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 3jxa_1_B DATA FIRST_RESID 22 DATA SEQUENCE PGSGPVFVQE PSHVMFPLDS EEKKVKLScE VKGNPKPHIR WKLNGTDVDI DATA SEQUENCE GMDFRYSVVD GSLLINNPNK TQDAGTYQcI ATNSFGTIVS REAKLQFAYL DATA SEQUENCE ENFKTRTRST VSVRRGQGMV LLcGPPPHSG ELSYAWIFNE YPSYQDNRRF DATA SEQUENCE VSQETGNLYI AKVEKSDVGN YTcVVTNTVT NHKVLGPPTP LILRNDGVMG DATA SEQUENCE EYEPKIEVQF PETVPAEKGT TVKLEcFALG NPVPTILWRR ADGKPIARKA DATA SEQUENCE RRHKSNGILE IPNFQQEDAG SYEcVAENSR GKNVAKGQLT FYAQPNWVQI DATA SEQUENCE INDIHVAMEE SVFWEcKANG RPKPTYRWLK NGDPLLTRDR IQIEQGTLNI DATA SEQUENCE TIVNLSDAGM YQcVAENKHG VIFSSAELSV IAE 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.292 177.300 -0.013 0.000 1.155 22 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 22 P CB 0.000 31.709 31.700 0.016 0.000 0.726 23 G N 0.469 109.292 108.800 0.039 0.000 2.415 23 G HA2 0.546 4.471 3.960 -0.058 0.000 0.269 23 G HA3 0.546 4.471 3.960 -0.058 0.000 0.269 23 G C -0.476 174.199 174.900 -0.376 0.000 1.209 23 G CA -0.003 45.157 45.100 0.100 0.000 0.835 23 G HN 0.090 nan 8.290 nan 0.000 0.534 24 S N -0.018 115.487 115.700 -0.325 0.000 2.557 24 S HA 0.679 5.114 4.470 -0.058 0.000 0.291 24 S C 0.703 175.114 174.600 -0.315 0.000 1.116 24 S CA -0.283 57.642 58.200 -0.460 0.000 0.992 24 S CB 1.821 64.882 63.200 -0.232 0.000 1.028 24 S HN 1.001 nan 8.310 nan 0.000 0.484 25 G N 2.394 110.974 108.800 -0.367 0.000 2.744 25 G HA2 0.367 4.292 3.960 -0.058 0.000 0.257 25 G HA3 0.367 4.292 3.960 -0.058 0.000 0.257 25 G C -2.906 171.944 174.900 -0.084 0.000 1.244 25 G CA -0.981 44.085 45.100 -0.058 0.000 0.916 25 G HN 0.407 nan 8.290 nan 0.000 0.564 26 P HA 0.326 nan 4.420 nan 0.000 0.271 26 P C -0.660 176.491 177.300 -0.248 0.000 1.216 26 P CA -0.216 62.763 63.100 -0.203 0.000 0.776 26 P CB 1.268 32.805 31.700 -0.271 0.000 0.881 27 V N 4.161 123.911 119.914 -0.273 0.000 2.612 27 V HA 0.298 4.383 4.120 -0.058 0.000 0.301 27 V C -0.393 175.567 176.094 -0.223 0.000 1.059 27 V CA -0.500 61.666 62.300 -0.223 0.000 0.886 27 V CB 1.259 33.017 31.823 -0.109 0.000 1.007 27 V HN 0.381 nan 8.190 nan 0.000 0.426 28 F N 3.350 123.268 119.950 -0.053 0.000 2.543 28 F HA 0.175 4.667 4.527 -0.058 0.000 0.375 28 F C 1.330 177.110 175.800 -0.035 0.000 1.075 28 F CA 0.245 58.213 58.000 -0.053 0.000 1.225 28 F CB 1.227 40.190 39.000 -0.061 0.000 1.099 28 F HN 0.304 nan 8.300 nan 0.000 0.561 29 V N 1.865 