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 2cw6_1_B DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPRDGLQNE 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 -0.008 0.000 1.109 28 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 28 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 29 L N 3.433 124.652 121.223 -0.007 0.000 2.499 29 L HA 0.304 4.643 4.340 -0.003 0.000 0.273 29 L C -1.464 175.404 176.870 -0.004 0.000 1.195 29 L CA -1.350 53.487 54.840 -0.006 0.000 0.882 29 L CB -0.051 42.005 42.059 -0.006 0.000 1.133 29 L HN 0.550 nan 8.230 nan 0.000 0.483 30 P HA 0.088 nan 4.420 nan 0.000 0.272 30 P C -0.303 177.001 177.300 0.008 0.000 1.223 30 P CA -0.421 62.679 63.100 0.002 0.000 0.784 30 P CB 1.017 32.718 31.700 0.002 0.000 0.923 31 K N 0.608 121.014 120.400 0.010 0.000 2.155 31 K HA -0.051 4.267 4.320 -0.003 0.000 0.203 31 K C 1.169 177.795 176.600 0.044 0.000 1.052 31 K CA 1.266 57.563 56.287 0.017 0.000 0.948 31 K CB -0.101 32.402 32.500 0.004 0.000 0.728 31 K HN 0.532 nan 8.250 nan 0.000 0.448 32 R N -0.604 119.925 120.500 0.048 0.000 2.771 32 R HA 0.591 4.930 4.340 -0.003 0.000 0.274 32 R C -1.327 175.009 176.300 0.060 0.000 0.987 32 R CA -0.877 55.278 56.100 0.092 0.000 0.908 32 R CB 1.481 31.859 30.300 0.131 0.000 1.213 32 R HN -0.238 nan 8.270 nan 0.000 0.468 33 V N 1.542 121.490 119.914 0.055 0.000 2.588 33 V HA 0.355 4.473 4.120 -0.003 0.000 0.304 33 V C -0.390 175.716 176.094 0.020 0.000 1.042 33 V CA -0.927 61.387 62.300 0.024 0.000 0.877 33 V CB 2.109 33.933 31.823 0.002 0.000 0.996 33 V HN 0.686 nan 8.190 nan 0.000 0.425 34 K N 5.269 125.679 120.400 0.016 0.000 2.267 34 K HA 0.498 4.817 4.320 -0.003 0.000 0.282 34 K C -0.833 175.762 176.600 -0.008 0.000 1.078 34 K CA -0.357 55.937 56.287 0.011 0.000 0.903 34 K CB 0.535 33.049 32.500 0.022 0.000 1.111 34 K HN 0.614 nan 8.250 nan 0.000 0.475 35 I N 4.764 125.322 120.570 -0.020 0.000 2.342 35 I HA 0.096 4.264 4.170 -0.003 0.000 0.291 35 I C -0.253 175.848 176.117 -0.027 0.000 1.010 35 I CA -0.879 60.404 61.300 -0.029 0.000 1.308 35 I CB 1.655 39.633 38.000 -0.038 0.000 1.400 35 I HN 0.239 nan 8.210 nan 0.000 0.488 36 V N 5.975 125.875 119.914 -0.023 0.000 2.333 36 V HA 0.155 4.273 4.120 -0.003 0.000 0.274 36 V C 0.144 176.233 176.094 -0.009 0.000 1.028 36 V CA -0.613 61.681 62.300 -0.009 0.000 0.851 36 V CB 1.224 33.050 31.823 0.004 0.000 1.000 36 V HN 0.640 nan 8.190 nan 0.000 0.456 37 E N 4.303 124.499 120.200 -0.007 0.000 2.180 37 E HA 0.234 4.582 4.350 -0.003 0.000 0.283 37 E C 0.473 177.094 176.600 0.035 0.000 1.061 37 E CA -0.168 56.231 56.400 -0.001 0.000 0.861 37 E CB 1.397 31.092 29.700 -0.009 0.000 1.056 37 E HN 0.533 nan 8.360 nan 0.000 0.407 38 V N 2.357 122.293 119.914 0.036 0.000 3.528 38 V HA 0.399 4.517 4.120 -0.003 0.000 0.294 38 V C 1.499 177.625 176.094 0.054 0.000 1.404 38 V CA 0.600 62.949 62.300 0.081 0.000 1.065 38 V CB 0.208 32.117 31.823 0.144 0.000 0.904 38 V HN 0.598 nan 8.190 nan 0.000 0.435 39 G N 2.499 111.315 108.800 0.026 0.000 2.529 39 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.219 39 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.219 39 G C 0.219 175.137 174.900 0.030 0.000 1.177 39 G CA 1.645 46.755 45.100 0.017 0.000 0.773 39 G HN 0.627 nan 8.290 nan 0.000 0.573 40 P HA -0.065 nan 4.420 nan 0.000 0.225 40 P C 1.452 178.780 177.300 0.046 0.000 1.148 40 P CA 0.947 64.079 63.100 0.053 0.000 0.779 40 P CB 0.193 31.937 31.700 0.074 0.000 0.780 41 R N -0.035 120.495 120.500 0.051 0.000 2.207 41 R HA 0.036 4.374 4.340 -0.003 0.000 0.184 41 R C 1.869 178.181 176.300 0.021 0.000 1.280 41 R CA 0.851 56.976 56.100 0.041 0.000 1.166 41 R CB -0.980 29.359 30.300 0.065 0.000 1.116 41 R HN -0.115 nan 8.270 nan 0.000 0.494 42 D N -0.097 120.323 120.400 0.033 0.000 2.084 42 D HA -0.074 4.564 4.640 -0.003 0.000 0.194 42 D C 1.663 177.970 176.300 0.011 0.000 0.990 42 D CA 1.962 55.976 54.000 0.022 0.000 0.826 42 D CB -0.562 40.295 40.800 0.096 0.000 0.971 42 D HN 0.394 nan 8.370 nan 0.000 0.453 43 G N 0.377 109.183 108.800 0.009 0.000 2.480 43 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.216 43 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.216 43 G C 1.604 176.496 174.900 -0.013 0.000 1.200 43 G CA 0.834 45.926 45.100 -0.013 0.000 0.782 43 G HN 0.315 nan 8.290 nan 0.000 0.554 44 L N 0.467 121.688 121.223 -0.003 0.000 2.093 44 L HA 0.016 4.354 4.340 -0.003 0.000 0.208 44 L C 2.865 179.731 176.870 -0.005 0.000 1.085 44 L CA 1.809 56.646 54.840 -0.006 0.000 0.755 44 L CB -0.784 41.276 42.059 0.003 0.000 0.904 44 L HN 0.408 nan 8.230 nan 0.000 0.435 45 Q N -0.276 119.523 119.800 -0.002 0.000 2.170 45 Q HA -0.186 4.152 4.340 -0.003 0.000 0.203 45 Q C 0.704 176.701 176.000 -0.006 0.000 0.976 45 Q CA 1.668 57.469 55.803 -0.003 0.000 0.858 45 Q CB -0.005 28.726 28.738 -0.012 0.000 0.907 45 Q HN 0.584 nan 8.270 nan 0.000 0.433 46 N N 0.669 119.364 118.700 -0.007 0.000 2.451 46 N HA 0.083 4.821 4.740 -0.003 0.000 0.264 46 N C -1.227 174.274 175.510 -0.014 0.000 1.167 46 N CA -0.282 52.764 53.050 -0.006 0.000 0.898 46 N CB 0.652 39.144 38.487 0.008 0.000 1.176 46 N HN 0.098 nan 8.380 nan 0.000 0.507 47 E N 0.334 120.523 120.200 -0.017 0.000 2.244 47 E HA 0.283 4.631 4.350 -0.003 0.000 0.266 47 E C 0.409 176.996 176.600 -0.022 0.000 0.914 47 E CA -0.592 55.794 56.400 -0.023 0.000 0.794 47 E CB 1.165 30.849 29.700 -0.028 0.000 1.210 47 E HN -0.069 nan 8.360 nan 0.000 0.414 48 K N 1.367 121.752 120.400 -0.025 0.000 1.973 48 K HA -0.014 4.304 4.320 -0.003 0.000 0.212 48 K C 0.369 176.956 176.600 -0.022 0.000 1.047 48 K CA 0.969 57.242 56.287 -0.023 0.000 0.937 48 K CB -0.244 32.241 32.500 -0.025 0.000 0.721 48 K HN 0.438 nan 8.250 nan 0.000 0.440 49 N N 1.320 120.003 118.700 -0.027 0.000 2.424 49 N HA 0.194 4.932 4.740 -0.003 0.000 0.257 49 N C 0.169 175.663 175.510 -0.027 0.000 1.250 49 N CA -0.139 52.895 53.050 -0.028 0.000 0.946 49 N CB 0.801 39.267 38.487 -0.035 0.000 1.175 49 N HN 0.184 nan 8.380 nan 0.000 0.477 50 I N -2.664 117.891 120.570 -0.025 0.000 3.023 50 I HA 0.743 4.911 4.170 -0.003 0.000 0.312 50 I C -0.148 175.951 176.117 -0.029 0.000 1.056 50 I CA -1.135 60.151 61.300 -0.022 0.000 1.033 50 I CB 1.899 39.891 38.000 -0.013 0.000 1.233 50 I HN 0.218 nan 8.210 nan 0.000 0.462 51 V N -0.257 119.642 119.914 -0.025 0.000 3.040 51 V HA 0.658 4.776 4.120 -0.003 0.000 0.312 51 V C 0.224 176.311 176.094 -0.011 0.000 1.115 51 V CA -0.502 61.782 62.300 -0.028 0.000 0.998 51 V CB 1.108 32.906 31.823 -0.042 0.000 1.042 51 V HN 1.061 nan 8.190 nan 0.000 0.433 52 S N 0.947 116.645 115.700 -0.005 0.000 2.576 52 S HA 0.118 4.586 4.470 -0.003 0.000 0.272 52 S C 1.062 175.671 174.600 0.015 0.000 1.352 52 S CA 0.604 58.807 58.200 0.005 0.000 1.021 52 S CB 0.713 63.921 63.200 0.014 0.000 0.887 52 S HN 0.983 nan 8.310 nan 0.000 0.542 53 T N 2.802 117.361 114.554 0.008 0.000 2.788 53 T HA 0.005 4.353 4.350 -0.003 0.000 0.268 53 T C -0.811 173.907 174.700 0.029 0.000 1.044 53 T CA 1.429 63.534 62.100 0.008 0.000 1.139 53 T CB -1.213 67.650 68.868 -0.008 0.000 0.867 53 T HN 0.682 nan 8.240 nan 0.000 0.454 54 P HA 0.067 nan 4.420 nan 0.000 0.221 54 P C 1.570 178.932 177.300 0.104 0.000 1.150 54 P CA 0.588 63.722 63.100 0.055 0.000 0.800 54 P CB -0.148 31.581 31.700 0.049 0.000 0.787 55 V N 1.078 121.065 119.914 0.122 0.000 2.323 55 V HA -0.199 3.919 4.120 -0.003 0.000 0.244 55 V C 2.616 178.841 176.094 0.219 0.000 1.041 55 V CA 1.793 64.223 62.300 0.216 0.000 1.025 55 V CB -1.011 30.866 31.823 0.090 0.000 0.656 55 V HN 0.115 nan 8.190 nan 0.000 0.451 56 K N -0.026 120.443 120.400 0.115 0.000 2.009 56 K HA -0.178 4.140 4.320 -0.003 0.000 0.210 56 K C 2.080 178.740 176.600 0.100 0.000 1.049 56 K CA 1.917 58.262 56.287 0.096 0.000 0.929 56 K CB -0.451 32.079 32.500 0.050 0.000 0.714 56 K HN 0.356 nan 8.250 nan 0.000 0.440 57 I N 1.378 121.992 120.570 0.073 0.000 2.118 57 I HA -0.356 3.812 4.170 -0.003 0.000 0.241 57 I C 2.660 178.806 176.117 0.048 0.000 1.070 57 I CA 1.474 62.803 61.300 0.049 0.000 1.327 57 I CB -0.266 37.753 38.000 0.031 0.000 1.034 57 I HN 0.210 nan 8.210 nan 0.000 0.405 58 K N 0.820 121.252 120.400 0.053 0.000 2.097 58 K HA -0.225 4.093 4.320 -0.003 0.000 0.206 58 K C 2.190 178.759 176.600 -0.052 0.000 1.049 58 K CA 1.271 57.529 56.287 -0.050 0.000 0.933 58 K CB -0.112 32.290 32.500 -0.164 0.000 0.717 58 K HN 0.124 nan 8.250 nan 0.000 0.442 59 L N 1.467 122.782 121.223 0.154 0.000 2.012 59 L HA -0.144 4.194 4.340 -0.003 0.000 0.210 59 L C 1.911 178.831 176.870 0.084 0.000 1.073 59 L CA 1.669 56.632 54.840 0.205 0.000 0.748 59 L CB -0.269 41.947 42.059 0.261 0.000 0.891 59 L HN 0.229 nan 8.230 nan 0.000 0.431 60 I N -0.325 120.293 120.570 0.079 0.000 2.286 60 I HA -0.250 3.918 4.170 -0.003 0.000 0.248 60 I C 1.863 177.999 176.117 0.032 0.000 1.115 60 I CA 1.152 62.498 61.300 0.076 0.000 1.392 60 I CB -0.536 37.524 38.000 0.100 0.000 1.065 60 I HN 0.308 nan 8.210 nan 0.000 0.418 61 D N 0.531 120.938 120.400 0.013 0.000 2.149 61 D HA -0.123 4.515 4.640 -0.003 0.000 0.201 61 D C 2.296 178.535 176.300 -0.101 0.000 0.972 61 D CA 1.279 55.280 54.000 0.002 0.000 0.835 61 D CB -0.120 40.724 40.800 0.072 0.000 0.966 61 D HN 0.315 nan 8.370 nan 0.000 0.476 62 M N -0.094 119.454 119.600 -0.087 0.000 2.175 62 M HA -0.045 4.433 4.480 -0.003 0.000 0.264 62 M C 2.142 178.383 176.300 -0.099 0.000 1.063 62 M CA 0.813 56.055 55.300 -0.097 0.000 1.119 62 M CB -0.054 32.484 32.600 -0.103 0.000 1.377 62 M HN -0.015 nan 8.290 nan 0.000 0.415 63 L N -0.911 120.267 121.223 -0.075 0.000 2.141 63 L HA -0.156 4.182 4.340 -0.003 0.000 0.209 63 L C 2.514 179.282 176.870 -0.170 0.000 1.094 63 L CA 0.833 55.627 54.840 -0.076 0.000 0.763 63 L CB -0.505 41.541 42.059 -0.022 0.000 0.908 63 L HN 0.229 nan 8.230 nan 0.000 0.437 64 S N -0.543 114.977 115.700 -0.299 0.000 2.383 64 S HA -0.185 4.283 4.470 -0.003 0.000 0.227 64 S C 1.845 176.046 174.600 -0.665 0.000 1.026 64 S CA 1.061 58.887 58.200 -0.624 0.000 0.981 64 S CB -0.086 62.370 63.200 -1.240 0.000 0.818 64 S HN 0.325 nan 8.310 nan 0.000 0.472 65 E N 1.651 121.562 120.200 -0.481 0.000 2.085 65 E HA -0.030 4.319 4.350 -0.003 0.000 0.194 65 E C 1.958 178.498 176.600 -0.099 0.000 0.994 65 E CA 1.114 57.405 56.400 -0.182 0.000 0.801 65 E CB -0.340 29.325 29.700 -0.059 0.000 0.743 65 E HN 0.468 nan 8.360 nan 0.000 0.453 66 A N -0.915 