CA 1.138 55.989 54.840 0.018 0.000 0.765 245 L CB -0.347 41.681 42.059 -0.053 0.000 0.904 245 L HN 0.234 nan 8.230 nan 0.000 0.437 246 E N 0.038 120.245 120.200 0.011 0.000 2.481 246 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 246 E C 1.380 177.982 176.600 0.003 0.000 1.047 246 E CA 0.638 57.043 56.400 0.008 0.000 0.867 246 E CB 0.223 29.930 29.700 0.012 0.000 0.858 246 E HN 0.294 nan 8.360 nan 0.000 0.513 247 K N -0.146 120.255 120.400 0.002 0.000 2.358 247 K HA 0.100 4.420 4.320 -0.000 0.000 0.200 247 K C 0.389 176.983 176.600 -0.010 0.000 1.030 247 K CA 0.351 56.634 56.287 -0.006 0.000 1.097 247 K CB 0.675 33.169 32.500 -0.010 0.000 0.862 247 K HN 0.122 nan 8.250 nan 0.000 0.534 248 T N -0.442 114.110 114.554 -0.003 0.000 2.855 248 T HA 0.057 4.407 4.350 -0.000 0.000 0.314 248 T C -1.908 172.785 174.700 -0.012 0.000 1.077 248 T CA -1.241 60.856 62.100 -0.005 0.000 1.095 248 T CB 0.853 69.724 68.868 0.004 0.000 0.987 248 T HN -0.234 nan 8.240 nan 0.000 0.546 249 P HA -0.137 nan 4.420 nan 0.000 0.216 249 P C 0.955 178.247 177.300 -0.013 0.000 1.167 249 P CA 1.132 64.221 63.100 -0.018 0.000 0.914 249 P CB -0.093 31.595 31.700 -0.019 0.000 0.793 250 N N -0.048 118.646 118.700 -0.011 0.000 2.482 250 N HA -0.001 4.739 4.740 -0.000 0.000 0.220 250 N C 0.133 175.637 175.510 -0.010 0.000 1.255 250 N CA 0.563 53.607 53.050 -0.010 0.000 0.850 250 N CB -0.411 38.070 38.487 -0.010 0.000 1.127 250 N HN 0.243 nan 8.380 nan 0.000 0.475 251 R N 0.023 120.517 120.500 -0.009 0.000 2.522 251 R HA 0.344 4.684 4.340 -0.000 0.000 0.314 251 R C -0.675 175.621 176.300 -0.006 0.000 1.178 251 R CA -0.049 56.047 56.100 -0.007 0.000 1.294 251 R CB 0.660 30.957 30.300 -0.006 0.000 1.345 251 R HN 0.048 nan 8.270 nan 0.000 0.710 261 C N 0.000 119.294 119.300 -0.010 0.000 2.653 261 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 261 C CA 0.000 59.011 59.018 -0.012 0.000 1.963 261 C CB 0.000 27.732 27.740 -0.013 0.000 2.134 261 C HN 0.000 nan 8.230 nan 0.000 0.568