121.876 119.914 0.163 0.000 2.426 29 V HA -0.053 4.032 4.120 -0.058 0.000 0.242 29 V C 0.371 176.521 176.094 0.094 0.000 1.036 29 V CA 1.076 63.432 62.300 0.094 0.000 1.044 29 V CB -0.104 31.753 31.823 0.057 0.000 0.688 29 V HN 0.700 nan 8.190 nan 0.000 0.462 30 Q N 0.311 120.175 119.800 0.107 0.000 2.285 30 Q HA 0.350 4.655 4.340 -0.058 0.000 0.269 30 Q C -1.163 174.845 176.000 0.013 0.000 1.030 30 Q CA -0.304 55.532 55.803 0.056 0.000 0.788 30 Q CB 2.419 31.185 28.738 0.046 0.000 1.266 30 Q HN 0.527 nan 8.270 nan 0.000 0.438 31 E N 3.007 123.157 120.200 -0.083 0.000 2.232 31 E HA 0.425 4.740 4.350 -0.058 0.000 0.265 31 E C -2.432 174.085 176.600 -0.139 0.000 1.001 31 E CA -2.187 54.064 56.400 -0.247 0.000 0.870 31 E CB 1.227 30.704 29.700 -0.373 0.000 1.175 31 E HN 0.404 nan 8.360 nan 0.000 0.407 32 P HA 0.004 nan 4.420 nan 0.000 0.263 32 P C -1.243 176.001 177.300 -0.093 0.000 1.195 32 P CA 0.415 63.491 63.100 -0.041 0.000 0.762 32 P CB 0.552 32.253 31.700 0.001 0.000 0.799 33 S N 2.386 118.050 115.700 -0.061 0.000 2.537 33 S HA 0.323 4.759 4.470 -0.058 0.000 0.301 33 S C -0.215 174.346 174.600 -0.065 0.000 1.092 33 S CA -0.748 57.422 58.200 -0.049 0.000 1.048 33 S CB 0.477 63.684 63.200 0.012 0.000 1.053 33 S HN 0.436 nan 8.310 nan 0.000 0.501 34 H N 0.899 119.966 119.070 -0.005 0.000 3.064 34 H HA 0.144 4.665 4.556 -0.058 0.000 0.329 34 H C -0.530 174.780 175.328 -0.030 0.000 1.020 34 H CA 0.398 56.441 56.048 -0.008 0.000 1.402 34 H CB 0.218 29.979 29.762 -0.001 0.000 1.379 34 H HN 0.185 nan 8.280 nan 0.000 0.594 35 V N 5.490 125.431 119.914 0.045 0.000 2.588 35 V HA 0.186 4.271 4.120 -0.058 0.000 0.304 35 V C 0.051 176.124 176.094 -0.036 0.000 1.042 35 V CA -0.695 61.596 62.300 -0.016 0.000 0.877 35 V CB 2.148 33.919 31.823 -0.086 0.000 0.996 35 V HN 0.679 nan 8.190 nan 0.000 0.425 36 M N 5.538 125.125 119.600 -0.021 0.000 2.114 36 M HA 0.572 5.017 4.480 -0.058 0.000 0.332 36 M C -1.579 174.712 176.300 -0.016 0.000 1.014 36 M CA -0.549 54.729 55.300 -0.036 0.000 0.956 36 M CB 1.072 33.663 32.600 -0.014 0.000 1.551 36 M HN 0.673 nan 8.290 nan 0.000 0.427 37 F N 7.675 127.485 119.950 -0.234 0.000 2.420 37 F HA 0.664 5.159 4.527 -0.053 0.000 0.342 37 F C -2.346 173.443 175.800 -0.019 0.000 1.113 37 F CA -2.259 55.638 58.000 -0.173 0.000 1.059 37 F CB 1.346 40.165 39.000 -0.302 0.000 1.128 37 F HN 0.401 nan 8.300 nan 0.000 0.475 38 P HA 0.087 nan 