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 3mp5_1_B DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPMDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK NINCSIEESF QRFDAILKAA QSANISVRGY VSCALGCPYE DATA SEQUENCE GKISPAKVAE VTKKFYSMGC YEISLGDTIG VGTPGIMKDM LSAVMQEVPL DATA SEQUENCE AALAVHCHDT YGQALANTLM ALQMGVSVVD SSVAGLGGCP YAQGASGNLA DATA SEQUENCE TEDLVYMLEG LGIHTGVNLQ KLLEAGNFIC QALNRKTSSK VAQATC 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.695 174.700 -0.009 0.000 1.109 28 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 28 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 29 L N 3.616 124.834 121.223 -0.008 0.000 2.477 29 L HA 0.316 4.654 4.340 -0.004 0.000 0.272 29 L C -1.542 175.325 176.870 -0.006 0.000 1.157 29 L CA -1.362 53.474 54.840 -0.008 0.000 0.889 29 L CB 0.303 42.358 42.059 -0.008 0.000 1.158 29 L HN 0.522 nan 8.230 nan 0.000 0.473 30 P HA 0.047 nan 4.420 nan 0.000 0.269 30 P C -0.384 176.919 177.300 0.005 0.000 1.209 30 P CA -0.368 62.732 63.100 -0.000 0.000 0.776 30 P CB 0.915 32.616 31.700 0.001 0.000 0.876 31 K N 1.154 121.558 120.400 0.007 0.000 2.366 31 K HA 0.037 4.355 4.320 -0.004 0.000 0.198 31 K C 0.940 177.563 176.600 0.038 0.000 1.044 31 K CA 1.014 57.308 56.287 0.012 0.000 0.973 31 K CB 0.030 32.530 32.500 -0.001 0.000 0.767 31 K HN 0.412 nan 8.250 nan 0.000 0.475 32 R N 0.088 120.613 120.500 0.042 0.000 2.673 32 R HA 0.512 4.850 4.340 -0.004 0.000 0.281 32 R C -1.294 175.038 176.300 0.053 0.000 0.991 32 R CA -0.784 55.365 56.100 0.083 0.000 0.896 32 R CB 2.093 32.452 30.300 0.098 0.000 1.201 32 R HN -0.236 nan 8.270 nan 0.000 0.457 33 V N 2.087 122.030 119.914 0.048 0.000 2.638 33 V HA 0.318 4.436 4.120 -0.004 0.000 0.306 33 V C -0.247 175.853 176.094 0.010 0.000 1.052 33 V CA -0.918 61.393 62.300 0.017 0.000 0.885 33 V CB 2.383 34.204 31.823 -0.003 0.000 0.999 33 V HN 0.554 nan 8.190 nan 0.000 0.424 34 K N 5.224 125.629 120.400 0.008 0.000 2.267 34 K HA 0.505 4.823 4.320 -0.004 0.000 0.282 34 K C -0.785 175.806 176.600 -0.014 0.000 1.078 34 K CA -0.371 55.917 56.287 0.003 0.000 0.903 34 K CB 0.606 33.117 32.500 0.017 0.000 1.111 34 K HN 0.608 nan 8.250 nan 0.000 0.475 35 I N 4.558 125.111 120.570 -0.027 0.000 2.352 35 I HA 0.065 4.233 4.170 -0.004 0.000 0.290 35 I C -0.062 176.036 176.117 -0.030 0.000 1.036 35 I CA -0.728 60.551 61.300 -0.035 0.000 1.336 35 I CB 1.515 39.489 38.000 -0.045 0.000 1.407 35 I HN 0.180 nan 8.210 nan 0.000 0.497 36 V N 6.248 126.147 119.914 -0.024 0.000 2.304 36 V HA 0.115 4.232 4.120 -0.004 0.000 0.269 36 V C 0.243 176.336 176.094 -0.003 0.000 1.036 36 V CA -0.564 61.733 62.300 -0.004 0.000 0.840 36 V CB 1.032 32.866 31.823 0.018 0.000 1.036 36 V HN 0.640 nan 8.190 nan 0.000 0.466 37 E N 4.513 124.710 120.200 -0.005 0.000 2.217 37 E HA 0.161 4.509 4.350 -0.004 0.000 0.279 37 E C 0.498 177.122 176.600 0.039 0.000 1.068 37 E CA -0.101 56.299 56.400 0.000 0.000 0.882 37 E CB 1.293 30.988 29.700 -0.008 0.000 1.039 37 E HN 0.518 nan 8.360 nan 0.000 0.418 38 V N 2.427 122.366 119.914 0.041 0.000 3.427 38 V HA 0.409 4.526 4.120 -0.004 0.000 0.305 38 V C 1.458 177.594 176.094 0.070 0.000 1.412 38 V CA 0.462 62.816 62.300 0.090 0.000 1.086 38 V CB 0.248 32.165 31.823 0.157 0.000 0.964 38 V HN 0.591 nan 8.190 nan 0.000 0.439 39 G N 2.459 111.286 108.800 0.045 0.000 2.476 39 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.218 39 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.218 39 G C 0.222 175.155 174.900 0.056 0.000 1.164 39 G CA 1.567 46.693 45.100 0.043 0.000 0.768 39 G HN 0.638 nan 8.290 nan 0.000 0.560 40 P HA -0.015 nan 4.420 nan 0.000 0.226 40 P C 1.546 178.884 177.300 0.064 0.000 1.153 40 P CA 0.958 64.100 63.100 0.070 0.000 0.777 40 P CB 0.181 31.932 31.700 0.086 0.000 0.794 41 M N 0.180 119.822 119.600 0.069 0.000 2.886 41 M HA 0.062 4.540 4.480 -0.004 0.000 0.199 41 M C 1.686 178.016 176.300 0.049 0.000 1.435 41 M CA 1.269 56.602 55.300 0.055 0.000 1.387 41 M CB -1.232 31.406 32.600 0.063 0.000 0.981 41 M HN -0.253 nan 8.290 nan 0.000 0.533 42 D N -0.028 120.408 120.400 0.061 0.000 2.149 42 D HA -0.098 4.539 4.640 -0.004 0.000 0.198 42 D C 1.747 178.101 176.300 0.090 0.000 0.990 42 D CA 1.880 55.927 54.000 0.078 0.000 0.839 42 D CB -0.408 40.476 40.800 0.139 0.000 0.948 42 D HN 0.596 nan 8.370 nan 0.000 0.460 43 G N -0.188 108.657 108.800 0.076 0.000 2.402 43 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.216 43 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.216 43 G C 1.480 176.406 174.900 0.044 0.000 1.162 43 G CA 0.476 45.611 45.100 0.059 0.000 0.777 43 G HN 0.302 nan 8.290 nan 0.000 0.539 44 L N 0.079 121.327 121.223 0.041 0.000 2.375 44 L HA 0.208 4.546 4.340 -0.004 0.000 0.215 44 L C 2.662 179.553 176.870 0.034 0.000 1.108 44 L CA 0.754 55.612 54.840 0.030 0.000 0.830 44 L CB -0.711 41.366 42.059 0.030 0.000 0.959 44 L HN 0.283 nan 8.230 nan 0.000 0.457 45 Q N 0.243 120.069 119.800 0.044 0.000 2.012 45 Q HA -0.273 4.064 4.340 -0.004 0.000 0.211 45 Q C 0.908 176.940 176.000 0.054 0.000 1.009 45 Q CA 1.814 57.648 55.803 0.053 0.000 0.866 45 Q CB -0.154 28.617 28.738 0.055 0.000 0.945 45 Q HN 0.489 nan 8.270 nan 0.000 0.414 46 N N 0.757 119.483 118.700 0.044 0.000 2.868 46 N HA 0.070 4.807 4.740 -0.004 0.000 0.252 46 N C -1.524 173.992 175.510 0.010 0.000 1.130 46 N CA -0.007 53.057 53.050 0.024 0.000 1.026 46 N CB 0.371 38.866 38.487 0.014 0.000 1.335 46 N HN 0.055 nan 8.380 nan 0.000 0.516 47 E N 1.975 122.180 120.200 0.008 0.000 2.313 47 E HA 0.161 4.509 4.350 -0.004 0.000 0.280 47 E C -0.149 176.448 176.600 -0.004 0.000 0.898 47 E CA -0.551 55.848 56.400 -0.002 0.000 0.803 47 E CB 0.914 30.614 29.700 -0.000 0.000 1.286 47 E HN 0.171 nan 8.360 nan 0.000 0.401 48 K N 1.769 122.162 120.400 -0.013 0.000 2.001 48 K HA -0.151 4.167 4.320 -0.004 0.000 0.214 48 K C 0.303 176.897 176.600 -0.010 0.000 1.050 48 K CA 1.853 58.132 56.287 -0.014 0.000 0.934 48 K CB -0.451 32.038 32.500 -0.019 0.000 0.718 48 K HN 0.641 nan 8.250 nan 0.000 0.443 49 N N 2.808 121.500 118.700 -0.014 0.000 2.402 49 N HA 0.113 4.851 4.740 -0.004 0.000 0.259 49 N C -0.183 175.320 175.510 -0.012 0.000 1.167 49 N CA -0.387 52.654 53.050 -0.014 0.000 0.949 49 N CB -0.085 38.390 38.487 -0.019 0.000 1.212 49 N HN 0.164 nan 8.380 nan 0.000 0.493 50 I N -0.595 119.972 120.570 -0.006 0.000 2.993 50 I HA -0.031 4.137 4.170 -0.004 0.000 0.301 50 I C -0.047 176.066 176.117 -0.007 0.000 1.229 50 I CA -0.581 60.717 61.300 -0.002 0.000 1.435 50 I CB 0.132 38.133 38.000 0.002 0.000 1.328 50 I HN 0.184 nan 8.210 nan 0.000 0.584 51 V N 4.697 124.608 119.914 -0.005 0.000 2.539 51 V HA 0.254 4.372 4.120 -0.004 0.000 0.292 51 V C 0.676 176.772 176.094 0.002 0.000 1.045 51 V CA -0.598 61.697 62.300 -0.008 0.000 0.945 51 V CB 1.412 33.231 31.823 -0.007 0.000 0.993 51 V HN 1.003 nan 8.190 nan 0.000 0.464 52 S N 2.493 118.197 115.700 0.007 0.000 2.572 52 S HA 0.057 4.524 4.470 -0.004 0.000 0.279 52 S C 1.209 175.823 174.600 0.024 0.000 1.341 52 S CA 0.223 58.431 58.200 0.014 0.000 1.043 52 S CB 1.006 64.219 63.200 0.021 0.000 0.887 52 S HN 0.752 nan 8.310 nan 0.000 0.516 53 T N 3.726 118.288 114.554 0.014 0.000 2.665 53 T HA -0.051 4.297 4.350 -0.004 0.000 0.268 53 T C -0.753 173.967 174.700 0.034 0.000 1.035 53 T CA 1.844 63.952 62.100 0.013 0.000 1.151 53 T CB -1.388 67.478 68.868 -0.003 0.000 0.862 53 T HN 0.710 nan 8.240 nan 0.000 0.438 54 P HA -0.008 nan 4.420 nan 0.000 0.216 54 P C 1.643 179.005 177.300 0.104 0.000 1.150 54 P CA 0.797 63.930 63.100 0.056 0.000 0.837 54 P CB -0.245 31.485 31.700 0.050 0.000 0.786 55 V N 0.969 120.963 119.914 0.134 0.000 2.307 55 V HA -0.216 3.901 4.120 -0.004 0.000 0.245 55 V C 2.651 178.882 176.094 0.229 0.000 1.045 55 V CA 1.823 64.269 62.300 0.244 0.000 1.024 55 V CB -1.039 30.863 31.823 0.131 0.000 0.651 55 V HN 0.128 nan 8.190 nan 0.000 0.449 56 K N -0.097 120.377 120.400 0.123 0.000 2.009 56 K HA -0.180 4.138 4.320 -0.004 0.000 0.210 56 K C 2.081 178.741 176.600 0.099 0.000 1.049 56 K CA 1.921 58.269 56.287 0.101 0.000 0.929 56 K CB -0.453 32.080 32.500 0.054 0.000 0.714 56 K HN 0.374 nan 8.250 nan 0.000 0.440 57 I N 1.262 121.875 120.570 0.071 0.000 2.151 57 I HA -0.319 3.848 4.170 -0.004 0.000 0.243 57 I C 2.516 178.658 176.117 0.040 0.000 1.080 57 I CA 1.223 62.550 61.300 0.045 0.000 1.339 57 I CB -0.270 37.746 38.000 0.026 0.000 1.039 57 I HN 0.110 nan 8.210 nan 0.000 0.409 58 K N 1.258 121.684 120.400 0.044 0.000 2.063 58 K HA -0.209 4.108 4.320 -0.004 0.000 0.208 58 K C 1.960 178.516 176.600 -0.073 0.000 1.048 58 K CA 1.502 57.745 56.287 -0.073 0.000 0.928 58 K CB -0.581 31.806 32.500 -0.188 0.000 0.713 58 K HN 0.169 nan 8.250 nan 0.000 0.442 59 L N 0.595 121.913 121.223 0.159 0.000 2.017 59 L HA -0.043 4.295 4.340 -0.004 0.000 0.208 59 L C 1.966 178.887 176.870 0.085 0.000 1.073 59 L CA 1.692 56.657 54.840 0.209 0.000 0.745 59 L CB -0.389 41.828 42.059 0.264 0.000 0.894 59 L HN 0.276 nan 8.230 nan 0.000 0.432 60 I N -0.330 120.285 120.570 0.074 0.000 2.226 60 I HA -0.254 3.914 4.170 -0.004 0.000 0.245 60 I C 1.934 178.063 176.117 0.020 0.000 1.100 60 I CA 1.265 62.605 61.300 0.067 0.000 1.374 60 I CB -0.561 37.491 38.000 0.086 0.000 1.057 60 I HN 0.281 nan 8.210 nan 0.000 0.413 61 D N 0.506 120.909 120.400 0.004 0.000 2.144 61 D HA -0.137 4.500 4.640 -0.004 0.000 0.200 61 D C 2.286 178.525 176.300 -0.102 0.000 0.978 61 D CA 1.253 55.249 54.000 -0.007 0.000 0.833 61 D CB -0.124 40.719 40.800 0.072 0.000 0.961 61 D HN 0.296 nan 8.370 nan 0.000 0.470 62 M N -0.131 119.419 119.600 -0.084 0.000 2.175 62 M HA -0.072 4.406 4.480 -0.004 0.000 0.264 62 M C 2.092 178.337 176.300 -0.092 0.000 1.063 62 M CA 0.886 56.132 55.300 -0.090 0.000 1.119 62 M CB -0.033 32.512 32.600 -0.091 0.000 1.377 62 M HN 0.008 nan 8.290 nan 0.000 0.415 63 L N -1.100 120.080 121.223 -0.071 0.000 2.141 63 L HA -0.156 4.181 4.340 -0.004 0.000 0.209 63 L C 2.489 179.259 176.870 -0.167 0.000 1.094 63 L CA 0.797 55.593 54.840 -0.072 0.000 0.763 63 L CB -0.512 41.536 42.059 -0.018 0.000 0.908 63 L HN 0.225 nan 8.230 nan 0.000 0.437 64 S N -0.454 115.071 115.700 -0.291 0.000 2.368 64 S HA -0.197 4.270 4.470 -0.004 0.000 0.225 64 S C 1.839 176.042 174.600 -0.663 0.000 1.030 64 S CA 1.165 58.991 58.200 -0.623 0.000 0.999 64 S CB -0.118 62.323 63.200 -1.266 0.000 0.844 64 S HN 0.326 nan 8.310 nan 0.000 0.459 65 E N 1.758 121.673 