121.841 122.820 -0.107 0.000 2.216 66 A HA 0.183 4.501 4.320 -0.003 0.000 0.214 66 A C 1.756 179.301 177.584 -0.064 0.000 1.160 66 A CA 1.245 53.244 52.037 -0.064 0.000 0.725 66 A CB -0.557 18.411 19.000 -0.053 0.000 0.784 66 A HN 0.406 nan 8.150 nan 0.000 0.472 67 G N -2.041 106.705 108.800 -0.091 0.000 2.159 67 G HA2 -0.156 3.803 3.960 -0.003 0.000 0.227 67 G HA3 -0.156 3.803 3.960 -0.003 0.000 0.227 67 G C -0.047 174.807 174.900 -0.076 0.000 0.986 67 G CA -0.008 45.052 45.100 -0.066 0.000 0.651 67 G HN 0.269 nan 8.290 nan 0.000 0.523 68 L N 1.698 122.862 121.223 -0.097 0.000 2.485 68 L HA 0.320 4.658 4.340 -0.003 0.000 0.275 68 L C 2.030 178.837 176.870 -0.104 0.000 1.207 68 L CA 1.441 56.227 54.840 -0.090 0.000 0.855 68 L CB 1.013 43.019 42.059 -0.088 0.000 1.114 68 L HN 0.542 nan 8.230 nan 0.000 0.485 69 S N 1.935 117.587 115.700 -0.080 0.000 2.503 69 S HA 0.075 4.543 4.470 -0.003 0.000 0.217 69 S C 0.364 174.887 174.600 -0.127 0.000 0.999 69 S CA -0.048 58.103 58.200 -0.081 0.000 0.914 69 S CB 0.398 63.581 63.200 -0.028 0.000 0.782 69 S HN 0.425 nan 8.310 nan 0.000 0.520 70 V N 1.151 120.993 119.914 -0.121 0.000 2.655 70 V HA 0.609 4.727 4.120 -0.003 0.000 0.301 70 V C -1.972 174.060 176.094 -0.102 0.000 1.082 70 V CA -1.065 61.159 62.300 -0.128 0.000 0.899 70 V CB 1.719 33.520 31.823 -0.037 0.000 1.014 70 V HN 0.418 nan 8.190 nan 0.000 0.429 71 I N 5.293 125.781 120.570 -0.136 0.000 2.439 71 I HA 0.439 4.607 4.170 -0.003 0.000 0.283 71 I C 0.068 176.240 176.117 0.091 0.000 1.023 71 I CA -0.467 60.824 61.300 -0.015 0.000 1.100 71 I CB 1.930 39.939 38.000 0.015 0.000 1.238 71 I HN 0.666 nan 8.210 nan 0.000 0.445 72 E N 4.181 124.448 120.200 0.111 0.000 2.292 72 E HA 0.049 4.397 4.350 -0.003 0.000 0.265 72 E C 0.485 177.182 176.600 0.162 0.000 1.093 72 E CA 0.102 56.596 56.400 0.157 0.000 0.922 72 E CB 0.803 30.605 29.700 0.169 0.000 1.001 72 E HN 0.601 nan 8.360 nan 0.000 0.444 73 T N 2.298 116.972 114.554 0.199 0.000 2.809 73 T HA -0.023 4.325 4.350 -0.003 0.000 0.260 73 T C 0.783 175.550 174.700 0.111 0.000 1.039 73 T CA 0.966 63.173 62.100 0.179 0.000 1.141 73 T CB 0.202 69.201 68.868 0.218 0.000 0.869 73 T HN 0.509 nan 8.240 nan 0.000 0.437 74 T N -0.442 114.174 114.554 0.103 0.000 2.658 74 T HA 0.476 4.824 4.350 -0.003 0.000 0.306 74 T C -2.064 172.652 174.700 0.027 0.000 1.544 74 T CA -0.571 61.545 62.100 0.027 0.000 0.991 74 T CB 1.414 70.247 68.868 -0.058 0.000 1.774 74 T HN 0.073 nan 8.240 nan 0.000 0.479 75 S N 0.311 115.983 115.700 -0.048 0.000 2.557 75 S HA 0.673 5.141 4.470 -0.003 0.000 0.291 75 S C -1.393 173.079 174.600 -0.213 0.000 1.116 75 S CA -0.560 57.641 58.200 0.000 0.000 0.992 75 S CB 0.485 63.715 63.200 0.050 0.000 1.028 75 S HN 0.486 nan 8.310 nan 0.000 0.484 76 F N 4.362 124.239 119.950 -0.121 0.000 2.573 76 F HA 0.434 4.959 4.527 -0.004 0.000 0.349 76 F C 0.346 176.018 175.800 -0.214 0.000 1.213 76 F CA -0.176 57.520 58.000 -0.507 0.000 1.300 76 F CB 0.759 39.563 39.000 -0.326 0.000 1.661 76 F HN 0.383 nan 8.300 nan 0.000 0.616 77 V N 0.815 120.726 119.914 -0.005 0.000 3.001 77 V HA 0.527 4.645 4.120 -0.003 0.000 0.314 77 V C -0.008 176.199 176.094 0.189 0.000 1.099 77 V CA -0.763 61.648 62.300 0.186 0.000 0.989 77 V CB 2.216 34.234 31.823 0.324 0.000 1.040 77 V HN 0.339 nan 8.190 nan 0.000 0.434 78 S N 4.618 120.398 115.700 0.133 0.000 2.558 78 S HA 0.204 4.672 4.470 -0.003 0.000 0.288 78 S C -1.669 173.008 174.600 0.128 0.000 1.318 78 S CA 0.050 58.294 58.200 0.074 0.000 1.056 78 S CB 0.976 64.099 63.200 -0.127 0.000 0.853 78 S HN 0.730 nan 8.310 nan 0.000 0.505 79 P HA -0.020 nan 4.420 nan 0.000 0.226 79 P C 1.195 178.549 177.300 0.092 0.000 1.153 79 P CA 0.622 63.778 63.100 0.095 0.000 0.777 79 P CB 0.183 31.915 31.700 0.054 0.000 0.794 80 K N -1.047 119.388 120.400 0.059 0.000 1.978 80 K HA -0.152 4.166 4.320 -0.003 0.000 0.214 80 K C 1.888 178.603 176.600 0.191 0.000 1.049 80 K CA 1.407 57.730 56.287 0.059 0.000 0.939 80 K CB -1.235 31.235 32.500 -0.051 0.000 0.721 80 K HN 0.210 nan 8.250 nan 0.000 0.441 81 W N 0.866 122.197 121.300 0.052 0.000 2.309 81 W HA -0.089 4.568 4.660 -0.004 0.000 0.326 81 W C 1.145 177.688 176.519 0.040 0.000 1.222 81 W CA 0.473 57.848 57.345 0.049 0.000 1.237 81 W CB -0.925 28.578 29.460 0.072 0.000 1.180 81 W HN -0.169 nan 8.180 nan 0.000 0.456 82 V N 3.851 123.956 119.914 0.319 0.000 2.284 82 V HA 0.235 4.353 4.120 -0.003 0.000 0.274 82 V C -1.298 174.876 176.094 0.133 0.000 1.023 82 V CA -1.907 60.497 62.300 0.172 0.000 0.808 82 V CB 1.635 33.540 31.823 0.137 0.000 1.035 82 V HN -0.153 nan 8.190 nan 0.000 0.445 83 P HA -0.133 nan 4.420 nan 0.000 0.223 83 P C 0.940 178.266 177.300 0.043 0.000 1.151 83 P CA 0.939 64.078 63.100 0.064 0.000 0.787 83 P CB 0.509 32.237 31.700 0.047 0.000 0.788 84 Q N -0.947 118.877 119.800 0.040 0.000 2.291 84 Q HA -0.050 4.288 4.340 -0.003 0.000 0.206 84 Q C 1.855 177.869 176.000 0.023 0.000 0.976 84 Q CA 1.330 57.146 55.803 0.022 0.000 0.875 84 Q CB -0.634 28.115 28.738 0.017 0.000 0.927 84 Q HN 0.204 nan 8.270 nan 0.000 0.450 85 M N -0.860 118.769 119.600 0.048 0.000 2.419 85 M HA 0.248 4.726 4.480 -0.003 0.000 0.252 85 M C 1.305 177.651 176.300 0.078 0.000 1.143 85 M CA 0.031 55.366 55.300 0.059 0.000 0.985 85 M CB 0.500 33.148 32.600 0.081 0.000 1.489 85 M HN 0.221 nan 8.290 nan 0.000 0.484 86 G N 0.587 109.399 108.800 0.020 0.000 2.469 86 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.220 86 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.220 86 G C 0.927 175.620 174.900 -0.345 0.000 1.136 86 G CA 1.256 46.306 45.100 -0.084 0.000 0.759 86 G HN 0.625 nan 8.290 nan 0.000 0.562 87 D N 0.839 121.105 120.400 -0.223 0.000 2.332 87 D HA -0.020 4.618 4.640 -0.003 0.000 0.244 87 D C 1.611 177.745 176.300 -0.276 0.000 1.136 87 D CA 0.587 54.447 54.000 -0.234 0.000 0.884 87 D CB -0.985 39.750 40.800 -0.108 0.000 0.906 87 D HN 0.637 nan 8.370 nan 0.000 0.520 88 H N -0.722 118.223 119.070 -0.208 0.000 2.357 88 H HA -0.175 4.379 4.556 -0.003 0.000 0.296 88 H C 1.456 176.552 175.328 -0.387 0.000 1.108 88 H CA 2.070 57.851 56.048 -0.446 0.000 1.273 88 H CB -1.292 27.946 29.762 -0.873 0.000 1.367 88 H HN 0.050 nan 8.280 nan 0.000 0.498 89 T N 1.421 115.917 114.554 -0.097 0.000 2.668 89 T HA -0.173 4.175 4.350 -0.003 0.000 0.262 89 T C 1.830 176.583 174.700 0.088 0.000 1.045 89 T CA 1.575 63.800 62.100 0.207 0.000 1.152 89 T CB -0.183 68.814 68.868 0.215 0.000 0.864 89 T HN 0.724 nan 8.240 nan 0.000 0.419 90 E N 1.625 121.821 120.200 -0.005 0.000 2.153 90 E HA -0.081 4.267 4.350 -0.003 0.000 0.194 90 E C 2.295 178.896 176.600 0.002 0.000 0.988 90 E CA 0.832 57.232 56.400 -0.000 0.000 0.811 90 E CB -0.963 28.723 29.700 -0.023 0.000 0.746 90 E HN 0.355 nan 8.360 nan 0.000 0.466 91 V N 1.685 121.591 119.914 -0.014 0.000 2.261 91 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 91 V C 2.580 178.683 176.094 0.014 0.000 1.047 91 V CA 1.755 64.052 62.300 -0.004 0.000 1.015 91 V CB -0.662 31.152 31.823 -0.015 0.000 0.642 91 V HN 0.173 nan 8.190 nan 0.000 0.446 92 L N 0.058 121.312 121.223 0.051 0.000 2.079 92 L HA -0.179 4.159 4.340 -0.003 0.000 0.210 92 L C 2.346 179.241 176.870 0.042 0.000 1.081 92 L CA 1.983 56.874 54.840 0.085 0.000 0.752 92 L CB -0.641 41.562 42.059 0.241 0.000 0.896 92 L HN 0.243 nan 8.230 nan 0.000 0.433 93 K N -1.247 119.186 120.400 0.054 0.000 2.167 93 K HA 0.044 4.362 4.320 -0.003 0.000 0.203 93 K C 1.874 178.474 176.600 -0.001 0.000 1.052 93 K CA 0.898 57.202 56.287 0.028 0.000 0.956 93 K CB -0.361 32.163 32.500 0.041 0.000 0.735 93 K HN 0.497 nan 8.250 nan 0.000 0.451 94 G N 2.013 110.811 108.800 -0.003 0.000 2.683 94 G HA2 0.019 3.977 3.960 -0.003 0.000 0.213 94 G HA3 0.019 3.977 3.960 -0.003 0.000 0.213 94 G C 0.821 175.708 174.900 -0.022 0.000 1.142 94 G CA -0.180 44.914 45.100 -0.010 0.000 0.793 94 G HN 0.279 nan 8.290 nan 0.000 0.534 95 I N -1.167 119.374 120.570 -0.048 0.000 2.638 95 I HA 0.363 4.531 4.170 -0.003 0.000 0.286 95 I C -0.194 175.871 176.117 -0.085 0.000 1.088 95 I CA -0.854 60.403 61.300 -0.071 0.000 1.397 95 I CB 0.707 38.620 38.000 -0.146 0.000 1.414 95 I HN -0.036 nan 8.210 nan 0.000 0.566 96 Q N 4.324 124.129 119.800 0.009 0.000 2.392 96 Q HA 0.233 4.571 4.340 -0.003 0.000 0.262 96 Q C -0.822 175.211 176.000 0.055 0.000 1.003 96 Q CA -0.402 55.434 55.803 0.054 0.000 0.888 96 Q CB 0.732 29.579 28.738 0.181 0.000 1.260 96 Q HN 0.443 nan 8.270 nan 0.000 0.435 97 K N 2.890 123.309 120.400 0.032 0.000 2.354 97 K HA 0.285 4.603 4.320 -0.003 0.000 0.257 97 K C -0.887 175.892 176.600 0.299 0.000 1.062 97 K CA -0.282 56.079 56.287 0.124 0.000 0.971 97 K CB 0.192 32.724 32.500 0.053 0.000 1.305 97 K HN 0.361 nan 8.250 nan 0.000 0.449 98 F N 2.886 122.987 119.950 0.251 0.000 2.471 98 F HA 0.200 4.725 4.527 -0.003 0.000 0.353 98 F C -1.445 174.440 175.800 0.142 0.000 1.113 98 F CA -2.226 55.875 58.000 0.167 0.000 1.262 98 F CB -0.139 38.956 39.000 0.157 0.000 1.146 98 F HN 0.264 nan 8.300 nan 0.000 0.578 99 P HA 0.172 nan 4.420 nan 0.000 0.263 99 P C 0.700 178.083 177.300 0.139 0.000 1.195 99 P CA 1.242 64.424 63.100 0.136 0.000 0.762 99 P CB 0.470 32.217 31.700 0.077 0.000 0.799 100 G N 3.081 111.942 108.800 0.102 0.000 2.336 100 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.233 100 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.233 100 G C 0.301 175.219 174.900 0.031 0.000 1.053 100 G CA -0.262 44.877 45.100 0.064 0.000 0.625 100 G HN 0.503 nan 8.290 nan 0.000 0.511 101 I N 1.712 122.303 120.570 0.035 0.000 2.575 101 I HA 0.280 4.448 4.170 -0.003 0.000 0.285 101 I C 0.333 176.289 176.117 -0.268 0.000 1.085 101 I CA -0.393 60.821 61.300 -0.143 0.000 1.403 101 I CB 0.809 38.687 38.000 -0.203 0.000 1.409 101 I HN 0.157 nan 8.210 nan 0.000 0.557 102 N N 4.078 122.561 118.700 -0.362 0.000 2.456 102 N HA 0.421 5.159 4.740 -0.003 0.000 0.296 102 N C -1.379 173.839 175.510 -0.487 0.000 1.102 102 N CA -0.369 52.529 53.050 -0.252 0.000 0.924 102 N CB 1.061 39.502 38.487 -0.077 0.000 1.186 102 N HN 0.342 nan 8.380 nan 0.000 0.492 103 Y N 0.584 120.938 120.300 0.090 0.000 2.511 103 Y HA 0.316 4.864 4.550 -0.003 0.000 0.356 103 Y C -2.201 173.774 175.900 0.125 0.000 1.002 103 Y CA -1.864 56.296 58.100 0.101 0.000 1.127 103 Y CB 0.493 39.013 38.460 0.101 0.000 1.137 103 Y HN 0.394 nan 8.280 nan 0.000 0.652 104 P HA 0.190 nan 4.420 nan 0.000 0.272 