4.420 nan 0.000 0.269 38 P C 0.931 178.017 177.300 -0.357 0.000 1.252 38 P CA 0.291 63.120 63.100 -0.452 0.000 0.780 38 P CB 0.693 32.098 31.700 -0.492 0.000 0.829 39 L N 2.310 123.589 121.223 0.092 0.000 2.083 39 L HA -0.108 4.197 4.340 -0.058 0.000 0.209 39 L C 0.563 177.481 176.870 0.080 0.000 1.083 39 L CA 1.552 56.527 54.840 0.225 0.000 0.752 39 L CB 0.025 42.210 42.059 0.209 0.000 0.899 39 L HN 0.324 nan 8.230 nan 0.000 0.433 40 D N -0.024 120.374 120.400 -0.003 0.000 3.139 40 D HA 0.103 4.708 4.640 -0.058 0.000 0.268 40 D C -0.025 176.200 176.300 -0.125 0.000 1.322 40 D CA 0.139 54.106 54.000 -0.054 0.000 0.940 40 D CB 0.620 41.380 40.800 -0.066 0.000 1.050 40 D HN 0.043 nan 8.370 nan 0.000 0.503 41 S N -0.139 115.485 115.700 -0.127 0.000 2.747 41 S HA 0.234 4.669 4.470 -0.058 0.000 0.300 41 S C 1.204 175.767 174.600 -0.062 0.000 1.121 41 S CA -0.462 57.636 58.200 -0.171 0.000 0.995 41 S CB 1.981 64.957 63.200 -0.374 0.000 1.113 41 S HN 0.104 nan 8.310 nan 0.000 0.547 42 E N -0.103 120.064 120.200 -0.054 0.000 2.250 42 E HA 0.079 4.394 4.350 -0.058 0.000 0.192 42 E C -0.363 176.259 176.600 0.038 0.000 0.986 42 E CA 0.365 56.758 56.400 -0.011 0.000 0.849 42 E CB 0.128 29.814 29.700 -0.022 0.000 0.797 42 E HN 0.451 nan 8.360 nan 0.000 0.482 43 E N 1.537 121.780 120.200 0.071 0.000 2.259 43 E HA -0.018 4.297 4.350 -0.058 0.000 0.281 43 E C 0.700 177.448 176.600 0.247 0.000 1.037 43 E CA -0.120 56.366 56.400 0.143 0.000 0.854 43 E CB 0.898 30.697 29.700 0.164 0.000 1.051 43 E HN 0.001 nan 8.360 nan 0.000 0.409 44 K N 3.271 123.753 120.400 0.137 0.000 2.486 44 K HA -0.044 4.241 4.320 -0.058 0.000 0.194 44 K C -0.219 176.391 176.600 0.016 0.000 1.033 44 K CA 0.666 57.009 56.287 0.094 0.000 1.004 44 K CB -0.111 32.414 32.500 0.042 0.000 0.798 44 K HN 0.376 nan 8.250 nan 0.000 0.495 45 K N -0.357 120.054 120.400 0.018 0.000 2.426 45 K HA 0.544 4.829 4.320 -0.058 0.000 0.251 45 K C -1.241 175.270 176.600 -0.148 0.000 0.941 45 K CA -1.091 55.133 56.287 -0.104 0.000 0.808 45 K CB 2.547 35.015 32.500 -0.055 0.000 1.265 45 K HN -0.140 nan 8.250 nan 0.000 0.432 46 V N 1.143 120.866 119.914 -0.319 0.000 2.960 46 V HA 0.543 4.628 4.120 -0.058 0.000 0.315 46 V C -1.414 174.541 176.094 -0.232 0.000 1.087 46 V CA -0.796 61.342 62.300 -0.270 0.000 0.982 46 V CB 1.952 33.480 31.823 -0.492 0.000 1.039 46 V HN 0.893 nan 8.190 nan 0.000 0.437 47 K N 5.029 125.322 