120.200 -0.476 0.000 2.058 65 E HA -0.060 4.288 4.350 -0.004 0.000 0.194 65 E C 2.026 178.565 176.600 -0.103 0.000 0.997 65 E CA 1.263 57.552 56.400 -0.184 0.000 0.801 65 E CB -0.455 29.206 29.700 -0.064 0.000 0.746 65 E HN 0.454 nan 8.360 nan 0.000 0.450 66 A N -0.901 121.857 122.820 -0.103 0.000 2.178 66 A HA 0.114 4.431 4.320 -0.004 0.000 0.218 66 A C 1.768 179.313 177.584 -0.065 0.000 1.157 66 A CA 1.448 53.447 52.037 -0.062 0.000 0.689 66 A CB -0.673 18.298 19.000 -0.049 0.000 0.787 66 A HN 0.456 nan 8.150 nan 0.000 0.465 67 G N -2.240 106.503 108.800 -0.094 0.000 2.141 67 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.231 67 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.231 67 G C -0.048 174.803 174.900 -0.082 0.000 0.984 67 G CA 0.004 45.061 45.100 -0.072 0.000 0.660 67 G HN 0.277 nan 8.290 nan 0.000 0.525 68 L N 1.477 122.640 121.223 -0.099 0.000 2.483 68 L HA 0.338 4.676 4.340 -0.004 0.000 0.276 68 L C 2.037 178.845 176.870 -0.104 0.000 1.213 68 L CA 1.443 56.228 54.840 -0.091 0.000 0.843 68 L CB 1.049 43.057 42.059 -0.086 0.000 1.107 68 L HN 0.557 nan 8.230 nan 0.000 0.487 69 S N 1.173 116.821 115.700 -0.085 0.000 2.503 69 S HA 0.155 4.622 4.470 -0.004 0.000 0.217 69 S C 0.289 174.812 174.600 -0.129 0.000 0.999 69 S CA -0.263 57.886 58.200 -0.085 0.000 0.914 69 S CB 0.334 63.512 63.200 -0.038 0.000 0.782 69 S HN 0.319 nan 8.310 nan 0.000 0.520 70 V N 1.600 121.442 119.914 -0.119 0.000 2.733 70 V HA 0.553 4.671 4.120 -0.004 0.000 0.306 70 V C -1.082 174.953 176.094 -0.098 0.000 1.084 70 V CA -0.741 61.485 62.300 -0.123 0.000 0.905 70 V CB 1.741 33.541 31.823 -0.038 0.000 1.010 70 V HN 0.360 nan 8.190 nan 0.000 0.424 71 I N 2.789 123.290 120.570 -0.114 0.000 2.503 71 I HA 0.340 4.507 4.170 -0.004 0.000 0.282 71 I C 0.047 176.224 176.117 0.100 0.000 1.059 71 I CA -0.345 60.957 61.300 0.003 0.000 1.081 71 I CB 2.070 40.095 38.000 0.040 0.000 1.210 71 I HN 0.690 nan 8.210 nan 0.000 0.450 72 E N 4.187 124.457 120.200 0.116 0.000 2.238 72 E HA 0.042 4.389 4.350 -0.004 0.000 0.264 72 E C 0.542 177.239 176.600 0.161 0.000 1.136 72 E CA 0.159 56.653 56.400 0.157 0.000 0.929 72 E CB 0.740 30.543 29.700 0.170 0.000 1.010 72 E HN 0.599 nan 8.360 nan 0.000 0.440 73 T N 2.481 117.154 114.554 0.199 0.000 2.698 73 T HA -0.045 4.302 4.350 -0.004 0.000 0.260 73 T C 0.757 175.526 174.700 0.114 0.000 1.044 73 T CA 1.232 63.440 62.100 0.179 0.000 1.149 73 T CB 0.128 69.126 68.868 0.218 0.000 0.864 73 T HN 0.512 nan 8.240 nan 0.000 0.419 74 T N -0.533 114.085 114.554 0.108 0.000 2.665 74 T HA 0.493 4.840 4.350 -0.004 0.000 0.303 74 T C -1.951 172.762 174.700 0.022 0.000 1.334 74 T CA -0.695 61.421 62.100 0.028 0.000 1.011 74 T CB 1.565 70.396 68.868 -0.061 0.000 1.573 74 T HN 0.023 nan 8.240 nan 0.000 0.492 75 S N 0.957 116.621 115.700 -0.059 0.000 2.605 75 S HA 0.552 5.020 4.470 -0.004 0.000 0.308 75 S C -1.061 173.398 174.600 -0.234 0.000 1.113 75 S CA -0.465 57.717 58.200 -0.031 0.000 1.049 75 S CB 0.528 63.721 63.200 -0.012 0.000 1.001 75 S HN 0.519 nan 8.310 nan 0.000 0.480 76 F N 3.499 123.350 119.950 -0.164 0.000 2.640 76 F HA 0.271 4.795 4.527 -0.005 0.000 0.354 76 F C 0.728 176.347 175.800 -0.302 0.000 1.213 76 F CA -0.409 57.266 58.000 -0.542 0.000 1.314 76 F CB -0.115 38.699 39.000 -0.309 0.000 1.679 76 F HN 0.361 nan 8.300 nan 0.000 0.622 77 V N -2.150 117.676 119.914 -0.146 0.000 3.166 77 V HA 0.576 4.694 4.120 -0.004 0.000 0.317 77 V C 0.304 176.437 176.094 0.065 0.000 1.136 77 V CA -1.223 61.085 62.300 0.013 0.000 1.035 77 V CB 1.466 33.333 31.823 0.074 0.000 1.110 77 V HN 0.145 nan 8.190 nan 0.000 0.450 78 S N 1.232 116.971 115.700 0.064 0.000 2.549 78 S HA 0.284 4.751 4.470 -0.004 0.000 0.286 78 S C -1.512 173.213 174.600 0.207 0.000 1.314 78 S CA -0.392 57.893 58.200 0.140 0.000 1.062 78 S CB 0.776 64.057 63.200 0.135 0.000 0.865 78 S HN 0.776 nan 8.310 nan 0.000 0.498 79 P HA -0.003 nan 4.420 nan 0.000 0.226 79 P C 1.099 178.507 177.300 0.180 0.000 1.153 79 P CA 0.588 63.789 63.100 0.169 0.000 0.777 79 P CB 0.208 31.982 31.700 0.122 0.000 0.794 80 K N -1.342 119.193 120.400 0.226 0.000 2.025 80 K HA -0.116 4.202 4.320 -0.004 0.000 0.207 80 K C 1.812 178.559 176.600 0.244 0.000 1.049 80 K CA 1.455 57.874 56.287 0.220 0.000 0.933 80 K CB -0.881 31.783 32.500 0.273 0.000 0.714 80 K HN 0.285 nan 8.250 nan 0.000 0.438 81 W N 0.387 121.724 121.300 0.063 0.000 2.494 81 W HA 0.030 4.686 4.660 -0.007 0.000 0.286 81 W C 0.873 177.496 176.519 0.173 0.000 1.218 81 W CA 0.168 57.557 57.345 0.075 0.000 1.313 81 W CB 0.089 29.487 29.460 -0.104 0.000 1.105 81 W HN -0.232 nan 8.180 nan 0.000 0.561 82 V N 3.446 123.569 119.914 0.348 0.000 2.516 82 V HA 0.284 4.402 4.120 -0.004 0.000 0.271 82 V C -1.721 174.478 176.094 0.174 0.000 0.992 82 V CA -1.952 60.502 62.300 0.256 0.000 0.857 82 V CB 1.670 33.634 31.823 0.236 0.000 1.047 82 V HN -0.204 nan 8.190 nan 0.000 0.455 83 P HA -0.101 nan 4.420 nan 0.000 0.225 83 P C 0.950 178.288 177.300 0.063 0.000 1.156 83 P CA 0.935 64.089 63.100 0.091 0.000 0.787 83 P CB 0.534 32.276 31.700 0.071 0.000 0.802 84 Q N -0.812 119.028 119.800 0.066 0.000 2.234 84 Q HA -0.017 4.321 4.340 -0.004 0.000 0.206 84 Q C 1.938 177.961 176.000 0.039 0.000 0.980 84 Q CA 1.345 57.174 55.803 0.044 0.000 0.869 84 Q CB -0.630 28.136 28.738 0.046 0.000 0.912 84 Q HN 0.277 nan 8.270 nan 0.000 0.436 85 M N -1.208 118.429 119.600 0.062 0.000 2.383 85 M HA 0.247 4.725 4.480 -0.004 0.000 0.247 85 M C 1.411 177.760 176.300 0.081 0.000 1.117 85 M CA 0.377 55.714 55.300 0.062 0.000 0.995 85 M CB 0.035 32.681 32.600 0.077 0.000 1.480 85 M HN 0.273 nan 8.290 nan 0.000 0.485 86 G N 1.889 110.711 108.800 0.036 0.000 2.479 86 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.220 86 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.220 86 G C 0.740 175.433 174.900 -0.345 0.000 1.115 86 G CA 0.981 46.047 45.100 -0.057 0.000 0.757 86 G HN 0.594 nan 8.290 nan 0.000 0.560 87 D N 0.263 120.510 120.400 -0.255 0.000 2.336 87 D HA 0.028 4.666 4.640 -0.004 0.000 0.228 87 D C 1.536 177.635 176.300 -0.335 0.000 1.120 87 D CA 0.083 53.917 54.000 -0.277 0.000 0.839 87 D CB -0.882 39.844 40.800 -0.124 0.000 0.932 87 D HN 0.584 nan 8.370 nan 0.000 0.509 88 H N -0.457 118.476 119.070 -0.229 0.000 2.325 88 H HA -0.189 4.365 4.556 -0.003 0.000 0.293 88 H C 1.505 176.603 175.328 -0.384 0.000 1.106 88 H CA 2.118 57.878 56.048 -0.480 0.000 1.247 88 H CB -1.361 27.803 29.762 -0.997 0.000 1.359 88 H HN 0.008 nan 8.280 nan 0.000 0.488 89 T N 1.410 115.893 114.554 -0.118 0.000 2.622 89 T HA -0.223 4.125 4.350 -0.004 0.000 0.266 89 T C 1.870 176.633 174.700 0.104 0.000 1.047 89 T CA 1.902 64.134 62.100 0.221 0.000 1.159 89 T CB -0.236 68.753 68.868 0.201 0.000 0.863 89 T HN 0.741 nan 8.240 nan 0.000 0.422 90 E N 1.499 121.700 120.200 0.002 0.000 2.106 90 E HA -0.081 4.266 4.350 -0.004 0.000 0.192 90 E C 2.362 178.966 176.600 0.006 0.000 0.984 90 E CA 0.909 57.312 56.400 0.005 0.000 0.806 90 E CB -1.038 28.651 29.700 -0.019 0.000 0.750 90 E HN 0.378 nan 8.360 nan 0.000 0.458 91 V N 1.906 121.811 119.914 -0.014 0.000 2.255 91 V HA -0.275 3.843 4.120 -0.004 0.000 0.247 91 V C 2.648 178.754 176.094 0.020 0.000 1.051 91 V CA 1.949 64.248 62.300 -0.002 0.000 1.018 91 V CB -0.764 31.050 31.823 -0.015 0.000 0.641 91 V HN 0.188 nan 8.190 nan 0.000 0.445 92 L N 0.044 121.303 121.223 0.061 0.000 2.042 92 L HA -0.189 4.148 4.340 -0.004 0.000 0.210 92 L C 2.362 179.259 176.870 0.046 0.000 1.076 92 L CA 2.000 56.897 54.840 0.095 0.000 0.749 92 L CB -0.688 41.527 42.059 0.260 0.000 0.893 92 L HN 0.234 nan 8.230 nan 0.000 0.432 93 K N -0.989 119.447 120.400 0.059 0.000 2.155 93 K HA -0.011 4.307 4.320 -0.004 0.000 0.203 93 K C 1.940 178.539 176.600 -0.001 0.000 1.052 93 K CA 1.006 57.310 56.287 0.029 0.000 0.948 93 K CB -0.481 32.043 32.500 0.040 0.000 0.728 93 K HN 0.536 nan 8.250 nan 0.000 0.448 94 G N 2.100 110.898 108.800 -0.002 0.000 2.430 94 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.216 94 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.216 94 G C 0.865 175.751 174.900 -0.023 0.000 1.146 94 G CA 0.029 45.123 45.100 -0.010 0.000 0.793 94 G HN 0.313 nan 8.290 nan 0.000 0.537 95 I N -1.150 119.393 120.570 -0.044 0.000 2.892 95 I HA 0.247 4.415 4.170 -0.004 0.000 0.287 95 I C -0.145 175.924 176.117 -0.080 0.000 1.205 95 I CA -0.547 60.713 61.300 -0.066 0.000 1.409 95 I CB 0.485 38.400 38.000 -0.143 0.000 1.367 95 I HN 0.000 nan 8.210 nan 0.000 0.597 96 Q N 3.574 123.379 119.800 0.007 0.000 2.327 96 Q HA 0.267 4.604 4.340 -0.004 0.000 0.254 96 Q C -0.845 175.181 176.000 0.045 0.000 0.952 96 Q CA -0.631 55.205 55.803 0.055 0.000 0.884 96 Q CB 0.991 29.842 28.738 0.189 0.000 1.224 96 Q HN 0.421 nan 8.270 nan 0.000 0.422 97 K N 3.087 123.494 120.400 0.011 0.000 2.296 97 K HA 0.261 4.579 4.320 -0.004 0.000 0.257 97 K C -0.764 176.006 176.600 0.283 0.000 1.088 97 K CA -0.217 56.127 56.287 0.095 0.000 0.980 97 K CB 0.010 32.536 32.500 0.043 0.000 1.430 97 K HN 0.363 nan 8.250 nan 0.000 0.441 98 F N 2.689 122.785 119.950 0.242 0.000 2.450 98 F HA 0.179 4.704 4.527 -0.004 0.000 0.339 98 F C -1.404 174.485 175.800 0.148 0.000 1.146 98 F CA -2.051 56.051 58.000 0.170 0.000 1.267 98 F CB -0.195 38.906 39.000 0.167 0.000 1.178 98 F HN 0.271 nan 8.300 nan 0.000 0.585 99 P HA 0.244 nan 4.420 nan 0.000 0.271 99 P C 0.600 177.984 177.300 0.140 0.000 1.226 99 P CA 0.999 64.183 63.100 0.140 0.000 0.765 99 P CB 0.714 32.461 31.700 0.079 0.000 0.835 100 G N 3.313 112.173 108.800 0.099 0.000 2.420 100 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.221 100 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.221 100 G C 0.293 175.206 174.900 0.021 0.000 1.117 100 G CA -0.289 44.847 45.100 0.059 0.000 0.657 100 G HN 0.506 nan 8.290 nan 0.000 0.512 101 I N 2.244 122.827 120.570 0.021 0.000 2.692 101 I HA 0.220 4.387 4.170 -0.004 0.000 0.284 101 I C 0.294 176.225 176.117 -0.310 0.000 1.159 101 I CA -0.086 61.115 61.300 -0.165 0.000 1.423 101 I CB 0.485 38.357 38.000 -0.213 0.000 1.380 101 I HN 0.276 nan 8.210 nan 0.000 0.580 102 N N 4.647 123.102 118.700 -0.409 0.000 2.430 102 N HA 0.439 5.177 4.740 -0.004 0.000 0.298 102 N C -1.346 173.823 175.510 -0.569 0.000 1.130 102 N CA -0.478 52.390 53.050 -0.303 0.000 0.894 102 N CB 1.041 39.464 38.487 -0.108 0.000 1.209 102 N HN 0.369 nan 8.380 nan 0.000 0.503 103 Y N 0.146 120.493 120.300 0.079 