104 P C -0.376 177.077 177.300 0.254 0.000 1.223 104 P CA 0.116 63.350 63.100 0.223 0.000 0.784 104 P CB 2.262 34.083 31.700 0.202 0.000 0.923 105 V N -0.412 119.669 119.914 0.278 0.000 2.962 105 V HA 0.506 4.624 4.120 -0.003 0.000 0.313 105 V C -0.553 175.742 176.094 0.337 0.000 1.099 105 V CA -1.308 61.182 62.300 0.317 0.000 0.971 105 V CB 1.624 33.720 31.823 0.456 0.000 1.028 105 V HN 0.163 nan 8.190 nan 0.000 0.430 106 L N 3.004 124.421 121.223 0.325 0.000 2.371 106 L HA 0.722 5.060 4.340 -0.003 0.000 0.272 106 L C 0.780 177.906 176.870 0.427 0.000 1.124 106 L CA 0.717 55.777 54.840 0.366 0.000 0.816 106 L CB 1.481 43.702 42.059 0.269 0.000 1.129 106 L HN 1.105 nan 8.230 nan 0.000 0.448 107 T N -0.036 114.788 114.554 0.451 0.000 3.089 107 T HA 0.385 4.733 4.350 -0.003 0.000 0.340 107 T C -2.075 172.861 174.700 0.394 0.000 1.008 107 T CA -1.199 61.143 62.100 0.403 0.000 1.096 107 T CB 1.558 70.656 68.868 0.383 0.000 1.024 107 T HN 0.383 nan 8.240 nan 0.000 0.477 108 P HA -0.064 nan 4.420 nan 0.000 0.212 108 P C 0.206 177.641 177.300 0.224 0.000 1.180 108 P CA 1.024 64.306 63.100 0.303 0.000 0.902 108 P CB 0.014 31.993 31.700 0.465 0.000 0.778 109 N N -1.269 117.560 118.700 0.214 0.000 2.485 109 N HA 0.163 4.901 4.740 -0.003 0.000 0.280 109 N C 0.791 176.394 175.510 0.155 0.000 1.205 109 N CA -0.767 52.371 53.050 0.147 0.000 0.959 109 N CB -0.104 38.445 38.487 0.104 0.000 1.206 109 N HN -0.214 nan 8.380 nan 0.000 0.545 110 L N -0.312 120.978 121.223 0.112 0.000 2.127 110 L HA -0.050 4.288 4.340 -0.003 0.000 0.211 110 L C 1.975 178.943 176.870 0.163 0.000 1.089 110 L CA 1.819 56.736 54.840 0.129 0.000 0.757 110 L CB -0.684 41.416 42.059 0.067 0.000 0.899 110 L HN 0.836 nan 8.230 nan 0.000 0.434 111 K N -1.210 119.256 120.400 0.111 0.000 2.155 111 K HA -0.049 4.269 4.320 -0.003 0.000 0.203 111 K C 1.979 178.631 176.600 0.086 0.000 1.052 111 K CA 1.064 57.402 56.287 0.085 0.000 0.948 111 K CB -0.407 32.126 32.500 0.056 0.000 0.728 111 K HN 0.431 nan 8.250 nan 0.000 0.448 112 G N 0.352 109.226 108.800 0.123 0.000 2.402 112 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.216 112 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.216 112 G C 1.310 176.232 174.900 0.037 0.000 1.162 112 G CA 0.518 45.693 45.100 0.126 0.000 0.777 112 G HN 0.403 nan 8.290 nan 0.000 0.539 113 F N 1.407 121.348 119.950 -0.015 0.000 2.216 113 F HA 0.005 4.530 4.527 -0.003 0.000 0.300 113 F C 2.498 178.225 175.800 -0.122 0.000 1.085 113 F CA 1.722 59.686 58.000 -0.061 0.000 1.326 113 F CB 0.111 39.109 39.000 -0.003 0.000 1.027 113 F HN 0.177 nan 8.300 nan 0.000 0.497 114 E N 0.554 120.708 120.200 -0.077 0.000 2.023 114 E HA -0.183 4.165 4.350 -0.003 0.000 0.196 114 E C 2.352 178.786 176.600 -0.278 0.000 1.003 114 E CA 1.658 57.976 56.400 -0.137 0.000 0.809 114 E CB -0.664 29.033 29.700 -0.005 0.000 0.755 114 E HN 0.426 nan 8.360 nan 0.000 0.449 115 A N 0.676 123.346 122.820 -0.251 0.000 1.908 115 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 115 A C 2.380 179.553 177.584 -0.685 0.000 1.181 115 A CA 2.155 54.019 52.037 -0.288 0.000 0.627 115 A CB -1.023 17.939 19.000 -0.062 0.000 0.818 115 A HN 0.331 nan 8.150 nan 0.000 0.445 116 A N -0.413 121.699 122.820 -1.180 0.000 1.883 116 A HA -0.071 4.247 4.320 -0.003 0.000 0.217 116 A C 2.246 179.421 177.584 -0.681 0.000 1.186 116 A CA 2.063 53.265 52.037 -1.392 0.000 0.624 116 A CB -1.115 17.267 19.000 -1.030 0.000 0.822 116 A HN 0.488 nan 8.150 nan 0.000 0.444 117 V N -0.102 119.415 119.914 -0.661 0.000 2.287 117 V HA -0.271 3.847 4.120 -0.003 0.000 0.248 117 V C 3.046 178.984 176.094 -0.260 0.000 1.053 117 V CA 2.057 64.085 62.300 -0.454 0.000 1.027 117 V CB -1.474 30.049 31.823 -0.500 0.000 0.646 117 V HN 0.632 nan 8.190 nan 0.000 0.447 118 A N 0.243 122.919 122.820 -0.240 0.000 1.908 118 A HA -0.101 4.217 4.320 -0.003 0.000 0.218 118 A C 2.289 179.824 177.584 -0.082 0.000 1.181 118 A CA 1.979 53.940 52.037 -0.127 0.000 0.627 118 A CB -0.797 18.146 19.000 -0.096 0.000 0.818 118 A HN 0.644 nan 8.150 nan 0.000 0.445 119 A N -1.922 120.841 122.820 -0.095 0.000 2.248 119 A HA 0.369 4.687 4.320 -0.003 0.000 0.210 119 A C 1.815 179.407 177.584 0.015 0.000 1.174 119 A CA 1.363 53.411 52.037 0.018 0.000 0.750 119 A CB -1.036 18.065 19.000 0.167 0.000 0.780 119 A HN 1.962 nan 8.150 nan 0.000 0.478 120 G N -2.371 106.404 108.800 -0.041 0.000 2.176 120 G HA2 0.120 4.078 3.960 -0.003 0.000 0.232 120 G HA3 0.120 4.078 3.960 -0.003 0.000 0.232 120 G C 0.454 175.351 174.900 -0.004 0.000 0.986 120 G CA 0.176 45.266 45.100 -0.017 0.000 0.643 120 G HN 1.643 nan 8.290 nan 0.000 0.522 121 A N -0.031 122.771 122.820 -0.031 0.000 2.565 121 A HA 0.538 4.856 4.320 -0.003 0.000 0.237 121 A C 1.140 178.729 177.584 0.008 0.000 1.053 121 A CA 1.406 53.450 52.037 0.011 0.000 0.755 121 A CB 0.170 19.144 19.000 -0.043 0.000 0.980 121 A HN 0.567 nan 8.150 nan 0.000 0.506 122 K N 0.459 120.899 120.400 0.066 0.000 2.402 122 K HA 0.220 4.538 4.320 -0.003 0.000 0.204 122 K C -0.004 176.639 176.600 0.071 0.000 1.056 122 K CA 0.312 56.633 56.287 0.056 0.000 1.069 122 K CB 0.839 33.378 32.500 0.065 0.000 0.888 122 K HN 0.808 nan 8.250 nan 0.000 0.546 123 E N 1.376 121.641 120.200 0.109 0.000 2.347 123 E HA 0.218 4.566 4.350 -0.003 0.000 0.285 123 E C -1.482 175.234 176.600 0.194 0.000 0.925 123 E CA -0.799 55.686 56.400 0.143 0.000 0.779 123 E CB 1.964 31.745 29.700 0.135 0.000 1.233 123 E HN -0.006 nan 8.360 nan 0.000 0.414 124 V N 0.430 120.486 119.914 0.236 0.000 3.113 124 V HA 0.859 4.977 4.120 -0.003 0.000 0.316 124 V C -0.961 175.296 176.094 0.271 0.000 1.125 124 V CA -0.649 61.815 62.300 0.274 0.000 1.026 124 V CB 1.897 33.934 31.823 0.357 0.000 1.080 124 V HN 0.409 nan 8.190 nan 0.000 0.444 125 V N 3.193 123.287 119.914 0.300 0.000 2.577 125 V HA 0.584 4.702 4.120 -0.003 0.000 0.303 125 V C -0.279 176.031 176.094 0.359 0.000 1.042 125 V CA -0.350 62.139 62.300 0.316 0.000 0.872 125 V CB 1.440 33.495 31.823 0.387 0.000 0.998 125 V HN 0.986 nan 8.190 nan 0.000 0.423 126 I N 1.911 122.625 120.570 0.239 0.000 2.530 126 I HA 0.811 4.979 4.170 -0.003 0.000 0.297 126 I C -0.977 175.264 176.117 0.207 0.000 1.011 126 I CA -0.625 60.711 61.300 0.061 0.000 1.107 126 I CB 1.859 39.582 38.000 -0.462 0.000 1.285 126 I HN 0.548 nan 8.210 nan 0.000 0.436 127 F N 2.928 122.961 119.950 0.139 0.000 2.477 127 F HA 0.949 5.474 4.527 -0.003 0.000 0.335 127 F C 0.203 176.276 175.800 0.456 0.000 1.130 127 F CA -0.915 57.248 58.000 0.271 0.000 0.948 127 F CB 0.855 39.974 39.000 0.198 0.000 1.154 127 F HN 0.668 nan 8.300 nan 0.000 0.439 128 G N 1.000 110.114 108.800 0.523 0.000 2.990 128 G HA2 0.877 4.835 3.960 -0.003 0.000 0.208 128 G HA3 0.877 4.835 3.960 -0.003 0.000 0.208 128 G C -1.618 173.481 174.900 0.332 0.000 1.334 128 G CA -0.741 44.746 45.100 0.645 0.000 1.024 128 G HN 1.252 nan 8.290 nan 0.000 0.574 129 A N -2.774 120.196 122.820 0.249 0.000 2.594 129 A HA 0.684 5.002 4.320 -0.003 0.000 0.296 129 A C 0.280 177.889 177.584 0.041 0.000 1.056 129 A CA 0.481 52.542 52.037 0.040 0.000 0.693 129 A CB 0.919 19.956 19.000 0.061 0.000 1.278 129 A HN 1.852 nan 8.150 nan 0.000 0.408 130 A N 0.511 123.295 122.820 -0.059 0.000 2.208 130 A HA 0.454 4.772 4.320 -0.003 0.000 0.209 130 A C 1.187 178.765 177.584 -0.011 0.000 1.161 130 A CA 1.306 53.329 52.037 -0.023 0.000 0.782 130 A CB -0.197 18.766 19.000 -0.061 0.000 0.816 130 A HN 1.545 nan 8.150 nan 0.000 0.477 131 S N -0.121 115.569 115.700 -0.015 0.000 2.457 131 S HA 0.296 4.764 4.470 -0.003 0.000 0.289 131 S C 0.856 175.533 174.600 0.128 0.000 1.163 131 S CA -0.612 57.618 58.200 0.050 0.000 1.078 131 S CB 0.565 63.798 63.200 0.055 0.000 0.987 131 S HN 0.376 nan 8.310 nan 0.000 0.482 132 E N 3.850 124.102 120.200 0.086 0.000 2.007 132 E HA -0.107 4.241 4.350 -0.003 0.000 0.194 132 E C 1.910 178.569 176.600 0.097 0.000 0.999 132 E CA 1.062 57.502 56.400 0.067 0.000 0.811 132 E CB -0.245 29.470 29.700 0.026 0.000 0.762 132 E HN 0.610 nan 8.360 nan 0.000 0.450 133 L N 0.396 121.680 121.223 0.101 0.000 2.089 133 L HA -0.211 4.127 4.340 -0.003 0.000 0.213 133 L C 2.431 179.378 176.870 0.127 0.000 1.079 133 L CA 1.481 56.362 54.840 0.068 0.000 0.758 133 L CB -1.214 40.892 42.059 0.079 0.000 0.891 133 L HN 0.140 nan 8.230 nan 0.000 0.433 134 F N 1.060 121.093 119.950 0.138 0.000 2.134 134 F HA -0.219 4.305 4.527 -0.005 0.000 0.299 134 F C 2.432 178.298 175.800 0.109 0.000 1.097 134 F CA 1.835 59.946 58.000 0.185 0.000 1.264 134 F CB -0.238 38.820 39.000 0.096 0.000 1.001 134 F HN 0.029 nan 8.300 nan 0.000 0.479 135 T N 0.082 114.809 114.554 0.288 0.000 2.962 135 T HA -0.129 4.219 4.350 -0.003 0.000 0.270 135 T C 1.808 176.523 174.700 0.025 0.000 1.088 135 T CA 1.192 63.395 62.100 0.172 0.000 1.127 135 T CB -0.183 68.772 68.868 0.145 0.000 0.883 135 T HN 0.282 nan 8.240 nan 0.000 0.493 136 K N 0.462 120.856 120.400 -0.011 0.000 2.186 136 K HA 0.095 4.413 4.320 -0.003 0.000 0.202 136 K C 2.140 178.676 176.600 -0.106 0.000 1.052 136 K CA 0.667 56.921 56.287 -0.056 0.000 0.965 136 K CB 0.105 32.567 32.500 -0.063 0.000 0.746 136 K HN 0.036 nan 8.250 nan 0.000 0.457 137 K N 0.771 121.076 120.400 -0.159 0.000 2.137 137 K HA -0.002 4.316 4.320 -0.003 0.000 0.202 137 K C 1.511 177.986 176.600 -0.209 0.000 1.052 137 K CA 0.809 56.986 56.287 -0.184 0.000 0.961 137 K CB -0.232 32.162 32.500 -0.178 0.000 0.741 137 K HN 0.168 nan 8.250 nan 0.000 0.452 138 N N 0.460 118.989 118.700 -0.284 0.000 2.048 138 N HA -0.113 4.625 4.740 -0.003 0.000 0.193 138 N C 1.434 176.788 175.510 -0.259 0.000 1.061 138 N CA 1.841 54.719 53.050 -0.288 0.000 0.849 138 N CB 0.080 38.417 38.487 -0.251 0.000 1.044 138 N HN 0.164 nan 8.380 nan 0.000 0.429 139 I N -4.342 116.151 120.570 -0.128 0.000 4.070 139 I HA 0.382 4.550 4.170 -0.003 0.000 0.328 139 I C 0.139 176.270 176.117 0.024 0.000 1.298 139 I CA 0.057 61.314 61.300 -0.071 0.000 1.173 139 I CB 0.453 38.474 38.000 0.035 0.000 1.051 139 I HN 0.258 nan 8.210 nan 0.000 0.409 140 N N -0.061 118.631 118.700 -0.013 0.000 2.959 140 N HA -0.126 4.612 4.740 -0.003 0.000 0.191 140 N C -0.048 175.458 175.510 -0.007 0.000 0.968 140 N CA 0.994 54.044 53.050 -0.001 0.000 1.041 140 N CB -0.982 37.531 38.487 0.042 0.000 0.997 140 N HN 0.766 nan 8.380 nan 0.000 0.559 141 C N -1.543 117.750 119.300 -0.013 0.000 2.822 141 C HA 0.858 5.316 4.460 -0.003 0.000 0.341 141 