120.400 -0.179 0.000 2.345 47 K HA 0.591 4.876 4.320 -0.058 0.000 0.255 47 K C -1.816 174.646 176.600 -0.230 0.000 0.934 47 K CA -0.680 55.491 56.287 -0.194 0.000 0.801 47 K CB 1.635 34.071 32.500 -0.106 0.000 1.137 47 K HN 0.718 nan 8.250 nan 0.000 0.424 48 L N 3.175 124.192 121.223 -0.343 0.000 2.265 48 L HA 0.288 4.594 4.340 -0.058 0.000 0.289 48 L C -0.277 176.551 176.870 -0.070 0.000 1.033 48 L CA -0.503 54.152 54.840 -0.308 0.000 0.814 48 L CB 1.828 43.499 42.059 -0.647 0.000 1.203 48 L HN 0.604 nan 8.230 nan 0.000 0.423 49 S N 1.727 117.456 115.700 0.049 0.000 2.562 49 S HA 0.404 4.839 4.470 -0.058 0.000 0.275 49 S C -0.484 174.243 174.600 0.210 0.000 1.281 49 S CA -0.489 57.781 58.200 0.117 0.000 1.045 49 S CB 1.205 64.435 63.200 0.050 0.000 0.962 49 S HN 0.721 nan 8.310 nan 0.000 0.503 50 c N 3.953 122.684 118.600 0.218 0.000 3.140 50 c HA 0.366 4.901 4.570 -0.058 0.000 0.374 50 c C -0.685 173.496 174.090 0.152 0.000 1.055 50 c CA -0.535 55.881 56.329 0.145 0.000 1.315 50 c CB -0.541 41.996 42.510 0.045 0.000 1.732 50 c HN 1.015 nan 8.230 nan 0.000 0.532 51 E N 3.445 123.729 120.200 0.140 0.000 2.175 51 E HA 0.728 5.043 4.350 -0.058 0.000 0.278 51 E C -1.133 175.542 176.600 0.125 0.000 0.969 51 E CA -0.363 56.105 56.400 0.113 0.000 0.796 51 E CB 1.526 31.274 29.700 0.080 0.000 1.104 51 E HN 0.561 nan 8.360 nan 0.000 0.395 52 V N 5.292 125.234 119.914 0.046 0.000 2.531 52 V HA 0.292 4.377 4.120 -0.058 0.000 0.301 52 V C -0.294 175.763 176.094 -0.062 0.000 1.034 52 V CA -0.876 61.397 62.300 -0.046 0.000 0.865 52 V CB 1.750 33.483 31.823 -0.149 0.000 0.995 52 V HN 0.610 nan 8.190 nan 0.000 0.424 53 K N 3.131 123.485 120.400 -0.076 0.000 2.110 53 K HA 0.845 5.130 4.320 -0.058 0.000 0.263 53 K C -0.148 176.395 176.600 -0.095 0.000 0.975 53 K CA 0.070 56.317 56.287 -0.067 0.000 0.895 53 K CB 1.872 34.344 32.500 -0.047 0.000 1.060 53 K HN 0.999 nan 8.250 nan 0.000 0.448 54 G N 1.476 110.231 108.800 -0.075 0.000 2.338 54 G HA2 0.133 4.058 3.960 -0.058 0.000 0.295 54 G HA3 0.133 4.058 3.960 -0.058 0.000 0.295 54 G C -2.015 172.863 174.900 -0.036 0.000 1.461 54 G CA -0.874 44.184 45.100 -0.069 0.000 0.817 54 G HN 0.679 nan 8.290 nan 0.000 0.556 55 N N 1.070 119.772 118.700 0.003 0.000 2.549 55 N HA 0.494 5.199 4.740 -0.058 0.000 0.290 55 N C -2.930 172.683 175.510 0.172 0.000 1.122 55 N CA -1.283 51.794 53.050 0.046 0.000 0.885 55 N CB 2.993 