0.000 2.511 103 Y HA 0.322 4.869 4.550 -0.004 0.000 0.356 103 Y C -2.233 173.735 175.900 0.113 0.000 1.002 103 Y CA -2.023 56.132 58.100 0.091 0.000 1.127 103 Y CB 0.410 38.927 38.460 0.093 0.000 1.137 103 Y HN 0.391 nan 8.280 nan 0.000 0.652 104 P HA 0.108 nan 4.420 nan 0.000 0.269 104 P C -0.412 177.030 177.300 0.236 0.000 1.209 104 P CA 0.267 63.488 63.100 0.201 0.000 0.776 104 P CB 2.062 33.869 31.700 0.178 0.000 0.876 105 V N 0.532 120.600 119.914 0.256 0.000 2.789 105 V HA 0.433 4.551 4.120 -0.004 0.000 0.311 105 V C -0.363 175.920 176.094 0.315 0.000 1.073 105 V CA -1.389 61.095 62.300 0.306 0.000 0.921 105 V CB 1.581 33.683 31.823 0.465 0.000 1.009 105 V HN 0.153 nan 8.190 nan 0.000 0.426 106 L N 3.897 125.295 121.223 0.292 0.000 2.416 106 L HA 0.607 4.944 4.340 -0.004 0.000 0.272 106 L C 0.907 178.023 176.870 0.410 0.000 1.161 106 L CA 0.940 55.980 54.840 0.334 0.000 0.845 106 L CB 1.235 43.390 42.059 0.161 0.000 1.119 106 L HN 1.094 nan 8.230 nan 0.000 0.464 107 T N 0.473 115.289 114.554 0.436 0.000 3.008 107 T HA 0.402 4.749 4.350 -0.004 0.000 0.328 107 T C -1.987 172.875 174.700 0.269 0.000 1.020 107 T CA -1.348 60.956 62.100 0.339 0.000 1.043 107 T CB 1.757 70.816 68.868 0.317 0.000 1.010 107 T HN 0.446 nan 8.240 nan 0.000 0.466 108 P HA 0.040 nan 4.420 nan 0.000 0.231 108 P C -0.109 177.191 177.300 0.000 0.000 1.168 108 P CA 0.636 63.695 63.100 -0.068 0.000 0.779 108 P CB 0.141 31.804 31.700 -0.062 0.000 0.844 109 N N -2.355 116.381 118.700 0.060 0.000 3.364 109 N HA 0.095 4.833 4.740 -0.004 0.000 0.294 109 N C 0.214 175.781 175.510 0.095 0.000 1.562 109 N CA -0.812 52.262 53.050 0.039 0.000 0.862 109 N CB -0.313 38.160 38.487 -0.025 0.000 1.691 109 N HN -0.349 nan 8.380 nan 0.000 0.572 110 L N -0.492 120.765 121.223 0.056 0.000 2.141 110 L HA 0.182 4.519 4.340 -0.004 0.000 0.209 110 L C 1.974 178.924 176.870 0.134 0.000 1.094 110 L CA 1.799 56.699 54.840 0.099 0.000 0.763 110 L CB -0.920 41.158 42.059 0.031 0.000 0.908 110 L HN 0.763 nan 8.230 nan 0.000 0.437 111 K N -0.350 120.095 120.400 0.075 0.000 2.002 111 K HA -0.077 4.241 4.320 -0.004 0.000 0.209 111 K C 2.005 178.647 176.600 0.069 0.000 1.048 111 K CA 1.711 58.035 56.287 0.062 0.000 0.930 111 K CB -1.125 31.398 32.500 0.039 0.000 0.714 111 K HN 0.327 nan 8.250 nan 0.000 0.438 112 G N -0.341 108.510 108.800 0.084 0.000 2.421 112 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.216 112 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.216 112 G C 1.564 176.472 174.900 0.013 0.000 1.171 112 G CA 0.765 45.919 45.100 0.091 0.000 0.775 112 G HN 0.400 nan 8.290 nan 0.000 0.543 113 F N 1.568 121.490 119.950 -0.046 0.000 2.202 113 F HA -0.058 4.467 4.527 -0.003 0.000 0.301 113 F C 2.436 178.152 175.800 -0.139 0.000 1.082 113 F CA 1.875 59.821 58.000 -0.089 0.000 1.313 113 F CB 0.038 39.017 39.000 -0.035 0.000 1.024 113 F HN 0.217 nan 8.300 nan 0.000 0.495 114 E N 0.546 120.715 120.200 -0.051 0.000 2.031 114 E HA -0.151 4.197 4.350 -0.004 0.000 0.193 114 E C 2.308 178.755 176.600 -0.256 0.000 0.994 114 E CA 1.596 57.931 56.400 -0.108 0.000 0.800 114 E CB -0.620 29.089 29.700 0.014 0.000 0.752 114 E HN 0.398 nan 8.360 nan 0.000 0.447 115 A N 0.383 123.068 122.820 -0.224 0.000 2.019 115 A HA -0.043 4.274 4.320 -0.004 0.000 0.219 115 A C 2.289 179.460 177.584 -0.688 0.000 1.164 115 A CA 1.781 53.677 52.037 -0.236 0.000 0.644 115 A CB -0.727 18.306 19.000 0.054 0.000 0.805 115 A HN 0.331 nan 8.150 nan 0.000 0.449 116 A N -0.447 121.698 122.820 -1.125 0.000 1.855 116 A HA 0.000 4.318 4.320 -0.004 0.000 0.215 116 A C 2.175 179.317 177.584 -0.737 0.000 1.191 116 A CA 1.738 52.917 52.037 -1.430 0.000 0.613 116 A CB -0.965 17.406 19.000 -1.047 0.000 0.829 116 A HN 0.402 nan 8.150 nan 0.000 0.442 117 V N -0.027 119.468 119.914 -0.699 0.000 2.490 117 V HA -0.223 3.895 4.120 -0.004 0.000 0.250 117 V C 2.962 178.890 176.094 -0.277 0.000 1.061 117 V CA 1.816 63.831 62.300 -0.474 0.000 1.064 117 V CB -1.168 30.345 31.823 -0.517 0.000 0.670 117 V HN 0.607 nan 8.190 nan 0.000 0.461 118 A N -0.082 122.584 122.820 -0.257 0.000 1.969 118 A HA 0.076 4.393 4.320 -0.004 0.000 0.218 118 A C 2.204 179.736 177.584 -0.087 0.000 1.169 118 A CA 1.520 53.478 52.037 -0.132 0.000 0.635 118 A CB -0.442 18.504 19.000 -0.091 0.000 0.810 118 A HN 0.571 nan 8.150 nan 0.000 0.445 119 A N -1.831 120.920 122.820 -0.115 0.000 2.251 119 A HA 0.428 4.746 4.320 -0.004 0.000 0.209 119 A C 1.646 179.228 177.584 -0.003 0.000 1.187 119 A CA 1.124 53.165 52.037 0.006 0.000 0.823 119 A CB -0.812 18.290 19.000 0.170 0.000 0.846 119 A HN 1.795 nan 8.150 nan 0.000 0.486 120 G N -1.935 106.826 108.800 -0.065 0.000 2.159 120 G HA2 0.115 4.073 3.960 -0.004 0.000 0.227 120 G HA3 0.115 4.073 3.960 -0.004 0.000 0.227 120 G C 0.449 175.331 174.900 -0.030 0.000 0.986 120 G CA 0.109 45.186 45.100 -0.038 0.000 0.651 120 G HN 1.611 nan 8.290 nan 0.000 0.523 121 A N 0.025 122.800 122.820 -0.075 0.000 2.567 121 A HA 0.526 4.843 4.320 -0.004 0.000 0.240 121 A C 1.187 178.759 177.584 -0.021 0.000 1.053 121 A CA 1.329 53.345 52.037 -0.035 0.000 0.755 121 A CB 0.193 19.122 19.000 -0.119 0.000 0.978 121 A HN 0.467 nan 8.150 nan 0.000 0.507 122 K N 0.509 120.936 120.400 0.044 0.000 2.358 122 K HA 0.167 4.485 4.320 -0.004 0.000 0.200 122 K C 0.098 176.726 176.600 0.046 0.000 1.030 122 K CA 0.381 56.692 56.287 0.040 0.000 1.097 122 K CB 0.603 33.138 32.500 0.059 0.000 0.862 122 K HN 0.836 nan 8.250 nan 0.000 0.534 123 E N 1.056 121.301 120.200 0.075 0.000 2.388 123 E HA 0.145 4.493 4.350 -0.004 0.000 0.289 123 E C -1.602 175.089 176.600 0.151 0.000 0.944 123 E CA -0.610 55.853 56.400 0.105 0.000 0.792 123 E CB 1.944 31.701 29.700 0.094 0.000 1.239 123 E HN -0.043 nan 8.360 nan 0.000 0.412 124 V N 0.147 120.178 119.914 0.195 0.000 3.113 124 V HA 0.850 4.968 4.120 -0.004 0.000 0.316 124 V C -0.934 175.302 176.094 0.236 0.000 1.125 124 V CA -0.604 61.835 62.300 0.232 0.000 1.026 124 V CB 1.913 33.925 31.823 0.315 0.000 1.080 124 V HN 0.377 nan 8.190 nan 0.000 0.444 125 V N 3.507 123.579 119.914 0.263 0.000 2.483 125 V HA 0.522 4.639 4.120 -0.004 0.000 0.297 125 V C -0.089 176.191 176.094 0.310 0.000 1.027 125 V CA -0.371 62.092 62.300 0.272 0.000 0.855 125 V CB 1.312 33.337 31.823 0.338 0.000 0.995 125 V HN 0.970 nan 8.190 nan 0.000 0.424 126 I N 2.192 122.825 120.570 0.106 0.000 2.488 126 I HA 0.845 5.012 4.170 -0.004 0.000 0.299 126 I C -0.868 175.266 176.117 0.028 0.000 0.984 126 I CA -0.435 60.724 61.300 -0.236 0.000 1.250 126 I CB 1.598 39.013 38.000 -0.975 0.000 1.389 126 I HN 0.581 nan 8.210 nan 0.000 0.488 127 F N 2.380 122.273 119.950 -0.096 0.000 2.562 127 F HA 0.932 5.458 4.527 -0.001 0.000 0.319 127 F C -0.128 175.932 175.800 0.433 0.000 1.154 127 F CA -0.663 57.475 58.000 0.230 0.000 0.931 127 F CB 0.960 40.087 39.000 0.211 0.000 1.198 127 F HN 0.739 nan 8.300 nan 0.000 0.444 128 G N 0.730 109.903 108.800 0.620 0.000 3.262 128 G HA2 0.918 4.876 3.960 -0.004 0.000 0.229 128 G HA3 0.918 4.876 3.960 -0.004 0.000 0.229 128 G C -1.805 173.332 174.900 0.394 0.000 1.280 128 G CA -0.681 44.776 45.100 0.596 0.000 0.951 128 G HN 1.229 nan 8.290 nan 0.000 0.589 129 A N -2.460 120.536 122.820 0.293 0.000 2.609 129 A HA 0.751 5.069 4.320 -0.004 0.000 0.291 129 A C 0.376 178.014 177.584 0.090 0.000 1.096 129 A CA 0.422 52.551 52.037 0.153 0.000 0.684 129 A CB 1.062 20.210 19.000 0.246 0.000 1.282 129 A HN 1.890 nan 8.150 nan 0.000 0.412 130 A N -0.017 122.816 122.820 0.021 0.000 2.251 130 A HA 0.480 4.798 4.320 -0.004 0.000 0.209 130 A C 1.075 178.686 177.584 0.046 0.000 1.187 130 A CA 1.186 53.239 52.037 0.027 0.000 0.823 130 A CB -0.345 18.652 19.000 -0.004 0.000 0.846 130 A HN 1.486 nan 8.150 nan 0.000 0.486 131 S N -0.548 115.197 115.700 0.075 0.000 2.451 131 S HA 0.359 4.826 4.470 -0.004 0.000 0.301 131 S C 0.676 175.376 174.600 0.167 0.000 1.116 131 S CA -0.581 57.693 58.200 0.122 0.000 1.093 131 S CB 0.839 64.131 63.200 0.154 0.000 1.017 131 S HN 0.325 nan 8.310 nan 0.000 0.482 132 E N 3.561 123.834 120.200 0.122 0.000 2.028 132 E HA -0.068 4.279 4.350 -0.004 0.000 0.190 132 E C 1.852 178.522 176.600 0.116 0.000 0.984 132 E CA 0.877 57.332 56.400 0.091 0.000 0.800 132 E CB -0.183 29.547 29.700 0.050 0.000 0.758 132 E HN 0.596 nan 8.360 nan 0.000 0.448 133 L N 0.399 121.705 121.223 0.139 0.000 1.989 133 L HA -0.190 4.147 4.340 -0.004 0.000 0.211 133 L C 2.496 179.465 176.870 0.165 0.000 1.071 133 L CA 1.562 56.467 54.840 0.108 0.000 0.749 133 L CB -1.366 40.765 42.059 0.119 0.000 0.890 133 L HN 0.139 nan 8.230 nan 0.000 0.431 134 F N 0.979 121.065 119.950 0.227 0.000 2.161 134 F HA -0.257 4.267 4.527 -0.006 0.000 0.300 134 F C 2.458 178.371 175.800 0.189 0.000 1.089 134 F CA 1.961 60.147 58.000 0.309 0.000 1.282 134 F CB -0.307 38.876 39.000 0.305 0.000 1.010 134 F HN 0.051 nan 8.300 nan 0.000 0.485 135 T N 0.724 115.457 114.554 0.299 0.000 2.708 135 T HA -0.202 4.146 4.350 -0.004 0.000 0.266 135 T C 1.875 176.574 174.700 -0.002 0.000 1.037 135 T CA 1.884 64.075 62.100 0.152 0.000 1.146 135 T CB -0.222 68.719 68.868 0.122 0.000 0.865 135 T HN 0.263 nan 8.240 nan 0.000 0.435 136 K N 1.172 121.575 120.400 0.005 0.000 2.001 136 K HA -0.124 4.194 4.320 -0.004 0.000 0.214 136 K C 2.311 178.907 176.600 -0.008 0.000 1.050 136 K CA 1.463 57.740 56.287 -0.016 0.000 0.934 136 K CB -0.149 32.340 32.500 -0.019 0.000 0.718 136 K HN 0.293 nan 8.250 nan 0.000 0.443 137 K N 0.210 120.579 120.400 -0.052 0.000 2.365 137 K HA -0.086 4.232 4.320 -0.004 0.000 0.199 137 K C 1.721 178.348 176.600 0.044 0.000 1.045 137 K CA 1.031 57.310 56.287 -0.013 0.000 0.962 137 K CB -0.049 32.368 32.500 -0.139 0.000 0.759 137 K HN 0.104 nan 8.250 nan 0.000 0.469 138 N N 1.210 119.803 118.700 -0.178 0.000 2.420 138 N HA 0.014 4.751 4.740 -0.004 0.000 0.185 138 N C 1.307 176.693 175.510 -0.207 0.000 1.033 138 N CA 0.620 53.526 53.050 -0.240 0.000 0.879 138 N CB 0.385 38.528 38.487 -0.573 0.000 1.071 138 N HN 0.161 nan 8.380 nan 0.000 0.437 139 I N -3.291 117.158 120.570 -0.202 0.000 3.974 139 I HA 0.389 4.556 4.170 -0.004 0.000 0.334 139 I C -0.289 175.612 176.117 -0.360 0.000 1.437 139 I CA -0.281 60.815 61.300 -0.341 0.000 1.113 139 I CB -0.457 37.401 38.000 -0.236 0.000 1.063 139 I HN -0.053 nan 8.210 nan 0.000 0.400 140 N N 2.586 121.174 118.700 -0.188 0.000 2.696 140 N HA -0.193 4.545 4.740 -0.004 0.000 0.256 140 N C -0.547 174.914 175.510 -0.081 