C C 1.156 176.118 174.990 -0.046 0.000 1.301 141 C CA -0.954 58.045 59.018 -0.032 0.000 1.706 141 C CB 1.144 28.856 27.740 -0.047 0.000 2.178 141 C HN 0.368 nan 8.230 nan 0.000 0.481 142 S N -0.352 115.308 115.700 -0.067 0.000 2.560 142 S HA 0.176 4.644 4.470 -0.003 0.000 0.284 142 S C 1.128 175.640 174.600 -0.146 0.000 1.327 142 S CA -0.445 57.702 58.200 -0.089 0.000 1.055 142 S CB -0.138 63.006 63.200 -0.094 0.000 0.868 142 S HN 0.598 nan 8.310 nan 0.000 0.506 143 I N 2.830 123.304 120.570 -0.159 0.000 2.315 143 I HA -0.171 3.997 4.170 -0.003 0.000 0.251 143 I C 2.499 178.228 176.117 -0.647 0.000 1.125 143 I CA 1.550 62.687 61.300 -0.270 0.000 1.392 143 I CB -0.318 37.563 38.000 -0.199 0.000 1.065 143 I HN 0.693 nan 8.210 nan 0.000 0.424 144 E N 1.302 121.213 120.200 -0.481 0.000 2.072 144 E HA -0.189 4.159 4.350 -0.003 0.000 0.190 144 E C 1.964 178.373 176.600 -0.318 0.000 0.982 144 E CA 1.329 57.432 56.400 -0.495 0.000 0.803 144 E CB -0.009 29.556 29.700 -0.226 0.000 0.755 144 E HN 0.436 nan 8.360 nan 0.000 0.453 145 E N -0.003 120.069 120.200 -0.214 0.000 2.077 145 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 145 E C 2.027 178.522 176.600 -0.176 0.000 0.989 145 E CA 1.390 57.705 56.400 -0.142 0.000 0.800 145 E CB -0.255 29.380 29.700 -0.109 0.000 0.746 145 E HN 0.356 nan 8.360 nan 0.000 0.452 146 S N 0.527 116.080 115.700 -0.244 0.000 2.465 146 S HA -0.127 4.341 4.470 -0.003 0.000 0.241 146 S C 1.694 176.012 174.600 -0.469 0.000 1.000 146 S CA 0.753 58.716 58.200 -0.395 0.000 0.964 146 S CB -0.653 62.367 63.200 -0.300 0.000 0.763 146 S HN 0.276 nan 8.310 nan 0.000 0.512 147 F N 1.466 121.229 119.950 -0.311 0.000 2.512 147 F HA 0.046 4.574 4.527 0.001 0.000 0.296 147 F C 2.893 178.597 175.800 -0.160 0.000 1.110 147 F CA 0.193 58.094 58.000 -0.164 0.000 1.446 147 F CB -0.108 38.890 39.000 -0.003 0.000 1.092 147 F HN 0.314 nan 8.300 nan 0.000 0.554 148 Q N 0.325 120.132 119.800 0.012 0.000 2.083 148 Q HA -0.184 4.154 4.340 -0.003 0.000 0.198 148 Q C 2.214 178.174 176.000 -0.067 0.000 0.969 148 Q CA 0.971 56.761 55.803 -0.022 0.000 0.838 148 Q CB -0.219 28.497 28.738 -0.035 0.000 0.900 148 Q HN 0.362 nan 8.270 nan 0.000 0.436 149 R N 0.623 121.027 120.500 -0.159 0.000 2.070 149 R HA -0.135 4.203 4.340 -0.003 0.000 0.233 149 R C 2.063 178.336 176.300 -0.046 0.000 1.137 149 R CA 1.456 57.465 56.100 -0.151 0.000 0.945 149 R CB -0.311 29.826 30.300 -0.271 0.000 0.845 149 R HN 0.227 nan 8.270 nan 0.000 0.430 150 F N 0.865 120.763 119.950 -0.086 0.000 2.202 150 F HA -0.261 4.265 4.527 -0.002 0.000 0.301 150 F C 2.484 178.159 175.800 -0.208 0.000 1.082 150 F CA 0.636 58.523 58.000 -0.189 0.000 1.313 150 F CB -0.266 38.534 39.000 -0.334 0.000 1.024 150 F HN 0.310 nan 8.300 nan 0.000 0.495 151 D N 0.956 121.366 120.400 0.016 0.000 2.084 151 D HA -0.183 4.455 4.640 -0.003 0.000 0.194 151 D C 2.293 178.550 176.300 -0.072 0.000 0.990 151 D CA 1.434 55.405 54.000 -0.048 0.000 0.826 151 D CB -0.109 40.671 40.800 -0.033 0.000 0.971 151 D HN 0.220 nan 8.370 nan 0.000 0.453 152 A N 1.006 123.789 122.820 -0.060 0.000 1.883 152 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 152 A C 2.591 180.086 177.584 -0.150 0.000 1.186 152 A CA 1.499 53.489 52.037 -0.079 0.000 0.624 152 A CB -0.850 18.120 19.000 -0.051 0.000 0.822 152 A HN 0.383 nan 8.150 nan 0.000 0.444 153 I N -0.663 119.808 120.570 -0.165 0.000 2.142 153 I HA -0.272 3.896 4.170 -0.003 0.000 0.240 153 I C 2.462 178.304 176.117 -0.457 0.000 1.078 153 I CA 1.300 62.383 61.300 -0.361 0.000 1.343 153 I CB -0.459 37.418 38.000 -0.204 0.000 1.046 153 I HN 0.275 nan 8.210 nan 0.000 0.405 154 L N 0.398 121.465 121.223 -0.261 0.000 2.079 154 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 154 L C 2.600 179.353 176.870 -0.196 0.000 1.081 154 L CA 1.343 56.051 54.840 -0.221 0.000 0.752 154 L CB -0.379 41.577 42.059 -0.173 0.000 0.896 154 L HN 0.147 nan 8.230 nan 0.000 0.433 155 K N -0.066 120.232 120.400 -0.169 0.000 2.002 155 K HA -0.123 4.195 4.320 -0.003 0.000 0.209 155 K C 2.087 178.608 176.600 -0.131 0.000 1.048 155 K CA 1.596 57.810 56.287 -0.121 0.000 0.930 155 K CB -0.497 31.948 32.500 -0.091 0.000 0.714 155 K HN 0.259 nan 8.250 nan 0.000 0.438 156 A N 0.511 123.214 122.820 -0.194 0.000 1.877 156 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 156 A C 2.335 179.833 177.584 -0.143 0.000 1.186 156 A CA 2.199 54.142 52.037 -0.157 0.000 0.620 156 A CB -1.142 17.737 19.000 -0.202 0.000 0.822 156 A HN 0.378 nan 8.150 nan 0.000 0.443 157 A N -0.854 121.713 122.820 -0.422 0.000 1.978 157 A HA -0.251 4.067 4.320 -0.003 0.000 0.220 157 A C 2.105 179.700 177.584 0.018 0.000 1.170 157 A CA 1.841 53.791 52.037 -0.144 0.000 0.636 157 A CB -0.527 18.315 19.000 -0.263 0.000 0.810 157 A HN 0.697 nan 8.150 nan 0.000 0.448 158 Q N -0.813 118.959 119.800 -0.047 0.000 2.123 158 Q HA -0.061 4.277 4.340 -0.003 0.000 0.199 158 Q C 2.425 178.428 176.000 0.005 0.000 0.966 158 Q CA 1.467 57.258 55.803 -0.020 0.000 0.845 158 Q CB -0.097 28.614 28.738 -0.045 0.000 0.907 158 Q HN 0.645 nan 8.270 nan 0.000 0.439 159 S N 0.779 116.484 115.700 0.008 0.000 2.368 159 S HA -0.105 4.363 4.470 -0.003 0.000 0.224 159 S C 1.953 176.583 174.600 0.050 0.000 1.029 159 S CA 1.035 59.249 58.200 0.023 0.000 0.988 159 S CB -0.149 63.065 63.200 0.024 0.000 0.838 159 S HN 0.470 nan 8.310 nan 0.000 0.462 160 A N 1.125 124.004 122.820 0.098 0.000 2.168 160 A HA 0.089 4.407 4.320 -0.003 0.000 0.215 160 A C 0.911 178.549 177.584 0.089 0.000 1.152 160 A CA 0.709 52.820 52.037 0.123 0.000 0.716 160 A CB -0.704 18.447 19.000 0.252 0.000 0.794 160 A HN 0.718 nan 8.150 nan 0.000 0.465 161 N N -1.145 117.598 118.700 0.071 0.000 2.783 161 N HA -0.140 4.598 4.740 -0.003 0.000 0.247 161 N C -0.967 174.577 175.510 0.056 0.000 1.089 161 N CA 0.325 53.401 53.050 0.044 0.000 0.690 161 N CB -1.069 37.433 38.487 0.026 0.000 0.991 161 N HN 0.458 nan 8.380 nan 0.000 0.552 162 I N 1.777 122.408 120.570 0.101 0.000 2.389 162 I HA 0.194 4.362 4.170 -0.003 0.000 0.288 162 I C 0.762 176.937 176.117 0.096 0.000 0.999 162 I CA -0.801 60.570 61.300 0.119 0.000 1.129 162 I CB 1.724 39.867 38.000 0.239 0.000 1.288 162 I HN 0.226 nan 8.210 nan 0.000 0.444 163 S N 5.805 121.527 115.700 0.037 0.000 2.562 163 S HA 0.489 4.957 4.470 -0.003 0.000 0.281 163 S C -0.339 174.355 174.600 0.156 0.000 1.333 163 S CA -0.575 57.629 58.200 0.006 0.000 1.052 163 S CB 1.238 64.290 63.200 -0.247 0.000 0.884 163 S HN 0.362 nan 8.310 nan 0.000 0.506 164 V N 3.149 123.217 119.914 0.258 0.000 2.656 164 V HA 0.602 4.720 4.120 -0.003 0.000 0.307 164 V C 0.082 176.348 176.094 0.287 0.000 1.051 164 V CA -0.896 61.553 62.300 0.248 0.000 0.893 164 V CB 1.750 33.631 31.823 0.098 0.000 0.999 164 V HN 1.003 nan 8.190 nan 0.000 0.426 165 R N 1.976 122.589 120.500 0.188 0.000 2.562 165 R HA 0.729 5.067 4.340 -0.003 0.000 0.298 165 R C -0.019 176.296 176.300 0.025 0.000 0.961 165 R CA -0.293 55.801 56.100 -0.010 0.000 0.881 165 R CB 1.856 32.137 30.300 -0.032 0.000 1.159 165 R HN 0.936 nan 8.270 nan 0.000 0.450 166 G N 1.956 110.755 108.800 -0.002 0.000 2.410 166 G HA2 0.393 4.351 3.960 -0.003 0.000 0.330 166 G HA3 0.393 4.351 3.960 -0.003 0.000 0.330 166 G C -1.762 173.124 174.900 -0.022 0.000 1.142 166 G CA -0.280 44.914 45.100 0.157 0.000 0.902 166 G HN 0.486 nan 8.290 nan 0.000 0.491 167 Y N 0.522 120.849 120.300 0.045 0.000 2.326 167 Y HA 0.414 4.962 4.550 -0.004 0.000 0.329 167 Y C -0.269 175.544 175.900 -0.145 0.000 0.973 167 Y CA -0.602 57.486 58.100 -0.020 0.000 1.162 167 Y CB 2.512 41.036 38.460 0.107 0.000 1.147 167 Y HN 0.317 nan 8.280 nan 0.000 0.456 168 V N 4.418 124.292 119.914 -0.065 0.000 2.311 168 V HA 0.368 4.486 4.120 -0.003 0.000 0.275 168 V C 0.012 176.028 176.094 -0.130 0.000 1.022 168 V CA -0.567 61.624 62.300 -0.182 0.000 0.830 168 V CB 0.938 32.586 31.823 -0.292 0.000 1.012 168 V HN 0.794 nan 8.190 nan 0.000 0.452 169 S N 2.110 117.704 115.700 -0.176 0.000 2.645 169 S HA 0.287 4.755 4.470 -0.003 0.000 0.266 169 S C 0.799 175.126 174.600 -0.456 0.000 1.258 169 S CA -0.310 57.668 58.200 -0.371 0.000 0.990 169 S CB 0.846 63.693 63.200 -0.588 0.000 0.967 169 S HN 0.969 nan 8.310 nan 0.000 0.556 170 C N 0.482 119.468 119.300 -0.523 0.000 4.331 170 C HA -0.202 4.256 4.460 -0.003 0.000 0.293 170 C C 1.871 176.710 174.990 -0.252 0.000 1.436 170 C CA 0.113 58.881 59.018 -0.417 0.000 1.993 170 C CB -2.841 24.615 27.740 -0.473 0.000 1.266 170 C HN 0.964 nan 8.230 nan 0.000 0.795 171 A N -0.706 121.987 122.820 -0.213 0.000 2.070 171 A HA 0.106 4.424 4.320 -0.003 0.000 0.220 171 A C 1.462 178.975 177.584 -0.119 0.000 1.159 171 A CA 1.820 53.769 52.037 -0.146 0.000 0.656 171 A CB -0.137 18.788 19.000 -0.124 0.000 0.800 171 A HN 0.812 nan 8.150 nan 0.000 0.453 172 L N -1.479 119.667 121.223 -0.128 0.000 3.168 172 L HA 0.499 4.837 4.340 -0.003 0.000 0.277 172 L C 0.545 177.346 176.870 -0.115 0.000 1.245 172 L CA 0.120 54.898 54.840 -0.104 0.000 1.035 172 L CB 0.040 42.046 42.059 -0.087 0.000 1.399 172 L HN 0.441 nan 8.230 nan 0.000 0.580 173 G N -0.260 108.460 108.800 -0.133 0.000 2.317 173 G HA2 0.086 4.044 3.960 -0.003 0.000 0.445 173 G HA3 0.086 4.044 3.960 -0.003 0.000 0.445 173 G C -1.813 172.987 174.900 -0.168 0.000 1.486 173 G CA -0.473 44.549 45.100 -0.130 0.000 0.991 173 G HN 0.009 nan 8.290 nan 0.000 0.660 174 C N 2.639 121.856 119.300 -0.140 0.000 2.712 174 C HA 0.908 5.366 4.460 -0.003 0.000 0.308 174 C C -1.312 173.583 174.990 -0.158 0.000 1.201 174 C CA -1.451 57.469 59.018 -0.163 0.000 1.554 174 C CB 1.809 29.504 27.740 -0.076 0.000 2.117 174 C HN 0.687 nan 8.230 nan 0.000 0.480 175 P HA 0.026 nan 4.420 nan 0.000 0.236 175 P C 0.408 177.528 177.300 -0.299 0.000 1.177 175 P CA 1.330 64.235 63.100 -0.325 0.000 0.773 175 P CB 0.066 31.474 31.700 -0.487 0.000 0.878 176 Y N 0.082 120.416 120.300 0.057 0.000 2.609 176 Y HA 0.206 4.755 4.550 -0.001 0.000 0.281 176 Y C 2.474 178.395 175.900 0.036 0.000 1.132 176 Y CA 0.023 58.160 58.100 0.062 0.000 1.264 176 Y CB 0.147 38.657 38.460 0.082 0.000 1.325 176 Y HN -0.121 nan 8.280 nan 0.000 0.514 177 E N 0.056 120.356 120.200 0.167 0.000 2.364 177 E HA 0.219 4.567 4.350 -0.003 0.000 0.196 177 E C 1.240 177.862 176.600 0.036 0.000 0.990 177 E CA 0.496 56.949 56.400 0.089 0.000 0.886 177 E CB 0.477 30.220 29.700 0.070 0.000 0.866 177 E HN 0.484 nan 8.360 nan 0.000 0.493 178 G