41.496 38.487 0.027 0.000 1.455 55 N HN 0.195 nan 8.380 nan 0.000 0.521 56 P HA 0.051 nan 4.420 nan 0.000 0.271 56 P C -0.899 176.370 177.300 -0.052 0.000 1.244 56 P CA -0.035 63.068 63.100 0.004 0.000 0.793 56 P CB 0.628 32.309 31.700 -0.033 0.000 0.984 57 K N 1.682 122.035 120.400 -0.078 0.000 2.436 57 K HA 0.152 4.437 4.320 -0.058 0.000 0.282 57 K C -2.090 174.374 176.600 -0.225 0.000 1.044 57 K CA -0.946 55.276 56.287 -0.108 0.000 1.028 57 K CB -0.927 31.531 32.500 -0.069 0.000 0.919 57 K HN 0.362 nan 8.250 nan 0.000 0.474 58 P HA 0.061 nan 4.420 nan 0.000 0.275 58 P C -1.033 176.090 177.300 -0.294 0.000 1.227 58 P CA -0.297 62.619 63.100 -0.305 0.000 0.781 58 P CB 0.497 32.079 31.700 -0.197 0.000 0.906 59 H N 0.946 119.999 119.070 -0.029 0.000 2.629 59 H HA 0.444 4.965 4.556 -0.058 0.000 0.357 59 H C 0.163 175.470 175.328 -0.034 0.000 1.121 59 H CA -0.133 55.904 56.048 -0.018 0.000 1.406 59 H CB 0.335 30.090 29.762 -0.012 0.000 1.456 59 H HN 0.288 nan 8.280 nan 0.000 0.579 60 I N 1.932 122.561 120.570 0.099 0.000 2.608 60 I HA 0.436 4.571 4.170 -0.058 0.000 0.295 60 I C -0.380 175.757 176.117 0.034 0.000 1.049 60 I CA -0.824 60.484 61.300 0.013 0.000 1.063 60 I CB 1.729 39.728 38.000 -0.003 0.000 1.248 60 I HN 0.695 nan 8.210 nan 0.000 0.424 61 R N 3.533 123.998 120.500 -0.059 0.000 2.774 61 R HA 0.618 4.924 4.340 -0.058 0.000 0.272 61 R C -2.415 173.818 176.300 -0.112 0.000 1.000 61 R CA -0.864 55.248 56.100 0.021 0.000 0.906 61 R CB 1.543 31.868 30.300 0.043 0.000 1.227 61 R HN 0.443 nan 8.270 nan 0.000 0.468 62 W N 0.999 122.300 121.300 0.002 0.000 2.689 62 W HA 0.544 5.170 4.660 -0.058 0.000 0.340 62 W C -0.389 176.123 176.519 -0.013 0.000 1.060 62 W CA -0.699 56.645 57.345 -0.000 0.000 1.218 62 W CB 2.200 31.656 29.460 -0.007 0.000 1.410 62 W HN 0.322 nan 8.180 nan 0.000 0.528 63 K N 2.127 122.662 120.400 0.225 0.000 2.316 63 K HA 0.614 4.900 4.320 -0.058 0.000 0.251 63 K C -1.655 174.951 176.600 0.009 0.000 0.934 63 K CA -1.218 55.121 56.287 0.088 0.000 0.802 63 K CB 2.191 34.705 32.500 0.023 0.000 1.171 63 K HN 0.232 nan 8.250 nan 0.000 0.426 64 L N 3.565 124.724 121.223 -0.108 0.000 2.325 64 L HA 0.365 4.670 4.340 -0.058 0.000 0.281 64 L C -0.544 176.210 176.870 -0.193 0.000 1.004 64 L CA 0.053 54.695 54.840 -0.329 0.000 0.823 64 L CB 0.841 42.660 42.059 -0.399 0.000 1.236 64 L HN 0.660 nan 8.230 nan 0.000 0.415 65 N N 4.091 122.678 