0.000 1.031 140 N CA 1.052 54.080 53.050 -0.036 0.000 0.730 140 N CB -1.104 37.425 38.487 0.070 0.000 0.894 140 N HN 0.892 nan 8.380 nan 0.000 0.544 141 C N -2.622 116.626 119.300 -0.086 0.000 3.211 141 C HA 0.769 5.226 4.460 -0.004 0.000 0.350 141 C C 0.367 175.300 174.990 -0.094 0.000 1.413 141 C CA -0.404 58.553 59.018 -0.102 0.000 1.203 141 C CB 1.089 28.734 27.740 -0.158 0.000 1.506 141 C HN 0.523 nan 8.230 nan 0.000 0.448 142 S N -0.608 115.025 115.700 -0.112 0.000 2.652 142 S HA 0.581 5.049 4.470 -0.004 0.000 0.270 142 S C 1.032 175.521 174.600 -0.184 0.000 1.243 142 S CA -0.558 57.575 58.200 -0.112 0.000 0.999 142 S CB 0.392 63.533 63.200 -0.098 0.000 0.973 142 S HN 0.670 nan 8.310 nan 0.000 0.544 143 I N 1.510 121.963 120.570 -0.196 0.000 2.226 143 I HA -0.106 4.062 4.170 -0.004 0.000 0.245 143 I C 2.561 178.279 176.117 -0.664 0.000 1.100 143 I CA 1.415 62.498 61.300 -0.363 0.000 1.374 143 I CB -0.374 37.457 38.000 -0.280 0.000 1.057 143 I HN 0.706 nan 8.210 nan 0.000 0.413 144 E N 1.635 121.590 120.200 -0.408 0.000 2.077 144 E HA -0.239 4.109 4.350 -0.004 0.000 0.193 144 E C 1.896 178.357 176.600 -0.232 0.000 0.989 144 E CA 1.620 57.849 56.400 -0.285 0.000 0.800 144 E CB -0.141 29.509 29.700 -0.082 0.000 0.746 144 E HN 0.461 nan 8.360 nan 0.000 0.452 145 E N -0.097 119.963 120.200 -0.233 0.000 2.153 145 E HA -0.148 4.200 4.350 -0.004 0.000 0.194 145 E C 2.054 178.445 176.600 -0.349 0.000 0.988 145 E CA 1.294 57.561 56.400 -0.221 0.000 0.811 145 E CB -0.179 29.410 29.700 -0.185 0.000 0.746 145 E HN 0.415 nan 8.360 nan 0.000 0.466 146 S N 0.393 115.797 115.700 -0.493 0.000 2.428 146 S HA -0.079 4.389 4.470 -0.004 0.000 0.230 146 S C 1.833 175.808 174.600 -1.042 0.000 1.014 146 S CA 0.457 58.117 58.200 -0.899 0.000 0.957 146 S CB -0.610 62.151 63.200 -0.732 0.000 0.784 146 S HN 0.268 nan 8.310 nan 0.000 0.499 147 F N 2.218 121.886 119.950 -0.470 0.000 2.293 147 F HA -0.080 4.446 4.527 -0.002 0.000 0.300 147 F C 2.927 178.576 175.800 -0.253 0.000 1.086 147 F CA 0.702 58.552 58.000 -0.250 0.000 1.375 147 F CB -0.164 38.798 39.000 -0.064 0.000 1.045 147 F HN 0.349 nan 8.300 nan 0.000 0.516 148 Q N 0.384 120.123 119.800 -0.100 0.000 2.020 148 Q HA -0.129 4.209 4.340 -0.004 0.000 0.198 148 Q C 2.172 178.076 176.000 -0.161 0.000 0.974 148 Q CA 0.975 56.714 55.803 -0.107 0.000 0.829 148 Q CB -0.305 28.366 28.738 -0.112 0.000 0.894 148 Q HN 0.411 nan 8.270 nan 0.000 0.433 149 R N 0.515 120.841 120.500 -0.289 0.000 2.080 149 R HA -0.118 4.219 4.340 -0.004 0.000 0.236 149 R C 2.259 178.501 176.300 -0.097 0.000 1.137 149 R CA 1.760 57.715 56.100 -0.241 0.000 0.943 149 R CB -0.508 29.573 30.300 -0.365 0.000 0.846 149 R HN 0.250 nan 8.270 nan 0.000 0.431 150 F N 0.925 120.789 119.950 -0.143 0.000 2.126 150 F HA -0.267 4.262 4.527 0.002 0.000 0.299 150 F C 2.511 178.190 175.800 -0.201 0.000 1.096 150 F CA 0.586 58.466 58.000 -0.200 0.000 1.255 150 F CB -0.334 38.493 39.000 -0.289 0.000 0.997 150 F HN 0.201 nan 8.300 nan 0.000 0.479 151 D N 0.978 121.385 120.400 0.011 0.000 2.178 151 D HA -0.176 4.462 4.640 -0.004 0.000 0.201 151 D C 2.188 178.435 176.300 -0.088 0.000 0.980 151 D CA 1.200 55.166 54.000 -0.056 0.000 0.842 151 D CB 0.059 40.825 40.800 -0.056 0.000 0.948 151 D HN 0.281 nan 8.370 nan 0.000 0.472 152 A N 0.635 123.401 122.820 -0.090 0.000 1.930 152 A HA -0.071 4.247 4.320 -0.004 0.000 0.217 152 A C 2.424 179.885 177.584 -0.205 0.000 1.175 152 A CA 0.665 52.631 52.037 -0.118 0.000 0.627 152 A CB -0.494 18.448 19.000 -0.096 0.000 0.815 152 A HN 0.305 nan 8.150 nan 0.000 0.443 153 I N -0.501 119.929 120.570 -0.233 0.000 2.286 153 I HA -0.208 3.960 4.170 -0.004 0.000 0.245 153 I C 2.193 178.015 176.117 -0.492 0.000 1.104 153 I CA 0.962 61.970 61.300 -0.486 0.000 1.397 153 I CB -0.328 37.481 38.000 -0.317 0.000 1.072 153 I HN 0.246 nan 8.210 nan 0.000 0.417 154 L N 0.344 121.412 121.223 -0.259 0.000 2.201 154 L HA -0.188 4.149 4.340 -0.004 0.000 0.212 154 L C 2.464 179.231 176.870 -0.171 0.000 1.105 154 L CA 1.061 55.788 54.840 -0.187 0.000 0.775 154 L CB -0.493 41.487 42.059 -0.131 0.000 0.913 154 L HN 0.105 nan 8.230 nan 0.000 0.440 155 K N 0.392 120.687 120.400 -0.174 0.000 1.985 155 K HA -0.112 4.206 4.320 -0.004 0.000 0.210 155 K C 2.207 178.727 176.600 -0.132 0.000 1.047 155 K CA 1.652 57.861 56.287 -0.130 0.000 0.932 155 K CB -0.638 31.794 32.500 -0.113 0.000 0.716 155 K HN 0.232 nan 8.250 nan 0.000 0.439 156 A N 0.654 123.352 122.820 -0.204 0.000 1.865 156 A HA -0.159 4.159 4.320 -0.004 0.000 0.217 156 A C 2.349 179.895 177.584 -0.064 0.000 1.191 156 A CA 2.387 54.339 52.037 -0.143 0.000 0.623 156 A CB -1.268 17.595 19.000 -0.229 0.000 0.826 156 A HN 0.361 nan 8.150 nan 0.000 0.444 157 A N -0.572 122.146 122.820 -0.170 0.000 1.884 157 A HA -0.322 3.996 4.320 -0.004 0.000 0.219 157 A C 2.114 179.712 177.584 0.023 0.000 1.197 157 A CA 2.039 54.090 52.037 0.023 0.000 0.637 157 A CB -0.911 18.074 19.000 -0.025 0.000 0.827 157 A HN 0.682 nan 8.150 nan 0.000 0.450 158 Q N -0.148 119.636 119.800 -0.027 0.000 2.096 158 Q HA -0.130 4.208 4.340 -0.004 0.000 0.208 158 Q C 0.619 176.616 176.000 -0.006 0.000 0.993 158 Q CA 1.382 57.172 55.803 -0.021 0.000 0.862 158 Q CB -0.325 28.390 28.738 -0.039 0.000 0.915 158 Q HN 0.515 nan 8.270 nan 0.000 0.416 159 S N -0.502 115.197 115.700 -0.002 0.000 3.483 159 S HA 0.439 4.907 4.470 -0.004 0.000 0.274 159 S C 0.141 174.758 174.600 0.029 0.000 1.289 159 S CA 0.246 58.450 58.200 0.007 0.000 0.938 159 S CB 0.692 63.894 63.200 0.002 0.000 1.453 159 S HN 0.451 nan 8.310 nan 0.000 0.494 160 A N 2.761 125.598 122.820 0.028 0.000 2.419 160 A HA 0.077 4.394 4.320 -0.004 0.000 0.220 160 A C 0.554 178.154 177.584 0.026 0.000 2.887 160 A CA -0.007 52.052 52.037 0.037 0.000 1.561 160 A CB -1.367 17.678 19.000 0.074 0.000 0.167 160 A HN 0.669 nan 8.150 nan 0.000 0.543 161 N N -0.655 118.055 118.700 0.017 0.000 2.741 161 N HA -0.156 4.581 4.740 -0.004 0.000 0.250 161 N C -0.360 175.153 175.510 0.004 0.000 1.115 161 N CA 0.825 53.875 53.050 0.001 0.000 0.724 161 N CB -0.966 37.516 38.487 -0.008 0.000 1.090 161 N HN 0.666 nan 8.380 nan 0.000 0.558 162 I N 2.115 122.708 120.570 0.040 0.000 2.278 162 I HA 0.024 4.192 4.170 -0.004 0.000 0.296 162 I C 0.983 177.132 176.117 0.053 0.000 1.121 162 I CA -0.260 61.077 61.300 0.061 0.000 1.267 162 I CB 0.301 38.388 38.000 0.144 0.000 1.447 162 I HN 0.145 nan 8.210 nan 0.000 0.509 163 S N 5.730 121.417 115.700 -0.020 0.000 2.559 163 S HA 0.223 4.691 4.470 -0.004 0.000 0.282 163 S C -0.200 174.449 174.600 0.082 0.000 1.336 163 S CA -0.701 57.459 58.200 -0.067 0.000 1.037 163 S CB 1.062 64.048 63.200 -0.356 0.000 0.853 163 S HN 0.331 nan 8.310 nan 0.000 0.523 164 V N 3.024 123.053 119.914 0.192 0.000 2.531 164 V HA 0.587 4.704 4.120 -0.004 0.000 0.301 164 V C 0.139 176.439 176.094 0.342 0.000 1.034 164 V CA -0.844 61.595 62.300 0.232 0.000 0.865 164 V CB 1.558 33.442 31.823 0.102 0.000 0.995 164 V HN 1.003 nan 8.190 nan 0.000 0.424 165 R N 2.402 123.051 120.500 0.247 0.000 2.664 165 R HA 0.786 5.124 4.340 -0.004 0.000 0.286 165 R C -0.066 176.259 176.300 0.042 0.000 0.967 165 R CA -0.235 55.903 56.100 0.064 0.000 0.933 165 R CB 1.949 32.264 30.300 0.025 0.000 1.146 165 R HN 0.914 nan 8.270 nan 0.000 0.468 166 G N 1.839 110.652 108.800 0.021 0.000 2.481 166 G HA2 0.474 4.432 3.960 -0.004 0.000 0.315 166 G HA3 0.474 4.432 3.960 -0.004 0.000 0.315 166 G C -1.920 173.029 174.900 0.081 0.000 1.231 166 G CA -0.351 44.882 45.100 0.221 0.000 0.968 166 G HN 0.435 nan 8.290 nan 0.000 0.482 167 Y N 0.042 120.459 120.300 0.195 0.000 2.409 167 Y HA 0.512 5.059 4.550 -0.005 0.000 0.343 167 Y C -0.163 175.716 175.900 -0.035 0.000 0.973 167 Y CA -0.666 57.476 58.100 0.070 0.000 1.064 167 Y CB 2.870 41.404 38.460 0.124 0.000 1.207 167 Y HN 0.321 nan 8.280 nan 0.000 0.452 168 V N 3.694 123.654 119.914 0.077 0.000 2.325 168 V HA 0.324 4.441 4.120 -0.004 0.000 0.280 168 V C -0.242 175.844 176.094 -0.013 0.000 1.016 168 V CA -0.743 61.518 62.300 -0.065 0.000 0.818 168 V CB 0.876 32.586 31.823 -0.188 0.000 1.019 168 V HN 0.826 nan 8.190 nan 0.000 0.434 169 S N 1.909 117.591 115.700 -0.030 0.000 2.624 169 S HA 0.262 4.729 4.470 -0.004 0.000 0.263 169 S C 0.901 175.328 174.600 -0.289 0.000 1.287 169 S CA -0.157 57.918 58.200 -0.209 0.000 0.990 169 S CB 0.736 63.688 63.200 -0.413 0.000 0.950 169 S HN 0.989 nan 8.310 nan 0.000 0.561 170 C N 0.120 119.210 119.300 -0.350 0.000 4.358 170 C HA -0.210 4.248 4.460 -0.004 0.000 0.287 170 C C 1.938 176.851 174.990 -0.129 0.000 1.414 170 C CA 0.024 58.884 59.018 -0.264 0.000 1.949 170 C CB -2.866 24.685 27.740 -0.315 0.000 1.274 170 C HN 0.984 nan 8.230 nan 0.000 0.793 171 A N -0.594 122.171 122.820 -0.091 0.000 2.076 171 A HA 0.031 4.348 4.320 -0.004 0.000 0.220 171 A C 1.471 179.032 177.584 -0.038 0.000 1.160 171 A CA 1.958 53.965 52.037 -0.051 0.000 0.653 171 A CB -0.174 18.808 19.000 -0.029 0.000 0.801 171 A HN 0.824 nan 8.150 nan 0.000 0.455 172 L N -1.459 119.741 121.223 -0.039 0.000 3.202 172 L HA 0.486 4.824 4.340 -0.004 0.000 0.278 172 L C 0.561 177.405 176.870 -0.044 0.000 1.268 172 L CA 0.134 54.955 54.840 -0.032 0.000 1.034 172 L CB -0.113 41.937 42.059 -0.016 0.000 1.407 172 L HN 0.473 nan 8.230 nan 0.000 0.581 173 G N -0.247 108.520 108.800 -0.056 0.000 2.335 173 G HA2 0.009 3.967 3.960 -0.004 0.000 0.592 173 G HA3 0.009 3.967 3.960 -0.004 0.000 0.592 173 G C -1.726 173.121 174.900 -0.087 0.000 1.442 173 G CA -0.597 44.467 45.100 -0.060 0.000 0.976 173 G HN -0.003 nan 8.290 nan 0.000 0.652 174 C N 3.205 122.463 119.300 -0.070 0.000 2.455 174 C HA 0.862 5.320 4.460 -0.004 0.000 0.320 174 C C -0.864 174.058 174.990 -0.114 0.000 1.226 174 C CA -1.485 57.481 59.018 -0.086 0.000 1.569 174 C CB 1.646 29.394 27.740 0.013 0.000 2.200 174 C HN 0.681 nan 8.230 nan 0.000 0.491 175 P HA -0.070 nan 4.420 nan 0.000 0.226 175 P C 0.454 177.545 177.300 -0.349 0.000 1.153 175 P CA 1.566 64.452 63.100 -0.356 0.000 0.777 175 P CB 0.086 31.459 31.700 -0.545 0.000 0.794 176 Y N 0.308 120.667 120.300 0.097 0.000 2.422 176 Y HA 0.180 4.729 4.550 -0.002 0.000 0.291 176 Y C 2.483 178.420 175.900 0.062 0.000 1.144 176 Y CA 0.131 58.283 58.100 0.086 0.000 1.208 176 Y CB -0.281 38.249 38.460 0.117 0.000 1.195 176 Y HN -0.115 nan 8.280 nan 0.000 0.535 177 E N 0.310 120.632 120.200 0.203 0.000 2.447 177 E HA 0.202 4.549 4.350 -0.004 0.000 0.195 177 E