N 2.208 111.013 108.800 0.007 0.000 2.509 178 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.256 178 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.256 178 G C -0.341 174.535 174.900 -0.040 0.000 1.152 178 G CA -0.274 44.812 45.100 -0.023 0.000 0.951 178 G HN 0.142 nan 8.290 nan 0.000 0.559 179 K N 0.494 120.871 120.400 -0.038 0.000 2.550 179 K HA 0.239 4.557 4.320 -0.003 0.000 0.280 179 K C 0.001 176.578 176.600 -0.039 0.000 0.987 179 K CA 0.517 56.778 56.287 -0.044 0.000 1.048 179 K CB 0.141 32.620 32.500 -0.035 0.000 0.879 179 K HN 0.340 nan 8.250 nan 0.000 0.491 180 I N 1.681 122.220 120.570 -0.050 0.000 2.498 180 I HA 0.059 4.227 4.170 -0.003 0.000 0.290 180 I C 0.372 176.464 176.117 -0.043 0.000 1.032 180 I CA -0.472 60.799 61.300 -0.047 0.000 1.073 180 I CB 1.573 39.531 38.000 -0.070 0.000 1.251 180 I HN 0.535 nan 8.210 nan 0.000 0.426 181 S N 7.006 122.687 115.700 -0.031 0.000 2.565 181 S HA 0.310 4.778 4.470 -0.003 0.000 0.276 181 S C -1.626 172.957 174.600 -0.029 0.000 1.326 181 S CA -0.771 57.413 58.200 -0.026 0.000 1.045 181 S CB 1.099 64.289 63.200 -0.016 0.000 0.918 181 S HN 0.390 nan 8.310 nan 0.000 0.505 182 P HA -0.033 nan 4.420 nan 0.000 0.218 182 P C 1.354 178.641 177.300 -0.023 0.000 1.148 182 P CA 1.522 64.603 63.100 -0.031 0.000 0.822 182 P CB -0.049 31.633 31.700 -0.029 0.000 0.784 183 A N -0.016 122.795 122.820 -0.014 0.000 1.858 183 A HA -0.246 4.072 4.320 -0.003 0.000 0.216 183 A C 2.288 179.874 177.584 0.004 0.000 1.190 183 A CA 2.212 54.247 52.037 -0.004 0.000 0.617 183 A CB -1.240 17.760 19.000 0.000 0.000 0.827 183 A HN 0.027 nan 8.150 nan 0.000 0.443 184 K N -0.187 120.215 120.400 0.002 0.000 2.103 184 K HA -0.086 4.232 4.320 -0.003 0.000 0.207 184 K C 1.690 178.296 176.600 0.011 0.000 1.048 184 K CA 1.826 58.121 56.287 0.013 0.000 0.930 184 K CB -0.686 31.816 32.500 0.003 0.000 0.716 184 K HN 0.229 nan 8.250 nan 0.000 0.444 185 V N 0.526 120.430 119.914 -0.017 0.000 2.358 185 V HA -0.186 3.932 4.120 -0.003 0.000 0.246 185 V C 2.303 178.379 176.094 -0.030 0.000 1.047 185 V CA 1.862 64.139 62.300 -0.038 0.000 1.035 185 V CB -0.865 30.921 31.823 -0.061 0.000 0.658 185 V HN 0.449 nan 8.190 nan 0.000 0.452 186 A N -0.430 122.378 122.820 -0.020 0.000 1.972 186 A HA -0.279 4.040 4.320 -0.003 0.000 0.219 186 A C 2.270 179.865 177.584 0.018 0.000 1.169 186 A CA 2.046 54.074 52.037 -0.015 0.000 0.635 186 A CB -0.473 18.519 19.000 -0.013 0.000 0.810 186 A HN 0.645 nan 8.150 nan 0.000 0.446 187 E N -0.238 119.989 120.200 0.044 0.000 2.031 187 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 187 E C 1.904 178.596 176.600 0.153 0.000 0.994 187 E CA 1.556 58.013 56.400 0.094 0.000 0.800 187 E CB -0.130 29.631 29.700 0.102 0.000 0.752 187 E HN 0.315 nan 8.360 nan 0.000 0.447 188 V N 0.782 120.789 119.914 0.156 0.000 2.295 188 V HA -0.252 3.866 4.120 -0.003 0.000 0.246 188 V C 2.419 178.548 176.094 0.059 0.000 1.049 188 V CA 2.196 64.630 62.300 0.223 0.000 1.024 188 V CB -0.790 31.116 31.823 0.138 0.000 0.648 188 V HN 0.387 nan 8.190 nan 0.000 0.447 189 T N -0.320 114.205 114.554 -0.048 0.000 2.720 189 T HA -0.246 4.103 4.350 -0.003 0.000 0.268 189 T C 2.002 176.742 174.700 0.068 0.000 1.037 189 T CA 1.907 63.964 62.100 -0.073 0.000 1.144 189 T CB -0.238 68.574 68.868 -0.094 0.000 0.864 189 T HN 0.323 nan 8.240 nan 0.000 0.444 190 K N 1.485 121.933 120.400 0.079 0.000 2.026 190 K HA -0.029 4.289 4.320 -0.003 0.000 0.208 190 K C 2.166 178.858 176.600 0.153 0.000 1.048 190 K CA 1.448 57.808 56.287 0.121 0.000 0.929 190 K CB -0.313 32.240 32.500 0.088 0.000 0.713 190 K HN -0.001 nan 8.250 nan 0.000 0.439 191 K N -0.331 120.153 120.400 0.139 0.000 2.032 191 K HA -0.049 4.269 4.320 -0.003 0.000 0.209 191 K C 1.874 178.474 176.600 -0.000 0.000 1.048 191 K CA 1.550 57.864 56.287 0.044 0.000 0.927 191 K CB -0.559 31.918 32.500 -0.039 0.000 0.712 191 K HN 0.121 nan 8.250 nan 0.000 0.441 192 F N -0.740 119.092 119.950 -0.196 0.000 2.134 192 F HA -0.139 4.385 4.527 -0.005 0.000 0.299 192 F C 2.252 178.010 175.800 -0.071 0.000 1.097 192 F CA 1.280 59.174 58.000 -0.177 0.000 1.264 192 F CB -0.886 38.026 39.000 -0.147 0.000 1.001 192 F HN 0.136 nan 8.300 nan 0.000 0.479 193 Y N 0.626 120.972 120.300 0.077 0.000 2.200 193 Y HA -0.226 4.322 4.550 -0.004 0.000 0.290 193 Y C 2.646 178.544 175.900 -0.003 0.000 1.137 193 Y CA 1.622 59.734 58.100 0.019 0.000 1.163 193 Y CB -0.327 38.137 38.460 0.007 0.000 0.988 193 Y HN 0.063 nan 8.280 nan 0.000 0.518 194 S N -0.630 115.057 115.700 -0.023 0.000 2.522 194 S HA -0.137 4.332 4.470 -0.003 0.000 0.227 194 S C 1.738 176.256 174.600 -0.135 0.000 0.986 194 S CA 0.838 58.975 58.200 -0.106 0.000 0.929 194 S CB -0.411 62.795 63.200 0.009 0.000 0.769 194 S HN 0.615 nan 8.310 nan 0.000 0.529 195 M N 0.805 120.321 119.600 -0.139 0.000 2.495 195 M HA 0.285 4.763 4.480 -0.003 0.000 0.237 195 M C 1.300 177.500 176.300 -0.168 0.000 1.131 195 M CA 0.713 55.916 55.300 -0.162 0.000 1.032 195 M CB 0.127 32.588 32.600 -0.232 0.000 1.513 195 M HN 0.633 nan 8.290 nan 0.000 0.488 196 G N -0.492 108.200 108.800 -0.179 0.000 2.481 196 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.200 196 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.200 196 G C 0.035 174.881 174.900 -0.089 0.000 1.012 196 G CA -0.240 44.774 45.100 -0.143 0.000 0.676 196 G HN 0.404 nan 8.290 nan 0.000 0.488 197 C N 2.353 121.611 119.300 -0.069 0.000 2.538 197 C HA 0.362 4.820 4.460 -0.003 0.000 0.408 197 C C 1.750 176.775 174.990 0.058 0.000 1.421 197 C CA 0.918 59.948 59.018 0.020 0.000 1.642 197 C CB -1.269 26.498 27.740 0.045 0.000 2.553 197 C HN 0.634 nan 8.230 nan 0.000 0.604 198 Y N 0.129 120.447 120.300 0.029 0.000 2.511 198 Y HA 0.350 4.898 4.550 -0.003 0.000 0.279 198 Y C 0.570 176.545 175.900 0.126 0.000 1.157 198 Y CA 0.077 58.219 58.100 0.070 0.000 1.300 198 Y CB -0.145 38.337 38.460 0.037 0.000 1.052 198 Y HN 0.757 nan 8.280 nan 0.000 0.529 199 E N 0.570 120.382 120.200 -0.646 0.000 2.347 199 E HA 0.471 4.819 4.350 -0.003 0.000 0.285 199 E C -2.178 174.223 176.600 -0.332 0.000 0.925 199 E CA -0.771 55.303 56.400 -0.544 0.000 0.779 199 E CB 1.404 30.556 29.700 -0.914 0.000 1.233 199 E HN 0.155 nan 8.360 nan 0.000 0.414 200 I N 2.688 123.134 120.570 -0.206 0.000 2.389 200 I HA 0.251 4.419 4.170 -0.003 0.000 0.288 200 I C -0.134 175.847 176.117 -0.226 0.000 0.999 200 I CA -0.361 60.827 61.300 -0.187 0.000 1.129 200 I CB 1.909 39.830 38.000 -0.132 0.000 1.288 200 I HN 0.323 nan 8.210 nan 0.000 0.444 201 S N 6.948 122.464 115.700 -0.306 0.000 2.430 201 S HA 0.600 5.068 4.470 -0.003 0.000 0.289 201 S C -0.414 174.084 174.600 -0.169 0.000 1.143 201 S CA -0.573 57.451 58.200 -0.293 0.000 1.067 201 S CB 0.058 62.904 63.200 -0.590 0.000 0.964 201 S HN 0.446 nan 8.310 nan 0.000 0.485 202 L N 5.044 126.210 121.223 -0.096 0.000 2.265 202 L HA 0.578 4.916 4.340 -0.003 0.000 0.288 202 L C 0.888 177.754 176.870 -0.006 0.000 1.058 202 L CA -0.570 54.227 54.840 -0.072 0.000 0.809 202 L CB 1.019 43.030 42.059 -0.079 0.000 1.179 202 L HN 0.719 nan 8.230 nan 0.000 0.429 203 G N 0.899 109.678 108.800 -0.036 0.000 2.513 203 G HA2 0.325 4.283 3.960 -0.003 0.000 0.317 203 G HA3 0.325 4.283 3.960 -0.003 0.000 0.317 203 G C -1.177 173.637 174.900 -0.144 0.000 1.277 203 G CA -0.287 44.784 45.100 -0.049 0.000 0.955 203 G HN 0.528 nan 8.290 nan 0.000 0.484 204 D N 1.956 122.295 120.400 -0.102 0.000 2.564 204 D HA 0.146 4.784 4.640 -0.003 0.000 0.226 204 D C 2.007 178.099 176.300 -0.346 0.000 1.149 204 D CA -0.100 53.804 54.000 -0.160 0.000 0.994 204 D CB 0.390 41.155 40.800 -0.057 0.000 1.029 204 D HN 0.315 nan 8.370 nan 0.000 0.517 205 T N 0.185 114.449 114.554 -0.483 0.000 2.778 205 T HA -0.220 4.128 4.350 -0.003 0.000 0.269 205 T C 1.853 176.195 174.700 -0.596 0.000 1.050 205 T CA 1.279 62.941 62.100 -0.729 0.000 1.137 205 T CB -0.420 68.156 68.868 -0.486 0.000 0.860 205 T HN 0.560 nan 8.240 nan 0.000 0.468 206 I N -2.472 117.920 120.570 -0.297 0.000 3.956 206 I HA 0.580 4.748 4.170 -0.003 0.000 0.333 206 I C 1.538 177.714 176.117 0.099 0.000 1.302 206 I CA -0.066 61.196 61.300 -0.063 0.000 1.122 206 I CB -0.650 37.316 38.000 -0.056 0.000 1.013 206 I HN 0.321 nan 8.210 nan 0.000 0.405 207 G N 2.714 111.536 108.800 0.037 0.000 2.273 207 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.280 207 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.280 207 G C 0.707 175.719 174.900 0.187 0.000 1.047 207 G CA 0.617 45.819 45.100 0.171 0.000 0.869 207 G HN 0.762 nan 8.290 nan 0.000 0.502 208 V N -2.419 117.476 119.914 -0.031 0.000 3.650 208 V HA 0.592 4.711 4.120 -0.003 0.000 0.271 208 V C 1.548 177.520 176.094 -0.202 0.000 1.281 208 V CA 0.903 63.028 62.300 -0.292 0.000 1.120 208 V CB -0.132 31.497 31.823 -0.322 0.000 0.856 208 V HN 1.111 nan 8.190 nan 0.000 0.443 209 G N 1.546 110.285 108.800 -0.102 0.000 2.544 209 G HA2 0.473 4.431 3.960 -0.003 0.000 0.242 209 G HA3 0.473 4.431 3.960 -0.003 0.000 0.242 209 G C 0.060 174.927 174.900 -0.056 0.000 1.247 209 G CA 0.719 45.772 45.100 -0.079 0.000 0.840 209 G HN 0.737 nan 8.290 nan 0.000 0.578 210 T N -0.475 114.048 114.554 -0.052 0.000 2.907 210 T HA 0.565 4.913 4.350 -0.003 0.000 0.290 210 T C -1.996 172.688 174.700 -0.026 0.000 1.066 210 T CA -1.599 60.481 62.100 -0.034 0.000 1.012 210 T CB 2.218 71.062 68.868 -0.040 0.000 1.184 210 T HN 0.140 nan 8.240 nan 0.000 0.522 211 P HA -0.084 nan 4.420 nan 0.000 0.216 211 P C 1.801 179.089 177.300 -0.020 0.000 1.157 211 P CA 1.729 64.820 63.100 -0.015 0.000 0.880 211 P CB -0.425 31.270 31.700 -0.009 0.000 0.791 212 G N -0.371 108.416 108.800 -0.022 0.000 2.418 212 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.217 212 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.217 212 G C 1.384 176.267 174.900 -0.029 0.000 1.158 212 G CA 0.550 45.635 45.100 -0.024 0.000 0.771 212 G HN 0.137 nan 8.290 nan 0.000 0.545 213 I N 0.626 121.176 120.570 -0.035 0.000 2.252 213 I HA -0.090 4.078 4.170 -0.003 0.000 0.245 213 I C 2.580 178.673 176.117 -0.040 0.000 1.102 213 I CA 1.144 62.419 61.300 -0.041 0.000 1.385 213 I CB -1.010 36.959 38.000 -0.052 0.000 1.064 213 I HN 0.227 nan 8.210 nan 0.000 0.414 214 M N 1.315 120.894 119.600 -0.035 0.000 2.086 214 M HA -0.227 4.251 4.480 -0.003 0.000 0.261 214 M C 2.238 178.519 176.300 -0.031 0.000 1.067 214 M CA 1.900 57.181 55.300 -0.032 0.000 1.116 214 M