118.700 -0.190 0.000 2.696 65 N HA -0.208 4.497 4.740 -0.058 0.000 0.249 65 N C 0.936 176.418 175.510 -0.046 0.000 1.090 65 N CA 1.714 54.709 53.050 -0.092 0.000 0.716 65 N CB -0.982 37.459 38.487 -0.077 0.000 1.020 65 N HN 1.230 nan 8.380 nan 0.000 0.548 66 G N -3.218 105.559 108.800 -0.038 0.000 2.397 66 G HA2 -0.288 3.637 3.960 -0.058 0.000 0.211 66 G HA3 -0.288 3.637 3.960 -0.058 0.000 0.211 66 G C 0.215 175.113 174.900 -0.004 0.000 1.077 66 G CA 0.554 45.648 45.100 -0.010 0.000 0.649 66 G HN 1.063 nan 8.290 nan 0.000 0.511 67 T N 0.586 115.136 114.554 -0.007 0.000 2.899 67 T HA 0.561 4.876 4.350 -0.058 0.000 0.284 67 T C -0.238 174.473 174.700 0.019 0.000 1.004 67 T CA 0.167 62.273 62.100 0.009 0.000 1.043 67 T CB 1.806 70.683 68.868 0.015 0.000 1.013 67 T HN 0.188 nan 8.240 nan 0.000 0.518 68 D N 0.484 120.905 120.400 0.036 0.000 2.372 68 D HA 0.363 4.968 4.640 -0.058 0.000 0.243 68 D C -0.402 175.942 176.300 0.073 0.000 1.121 68 D CA -0.183 53.850 54.000 0.054 0.000 0.898 68 D CB 0.702 41.533 40.800 0.053 0.000 1.202 68 D HN 0.379 nan 8.370 nan 0.000 0.428 69 V N 2.440 122.409 119.914 0.091 0.000 2.318 69 V HA 0.078 4.163 4.120 -0.058 0.000 0.271 69 V C -0.120 176.050 176.094 0.126 0.000 1.030 69 V CA -0.617 61.738 62.300 0.093 0.000 0.844 69 V CB 1.121 32.946 31.823 0.004 0.000 1.015 69 V HN 0.459 nan 8.190 nan 0.000 0.460 70 D N 5.117 125.623 120.400 0.177 0.000 2.402 70 D HA 0.165 4.770 4.640 -0.058 0.000 0.235 70 D C 1.152 177.602 176.300 0.250 0.000 1.226 70 D CA -0.267 53.836 54.000 0.171 0.000 0.918 70 D CB 0.697 41.577 40.800 0.133 0.000 1.043 70 D HN 0.267 nan 8.370 nan 0.000 0.506 71 I N 3.066 123.762 120.570 0.211 0.000 2.090 71 I HA -0.152 3.984 4.170 -0.058 0.000 0.236 71 I C 2.400 178.649 176.117 0.221 0.000 1.064 71 I CA 1.176 62.633 61.300 0.262 0.000 1.324 71 I CB -1.571 36.528 38.000 0.166 0.000 1.044 71 I HN 0.479 nan 8.210 nan 0.000 0.399 72 G N 0.621 109.499 108.800 0.129 0.000 2.513 72 G HA2 -0.263 3.662 3.960 -0.058 0.000 0.219 72 G HA3 -0.263 3.662 3.960 -0.058 0.000 0.219 72 G C 0.923 175.848 174.900 0.042 0.000 1.160 72 G CA 0.830 45.977 45.100 0.077 0.000 0.767 72 G HN 0.348 nan 8.290 nan 0.000 0.571 73 M N 0.634 120.254 119.600 0.034 0.000 2.035 73 M HA 0.569 5.015 4.480 -0.058 0.000 0.286 73 M C -1.958 174.298 176.300 -0.073 0.000 0.907 73 M CA -1.160 54.115 55.300 -0.042 0.000 0.935 73 M CB 1.689 34.265 