C 1.263 177.901 176.600 0.063 0.000 1.028 177 E CA 0.440 56.914 56.400 0.122 0.000 0.876 177 E CB 0.321 30.090 29.700 0.115 0.000 0.885 177 E HN 0.517 nan 8.360 nan 0.000 0.500 178 G N 2.376 111.198 108.800 0.036 0.000 2.523 178 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.271 178 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.271 178 G C -0.200 174.696 174.900 -0.007 0.000 1.146 178 G CA -0.179 44.923 45.100 0.004 0.000 0.961 178 G HN 0.182 nan 8.290 nan 0.000 0.549 179 K N 0.645 121.040 120.400 -0.007 0.000 2.489 179 K HA 0.334 4.651 4.320 -0.004 0.000 0.278 179 K C 0.087 176.685 176.600 -0.003 0.000 1.000 179 K CA 0.262 56.542 56.287 -0.011 0.000 1.012 179 K CB 0.222 32.717 32.500 -0.010 0.000 0.903 179 K HN 0.322 nan 8.250 nan 0.000 0.485 180 I N 2.353 122.917 120.570 -0.010 0.000 2.509 180 I HA 0.098 4.265 4.170 -0.004 0.000 0.293 180 I C 0.385 176.499 176.117 -0.006 0.000 1.020 180 I CA -0.526 60.771 61.300 -0.005 0.000 1.088 180 I CB 1.739 39.729 38.000 -0.016 0.000 1.267 180 I HN 0.637 nan 8.210 nan 0.000 0.430 181 S N 5.591 121.292 115.700 0.002 0.000 2.586 181 S HA 0.427 4.895 4.470 -0.004 0.000 0.274 181 S C -2.037 172.563 174.600 -0.001 0.000 1.281 181 S CA -1.038 57.163 58.200 0.001 0.000 1.035 181 S CB 1.497 64.701 63.200 0.007 0.000 0.962 181 S HN 0.389 nan 8.310 nan 0.000 0.512 182 P HA -0.066 nan 4.420 nan 0.000 0.216 182 P C 1.556 178.856 177.300 -0.001 0.000 1.150 182 P CA 1.766 64.862 63.100 -0.007 0.000 0.837 182 P CB -0.144 31.551 31.700 -0.008 0.000 0.786 183 A N -0.428 122.395 122.820 0.005 0.000 1.902 183 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 183 A C 2.265 179.863 177.584 0.022 0.000 1.181 183 A CA 1.974 54.019 52.037 0.013 0.000 0.623 183 A CB -1.067 17.942 19.000 0.015 0.000 0.818 183 A HN 0.022 nan 8.150 nan 0.000 0.443 184 K N -0.083 120.331 120.400 0.023 0.000 2.057 184 K HA -0.052 4.266 4.320 -0.004 0.000 0.207 184 K C 1.718 178.338 176.600 0.033 0.000 1.049 184 K CA 1.779 58.087 56.287 0.035 0.000 0.931 184 K CB -0.760 31.759 32.500 0.031 0.000 0.714 184 K HN 0.198 nan 8.250 nan 0.000 0.440 185 V N 0.778 120.698 119.914 0.010 0.000 2.358 185 V HA -0.207 3.911 4.120 -0.004 0.000 0.246 185 V C 2.305 178.393 176.094 -0.010 0.000 1.047 185 V CA 1.898 64.192 62.300 -0.009 0.000 1.035 185 V CB -0.822 30.987 31.823 -0.024 0.000 0.658 185 V HN 0.444 nan 8.190 nan 0.000 0.452 186 A N -0.451 122.368 122.820 -0.002 0.000 1.933 186 A HA -0.260 4.057 4.320 -0.004 0.000 0.218 186 A C 2.291 179.888 177.584 0.022 0.000 1.175 186 A CA 1.914 53.949 52.037 -0.003 0.000 0.628 186 A CB -0.472 18.526 19.000 -0.003 0.000 0.814 186 A HN 0.625 nan 8.150 nan 0.000 0.444 187 E N -0.113 120.114 120.200 0.047 0.000 2.051 187 E HA -0.150 4.198 4.350 -0.004 0.000 0.192 187 E C 1.903 178.579 176.600 0.127 0.000 0.991 187 E CA 1.651 58.101 56.400 0.082 0.000 0.799 187 E CB -0.138 29.622 29.700 0.100 0.000 0.748 187 E HN 0.322 nan 8.360 nan 0.000 0.449 188 V N 0.778 120.781 119.914 0.149 0.000 2.295 188 V HA -0.247 3.870 4.120 -0.004 0.000 0.246 188 V C 2.442 178.583 176.094 0.077 0.000 1.049 188 V CA 2.179 64.619 62.300 0.234 0.000 1.024 188 V CB -0.823 31.090 31.823 0.150 0.000 0.648 188 V HN 0.378 nan 8.190 nan 0.000 0.447 189 T N -0.263 114.267 114.554 -0.040 0.000 2.720 189 T HA -0.272 4.075 4.350 -0.004 0.000 0.268 189 T C 1.998 176.745 174.700 0.079 0.000 1.037 189 T CA 2.019 64.082 62.100 -0.062 0.000 1.144 189 T CB -0.268 68.555 68.868 -0.075 0.000 0.864 189 T HN 0.343 nan 8.240 nan 0.000 0.444 190 K N 1.411 121.856 120.400 0.075 0.000 2.063 190 K HA -0.106 4.212 4.320 -0.004 0.000 0.208 190 K C 2.152 178.833 176.600 0.134 0.000 1.048 190 K CA 1.521 57.874 56.287 0.111 0.000 0.928 190 K CB -0.271 32.272 32.500 0.070 0.000 0.713 190 K HN 0.049 nan 8.250 nan 0.000 0.442 191 K N -0.272 120.180 120.400 0.086 0.000 1.991 191 K HA -0.077 4.241 4.320 -0.004 0.000 0.212 191 K C 1.847 178.478 176.600 0.052 0.000 1.049 191 K CA 1.781 58.029 56.287 -0.064 0.000 0.932 191 K CB -0.649 31.607 32.500 -0.406 0.000 0.717 191 K HN 0.119 nan 8.250 nan 0.000 0.441 192 F N -0.383 119.522 119.950 -0.076 0.000 2.154 192 F HA -0.173 4.350 4.527 -0.006 0.000 0.301 192 F C 2.322 178.136 175.800 0.023 0.000 1.087 192 F CA 1.330 59.327 58.000 -0.006 0.000 1.274 192 F CB -1.002 38.028 39.000 0.049 0.000 1.009 192 F HN 0.176 nan 8.300 nan 0.000 0.485 193 Y N 0.680 121.059 120.300 0.131 0.000 2.220 193 Y HA -0.229 4.318 4.550 -0.005 0.000 0.291 193 Y C 2.728 178.637 175.900 0.015 0.000 1.129 193 Y CA 1.586 59.717 58.100 0.050 0.000 1.161 193 Y CB -0.304 38.172 38.460 0.027 0.000 0.997 193 Y HN 0.070 nan 8.280 nan 0.000 0.522 194 S N -0.300 115.384 115.700 -0.027 0.000 2.447 194 S HA -0.176 4.291 4.470 -0.004 0.000 0.233 194 S C 1.752 176.261 174.600 -0.152 0.000 1.006 194 S CA 1.248 59.372 58.200 -0.126 0.000 0.957 194 S CB -0.509 62.669 63.200 -0.036 0.000 0.773 194 S HN 0.548 nan 8.310 nan 0.000 0.507 195 M N 0.569 120.090 119.600 -0.132 0.000 2.506 195 M HA 0.207 4.685 4.480 -0.004 0.000 0.260 195 M C 1.759 177.979 176.300 -0.132 0.000 1.104 195 M CA 0.981 56.200 55.300 -0.136 0.000 1.112 195 M CB 0.123 32.629 32.600 -0.158 0.000 1.401 195 M HN 0.698 nan 8.290 nan 0.000 0.473 196 G N -0.685 108.026 108.800 -0.149 0.000 2.425 196 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.177 196 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.177 196 G C -0.027 174.845 174.900 -0.047 0.000 0.999 196 G CA -0.738 44.290 45.100 -0.120 0.000 0.723 196 G HN 0.371 nan 8.290 nan 0.000 0.491 197 C N 2.398 121.692 119.300 -0.008 0.000 2.633 197 C HA 0.371 4.829 4.460 -0.004 0.000 0.415 197 C C 1.924 177.003 174.990 0.147 0.000 1.393 197 C CA 0.711 59.784 59.018 0.092 0.000 1.700 197 C CB -1.251 26.561 27.740 0.120 0.000 2.541 197 C HN 0.573 nan 8.230 nan 0.000 0.603 198 Y N 0.836 121.171 120.300 0.059 0.000 2.457 198 Y HA 0.218 4.766 4.550 -0.004 0.000 0.292 198 Y C 0.705 176.693 175.900 0.145 0.000 1.125 198 Y CA 0.651 58.807 58.100 0.094 0.000 1.254 198 Y CB -0.161 38.330 38.460 0.051 0.000 1.012 198 Y HN 0.738 nan 8.280 nan 0.000 0.555 199 E N 0.256 120.037 120.200 -0.700 0.000 2.366 199 E HA 0.563 4.911 4.350 -0.004 0.000 0.278 199 E C -2.118 174.276 176.600 -0.344 0.000 0.923 199 E CA -1.011 55.020 56.400 -0.615 0.000 0.761 199 E CB 1.742 30.799 29.700 -1.072 0.000 1.231 199 E HN 0.125 nan 8.360 nan 0.000 0.443 200 I N 2.222 122.663 120.570 -0.216 0.000 2.478 200 I HA 0.232 4.399 4.170 -0.004 0.000 0.287 200 I C -0.359 175.646 176.117 -0.188 0.000 1.042 200 I CA -0.416 60.789 61.300 -0.159 0.000 1.067 200 I CB 1.937 39.894 38.000 -0.073 0.000 1.233 200 I HN 0.294 nan 8.210 nan 0.000 0.431 201 S N 6.448 121.995 115.700 -0.255 0.000 2.457 201 S HA 0.616 5.083 4.470 -0.004 0.000 0.289 201 S C -0.326 174.268 174.600 -0.011 0.000 1.163 201 S CA -0.543 57.548 58.200 -0.181 0.000 1.078 201 S CB 0.263 63.214 63.200 -0.414 0.000 0.987 201 S HN 0.492 nan 8.310 nan 0.000 0.482 202 L N 5.435 126.670 121.223 0.020 0.000 2.328 202 L HA 0.405 4.743 4.340 -0.004 0.000 0.280 202 L C 1.085 178.018 176.870 0.104 0.000 1.111 202 L CA -0.707 54.152 54.840 0.032 0.000 0.909 202 L CB 0.278 42.333 42.059 -0.007 0.000 1.277 202 L HN 0.733 nan 8.230 nan 0.000 0.433 203 G N 0.762 109.639 108.800 0.129 0.000 2.349 203 G HA2 0.101 4.059 3.960 -0.004 0.000 0.281 203 G HA3 0.101 4.059 3.960 -0.004 0.000 0.281 203 G C -0.220 174.732 174.900 0.086 0.000 1.182 203 G CA -0.338 44.844 45.100 0.136 0.000 0.899 203 G HN 0.553 nan 8.290 nan 0.000 0.455 204 D N 2.690 123.181 120.400 0.153 0.000 2.551 204 D HA 0.117 4.755 4.640 -0.004 0.000 0.223 204 D C 1.824 178.243 176.300 0.198 0.000 1.144 204 D CA -0.234 53.833 54.000 0.112 0.000 1.025 204 D CB 0.001 40.863 40.800 0.104 0.000 1.085 204 D HN 0.234 nan 8.370 nan 0.000 0.506 205 T N 2.683 117.279 114.554 0.071 0.000 2.531 205 T HA -0.266 4.082 4.350 -0.004 0.000 0.261 205 T C 1.820 176.442 174.700 -0.130 0.000 1.141 205 T CA 1.948 64.030 62.100 -0.030 0.000 1.176 205 T CB -0.364 68.372 68.868 -0.220 0.000 0.863 205 T HN 0.691 nan 8.240 nan 0.000 0.424 206 I N -0.467 120.060 120.570 -0.072 0.000 3.646 206 I HA 0.431 4.598 4.170 -0.004 0.000 0.301 206 I C 1.514 177.708 176.117 0.127 0.000 1.276 206 I CA 0.298 61.587 61.300 -0.019 0.000 1.254 206 I CB -1.102 36.889 38.000 -0.016 0.000 1.020 206 I HN 0.432 nan 8.210 nan 0.000 0.473 207 G N 2.376 111.276 108.800 0.167 0.000 2.203 207 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.263 207 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.263 207 G C 0.771 175.817 174.900 0.243 0.000 1.012 207 G CA 0.668 45.904 45.100 0.227 0.000 0.749 207 G HN 0.766 nan 8.290 nan 0.000 0.512 208 V N -2.003 117.966 119.914 0.091 0.000 3.623 208 V HA 0.531 4.649 4.120 -0.004 0.000 0.271 208 V C 1.585 177.618 176.094 -0.102 0.000 1.248 208 V CA 0.723 62.950 62.300 -0.122 0.000 1.156 208 V CB -0.394 31.318 31.823 -0.184 0.000 0.870 208 V HN 1.050 nan 8.190 nan 0.000 0.453 209 G N 1.444 110.232 108.800 -0.020 0.000 2.483 209 G HA2 0.475 4.433 3.960 -0.004 0.000 0.248 209 G HA3 0.475 4.433 3.960 -0.004 0.000 0.248 209 G C 0.037 174.928 174.900 -0.016 0.000 1.248 209 G CA 0.639 45.726 45.100 -0.021 0.000 0.838 209 G HN 0.698 nan 8.290 nan 0.000 0.566 210 T N -0.006 114.534 114.554 -0.023 0.000 2.924 210 T HA 0.543 4.891 4.350 -0.004 0.000 0.291 210 T C -1.969 172.725 174.700 -0.010 0.000 1.045 210 T CA -1.696 60.394 62.100 -0.016 0.000 1.015 210 T CB 2.433 71.285 68.868 -0.027 0.000 1.103 210 T HN 0.144 nan 8.240 nan 0.000 0.496 211 P HA -0.132 nan 4.420 nan 0.000 0.218 211 P C 1.771 179.066 177.300 -0.009 0.000 1.154 211 P CA 1.722 64.819 63.100 -0.005 0.000 0.872 211 P CB -0.321 31.377 31.700 -0.003 0.000 0.790 212 G N -0.571 108.222 108.800 -0.011 0.000 2.402 212 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.216 212 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.216 212 G C 1.402 176.293 174.900 -0.014 0.000 1.162 212 G CA 0.439 45.532 45.100 -0.012 0.000 0.777 212 G HN 0.144 nan 8.290 nan 0.000 0.539 213 I N 0.675 121.235 120.570 -0.017 0.000 2.315 213 I HA -0.086 4.082 4.170 -0.004 0.000 0.248 213 I C 2.575 178.682 176.117 -0.015 0.000 1.117 213 I CA 1.168 62.458 61.300 -0.018 0.000 1.404 213 I CB -0.856 37.130 38.000 -0.024 0.000 1.071 213 I HN 0.242 nan 8.210 nan 0.000 0.419 214 M N 1.345 120.938 119.600 -0.012 0.000 2.132 214 M HA -0.210 