CB -0.558 32.028 32.600 -0.023 0.000 1.348 214 M HN 0.062 nan 8.290 nan 0.000 0.407 215 K N -0.335 120.049 120.400 -0.027 0.000 2.057 215 K HA -0.184 4.134 4.320 -0.003 0.000 0.207 215 K C 1.491 178.074 176.600 -0.028 0.000 1.049 215 K CA 1.934 58.206 56.287 -0.026 0.000 0.931 215 K CB -0.247 32.240 32.500 -0.022 0.000 0.714 215 K HN 0.416 nan 8.250 nan 0.000 0.440 216 D N 0.584 120.966 120.400 -0.029 0.000 2.144 216 D HA -0.206 4.432 4.640 -0.003 0.000 0.199 216 D C 1.884 178.164 176.300 -0.033 0.000 0.984 216 D CA 0.933 54.916 54.000 -0.029 0.000 0.834 216 D CB -0.131 40.652 40.800 -0.029 0.000 0.955 216 D HN 0.276 nan 8.370 nan 0.000 0.465 217 M N 0.863 120.440 119.600 -0.038 0.000 2.059 217 M HA -0.124 4.354 4.480 -0.003 0.000 0.259 217 M C 2.261 178.534 176.300 -0.046 0.000 1.072 217 M CA 1.174 56.447 55.300 -0.044 0.000 1.117 217 M CB -0.703 31.866 32.600 -0.051 0.000 1.320 217 M HN -0.019 nan 8.290 nan 0.000 0.408 218 L N -0.386 120.810 121.223 -0.045 0.000 2.043 218 L HA -0.250 4.088 4.340 -0.003 0.000 0.212 218 L C 2.702 179.545 176.870 -0.046 0.000 1.075 218 L CA 1.671 56.483 54.840 -0.047 0.000 0.752 218 L CB -0.911 41.123 42.059 -0.042 0.000 0.891 218 L HN 0.438 nan 8.230 nan 0.000 0.432 219 S N -0.509 115.169 115.700 -0.038 0.000 2.359 219 S HA -0.199 4.269 4.470 -0.003 0.000 0.224 219 S C 2.081 176.660 174.600 -0.034 0.000 1.035 219 S CA 1.364 59.544 58.200 -0.034 0.000 1.018 219 S CB -0.072 63.112 63.200 -0.028 0.000 0.876 219 S HN 0.471 nan 8.310 nan 0.000 0.448 220 A N 0.499 123.299 122.820 -0.034 0.000 1.930 220 A HA 0.041 4.359 4.320 -0.003 0.000 0.217 220 A C 2.291 179.853 177.584 -0.037 0.000 1.175 220 A CA 1.571 53.590 52.037 -0.030 0.000 0.627 220 A CB -0.796 18.188 19.000 -0.027 0.000 0.815 220 A HN 0.451 nan 8.150 nan 0.000 0.443 221 V N -0.116 119.769 119.914 -0.048 0.000 2.358 221 V HA -0.268 3.850 4.120 -0.003 0.000 0.246 221 V C 2.527 178.576 176.094 -0.076 0.000 1.047 221 V CA 2.083 64.345 62.300 -0.063 0.000 1.035 221 V CB -0.737 31.040 31.823 -0.076 0.000 0.658 221 V HN 0.570 nan 8.190 nan 0.000 0.452 222 M N -0.637 118.920 119.600 -0.070 0.000 2.446 222 M HA -0.153 4.325 4.480 -0.003 0.000 0.263 222 M C 2.199 178.460 176.300 -0.065 0.000 1.066 222 M CA 1.197 56.452 55.300 -0.075 0.000 1.087 222 M CB -0.313 32.251 32.600 -0.061 0.000 1.406 222 M HN 0.319 nan 8.290 nan 0.000 0.459 223 Q N 0.272 120.042 119.800 -0.050 0.000 2.172 223 Q HA -0.088 4.250 4.340 -0.003 0.000 0.200 223 Q C 1.640 177.617 176.000 -0.038 0.000 0.964 223 Q CA 1.173 56.954 55.803 -0.037 0.000 0.855 223 Q CB -0.027 28.696 28.738 -0.025 0.000 0.918 223 Q HN 0.535 nan 8.270 nan 0.000 0.444 224 E N -0.371 119.800 120.200 -0.048 0.000 2.389 224 E HA 0.123 4.471 4.350 -0.003 0.000 0.199 224 E C 0.058 176.601 176.600 -0.095 0.000 0.978 224 E CA 0.121 56.495 56.400 -0.043 0.000 0.912 224 E CB 1.165 30.854 29.700 -0.018 0.000 0.907 224 E HN -0.014 nan 8.360 nan 0.000 0.494 225 V N 3.976 123.787 119.914 -0.170 0.000 2.656 225 V HA 0.264 4.382 4.120 -0.003 0.000 0.307 225 V C -2.368 173.533 176.094 -0.322 0.000 1.051 225 V CA -2.038 60.043 62.300 -0.363 0.000 0.893 225 V CB 2.179 33.751 31.823 -0.418 0.000 0.999 225 V HN -0.022 nan 8.190 nan 0.000 0.426 226 P HA 0.036 nan 4.420 nan 0.000 0.267 226 P C 0.668 177.857 177.300 -0.185 0.000 1.200 226 P CA -0.176 62.799 63.100 -0.209 0.000 0.772 226 P CB 1.152 32.764 31.700 -0.145 0.000 0.855 227 L N 3.705 124.862 121.223 -0.110 0.000 2.079 227 L HA -0.162 4.176 4.340 -0.003 0.000 0.210 227 L C 2.502 179.329 176.870 -0.072 0.000 1.081 227 L CA 2.261 57.050 54.840 -0.087 0.000 0.752 227 L CB -1.724 40.301 42.059 -0.057 0.000 0.896 227 L HN 0.518 nan 8.230 nan 0.000 0.433 228 A N -1.096 121.694 122.820 -0.049 0.000 2.125 228 A HA 0.010 4.328 4.320 -0.003 0.000 0.219 228 A C 2.083 179.655 177.584 -0.021 0.000 1.156 228 A CA 1.332 53.358 52.037 -0.018 0.000 0.671 228 A CB -0.779 18.230 19.000 0.014 0.000 0.794 228 A HN 0.455 nan 8.150 nan 0.000 0.459 229 A N -1.355 121.427 122.820 -0.063 0.000 2.379 229 A HA 0.543 4.861 4.320 -0.003 0.000 0.236 229 A C 0.092 177.598 177.584 -0.129 0.000 1.272 229 A CA -0.091 51.902 52.037 -0.073 0.000 0.886 229 A CB -0.135 18.834 19.000 -0.051 0.000 0.962 229 A HN 0.273 nan 8.150 nan 0.000 0.504 230 L N -0.145 121.008 121.223 -0.118 0.000 2.325 230 L HA 0.802 5.140 4.340 -0.003 0.000 0.278 230 L C 0.176 176.986 176.870 -0.100 0.000 1.023 230 L CA -0.619 54.150 54.840 -0.119 0.000 0.811 230 L CB 1.426 43.420 42.059 -0.109 0.000 1.249 230 L HN 0.213 nan 8.230 nan 0.000 0.431 231 A N 2.287 125.042 122.820 -0.108 0.000 2.475 231 A HA 0.815 5.133 4.320 -0.003 0.000 0.301 231 A C -1.515 176.036 177.584 -0.056 0.000 1.059 231 A CA -0.576 51.410 52.037 -0.085 0.000 0.710 231 A CB 2.011 20.941 19.000 -0.118 0.000 1.288 231 A HN 0.450 nan 8.150 nan 0.000 0.408 232 V N 1.184 121.087 119.914 -0.019 0.000 2.715 232 V HA 0.704 4.822 4.120 -0.003 0.000 0.310 232 V C -0.899 175.250 176.094 0.092 0.000 1.054 232 V CA -0.416 61.897 62.300 0.023 0.000 0.928 232 V CB 1.851 33.679 31.823 0.009 0.000 1.007 232 V HN 1.063 nan 8.190 nan 0.000 0.437 233 H N 4.794 123.882 119.070 0.030 0.000 3.177 233 H HA 0.561 5.116 4.556 -0.003 0.000 0.314 233 H C -1.193 174.201 175.328 0.110 0.000 1.059 233 H CA -0.521 55.587 56.048 0.100 0.000 1.515 233 H CB 0.806 30.681 29.762 0.188 0.000 1.672 233 H HN 0.805 nan 8.280 nan 0.000 0.514 234 C N 4.337 123.781 119.300 0.240 0.000 2.382 234 C HA 0.350 4.808 4.460 -0.003 0.000 0.327 234 C C 0.211 175.396 174.990 0.325 0.000 1.250 234 C CA -0.701 58.457 59.018 0.234 0.000 1.707 234 C CB 0.492 28.300 27.740 0.113 0.000 2.272 234 C HN 0.850 nan 8.230 nan 0.000 0.506 235 H N 0.505 119.647 119.070 0.121 0.000 2.482 235 H HA 0.122 4.677 4.556 -0.003 0.000 0.344 235 H C -0.271 175.101 175.328 0.074 0.000 1.151 235 H CA -0.094 56.013 56.048 0.097 0.000 1.300 235 H CB 1.433 31.256 29.762 0.103 0.000 1.494 235 H HN 0.640 nan 8.280 nan 0.000 0.542 236 D N 0.800 121.288 120.400 0.146 0.000 2.427 236 D HA 0.038 4.676 4.640 -0.003 0.000 0.224 236 D C 0.993 177.336 176.300 0.073 0.000 1.157 236 D CA 0.002 54.057 54.000 0.092 0.000 0.828 236 D CB 0.199 41.020 40.800 0.034 0.000 0.974 236 D HN 0.492 nan 8.370 nan 0.000 0.498 237 T N -0.506 114.112 114.554 0.107 0.000 2.737 237 T HA -0.220 4.128 4.350 -0.003 0.000 0.269 237 T C 0.924 175.508 174.700 -0.193 0.000 1.040 237 T CA 1.322 63.406 62.100 -0.027 0.000 1.142 237 T CB -0.246 68.631 68.868 0.016 0.000 0.861 237 T HN 0.369 nan 8.240 nan 0.000 0.456 238 Y N 0.065 120.385 120.300 0.033 0.000 2.555 238 Y HA 0.444 4.992 4.550 -0.003 0.000 0.259 238 Y C 1.661 177.570 175.900 0.015 0.000 1.179 238 Y CA -0.354 57.758 58.100 0.019 0.000 1.230 238 Y CB 0.316 38.784 38.460 0.013 0.000 1.146 238 Y HN 0.286 nan 8.280 nan 0.000 0.526 239 G N 0.359 109.225 108.800 0.111 0.000 2.160 239 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.251 239 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.251 239 G C 0.868 175.814 174.900 0.077 0.000 1.008 239 G CA 0.398 45.540 45.100 0.071 0.000 0.724 239 G HN 0.341 nan 8.290 nan 0.000 0.514 240 Q N -0.947 118.913 119.800 0.100 0.000 2.319 240 Q HA 0.449 4.787 4.340 -0.003 0.000 0.209 240 Q C 2.637 178.673 176.000 0.059 0.000 0.884 240 Q CA 0.952 56.798 55.803 0.072 0.000 0.938 240 Q CB 0.070 28.849 28.738 0.069 0.000 1.098 240 Q HN 0.796 nan 8.270 nan 0.000 0.517 241 A N 1.500 124.362 122.820 0.070 0.000 1.869 241 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 241 A C 2.052 179.659 177.584 0.039 0.000 1.203 241 A CA 1.636 53.710 52.037 0.062 0.000 0.638 241 A CB -0.721 18.317 19.000 0.064 0.000 0.831 241 A HN 0.319 nan 8.150 nan 0.000 0.450 242 L N -0.653 120.589 121.223 0.031 0.000 2.083 242 L HA -0.045 4.293 4.340 -0.003 0.000 0.209 242 L C 2.756 179.639 176.870 0.022 0.000 1.083 242 L CA 2.016 56.870 54.840 0.025 0.000 0.752 242 L CB -0.778 41.297 42.059 0.027 0.000 0.899 242 L HN 0.396 nan 8.230 nan 0.000 0.433 243 A N -0.720 122.114 122.820 0.023 0.000 1.873 243 A HA -0.216 4.102 4.320 -0.003 0.000 0.215 243 A C 2.102 179.693 177.584 0.013 0.000 1.186 243 A CA 1.904 53.951 52.037 0.017 0.000 0.616 243 A CB -0.844 18.167 19.000 0.018 0.000 0.823 243 A HN 0.632 nan 8.150 nan 0.000 0.442 244 N N -0.843 117.867 118.700 0.016 0.000 2.223 244 N HA -0.108 4.630 4.740 -0.003 0.000 0.185 244 N C 1.509 177.024 175.510 0.008 0.000 1.016 244 N CA 1.524 54.580 53.050 0.010 0.000 0.863 244 N CB -0.171 38.325 38.487 0.016 0.000 0.983 244 N HN 0.437 nan 8.380 nan 0.000 0.429 245 T N 1.436 115.998 114.554 0.012 0.000 2.857 245 T HA -0.017 4.331 4.350 -0.003 0.000 0.266 245 T C 1.841 176.542 174.700 0.002 0.000 1.048 245 T CA 0.360 62.464 62.100 0.007 0.000 1.139 245 T CB -0.074 68.799 68.868 0.008 0.000 0.874 245 T HN 0.189 nan 8.240 nan 0.000 0.455 246 L N 0.448 121.674 121.223 0.004 0.000 2.046 246 L HA -0.098 4.240 4.340 -0.003 0.000 0.208 246 L C 2.478 179.347 176.870 -0.003 0.000 1.077 246 L CA 1.604 56.445 54.840 0.002 0.000 0.747 246 L CB -0.351 41.711 42.059 0.005 0.000 0.896 246 L HN 0.326 nan 8.230 nan 0.000 0.432 247 M N -0.042 119.556 119.600 -0.003 0.000 2.117 247 M HA -0.155 4.323 4.480 -0.003 0.000 0.262 247 M C 2.199 178.492 176.300 -0.011 0.000 1.065 247 M CA 2.178 57.473 55.300 -0.008 0.000 1.114 247 M CB -0.514 32.081 32.600 -0.009 0.000 1.361 247 M HN 0.235 nan 8.290 nan 0.000 0.408 248 A N -0.083 122.730 122.820 -0.011 0.000 1.902 248 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 248 A C 2.163 179.737 177.584 -0.016 0.000 1.181 248 A CA 1.774 53.801 52.037 -0.016 0.000 0.623 248 A CB -1.119 17.872 19.000 -0.015 0.000 0.818 248 A HN 0.586 nan 8.150 nan 0.000 0.443 249 L N -0.833 120.383 121.223 -0.012 0.000 2.046 249 L HA -0.259 4.079 4.340 -0.003 0.000 0.208 249 L C 2.818 179.681 176.870 -0.012 0.000 1.077 249 L CA 1.595 56.428 54.840 -0.011 0.000 0.747 249 L CB -0.641 41.413 42.059 -0.008 0.000 0.896 249 L HN 0.470 nan 8.230 nan 0.000 0.432 250 Q N -0.774 119.019 119.800 -0.011 0.000 2.291 250 Q HA -0.151 4.187 4.340 -0.003 0.000 0.206 250 Q C 1.995 177.986 176.000 -0.014 0.000 0.976 250 Q CA 1.039 56.836 55.803 -0.011 0.000 0.875 250 Q CB -0.021 28.711 28.738 -0.010 0.000 0.927 250 Q HN 0.486 nan 8.270 nan 0.000 0.450 251 M N -1.556 118.034 119.600 -0.017 0.000 2.561 251 M HA 0.108 4.587 4.480 -0.003 0.000 0.238 251 M