32.600 -0.040 0.000 1.557 73 M HN 0.087 nan 8.290 nan 0.000 0.426 74 D N 3.593 123.840 120.400 -0.254 0.000 2.746 74 D HA 0.566 5.171 4.640 -0.058 0.000 0.211 74 D C -1.759 174.027 176.300 -0.857 0.000 1.242 74 D CA -0.119 53.675 54.000 -0.343 0.000 0.790 74 D CB 1.032 41.652 40.800 -0.300 0.000 1.744 74 D HN 0.400 nan 8.370 nan 0.000 0.520 75 F N 0.877 120.697 119.950 -0.217 0.000 3.698 75 F HA 0.467 4.959 4.527 -0.058 0.000 0.330 75 F C 0.760 176.452 175.800 -0.180 0.000 1.176 75 F CA -0.933 56.878 58.000 -0.315 0.000 0.899 75 F CB 0.503 39.070 39.000 -0.721 0.000 1.645 75 F HN 0.064 nan 8.300 nan 0.000 0.522 76 R N 0.416 120.962 120.500 0.077 0.000 2.568 76 R HA 0.235 4.540 4.340 -0.058 0.000 0.288 76 R C -1.225 175.144 176.300 0.115 0.000 1.077 76 R CA -0.462 55.674 56.100 0.061 0.000 1.102 76 R CB -1.230 29.086 30.300 0.027 0.000 1.278 76 R HN 0.491 nan 8.270 nan 0.000 0.560 77 Y N 0.584 120.947 120.300 0.105 0.000 2.865 77 Y HA -0.126 4.389 4.550 -0.059 0.000 0.338 77 Y C 0.853 176.756 175.900 0.005 0.000 1.269 77 Y CA 0.274 58.388 58.100 0.023 0.000 1.585 77 Y CB 0.467 38.980 38.460 0.089 0.000 1.224 77 Y HN -0.077 nan 8.280 nan 0.000 0.554 78 S N 4.203 119.973 115.700 0.118 0.000 2.707 78 S HA 0.336 4.771 4.470 -0.058 0.000 0.303 78 S C -1.238 173.358 174.600 -0.007 0.000 1.132 78 S CA -0.803 57.429 58.200 0.053 0.000 1.046 78 S CB 1.056 64.275 63.200 0.032 0.000 1.004 78 S HN 0.476 nan 8.310 nan 0.000 0.483 79 V N 6.936 126.862 119.914 0.020 0.000 2.333 79 V HA 0.766 4.851 4.120 -0.058 0.000 0.274 79 V C -1.070 175.063 176.094 0.064 0.000 1.028 79 V CA -0.039 62.281 62.300 0.033 0.000 0.851 79 V CB 0.924 32.809 31.823 0.102 0.000 1.000 79 V HN 0.627 nan 8.190 nan 0.000 0.456 80 V N 5.838 125.785 119.914 0.054 0.000 2.525 80 V HA 0.484 4.569 4.120 -0.058 0.000 0.299 80 V C 0.313 176.447 176.094 0.066 0.000 1.034 80 V CA 0.073 62.406 62.300 0.055 0.000 0.863 80 V CB 1.388 33.230 31.823 0.033 0.000 0.999 80 V HN 1.090 nan 8.190 nan 0.000 0.423 81 D N 4.104 124.546 120.400 0.070 0.000 2.981 81 D HA -0.161 4.445 4.640 -0.058 0.000 0.223 81 D C 1.234 177.596 176.300 0.103 0.000 1.151 81 D CA 2.091 56.133 54.000 0.070 0.000 0.827 81 D CB -1.038 39.794 40.800 0.054 0.000 1.101 81 D HN 1.481 nan 8.370 nan 0.000 0.426 82 G N -1.878 107.008 108.800 0.144 0.000 2.320 82 G HA2 -0.325 3.600 3.960 -0.058 0.000 0.242 82 G HA3 -0.325 3.600 3.960 -0.058 