4.268 4.480 -0.004 0.000 0.263 214 M C 2.236 178.528 176.300 -0.012 0.000 1.065 214 M CA 1.873 57.167 55.300 -0.010 0.000 1.122 214 M CB -0.591 32.006 32.600 -0.005 0.000 1.365 214 M HN 0.068 nan 8.290 nan 0.000 0.411 215 K N -0.407 119.985 120.400 -0.012 0.000 2.057 215 K HA -0.194 4.124 4.320 -0.004 0.000 0.207 215 K C 1.450 178.042 176.600 -0.015 0.000 1.049 215 K CA 1.956 58.235 56.287 -0.013 0.000 0.931 215 K CB -0.276 32.217 32.500 -0.012 0.000 0.714 215 K HN 0.371 nan 8.250 nan 0.000 0.440 216 D N 0.661 121.053 120.400 -0.014 0.000 2.117 216 D HA -0.201 4.437 4.640 -0.004 0.000 0.197 216 D C 1.866 178.157 176.300 -0.015 0.000 0.987 216 D CA 1.020 55.012 54.000 -0.014 0.000 0.829 216 D CB -0.157 40.635 40.800 -0.013 0.000 0.961 216 D HN 0.264 nan 8.370 nan 0.000 0.460 217 M N 0.589 120.179 119.600 -0.017 0.000 2.086 217 M HA -0.114 4.364 4.480 -0.004 0.000 0.261 217 M C 2.091 178.377 176.300 -0.024 0.000 1.067 217 M CA 1.123 56.412 55.300 -0.019 0.000 1.116 217 M CB -0.529 32.059 32.600 -0.019 0.000 1.348 217 M HN 0.001 nan 8.290 nan 0.000 0.407 218 L N -0.723 120.485 121.223 -0.024 0.000 2.083 218 L HA -0.202 4.135 4.340 -0.004 0.000 0.209 218 L C 2.647 179.498 176.870 -0.031 0.000 1.083 218 L CA 1.397 56.219 54.840 -0.030 0.000 0.752 218 L CB -0.833 41.210 42.059 -0.027 0.000 0.899 218 L HN 0.378 nan 8.230 nan 0.000 0.433 219 S N -0.408 115.277 115.700 -0.025 0.000 2.356 219 S HA -0.172 4.295 4.470 -0.004 0.000 0.223 219 S C 2.113 176.699 174.600 -0.024 0.000 1.032 219 S CA 1.300 59.486 58.200 -0.023 0.000 1.005 219 S CB -0.052 63.137 63.200 -0.018 0.000 0.867 219 S HN 0.463 nan 8.310 nan 0.000 0.449 220 A N 0.597 123.405 122.820 -0.021 0.000 1.902 220 A HA -0.007 4.311 4.320 -0.004 0.000 0.217 220 A C 2.296 179.865 177.584 -0.025 0.000 1.181 220 A CA 1.697 53.724 52.037 -0.018 0.000 0.623 220 A CB -0.899 18.093 19.000 -0.013 0.000 0.818 220 A HN 0.434 nan 8.150 nan 0.000 0.443 221 V N -0.135 119.759 119.914 -0.034 0.000 2.307 221 V HA -0.293 3.825 4.120 -0.004 0.000 0.245 221 V C 2.566 178.621 176.094 -0.064 0.000 1.045 221 V CA 2.165 64.436 62.300 -0.048 0.000 1.024 221 V CB -0.719 31.070 31.823 -0.057 0.000 0.651 221 V HN 0.580 nan 8.190 nan 0.000 0.449 222 M N -0.502 119.062 119.600 -0.060 0.000 2.435 222 M HA -0.196 4.282 4.480 -0.004 0.000 0.262 222 M C 2.194 178.458 176.300 -0.059 0.000 1.065 222 M CA 1.351 56.610 55.300 -0.067 0.000 1.076 222 M CB -0.328 32.240 32.600 -0.052 0.000 1.403 222 M HN 0.375 nan 8.290 nan 0.000 0.454 223 Q N 0.056 119.830 119.800 -0.043 0.000 2.187 223 Q HA -0.079 4.259 4.340 -0.004 0.000 0.199 223 Q C 1.659 177.640 176.000 -0.031 0.000 0.957 223 Q CA 1.080 56.865 55.803 -0.030 0.000 0.857 223 Q CB -0.084 28.643 28.738 -0.018 0.000 0.929 223 Q HN 0.558 nan 8.270 nan 0.000 0.453 224 E N 0.017 120.193 120.200 -0.040 0.000 2.251 224 E HA 0.105 4.453 4.350 -0.004 0.000 0.194 224 E C 0.319 176.871 176.600 -0.081 0.000 0.964 224 E CA 0.223 56.604 56.400 -0.032 0.000 0.868 224 E CB 0.830 30.524 29.700 -0.009 0.000 0.828 224 E HN 0.004 nan 8.360 nan 0.000 0.481 225 V N 4.303 124.118 119.914 -0.165 0.000 2.604 225 V HA 0.263 4.380 4.120 -0.004 0.000 0.305 225 V C -2.369 173.522 176.094 -0.338 0.000 1.043 225 V CA -2.080 59.991 62.300 -0.381 0.000 0.888 225 V CB 2.037 33.608 31.823 -0.420 0.000 0.995 225 V HN -0.005 nan 8.190 nan 0.000 0.429 226 P HA 0.062 nan 4.420 nan 0.000 0.268 226 P C 0.745 177.931 177.300 -0.191 0.000 1.205 226 P CA -0.212 62.756 63.100 -0.220 0.000 0.771 226 P CB 1.197 32.806 31.700 -0.151 0.000 0.858 227 L N 4.076 125.231 121.223 -0.114 0.000 2.043 227 L HA -0.244 4.094 4.340 -0.004 0.000 0.212 227 L C 2.614 179.438 176.870 -0.076 0.000 1.075 227 L CA 2.543 57.331 54.840 -0.087 0.000 0.752 227 L CB -1.720 40.306 42.059 -0.055 0.000 0.891 227 L HN 0.531 nan 8.230 nan 0.000 0.432 228 A N -1.079 121.708 122.820 -0.055 0.000 1.978 228 A HA -0.117 4.200 4.320 -0.004 0.000 0.220 228 A C 2.113 179.674 177.584 -0.038 0.000 1.170 228 A CA 1.656 53.678 52.037 -0.026 0.000 0.636 228 A CB -0.877 18.128 19.000 0.008 0.000 0.810 228 A HN 0.474 nan 8.150 nan 0.000 0.448 229 A N -1.568 121.203 122.820 -0.081 0.000 2.370 229 A HA 0.531 4.849 4.320 -0.004 0.000 0.238 229 A C 0.123 177.616 177.584 -0.152 0.000 1.289 229 A CA -0.050 51.925 52.037 -0.103 0.000 0.885 229 A CB -0.243 18.705 19.000 -0.086 0.000 0.961 229 A HN 0.283 nan 8.150 nan 0.000 0.499 230 L N -0.450 120.695 121.223 -0.130 0.000 2.334 230 L HA 0.837 5.175 4.340 -0.004 0.000 0.273 230 L C 0.134 176.946 176.870 -0.098 0.000 1.013 230 L CA -0.554 54.214 54.840 -0.120 0.000 0.816 230 L CB 1.533 43.528 42.059 -0.107 0.000 1.278 230 L HN 0.221 nan 8.230 nan 0.000 0.431 231 A N 1.828 124.592 122.820 -0.092 0.000 2.572 231 A HA 0.772 5.089 4.320 -0.004 0.000 0.295 231 A C -1.665 175.902 177.584 -0.028 0.000 1.072 231 A CA -0.554 51.443 52.037 -0.066 0.000 0.691 231 A CB 1.910 20.855 19.000 -0.092 0.000 1.291 231 A HN 0.473 nan 8.150 nan 0.000 0.404 232 V N 1.088 121.001 119.914 -0.002 0.000 2.581 232 V HA 0.704 4.822 4.120 -0.004 0.000 0.303 232 V C -0.835 175.309 176.094 0.083 0.000 1.041 232 V CA -0.394 61.927 62.300 0.036 0.000 0.907 232 V CB 1.727 33.556 31.823 0.011 0.000 0.994 232 V HN 1.067 nan 8.190 nan 0.000 0.442 233 H N 5.140 124.227 119.070 0.028 0.000 2.854 233 H HA 0.527 5.081 4.556 -0.003 0.000 0.275 233 H C -0.979 174.339 175.328 -0.017 0.000 1.198 233 H CA -0.472 55.597 56.048 0.034 0.000 1.489 233 H CB 0.546 30.413 29.762 0.175 0.000 1.519 233 H HN 0.810 nan 8.280 nan 0.000 0.503 234 C N 4.824 124.098 119.300 -0.044 0.000 2.295 234 C HA 0.312 4.769 4.460 -0.004 0.000 0.331 234 C C 0.258 175.180 174.990 -0.113 0.000 1.280 234 C CA -0.768 58.243 59.018 -0.011 0.000 1.746 234 C CB -0.202 27.536 27.740 -0.003 0.000 2.328 234 C HN 0.790 nan 8.230 nan 0.000 0.521 235 H N 1.233 120.350 119.070 0.079 0.000 2.505 235 H HA 0.112 4.666 4.556 -0.004 0.000 0.351 235 H C -0.156 175.199 175.328 0.044 0.000 1.151 235 H CA 0.382 56.465 56.048 0.059 0.000 1.339 235 H CB 1.332 31.138 29.762 0.074 0.000 1.483 235 H HN 0.649 nan 8.280 nan 0.000 0.558 236 D N 0.908 121.380 120.400 0.121 0.000 2.491 236 D HA 0.053 4.691 4.640 -0.004 0.000 0.228 236 D C 0.937 177.261 176.300 0.040 0.000 1.183 236 D CA -0.067 53.974 54.000 0.068 0.000 0.827 236 D CB 0.215 41.029 40.800 0.023 0.000 0.989 236 D HN 0.487 nan 8.370 nan 0.000 0.494 237 T N -0.512 114.068 114.554 0.043 0.000 2.737 237 T HA -0.215 4.132 4.350 -0.004 0.000 0.269 237 T C 0.860 175.355 174.700 -0.342 0.000 1.040 237 T CA 1.298 63.311 62.100 -0.144 0.000 1.142 237 T CB -0.235 68.533 68.868 -0.167 0.000 0.861 237 T HN 0.345 nan 8.240 nan 0.000 0.456 238 Y N 0.144 120.454 120.300 0.017 0.000 2.636 238 Y HA 0.470 5.017 4.550 -0.004 0.000 0.260 238 Y C 1.632 177.536 175.900 0.007 0.000 1.177 238 Y CA -0.502 57.603 58.100 0.008 0.000 1.209 238 Y CB 0.237 38.699 38.460 0.004 0.000 1.166 238 Y HN 0.279 nan 8.280 nan 0.000 0.531 239 G N 0.298 109.151 108.800 0.089 0.000 2.153 239 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.252 239 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.252 239 G C 0.932 175.872 174.900 0.065 0.000 0.994 239 G CA 0.517 45.652 45.100 0.059 0.000 0.698 239 G HN 0.356 nan 8.290 nan 0.000 0.521 240 Q N -0.831 119.022 119.800 0.088 0.000 2.319 240 Q HA 0.469 4.807 4.340 -0.004 0.000 0.202 240 Q C 2.582 178.609 176.000 0.045 0.000 0.896 240 Q CA 0.941 56.783 55.803 0.064 0.000 0.942 240 Q CB 0.032 28.812 28.738 0.070 0.000 1.083 240 Q HN 0.772 nan 8.270 nan 0.000 0.510 241 A N 1.553 124.398 122.820 0.043 0.000 1.859 241 A HA -0.212 4.106 4.320 -0.004 0.000 0.217 241 A C 2.075 179.661 177.584 0.004 0.000 1.198 241 A CA 1.568 53.615 52.037 0.018 0.000 0.629 241 A CB -0.722 18.277 19.000 -0.002 0.000 0.830 241 A HN 0.322 nan 8.150 nan 0.000 0.446 242 L N -0.455 120.770 121.223 0.005 0.000 2.046 242 L HA -0.091 4.246 4.340 -0.004 0.000 0.208 242 L C 2.769 179.643 176.870 0.007 0.000 1.077 242 L CA 2.259 57.102 54.840 0.004 0.000 0.747 242 L CB -0.819 41.247 42.059 0.012 0.000 0.896 242 L HN 0.388 nan 8.230 nan 0.000 0.432 243 A N -0.962 121.866 122.820 0.012 0.000 1.930 243 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 243 A C 2.142 179.730 177.584 0.007 0.000 1.175 243 A CA 1.936 53.980 52.037 0.011 0.000 0.627 243 A CB -0.870 18.138 19.000 0.014 0.000 0.815 243 A HN 0.658 nan 8.150 nan 0.000 0.443 244 N N -0.958 117.748 118.700 0.010 0.000 2.188 244 N HA -0.110 4.628 4.740 -0.004 0.000 0.184 244 N C 1.564 177.075 175.510 0.002 0.000 1.018 244 N CA 1.575 54.630 53.050 0.008 0.000 0.858 244 N CB -0.128 38.369 38.487 0.017 0.000 0.989 244 N HN 0.436 nan 8.380 nan 0.000 0.426 245 T N 1.611 116.164 114.554 -0.002 0.000 2.777 245 T HA -0.041 4.307 4.350 -0.004 0.000 0.266 245 T C 1.862 176.557 174.700 -0.008 0.000 1.040 245 T CA 0.400 62.494 62.100 -0.009 0.000 1.141 245 T CB -0.127 68.730 68.868 -0.018 0.000 0.868 245 T HN 0.190 nan 8.240 nan 0.000 0.444 246 L N 0.399 121.619 121.223 -0.004 0.000 2.083 246 L HA -0.126 4.212 4.340 -0.004 0.000 0.209 246 L C 2.488 179.354 176.870 -0.006 0.000 1.083 246 L CA 1.543 56.380 54.840 -0.004 0.000 0.752 246 L CB -0.340 41.718 42.059 -0.000 0.000 0.899 246 L HN 0.316 nan 8.230 nan 0.000 0.433 247 M N 0.029 119.626 119.600 -0.005 0.000 2.080 247 M HA -0.195 4.282 4.480 -0.004 0.000 0.260 247 M C 2.250 178.544 176.300 -0.010 0.000 1.068 247 M CA 2.280 57.576 55.300 -0.006 0.000 1.109 247 M CB -0.626 31.971 32.600 -0.005 0.000 1.342 247 M HN 0.260 nan 8.290 nan 0.000 0.405 248 A N -0.162 122.652 122.820 -0.010 0.000 1.908 248 A HA -0.148 4.170 4.320 -0.004 0.000 0.218 248 A C 2.195 179.770 177.584 -0.016 0.000 1.181 248 A CA 1.933 53.962 52.037 -0.014 0.000 0.627 248 A CB -1.210 17.782 19.000 -0.014 0.000 0.818 248 A HN 0.596 nan 8.150 nan 0.000 0.445 249 L N -0.968 120.247 121.223 -0.014 0.000 2.083 249 L HA -0.251 4.086 4.340 -0.004 0.000 0.209 249 L C 2.790 179.652 176.870 -0.012 0.000 1.083 249 L CA 1.532 56.364 54.840 -0.013 0.000 0.752 249 L CB -0.534 41.518 42.059 -0.012 0.000 0.899 249 L HN 0.490 nan 8.230 nan 0.000 0.433 250 Q N -0.949 118.845 119.800 -0.011 0.000 2.297 250 Q HA -0.081 4.257 4.340 -0.004 0.000 0.204 250 Q C 2.115 178.108 176.000 -0.013 0.000 0.962 250 Q CA 0.913 56.710 55.803 -0.011 0.000 0.879 250 Q CB 0.063 28.795 28.738 -0.009 0.000 0.947 250 Q HN 0.480 nan 8.270 nan 0.000 