C 1.061 177.347 176.300 -0.023 0.000 1.131 251 M CA 0.941 56.229 55.300 -0.021 0.000 1.046 251 M CB 0.565 33.151 32.600 -0.025 0.000 1.532 251 M HN 0.429 nan 8.290 nan 0.000 0.497 252 G N 0.335 109.123 108.800 -0.020 0.000 2.179 252 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.220 252 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.220 252 G C 0.159 175.045 174.900 -0.023 0.000 0.990 252 G CA -0.097 44.991 45.100 -0.020 0.000 0.646 252 G HN 0.295 nan 8.290 nan 0.000 0.517 253 V N 1.926 121.824 119.914 -0.026 0.000 2.655 253 V HA 0.429 4.548 4.120 -0.003 0.000 0.300 253 V C 1.453 177.534 176.094 -0.021 0.000 1.044 253 V CA 1.293 63.575 62.300 -0.030 0.000 1.095 253 V CB 1.532 33.335 31.823 -0.032 0.000 0.952 253 V HN 0.996 nan 8.190 nan 0.000 0.485 254 S N 2.349 118.037 115.700 -0.019 0.000 2.749 254 S HA 0.342 4.810 4.470 -0.003 0.000 0.246 254 S C -0.237 174.359 174.600 -0.007 0.000 1.023 254 S CA 0.008 58.203 58.200 -0.009 0.000 1.012 254 S CB 0.742 63.941 63.200 -0.000 0.000 0.942 254 S HN 0.994 nan 8.310 nan 0.000 0.531 255 V N -0.013 119.890 119.914 -0.018 0.000 2.668 255 V HA 0.906 5.024 4.120 -0.003 0.000 0.304 255 V C -0.917 175.161 176.094 -0.027 0.000 1.071 255 V CA -0.403 61.886 62.300 -0.020 0.000 0.894 255 V CB 1.635 33.445 31.823 -0.022 0.000 1.008 255 V HN 0.644 nan 8.190 nan 0.000 0.425 256 V N 2.721 122.619 119.914 -0.026 0.000 2.789 256 V HA 0.792 4.910 4.120 -0.003 0.000 0.311 256 V C -1.081 174.986 176.094 -0.044 0.000 1.073 256 V CA -0.383 61.900 62.300 -0.029 0.000 0.921 256 V CB 2.181 33.990 31.823 -0.023 0.000 1.009 256 V HN 0.924 nan 8.190 nan 0.000 0.426 257 D N 3.373 123.732 120.400 -0.068 0.000 2.225 257 D HA 0.789 5.427 4.640 -0.003 0.000 0.249 257 D C -0.009 176.164 176.300 -0.212 0.000 1.052 257 D CA 0.295 54.216 54.000 -0.132 0.000 0.909 257 D CB 1.764 42.466 40.800 -0.163 0.000 1.186 257 D HN 1.164 nan 8.370 nan 0.000 0.431 258 S N -0.629 114.970 115.700 -0.169 0.000 2.567 258 S HA 0.587 5.055 4.470 -0.003 0.000 0.270 258 S C -1.004 173.535 174.600 -0.101 0.000 1.152 258 S CA -0.983 57.130 58.200 -0.145 0.000 0.835 258 S CB 1.718 64.868 63.200 -0.083 0.000 1.115 258 S HN 0.197 nan 8.310 nan 0.000 0.459 259 S N 0.902 116.548 115.700 -0.089 0.000 2.501 259 S HA 0.612 5.080 4.470 -0.003 0.000 0.301 259 S C 1.219 175.796 174.600 -0.040 0.000 1.096 259 S CA -0.389 57.777 58.200 -0.055 0.000 1.063 259 S CB 0.793 63.955 63.200 -0.064 0.000 1.042 259 S HN 1.025 nan 8.310 nan 0.000 0.494 260 V N 4.029 123.931 119.914 -0.021 0.000 2.307 260 V HA -0.272 3.846 4.120 -0.003 0.000 0.236 260 V C 2.047 178.130 176.094 -0.018 0.000 0.980 260 V CA 2.289 64.583 62.300 -0.011 0.000 1.041 260 V CB -1.344 30.483 31.823 0.006 0.000 0.692 260 V HN 1.066 nan 8.190 nan 0.000 0.510 261 A N 0.204 123.013 122.820 -0.019 0.000 2.929 261 A HA 0.511 4.829 4.320 -0.003 0.000 0.279 261 A C 1.486 179.048 177.584 -0.037 0.000 1.418 261 A CA 0.683 52.705 52.037 -0.025 0.000 1.035 261 A CB -0.940 18.047 19.000 -0.023 0.000 1.047 261 A HN 2.038 nan 8.150 nan 0.000 0.609 262 G N -0.445 108.329 108.800 -0.044 0.000 2.198 262 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.260 262 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.260 262 G C 0.177 175.039 174.900 -0.063 0.000 1.025 262 G CA 0.325 45.391 45.100 -0.057 0.000 0.769 262 G HN 0.550 nan 8.290 nan 0.000 0.507 263 L N -0.243 120.947 121.223 -0.055 0.000 2.506 263 L HA 0.444 4.782 4.340 -0.003 0.000 0.281 263 L C 1.471 178.301 176.870 -0.066 0.000 1.228 263 L CA 1.434 56.243 54.840 -0.052 0.000 0.850 263 L CB 0.500 42.537 42.059 -0.037 0.000 1.110 263 L HN 1.223 nan 8.230 nan 0.000 0.496 264 G N 1.314 110.080 108.800 -0.056 0.000 2.447 264 G HA2 0.342 4.300 3.960 -0.003 0.000 0.220 264 G HA3 0.342 4.300 3.960 -0.003 0.000 0.220 264 G C -0.502 174.364 174.900 -0.056 0.000 1.261 264 G CA -0.450 44.615 45.100 -0.058 0.000 1.000 264 G HN 1.224 nan 8.290 nan 0.000 0.515 265 G N -2.447 106.328 108.800 -0.042 0.000 2.361 265 G HA2 0.634 4.592 3.960 -0.003 0.000 0.299 265 G HA3 0.634 4.592 3.960 -0.003 0.000 0.299 265 G C -0.267 174.677 174.900 0.073 0.000 1.544 265 G CA 0.524 45.620 45.100 -0.006 0.000 0.860 265 G HN 2.443 nan 8.290 nan 0.000 0.610 266 C N 0.412 119.791 119.300 0.131 0.000 2.285 266 C HA 0.716 5.174 4.460 -0.003 0.000 0.335 266 C C -0.997 174.078 174.990 0.142 0.000 1.267 266 C CA -1.746 57.406 59.018 0.224 0.000 1.762 266 C CB 1.464 29.372 27.740 0.280 0.000 2.365 266 C HN 0.493 nan 8.230 nan 0.000 0.527 267 P HA -0.030 nan 4.420 nan 0.000 0.230 267 P C 0.092 177.263 177.300 -0.215 0.000 1.158 267 P CA 1.084 64.116 63.100 -0.113 0.000 0.769 267 P CB -0.169 31.382 31.700 -0.248 0.000 0.807 268 Y N -0.771 119.536 120.300 0.011 0.000 2.718 268 Y HA 0.578 5.125 4.550 -0.004 0.000 0.322 268 Y C 0.977 176.874 175.900 -0.005 0.000 1.122 268 Y CA -0.495 57.594 58.100 -0.017 0.000 1.348 268 Y CB -0.375 38.045 38.460 -0.066 0.000 1.174 268 Y HN -0.110 nan 8.280 nan 0.000 0.523 269 A N -1.191 121.688 122.820 0.098 0.000 2.540 269 A HA 0.503 4.821 4.320 -0.003 0.000 0.291 269 A C -0.661 176.930 177.584 0.012 0.000 1.083 269 A CA -1.099 50.974 52.037 0.060 0.000 0.650 269 A CB 0.858 19.896 19.000 0.063 0.000 1.292 269 A HN -0.030 nan 8.150 nan 0.000 0.435 270 Q N -0.142 119.652 119.800 -0.010 0.000 3.220 270 Q HA 0.145 4.483 4.340 -0.003 0.000 0.191 270 Q C 0.982 176.963 176.000 -0.032 0.000 1.184 270 Q CA 0.802 56.590 55.803 -0.024 0.000 1.277 270 Q CB -0.283 28.433 28.738 -0.038 0.000 1.373 270 Q HN 1.165 nan 8.270 nan 0.000 0.715 271 G N -0.472 108.307 108.800 -0.035 0.000 3.343 271 G HA2 0.438 4.396 3.960 -0.003 0.000 0.264 271 G HA3 0.438 4.396 3.960 -0.003 0.000 0.264 271 G C -0.519 174.353 174.900 -0.047 0.000 0.884 271 G CA 0.298 45.377 45.100 -0.036 0.000 1.916 271 G HN 0.521 nan 8.290 nan 0.000 0.618 272 A N 1.178 123.964 122.820 -0.057 0.000 2.386 272 A HA 0.863 5.181 4.320 -0.003 0.000 0.308 272 A C 0.677 178.227 177.584 -0.058 0.000 1.128 272 A CA -0.208 51.784 52.037 -0.075 0.000 0.789 272 A CB 0.933 19.855 19.000 -0.130 0.000 1.325 272 A HN 1.111 nan 8.150 nan 0.000 0.437 273 S N -0.284 115.380 115.700 -0.060 0.000 2.553 273 S HA 0.388 4.856 4.470 -0.003 0.000 0.271 273 S C 0.809 175.385 174.600 -0.041 0.000 1.362 273 S CA 0.197 58.367 58.200 -0.050 0.000 1.010 273 S CB 0.426 63.598 63.200 -0.047 0.000 0.865 273 S HN 1.642 nan 8.310 nan 0.000 0.543 274 G N 0.923 109.680 108.800 -0.073 0.000 2.667 274 G HA2 0.283 4.241 3.960 -0.003 0.000 0.209 274 G HA3 0.283 4.241 3.960 -0.003 0.000 0.209 274 G C -0.179 174.553 174.900 -0.280 0.000 1.963 274 G CA -0.660 44.350 45.100 -0.150 0.000 0.728 274 G HN 0.681 nan 8.290 nan 0.000 0.807 275 N N 0.856 119.333 118.700 -0.370 0.000 2.453 275 N HA 0.134 4.872 4.740 -0.003 0.000 0.253 275 N C -0.127 175.305 175.510 -0.129 0.000 1.252 275 N CA -0.359 52.512 53.050 -0.298 0.000 0.917 275 N CB 1.616 39.964 38.487 -0.231 0.000 1.117 275 N HN 0.252 nan 8.380 nan 0.000 0.442 276 L N 1.402 122.575 121.223 -0.083 0.000 2.490 276 L HA 0.149 4.487 4.340 -0.003 0.000 0.274 276 L C 0.088 176.923 176.870 -0.059 0.000 1.201 276 L CA -0.218 54.595 54.840 -0.045 0.000 0.869 276 L CB -0.013 42.027 42.059 -0.031 0.000 1.123 276 L HN 0.585 nan 8.230 nan 0.000 0.484 277 A N 3.816 126.612 122.820 -0.041 0.000 2.354 277 A HA 0.370 4.688 4.320 -0.003 0.000 0.281 277 A C 1.242 178.810 177.584 -0.027 0.000 1.174 277 A CA 0.203 52.218 52.037 -0.037 0.000 0.828 277 A CB -0.065 18.916 19.000 -0.032 0.000 1.099 277 A HN 0.973 nan 8.150 nan 0.000 0.516 278 T N 2.291 116.827 114.554 -0.029 0.000 2.699 278 T HA -0.173 4.175 4.350 -0.003 0.000 0.268 278 T C 1.527 176.225 174.700 -0.004 0.000 1.036 278 T CA 2.441 64.528 62.100 -0.022 0.000 1.147 278 T CB -0.194 68.659 68.868 -0.024 0.000 0.862 278 T HN 0.831 nan 8.240 nan 0.000 0.446 279 E N 1.100 121.300 120.200 -0.001 0.000 2.153 279 E HA -0.094 4.254 4.350 -0.003 0.000 0.194 279 E C 1.985 178.610 176.600 0.041 0.000 0.988 279 E CA 1.025 57.434 56.400 0.016 0.000 0.811 279 E CB -0.186 29.515 29.700 0.002 0.000 0.746 279 E HN 0.432 nan 8.360 nan 0.000 0.466 280 D N -0.088 120.324 120.400 0.021 0.000 2.183 280 D HA -0.084 4.554 4.640 -0.003 0.000 0.203 280 D C 1.831 178.179 176.300 0.081 0.000 0.969 280 D CA 0.433 54.456 54.000 0.038 0.000 0.842 280 D CB -0.084 40.717 40.800 0.002 0.000 0.957 280 D HN 0.120 nan 8.370 nan 0.000 0.484 281 L N 0.855 122.104 121.223 0.044 0.000 2.109 281 L HA -0.065 4.274 4.340 -0.003 0.000 0.207 281 L C 2.195 179.086 176.870 0.035 0.000 1.086 281 L CA 1.078 55.937 54.840 0.033 0.000 0.760 281 L CB -0.446 41.614 42.059 0.002 0.000 0.910 281 L HN 0.017 nan 8.230 nan 0.000 0.437 282 V N -1.839 118.096 119.914 0.036 0.000 2.548 282 V HA -0.243 3.875 4.120 -0.003 0.000 0.249 282 V C 2.370 178.484 176.094 0.033 0.000 1.055 282 V CA 1.673 63.982 62.300 0.014 0.000 1.065 282 V CB -1.379 30.444 31.823 -0.001 0.000 0.681 282 V HN 0.596 nan 8.190 nan 0.000 0.462 283 Y N 0.754 121.039 120.300 -0.026 0.000 2.181 283 Y HA -0.215 4.333 4.550 -0.003 0.000 0.288 283 Y C 2.602 178.492 175.900 -0.017 0.000 1.146 283 Y CA 2.766 60.854 58.100 -0.020 0.000 1.164 283 Y CB -0.141 38.309 38.460 -0.016 0.000 0.982 283 Y HN 0.318 nan 8.280 nan 0.000 0.515 284 M N -0.715 118.933 119.600 0.081 0.000 2.099 284 M HA -0.189 4.289 4.480 -0.003 0.000 0.262 284 M C 1.888 178.150 176.300 -0.063 0.000 1.067 284 M CA 1.810 57.115 55.300 0.008 0.000 1.124 284 M CB -0.254 32.378 32.600 0.053 0.000 1.353 284 M HN 0.389 nan 8.290 nan 0.000 0.410 285 L N -0.046 121.150 121.223 -0.046 0.000 2.017 285 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 285 L C 2.325 179.144 176.870 -0.085 0.000 1.073 285 L CA 1.585 56.393 54.840 -0.053 0.000 0.745 285 L CB -0.904 41.130 42.059 -0.041 0.000 0.894 285 L HN 0.371 nan 8.230 nan 0.000 0.432 286 E N 0.089 120.218 120.200 -0.118 0.000 2.118 286 E HA -0.198 4.150 4.350 -0.003 0.000 0.195 286 E C 2.192 178.688 176.600 -0.173 0.000 0.992 286 E CA 1.088 57.404 56.400 -0.140 0.000 0.804 286 E CB -0.314 29.292 29.700 -0.157 0.000 0.741 286 E HN 0.585 nan 8.360 nan 0.000 0.458 287 G N 1.218 109.866 108.800 -0.255 0.000 2.418 287 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.217 287 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.217 287 G C 1.370 176.197 174.900 -0.121 0.000 1.158 287 G CA 0.276 45.236 45.100 -0.234 0.000 0.771 287 G HN 0.110 nan 8.290 nan 0.000 0.545 288 L N 1.112 122.281 121.223 -0.090 0.000 2.610 288 L HA 0.160 4.498 4.340 -0.003 0.000 0.232 288 L C 2.161 179.007 176.870 -0.040 0.000 1.149 288 L CA 1.209 56.018 54.840 -0.052 0.000 0.872 288 L CB -1.198 40.839 42.059 -0.036 0.000 0.992 288 L HN 0.470 nan 8.230 nan 0.000 0.447 289 G N 0.734 109.505 108.800 -0.049 0.000 2.160 289 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.251 289 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.251 289 G C 0.417 175.314 174.900 -0.005 0.000 1.008 289 G CA 0.115 45.199 45.100 -0.027 0.000 0.724 289 G HN 0.377 nan 8.290 nan 0.000 0.514 290 I N 0.613 121.176 120.570 -0.010 0.000 2.342 290 I HA 0.257 4.425 4.170 -0.003 0.000 0.291 290 I C 0.917 177.051 176.117 0.030 0.000 1.010 290 I CA -1.032 60.277 61.300 0.016 0.000 1.308 290 I CB 0.872 38.872 38.000 0.001 0.000 1.400 290 I HN 0.272 nan 8.210 nan 0.000 0.488 291 H N 4.789 123.846 119.070 -0.020 0.000 2.886 291 H HA 0.068 4.622 4.556 -0.003 0.000 0.329 291 H C 0.879 176.197 175.328 -0.015 0.000 1.044 291 H CA 0.630 56.667 56.048 -0.017 0.000 1.456 291 H CB 0.934 30.689 29.762 -0.012 0.000 1.464 291 H HN 0.727 nan 8.280 nan 0.000 0.573 292 T N 0.316 114.545 114.554 -0.542 0.000 2.980 292 T HA 0.203 4.551 4.350 -0.003 0.000 0.252 292 T C 1.600 176.028 174.700 -0.452 0.000 0.962 292 T CA 0.374 62.270 62.100 -0.340 0.000 0.932 292 T CB -0.133 68.626 68.868 -0.181 0.000 1.188 292 T HN 0.924 nan 8.240 nan 0.000 0.500 293 G N 1.279 109.648 108.800 -0.719 0.000 2.148 293 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.254 293 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.254 293 G C 0.022 174.824 174.900 -0.162 0.000 0.981 293 G CA 0.165 45.040 45.100 -0.375 0.000 0.670 293 G HN 0.846 nan 8.290 nan 0.000 0.528 294 V N 1.060 120.879 119.914 -0.158 0.000 2.481 294 V HA 0.453 4.571 4.120 -0.003 0.000 0.286 294 V C 0.501 176.557 176.094 -0.063 0.000 1.042 294 V CA -1.039 61.207 62.300 -0.090 0.000 0.928 294 V CB 1.816 33.593 31.823 -0.077 0.000 0.986 294 V HN 0.374 nan 8.190 nan 0.000 0.462 295 N N 3.499 122.175 118.700 -0.040 0.000 2.437 295 N HA 0.103 4.841 4.740 -0.003 0.000 0.243 295 N C 0.659 176.162 175.510 -0.012 0.000 1.041 295 N CA -0.414 52.623 53.050 -0.021 0.000 0.940 295 N CB 1.379 39.860 38.487 -0.011 0.000 1.133 295 N HN 0.639 nan 8.380 nan 0.000 0.506 296 L N 4.677 125.899 121.223 -0.002 0.000 2.042 296 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 296 L C 2.355 179.234 176.870 0.016 0.000 1.076 296 L CA 1.922 56.771 54.840 0.015 0.000 0.749 296 L CB -0.619 41.465 42.059 0.041 0.000 0.893 296 L HN 0.702 nan 8.230 nan 0.000 0.432 297 Q N -0.762 119.047 119.800 0.016 0.000 2.084 297 Q HA -0.247 4.091 4.340 -0.003 0.000 0.202 297 Q C 2.137 178.144 176.000 0.011 0.000 0.978 297 Q CA 1.813 57.625 55.803 0.015 0.000 0.844 297 Q CB -0.009 28.738 28.738 0.015 0.000 0.898 297 Q HN 0.517 nan 8.270 nan 0.000 0.426 298 K N 0.130 120.533 120.400 0.005 0.000 2.217 298 K HA -0.042 4.276 4.320 -0.003 0.000 0.202 298 K C 2.066 178.666 176.600 -0.001 0.000 1.051 298 K CA 0.486 56.773 56.287 -0.000 0.000 0.952 298 K CB 0.015 32.510 32.500 -0.008 0.000 0.736 298 K HN 0.280 nan 8.250 nan 0.000 0.453 299 L N 1.002 122.224 121.223 -0.002 0.000 2.056 299 L HA -0.154 4.184 4.340 -0.003 0.000 0.207 299 L C 2.011 178.889 176.870 0.013 0.000 1.078 299 L CA 1.150 55.989 54.840 0.000 0.000 0.749 299 L CB -0.073 41.984 42.059 -0.003 0.000 0.901 299 L HN 0.218 nan 8.230 nan 0.000 0.433 300 L N -0.583 120.648 121.223 0.014 0.000 2.093 300 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 300 L C 2.438 179.327 176.870 0.031 0.000 1.085 300 L CA 1.133 55.983 54.840 0.018 0.000 0.755 300 L CB -0.401 41.665 42.059 0.012 0.000 0.904 300 L HN 0.281 nan 8.230 nan 0.000 0.435 301 E N 0.156 120.376 120.200 0.032 0.000 2.051 301 E HA -0.245 4.103 4.350 -0.003 0.000 0.192 301 E C 2.319 178.972 176.600 0.088 0.000 0.991 301 E CA 1.237 57.666 56.400 0.048 0.000 0.799 301 E CB -0.173 29.543 29.700 0.026 0.000 0.748 301 E HN 0.511 nan 8.360 nan 0.000 0.449 302 A N 1.134 123.996 122.820 0.071 0.000 1.902 302 A HA -0.119 4.199 4.320 -0.003 0.000 0.217 302 A C 2.432 180.104 177.584 0.146 0.000 1.181 302 A CA 1.790 53.897 52.037 0.117 0.000 0.623 302 A CB -1.188 17.847 19.000 0.059 0.000 0.818 302 A HN 0.373 nan 8.150 nan 0.000 0.443 303 G N -0.074 108.771 108.800 0.076 0.000 2.421 303 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.216 303 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.216 303 G C 1.497 176.422 174.900 0.042 0.000 1.171 303 G CA 1.381 46.508 45.100 0.046 0.000 0.775 303 G HN 0.637 nan 8.290 nan 0.000 0.543 304 N N -0.258 118.476 118.700 0.057 0.000 2.120 304 N HA -0.135 4.603 4.740 -0.003 0.000 0.188 304 N C 1.855 177.401 175.510 0.060 0.000 1.024 304 N CA 1.309 54.386 53.050 0.045 0.000 0.852 304 N CB -0.352 38.167 38.487 0.054 0.000 1.003 304 N HN 0.247 nan 8.380 nan 0.000 0.424 305 F N 0.680 120.625 119.950 -0.007 0.000 2.069 305 F HA -0.137 4.388 4.527 -0.003 0.000 0.298 305 F C 2.031 177.828 175.800 -0.005 0.000 1.113 305 F CA 1.205 59.203 58.000 -0.004 0.000 1.214 305 F CB -0.769 38.230 39.000 -0.002 0.000 0.978 305 F HN 0.152 nan 8.300 nan 0.000 0.474 306 I N 0.000 120.413 120.570 -0.261 0.000 2.315 306 I HA -0.226 3.942 4.170 -0.003 0.000 0.248 306 I C 2.324 178.292 176.117 -0.248 0.000 1.117 306 I CA 1.259 62.348 61.300 -0.350 0.000 1.404 306 I CB -0.921 37.022 38.000 -0.094 0.000 1.071 306 I HN 0.336 nan 8.210 nan 0.000 0.419 307 C N 0.098 119.311 119.300 -0.144 0.000 2.425 307 C HA -0.160 4.298 4.460 -0.003 0.000 0.277 307 C C 2.683 177.597 174.990 -0.127 0.000 1.280 307 C CA 0.825 59.779 59.018 -0.107 0.000 1.744 307 C CB -1.188 26.514 27.740 -0.064 0.000 1.989 307 C HN 0.548 nan 8.230 nan 0.000 0.491 308 Q N 0.449 120.156 119.800 -0.155 0.000 2.046 308 Q HA -0.123 4.215 4.340 -0.003 0.000 0.200 308 Q C 2.548 178.440 176.000 -0.180 0.000 0.975 308 Q CA 1.690 57.410 55.803 -0.139 0.000 0.836 308 Q CB -0.325 28.346 28.738 -0.111 0.000 0.896 308 Q HN 0.739 nan 8.270 nan 0.000 0.428 309 A N 0.394 123.029 122.820 -0.308 0.000 1.972 309 A HA -0.148 4.170 4.320 -0.003 0.000 0.219 309 A C 1.835 179.315 177.584 -0.173 0.000 1.169 309 A CA 1.047 52.915 52.037 -0.282 0.000 0.635 309 A CB -0.255 18.473 19.000 -0.454 0.000 0.810 309 A HN 0.264 nan 8.150 nan 0.000 0.446 310 L N -0.379 120.748 121.223 -0.160 0.000 2.558 310 L HA 0.135 4.473 4.340 -0.003 0.000 0.225 310 L C 0.941 177.763 176.870 -0.080 0.000 1.128 310 L CA 0.924 55.701 54.840 -0.105 0.000 0.868 310 L CB -1.084 40.918 42.059 -0.096 0.000 1.006 310 L HN 0.687 nan 8.230 nan 0.000 0.454 311 N N 0.211 118.861 118.700 -0.084 0.000 2.740 311 N HA -0.254 4.484 4.740 -0.003 0.000 0.248 311 N C -0.099 175.380 175.510 -0.053 0.000 1.062 311 N CA 0.556 53.568 53.050 -0.062 0.000 0.704 311 N CB -0.270 38.187 38.487 -0.050 0.000 0.968 311 N HN 0.497 nan 8.380 nan 0.000 0.547 312 R N -0.914 119.552 120.500 -0.057 0.000 2.930 312 R HA 0.600 4.938 4.340 -0.003 0.000 0.257 312 R C -1.138 175.135 176.300 -0.045 0.000 1.107 312 R CA -1.042 55.029 56.100 -0.048 0.000 0.999 312 R CB 0.494 30.765 30.300 -0.049 0.000 1.209 312 R HN -0.152 nan 8.270 nan 0.000 0.486 313 K N 0.564 120.940 120.400 -0.039 0.000 2.159 313 K HA 0.269 4.587 4.320 -0.003 0.000 0.266 313 K C -0.406 176.171 176.600 -0.037 0.000 0.975 313 K CA -0.605 55.660 56.287 -0.035 0.000 0.865 313 K CB 1.968 34.449 32.500 -0.032 0.000 1.087 313 K HN 0.745 nan 8.250 nan 0.000 0.446 314 T N 0.353 114.886 114.554 -0.034 0.000 2.903 314 T HA 0.024 4.372 4.350 -0.003 0.000 0.314 314 T C 0.744 175.422 174.700 -0.036 0.000 1.078 314 T CA 0.282 62.362 62.100 -0.034 0.000 1.114 314 T CB 0.297 69.148 68.868 -0.029 0.000 0.987 314 T HN 0.451 nan 8.240 nan 0.000 0.548 315 S N 2.246 117.924 115.700 -0.037 0.000 2.557 315 S HA 0.217 4.685 4.470 -0.003 0.000 0.223 315 S C 0.482 175.059 174.600 -0.039 0.000 0.969 315 S CA -0.396 57.781 58.200 -0.039 0.000 0.927 315 S CB 0.265 63.440 63.200 -0.042 0.000 0.806 315 S HN 0.689 nan 8.310 nan 0.000 0.489 316 S N 1.929 117.606 115.700 -0.039 0.000 2.465 316 S HA 0.253 4.722 4.470 -0.003 0.000 0.279 316 S C 1.215 175.783 174.600 -0.053 0.000 1.201 316 S CA -0.599 57.576 58.200 -0.042 0.000 1.053 316 S CB 0.329 63.507 63.200 -0.036 0.000 0.953 316 S HN 0.094 nan 8.310 nan 0.000 0.488 317 K N 3.812 124.174 120.400 -0.063 0.000 2.057 317 K HA -0.039 4.279 4.320 -0.003 0.000 0.206 317 K C 2.038 178.570 176.600 -0.112 0.000 1.050 317 K CA 1.011 57.250 56.287 -0.079 0.000 0.935 317 K CB -0.789 31.662 32.500 -0.082 0.000 0.715 317 K HN 0.564 nan 8.250 nan 0.000 0.439 318 V N 1.804 121.632 119.914 -0.143 0.000 2.392 318 V HA -0.271 3.847 4.120 -0.003 0.000 0.249 318 V C 2.490 178.516 176.094 -0.114 0.000 1.059 318 V CA 1.992 64.177 62.300 -0.192 0.000 1.051 318 V CB -0.833 30.876 31.823 -0.190 0.000 0.658 318 V HN 0.291 nan 8.190 nan 0.000 0.455 319 A N -0.640 122.136 122.820 -0.072 0.000 1.877 319 A HA -0.293 4.025 4.320 -0.003 0.000 0.216 319 A C 2.167 179.723 177.584 -0.047 0.000 1.186 319 A CA 1.951 53.960 52.037 -0.046 0.000 0.620 319 A CB -0.507 18.474 19.000 -0.033 0.000 0.822 319 A HN 0.628 nan 8.150 nan 0.000 0.443 320 Q N -0.814 118.954 119.800 -0.053 0.000 2.226 320 Q HA -0.039 4.299 4.340 -0.003 0.000 0.204 320 Q C 2.200 178.169 176.000 -0.051 0.000 0.975 320 Q CA 1.205 56.980 55.803 -0.047 0.000 0.866 320 Q CB -0.300 28.411 28.738 -0.046 0.000 0.915 320 Q HN 0.700 nan 8.270 nan 0.000 0.440 321 A N 0.061 122.839 122.820 -0.071 0.000 1.984 321 A HA -0.033 4.285 4.320 -0.003 0.000 0.214 321 A C 2.079 179.628 177.584 -0.057 0.000 1.173 321 A CA 1.011 53.004 52.037 -0.073 0.000 0.673 321 A CB -0.193 18.739 19.000 -0.113 0.000 0.830 321 A HN 0.212 nan 8.150 nan 0.000 0.453 322 T N -1.724 112.797 114.554 -0.055 0.000 2.942 322 T HA 0.150 4.498 4.350 -0.003 0.000 0.265 322 T C 0.474 175.162 174.700 -0.019 0.000 1.062 322 T CA 1.223 63.304 62.100 -0.032 0.000 1.139 322 T CB -0.492 68.362 68.868 -0.024 0.000 0.883 322 T HN 0.586 nan 8.240 nan 0.000 0.468 323 C N 0.000 119.287 119.300 -0.021 0.000 2.653 323 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 323 C CA 0.000 59.010 59.018 -0.014 0.000 1.963 323 C CB 0.000 27.736 27.740 -0.006 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568