0.462 251 M N -1.570 118.021 119.600 -0.015 0.000 2.558 251 M HA 0.092 4.570 4.480 -0.004 0.000 0.255 251 M C 1.095 177.382 176.300 -0.020 0.000 1.113 251 M CA 1.128 56.417 55.300 -0.018 0.000 1.097 251 M CB 0.609 33.197 32.600 -0.020 0.000 1.426 251 M HN 0.460 nan 8.290 nan 0.000 0.488 252 G N 0.057 108.846 108.800 -0.019 0.000 2.231 252 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.206 252 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.206 252 G C 0.164 175.051 174.900 -0.023 0.000 0.996 252 G CA -0.200 44.888 45.100 -0.020 0.000 0.645 252 G HN 0.259 nan 8.290 nan 0.000 0.498 253 V N 2.299 122.197 119.914 -0.026 0.000 2.617 253 V HA 0.380 4.498 4.120 -0.004 0.000 0.304 253 V C 1.551 177.632 176.094 -0.022 0.000 1.040 253 V CA 1.508 63.791 62.300 -0.030 0.000 1.149 253 V CB 1.455 33.259 31.823 -0.031 0.000 0.914 253 V HN 1.045 nan 8.190 nan 0.000 0.487 254 S N 2.686 118.374 115.700 -0.021 0.000 2.650 254 S HA 0.312 4.780 4.470 -0.004 0.000 0.240 254 S C -0.203 174.391 174.600 -0.011 0.000 1.007 254 S CA -0.070 58.123 58.200 -0.011 0.000 0.984 254 S CB 0.843 64.041 63.200 -0.003 0.000 0.910 254 S HN 0.768 nan 8.310 nan 0.000 0.509 255 V N 1.100 121.001 119.914 -0.021 0.000 2.668 255 V HA 0.856 4.973 4.120 -0.004 0.000 0.304 255 V C -1.095 174.981 176.094 -0.031 0.000 1.071 255 V CA -0.344 61.942 62.300 -0.024 0.000 0.894 255 V CB 1.678 33.485 31.823 -0.028 0.000 1.008 255 V HN 0.569 nan 8.190 nan 0.000 0.425 256 V N 4.321 124.216 119.914 -0.032 0.000 2.925 256 V HA 0.776 4.894 4.120 -0.004 0.000 0.311 256 V C -1.137 174.921 176.094 -0.060 0.000 1.104 256 V CA -0.450 61.826 62.300 -0.041 0.000 0.954 256 V CB 2.335 34.132 31.823 -0.044 0.000 1.022 256 V HN 0.909 nan 8.190 nan 0.000 0.427 257 D N 3.564 123.908 120.400 -0.094 0.000 2.225 257 D HA 0.790 5.428 4.640 -0.004 0.000 0.249 257 D C -0.095 176.037 176.300 -0.280 0.000 1.052 257 D CA 0.366 54.260 54.000 -0.176 0.000 0.909 257 D CB 1.710 42.368 40.800 -0.237 0.000 1.186 257 D HN 1.163 nan 8.370 nan 0.000 0.431 258 S N -0.437 115.130 115.700 -0.221 0.000 2.578 258 S HA 0.620 5.088 4.470 -0.004 0.000 0.272 258 S C -1.048 173.481 174.600 -0.119 0.000 1.145 258 S CA -0.946 57.139 58.200 -0.192 0.000 0.835 258 S CB 1.274 64.402 63.200 -0.120 0.000 1.104 258 S HN 0.138 nan 8.310 nan 0.000 0.458 259 S N 1.049 116.692 115.700 -0.095 0.000 2.537 259 S HA 0.626 5.094 4.470 -0.004 0.000 0.301 259 S C 1.367 175.952 174.600 -0.026 0.000 1.092 259 S CA -0.600 57.575 58.200 -0.041 0.000 1.048 259 S CB 1.480 64.667 63.200 -0.022 0.000 1.053 259 S HN 0.781 nan 8.310 nan 0.000 0.501 260 V N 2.369 122.279 119.914 -0.006 0.000 2.305 260 V HA -0.227 3.890 4.120 -0.004 0.000 0.207 260 V C 2.049 178.139 176.094 -0.006 0.000 0.919 260 V CA 1.958 64.257 62.300 -0.000 0.000 1.017 260 V CB -1.185 30.649 31.823 0.017 0.000 0.667 260 V HN 1.030 nan 8.190 nan 0.000 0.500 261 A N 0.551 123.369 122.820 -0.002 0.000 2.150 261 A HA 0.408 4.726 4.320 -0.004 0.000 0.220 261 A C 1.649 179.225 177.584 -0.013 0.000 1.356 261 A CA 0.844 52.876 52.037 -0.009 0.000 1.145 261 A CB -1.546 17.448 19.000 -0.011 0.000 0.826 261 A HN 2.064 nan 8.150 nan 0.000 0.524 262 G N -0.955 107.836 108.800 -0.015 0.000 2.221 262 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.265 262 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.265 262 G C 0.011 174.910 174.900 -0.001 0.000 1.041 262 G CA 0.423 45.515 45.100 -0.015 0.000 0.807 262 G HN 0.558 nan 8.290 nan 0.000 0.502 263 L N -0.467 120.758 121.223 0.004 0.000 2.439 263 L HA 0.749 5.087 4.340 -0.004 0.000 0.261 263 L C 1.141 178.037 176.870 0.044 0.000 1.153 263 L CA 0.260 55.110 54.840 0.017 0.000 0.808 263 L CB 1.297 43.363 42.059 0.012 0.000 1.126 263 L HN 0.880 nan 8.230 nan 0.000 0.460 264 G N -0.145 108.692 108.800 0.062 0.000 2.369 264 G HA2 0.453 4.410 3.960 -0.004 0.000 0.307 264 G HA3 0.453 4.410 3.960 -0.004 0.000 0.307 264 G C -0.756 174.216 174.900 0.120 0.000 1.327 264 G CA -0.201 44.968 45.100 0.115 0.000 0.963 264 G HN 1.123 nan 8.290 nan 0.000 0.590 265 G N -2.153 106.738 108.800 0.152 0.000 2.634 265 G HA2 0.469 4.427 3.960 -0.004 0.000 0.568 265 G HA3 0.469 4.427 3.960 -0.004 0.000 0.568 265 G C -0.243 174.669 174.900 0.019 0.000 1.495 265 G CA 0.461 45.574 45.100 0.023 0.000 0.903 265 G HN 2.210 nan 8.290 nan 0.000 0.646 266 C N 5.925 125.208 119.300 -0.028 0.000 2.499 266 C HA 0.652 5.110 4.460 -0.004 0.000 0.386 266 C C 0.219 175.251 174.990 0.070 0.000 1.293 266 C CA -1.177 57.878 59.018 0.062 0.000 1.884 266 C CB 0.675 28.485 27.740 0.118 0.000 2.509 266 C HN 0.651 nan 8.230 nan 0.000 0.566 267 P HA -0.104 nan 4.420 nan 0.000 0.225 267 P C 0.021 177.146 177.300 -0.292 0.000 1.148 267 P CA 1.550 64.611 63.100 -0.067 0.000 0.779 267 P CB -0.046 31.648 31.700 -0.010 0.000 0.780 268 Y N -1.261 119.088 120.300 0.082 0.000 2.696 268 Y HA 0.514 5.062 4.550 -0.004 0.000 0.260 268 Y C 2.028 178.024 175.900 0.160 0.000 1.165 268 Y CA -0.192 57.959 58.100 0.085 0.000 1.189 268 Y CB -0.089 38.396 38.460 0.041 0.000 1.180 268 Y HN -0.038 nan 8.280 nan 0.000 0.538 269 A N -0.527 122.446 122.820 0.255 0.000 2.085 269 A HA 0.140 4.458 4.320 -0.004 0.000 0.208 269 A C 0.549 178.173 177.584 0.067 0.000 1.191 269 A CA 0.376 52.584 52.037 0.286 0.000 0.799 269 A CB 0.170 19.287 19.000 0.194 0.000 0.877 269 A HN 0.349 nan 8.150 nan 0.000 0.473 270 Q N -1.928 117.899 119.800 0.046 0.000 2.798 270 Q HA -0.021 4.316 4.340 -0.004 0.000 0.167 270 Q C 0.489 176.468 176.000 -0.035 0.000 1.478 270 Q CA 0.770 56.578 55.803 0.008 0.000 0.498 270 Q CB -1.322 27.454 28.738 0.064 0.000 0.665 270 Q HN 2.096 nan 8.270 nan 0.000 0.319 271 G N 1.100 109.877 108.800 -0.037 0.000 2.136 271 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.242 271 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.242 271 G C 0.230 175.090 174.900 -0.066 0.000 0.989 271 G CA 0.209 45.281 45.100 -0.046 0.000 0.682 271 G HN 1.616 nan 8.290 nan 0.000 0.522 272 A N 0.139 122.914 122.820 -0.075 0.000 2.444 272 A HA 0.748 5.066 4.320 -0.004 0.000 0.273 272 A C 0.844 178.372 177.584 -0.092 0.000 1.136 272 A CA 1.198 53.161 52.037 -0.123 0.000 0.799 272 A CB 0.586 19.499 19.000 -0.145 0.000 1.081 272 A HN 1.310 nan 8.150 nan 0.000 0.509 273 S N 1.840 117.494 115.700 -0.076 0.000 2.647 273 S HA 0.700 5.167 4.470 -0.004 0.000 0.284 273 S C 0.950 175.600 174.600 0.084 0.000 1.134 273 S CA 0.077 58.265 58.200 -0.020 0.000 1.027 273 S CB 0.501 63.672 63.200 -0.048 0.000 1.180 273 S HN 1.258 nan 8.310 nan 0.000 0.521 274 G N 0.966 109.819 108.800 0.087 0.000 2.606 274 G HA2 0.227 4.184 3.960 -0.004 0.000 0.252 274 G HA3 0.227 4.184 3.960 -0.004 0.000 0.252 274 G C -0.289 174.722 174.900 0.185 0.000 1.206 274 G CA -0.459 44.716 45.100 0.126 0.000 0.861 274 G HN 0.744 nan 8.290 nan 0.000 0.561 275 N N -0.690 118.053 118.700 0.072 0.000 2.483 275 N HA 0.122 4.859 4.740 -0.004 0.000 0.269 275 N C 0.222 175.663 175.510 -0.114 0.000 1.209 275 N CA -0.655 52.294 53.050 -0.168 0.000 0.969 275 N CB 1.796 40.127 38.487 -0.260 0.000 1.173 275 N HN 0.363 nan 8.380 nan 0.000 0.475 276 L N 1.602 122.734 121.223 -0.153 0.000 2.628 276 L HA -0.051 4.287 4.340 -0.004 0.000 0.292 276 L C 0.100 176.922 176.870 -0.080 0.000 1.250 276 L CA 0.064 54.848 54.840 -0.093 0.000 0.892 276 L CB -0.081 41.915 42.059 -0.105 0.000 1.138 276 L HN 0.580 nan 8.230 nan 0.000 0.502 277 A N 4.034 126.826 122.820 -0.047 0.000 2.451 277 A HA 0.318 4.636 4.320 -0.004 0.000 0.266 277 A C 1.305 178.870 177.584 -0.033 0.000 1.119 277 A CA 0.312 52.327 52.037 -0.036 0.000 0.786 277 A CB -0.128 18.857 19.000 -0.026 0.000 1.061 277 A HN 0.983 nan 8.150 nan 0.000 0.503 278 T N 2.417 116.950 114.554 -0.035 0.000 2.737 278 T HA -0.179 4.168 4.350 -0.004 0.000 0.269 278 T C 1.558 176.253 174.700 -0.009 0.000 1.040 278 T CA 2.413 64.496 62.100 -0.029 0.000 1.142 278 T CB -0.189 68.662 68.868 -0.028 0.000 0.861 278 T HN 0.833 nan 8.240 nan 0.000 0.456 279 E N 1.087 121.286 120.200 -0.003 0.000 2.077 279 E HA -0.101 4.246 4.350 -0.004 0.000 0.193 279 E C 2.017 178.640 176.600 0.039 0.000 0.989 279 E CA 1.147 57.556 56.400 0.014 0.000 0.800 279 E CB -0.182 29.519 29.700 0.002 0.000 0.746 279 E HN 0.414 nan 8.360 nan 0.000 0.452 280 D N -0.146 120.265 120.400 0.020 0.000 2.224 280 D HA -0.086 4.552 4.640 -0.004 0.000 0.205 280 D C 1.762 178.108 176.300 0.078 0.000 0.965 280 D CA 0.376 54.401 54.000 0.042 0.000 0.852 280 D CB -0.050 40.751 40.800 0.002 0.000 0.947 280 D HN 0.094 nan 8.370 nan 0.000 0.494 281 L N 0.780 122.024 121.223 0.036 0.000 2.095 281 L HA -0.073 4.264 4.340 -0.004 0.000 0.204 281 L C 2.219 179.106 176.870 0.027 0.000 1.080 281 L CA 1.042 55.894 54.840 0.021 0.000 0.759 281 L CB -0.475 41.576 42.059 -0.014 0.000 0.914 281 L HN 0.034 nan 8.230 nan 0.000 0.439 282 V N -2.143 117.790 119.914 0.031 0.000 2.427 282 V HA -0.270 3.847 4.120 -0.004 0.000 0.248 282 V C 2.400 178.515 176.094 0.036 0.000 1.051 282 V CA 1.791 64.100 62.300 0.015 0.000 1.048 282 V CB -1.605 30.221 31.823 0.005 0.000 0.666 282 V HN 0.565 nan 8.190 nan 0.000 0.456 283 Y N 0.794 121.079 120.300 -0.025 0.000 2.165 283 Y HA -0.240 4.308 4.550 -0.004 0.000 0.286 283 Y C 2.672 178.562 175.900 -0.017 0.000 1.155 283 Y CA 2.761 60.849 58.100 -0.019 0.000 1.164 283 Y CB -0.200 38.251 38.460 -0.016 0.000 0.978 283 Y HN 0.299 nan 8.280 nan 0.000 0.513 284 M N -0.732 118.904 119.600 0.060 0.000 2.086 284 M HA -0.206 4.272 4.480 -0.004 0.000 0.261 284 M C 1.909 178.163 176.300 -0.076 0.000 1.067 284 M CA 1.871 57.163 55.300 -0.014 0.000 1.116 284 M CB -0.280 32.342 32.600 0.036 0.000 1.348 284 M HN 0.385 nan 8.290 nan 0.000 0.407 285 L N -0.104 121.087 121.223 -0.053 0.000 2.017 285 L HA -0.213 4.125 4.340 -0.004 0.000 0.208 285 L C 2.321 179.143 176.870 -0.081 0.000 1.073 285 L CA 1.554 56.361 54.840 -0.055 0.000 0.745 285 L CB -0.931 41.104 42.059 -0.040 0.000 0.894 285 L HN 0.374 nan 8.230 nan 0.000 0.432 286 E N 0.147 120.279 120.200 -0.112 0.000 2.110 286 E HA -0.181 4.166 4.350 -0.004 0.000 0.193 286 E C 2.217 178.720 176.600 -0.163 0.000 0.988 286 E CA 1.040 57.364 56.400 -0.126 0.000 0.804 286 E CB -0.293 29.322 29.700 -0.141 0.000 0.745 286 E HN 0.584 nan 8.360 nan 0.000 0.458 287 G N 1.188 109.840 108.800 -0.246 0.000 2.422 287 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.218 287 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.218 287 G C 1.449 176.275 174.900 -0.124 0.000 1.146 287 G CA 0.363 45.322 45.100 -0.236 0.000 0.769 287 G HN 0.124 nan 8.290 nan 0.000 0.547 288 L N 0.697 121.865 121.223 -0.092 0.000 2.599 288 L HA 0.247 4.584 4.340 -0.004 0.000 0.230 288 L C 1.977 178.823 176.870 -0.040 0.000 1.141 288 L CA 0.364 55.172 54.840 -0.054 0.000 0.877 288 L CB -0.050 41.985 42.059 -0.039 0.000 1.009 288 L HN 0.363 nan 8.230 nan 0.000 0.447 289 G N 0.853 109.626 108.800 -0.047 0.000 2.160 289 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.251 289 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.251 289 G C 0.199 175.098 174.900 -0.001 0.000 1.008 289 G CA -0.072 45.013 45.100 -0.024 0.000 0.724 289 G HN 0.334 nan 8.290 nan 0.000 0.514 290 I N 0.804 121.371 120.570 -0.005 0.000 2.325 290 I HA 0.255 4.422 4.170 -0.004 0.000 0.291 290 I C 0.891 177.033 176.117 0.043 0.000 1.019 290 I CA -1.073 60.240 61.300 0.021 0.000 1.302 290 I CB 0.853 38.854 38.000 0.003 0.000 1.401 290 I HN 0.276 nan 8.210 nan 0.000 0.485 291 H N 5.053 124.110 119.070 -0.022 0.000 2.886 291 H HA 0.049 4.603 4.556 -0.004 0.000 0.329 291 H C 0.911 176.229 175.328 -0.016 0.000 1.044 291 H CA 0.766 56.803 56.048 -0.018 0.000 1.456 291 H CB 0.932 30.687 29.762 -0.013 0.000 1.464 291 H HN 0.735 nan 8.280 nan 0.000 0.573 292 T N 0.269 114.535 114.554 -0.479 0.000 2.980 292 T HA 0.211 4.558 4.350 -0.004 0.000 0.252 292 T C 1.570 176.001 174.700 -0.449 0.000 0.962 292 T CA 0.352 62.254 62.100 -0.329 0.000 0.932 292 T CB -0.126 68.640 68.868 -0.169 0.000 1.188 292 T HN 0.954 nan 8.240 nan 0.000 0.500 293 G N 1.185 109.596 108.800 -0.648 0.000 2.148 293 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.254 293 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.254 293 G C -0.009 174.791 174.900 -0.167 0.000 0.981 293 G CA 0.115 44.990 45.100 -0.375 0.000 0.670 293 G HN 0.832 nan 8.290 nan 0.000 0.528 294 V N 1.042 120.864 119.914 -0.154 0.000 2.472 294 V HA 0.475 4.593 4.120 -0.004 0.000 0.290 294 V C 0.435 176.493 176.094 -0.060 0.000 1.037 294 V CA -1.082 61.165 62.300 -0.089 0.000 0.908 294 V CB 1.856 33.633 31.823 -0.077 0.000 0.985 294 V HN 0.367 nan 8.190 nan 0.000 0.454 295 N N 3.459 122.137 118.700 -0.038 0.000 2.437 295 N HA 0.089 4.827 4.740 -0.004 0.000 0.243 295 N C 0.697 176.201 175.510 -0.010 0.000 1.041 295 N CA -0.415 52.624 53.050 -0.018 0.000 0.940 295 N CB 1.366 39.848 38.487 -0.009 0.000 1.133 295 N HN 0.646 nan 8.380 nan 0.000 0.506 296 L N 4.664 125.887 121.223 0.000 0.000 2.042 296 L HA -0.174 4.164 4.340 -0.004 0.000 0.210 296 L C 2.324 179.204 176.870 0.017 0.000 1.076 296 L CA 1.908 56.757 54.840 0.015 0.000 0.749 296 L CB -0.657 41.425 42.059 0.038 0.000 0.893 296 L HN 0.686 nan 8.230 nan 0.000 0.432 297 Q N -0.707 119.103 119.800 0.017 0.000 2.084 297 Q HA -0.256 4.081 4.340 -0.004 0.000 0.202 297 Q C 2.211 178.219 176.000 0.013 0.000 0.978 297 Q CA 1.909 57.722 55.803 0.017 0.000 0.844 297 Q CB 0.007 28.755 28.738 0.017 0.000 0.898 297 Q HN 0.537 nan 8.270 nan 0.000 0.426 298 K N 0.203 120.607 120.400 0.008 0.000 2.155 298 K HA -0.057 4.261 4.320 -0.004 0.000 0.203 298 K C 2.126 178.727 176.600 0.003 0.000 1.052 298 K CA 0.609 56.898 56.287 0.004 0.000 0.948 298 K CB -0.056 32.442 32.500 -0.003 0.000 0.728 298 K HN 0.254 nan 8.250 nan 0.000 0.448 299 L N 1.087 122.310 121.223 0.001 0.000 2.046 299 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 299 L C 2.030 178.910 176.870 0.016 0.000 1.077 299 L CA 1.226 56.067 54.840 0.002 0.000 0.747 299 L CB -0.110 41.947 42.059 -0.003 0.000 0.896 299 L HN 0.230 nan 8.230 nan 0.000 0.432 300 L N -0.408 120.825 121.223 0.016 0.000 2.083 300 L HA -0.236 4.101 4.340 -0.004 0.000 0.209 300 L C 2.489 179.379 176.870 0.034 0.000 1.083 300 L CA 1.307 56.159 54.840 0.020 0.000 0.752 300 L CB -0.396 41.671 42.059 0.014 0.000 0.899 300 L HN 0.300 nan 8.230 nan 0.000 0.433 301 E N -0.010 120.212 120.200 0.036 0.000 2.077 301 E HA -0.223 4.125 4.350 -0.004 0.000 0.193 301 E C 2.333 178.989 176.600 0.093 0.000 0.989 301 E CA 1.121 57.554 56.400 0.054 0.000 0.800 301 E CB -0.203 29.519 29.700 0.035 0.000 0.746 301 E HN 0.513 nan 8.360 nan 0.000 0.452 302 A N 1.400 124.266 122.820 0.076 0.000 1.908 302 A HA -0.140 4.177 4.320 -0.004 0.000 0.218 302 A C 2.447 180.121 177.584 0.150 0.000 1.181 302 A CA 1.852 53.962 52.037 0.122 0.000 0.627 302 A CB -1.278 17.761 19.000 0.066 0.000 0.818 302 A HN 0.366 nan 8.150 nan 0.000 0.445 303 G N 0.006 108.854 108.800 0.081 0.000 2.446 303 G HA2 -0.359 3.598 3.960 -0.004 0.000 0.217 303 G HA3 -0.359 3.598 3.960 -0.004 0.000 0.217 303 G C 1.506 176.434 174.900 0.046 0.000 1.168 303 G CA 1.426 46.557 45.100 0.051 0.000 0.771 303 G HN 0.627 nan 8.290 nan 0.000 0.551 304 N N -0.137 118.598 118.700 0.058 0.000 2.104 304 N HA -0.140 4.598 4.740 -0.004 0.000 0.190 304 N C 1.832 177.375 175.510 0.055 0.000 1.024 304 N CA 1.369 54.446 53.050 0.045 0.000 0.853 304 N CB -0.375 38.144 38.487 0.054 0.000 1.008 304 N HN 0.267 nan 8.380 nan 0.000 0.424 305 F N 0.817 120.766 119.950 -0.001 0.000 2.026 305 F HA -0.145 4.379 4.527 -0.004 0.000 0.296 305 F C 2.132 177.933 175.800 0.001 0.000 1.133 305 F CA 1.336 59.337 58.000 0.001 0.000 1.188 305 F CB -1.024 37.978 39.000 0.004 0.000 0.968 305 F HN 0.142 nan 8.300 nan 0.000 0.476 306 I N 0.309 120.696 120.570 -0.305 0.000 2.208 306 I HA -0.293 3.875 4.170 -0.004 0.000 0.245 306 I C 2.417 178.369 176.117 -0.275 0.000 1.097 306 I CA 1.395 62.467 61.300 -0.379 0.000 1.363 306 I CB -1.079 36.876 38.000 -0.076 0.000 1.051 306 I HN 0.409 nan 8.210 nan 0.000 0.413 307 C N 0.187 119.394 119.300 -0.154 0.000 2.413 307 C HA -0.206 4.251 4.460 -0.004 0.000 0.276 307 C C 2.716 177.627 174.990 -0.132 0.000 1.236 307 C CA 1.223 60.175 59.018 -0.110 0.000 1.735 307 C CB -1.260 26.444 27.740 -0.060 0.000 2.031 307 C HN 0.560 nan 8.230 nan 0.000 0.474 308 Q N 0.284 119.993 119.800 -0.150 0.000 2.170 308 Q HA -0.150 4.188 4.340 -0.004 0.000 0.203 308 Q C 2.464 178.358 176.000 -0.176 0.000 0.976 308 Q CA 1.635 57.360 55.803 -0.131 0.000 0.858 308 Q CB -0.307 28.373 28.738 -0.097 0.000 0.907 308 Q HN 0.773 nan 8.270 nan 0.000 0.433 309 A N 0.660 123.296 122.820 -0.306 0.000 1.902 309 A HA -0.144 4.174 4.320 -0.004 0.000 0.217 309 A C 1.827 179.310 177.584 -0.169 0.000 1.181 309 A CA 1.074 52.935 52.037 -0.294 0.000 0.623 309 A CB -0.238 18.471 19.000 -0.486 0.000 0.818 309 A HN 0.234 nan 8.150 nan 0.000 0.443 310 L N -0.610 120.524 121.223 -0.148 0.000 2.558 310 L HA 0.088 4.426 4.340 -0.004 0.000 0.225 310 L C 0.805 177.632 176.870 -0.072 0.000 1.128 310 L CA 1.013 55.798 54.840 -0.092 0.000 0.868 310 L CB -2.072 39.941 42.059 -0.076 0.000 1.006 310 L HN 0.736 nan 8.230 nan 0.000 0.454 311 N N 1.213 119.865 118.700 -0.079 0.000 2.726 311 N HA -0.224 4.514 4.740 -0.004 0.000 0.253 311 N C -0.092 175.389 175.510 -0.048 0.000 1.059 311 N CA 0.328 53.343 53.050 -0.058 0.000 0.701 311 N CB -0.169 38.290 38.487 -0.047 0.000 0.899 311 N HN 0.532 nan 8.380 nan 0.000 0.548 312 R N -0.676 119.793 120.500 -0.051 0.000 2.799 312 R HA 0.534 4.872 4.340 -0.004 0.000 0.270 312 R C -1.298 174.979 176.300 -0.038 0.000 1.010 312 R CA -1.129 54.946 56.100 -0.041 0.000 0.916 312 R CB 0.571 30.847 30.300 -0.040 0.000 1.228 312 R HN -0.145 nan 8.270 nan 0.000 0.469 313 K N 0.957 121.338 120.400 -0.032 0.000 2.205 313 K HA 0.202 4.520 4.320 -0.004 0.000 0.279 313 K C -0.164 176.419 176.600 -0.028 0.000 1.027 313 K CA -0.417 55.853 56.287 -0.029 0.000 0.932 313 K CB 1.645 34.130 32.500 -0.026 0.000 1.032 313 K HN 0.767 nan 8.250 nan 0.000 0.466 314 T N 0.422 114.960 114.554 -0.026 0.000 2.903 314 T HA 0.017 4.365 4.350 -0.004 0.000 0.314 314 T C 0.829 175.514 174.700 -0.025 0.000 1.078 314 T CA 0.125 62.211 62.100 -0.024 0.000 1.114 314 T CB 0.324 69.180 68.868 -0.021 0.000 0.987 314 T HN 0.468 nan 8.240 nan 0.000 0.548 315 S N 2.212 117.898 115.700 -0.023 0.000 2.540 315 S HA 0.191 4.659 4.470 -0.004 0.000 0.218 315 S C 0.663 175.247 174.600 -0.027 0.000 0.977 315 S CA -0.340 57.846 58.200 -0.024 0.000 0.918 315 S CB 0.236 63.424 63.200 -0.020 0.000 0.806 315 S HN 0.753 nan 8.310 nan 0.000 0.496 316 S N 2.305 117.988 115.700 -0.028 0.000 2.455 316 S HA 0.174 4.641 4.470 -0.004 0.000 0.278 316 S C 1.318 175.889 174.600 -0.047 0.000 1.216 316 S CA -0.525 57.655 58.200 -0.034 0.000 1.055 316 S CB 0.252 63.435 63.200 -0.029 0.000 0.939 316 S HN 0.138 nan 8.310 nan 0.000 0.494 317 K N 3.923 124.290 120.400 -0.056 0.000 2.032 317 K HA -0.076 4.242 4.320 -0.004 0.000 0.209 317 K C 2.058 178.595 176.600 -0.105 0.000 1.048 317 K CA 1.172 57.415 56.287 -0.073 0.000 0.927 317 K CB -0.824 31.630 32.500 -0.077 0.000 0.712 317 K HN 0.586 nan 8.250 nan 0.000 0.441 318 V N 1.795 121.629 119.914 -0.134 0.000 2.324 318 V HA -0.290 3.828 4.120 -0.004 0.000 0.250 318 V C 2.531 178.559 176.094 -0.110 0.000 1.060 318 V CA 2.067 64.257 62.300 -0.182 0.000 1.042 318 V CB -0.853 30.863 31.823 -0.179 0.000 0.650 318 V HN 0.334 nan 8.190 nan 0.000 0.450 319 A N -1.001 121.778 122.820 -0.068 0.000 1.908 319 A HA -0.316 4.002 4.320 -0.004 0.000 0.218 319 A C 2.165 179.723 177.584 -0.044 0.000 1.181 319 A CA 2.104 54.115 52.037 -0.043 0.000 0.627 319 A CB -0.508 18.476 19.000 -0.028 0.000 0.818 319 A HN 0.642 nan 8.150 nan 0.000 0.445 320 Q N -0.992 118.777 119.800 -0.051 0.000 2.167 320 Q HA -0.027 4.310 4.340 -0.004 0.000 0.202 320 Q C 2.188 178.158 176.000 -0.050 0.000 0.970 320 Q CA 1.191 56.967 55.803 -0.045 0.000 0.855 320 Q CB -0.292 28.419 28.738 -0.045 0.000 0.911 320 Q HN 0.693 nan 8.270 nan 0.000 0.438 321 A N -0.106 122.671 122.820 -0.072 0.000 2.169 321 A HA -0.035 4.283 4.320 -0.004 0.000 0.212 321 A C 1.883 179.432 177.584 -0.058 0.000 1.153 321 A CA 0.951 52.944 52.037 -0.074 0.000 0.756 321 A CB -0.077 18.853 19.000 -0.116 0.000 0.813 321 A HN 0.221 nan 8.150 nan 0.000 0.471 322 T N -1.834 112.690 114.554 -0.051 0.000 2.976 322 T HA 0.217 4.564 4.350 -0.004 0.000 0.257 322 T C 0.518 175.207 174.700 -0.018 0.000 1.051 322 T CA 1.106 63.188 62.100 -0.030 0.000 1.141 322 T CB -0.370 68.483 68.868 -0.024 0.000 0.881 322 T HN 0.695 nan 8.240 nan 0.000 0.461 323 C N 0.000 119.289 119.300 -0.019 0.000 2.653 323 C HA 0.000 4.458 4.460 -0.004 0.000 0.325 323 C CA 0.000 59.011 59.018 -0.013 0.000 1.963 323 C CB 0.000 27.737 27.740 -0.006 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568