0.000 0.242 82 G C 0.479 175.619 174.900 0.401 0.000 1.033 82 G CA 0.397 45.630 45.100 0.221 0.000 0.620 82 G HN 0.852 nan 8.290 nan 0.000 0.517 83 S N 0.780 116.636 115.700 0.259 0.000 2.531 83 S HA 0.503 4.939 4.470 -0.058 0.000 0.279 83 S C 0.071 174.665 174.600 -0.011 0.000 1.305 83 S CA -0.256 58.068 58.200 0.206 0.000 1.058 83 S CB 1.730 64.977 63.200 0.078 0.000 0.899 83 S HN 0.866 nan 8.310 nan 0.000 0.493 84 L N 5.720 126.701 121.223 -0.403 0.000 2.295 84 L HA 0.398 4.703 4.340 -0.058 0.000 0.288 84 L C -0.926 175.648 176.870 -0.492 0.000 1.079 84 L CA 0.148 54.536 54.840 -0.753 0.000 0.830 84 L CB -0.308 40.712 42.059 -1.731 0.000 1.200 84 L HN 0.537 nan 8.230 nan 0.000 0.438 85 L N 6.740 127.794 121.223 -0.281 0.000 2.275 85 L HA 0.485 4.790 4.340 -0.058 0.000 0.288 85 L C -0.361 176.424 176.870 -0.141 0.000 1.046 85 L CA -0.432 54.293 54.840 -0.192 0.000 0.805 85 L CB 1.126 43.126 42.059 -0.099 0.000 1.193 85 L HN 0.518 nan 8.230 nan 0.000 0.426 86 I N 3.012 123.485 120.570 -0.161 0.000 2.389 86 I HA 0.296 4.431 4.170 -0.058 0.000 0.288 86 I C -0.541 175.511 176.117 -0.108 0.000 0.999 86 I CA -0.550 60.707 61.300 -0.072 0.000 1.129 86 I CB 1.748 39.682 38.000 -0.110 0.000 1.288 86 I HN 0.545 nan 8.210 nan 0.000 0.444 87 N N 5.293 123.957 118.700 -0.060 0.000 2.438 87 N HA 0.334 5.039 4.740 -0.058 0.000 0.282 87 N C -0.622 174.845 175.510 -0.072 0.000 1.037 87 N CA -0.256 52.757 53.050 -0.062 0.000 0.942 87 N CB 0.613 39.086 38.487 -0.023 0.000 1.136 87 N HN 0.434 nan 8.380 nan 0.000 0.481 88 N N 0.220 118.883 118.700 -0.062 0.000 2.688 88 N HA -0.102 4.603 4.740 -0.058 0.000 0.261 88 N C -2.747 172.717 175.510 -0.078 0.000 1.116 88 N CA -0.027 52.996 53.050 -0.045 0.000 0.689 88 N CB -1.112 37.359 38.487 -0.025 0.000 0.882 88 N HN 0.478 nan 8.380 nan 0.000 0.554 89 P HA 0.144 nan 4.420 nan 0.000 0.267 89 P C -0.079 177.175 177.300 -0.076 0.000 1.209 89 P CA 0.207 63.280 63.100 -0.045 0.000 0.763 89 P CB 0.527 32.187 31.700 -0.067 0.000 0.816 90 N N 2.720 121.317 118.700 -0.172 0.000 2.531 90 N HA 0.080 4.785 4.740 -0.058 0.000 0.268 90 N C 0.814 176.061 175.510 -0.439 0.000 1.023 90 N CA -0.483 52.397 53.050 -0.282 0.000 0.896 90 N CB 0.935 39.328 38.487 -0.157 0.000 1.233 90 N HN 0.211 nan 8.380 nan 0.000 0.512 91 K N 1.352 121.277 120.400 -0.791 0.000 2.127 91 K HA -0.194 4.091 4.320 -0.058 0.000 0.208 91 K C 1.264 177.712 176.600 -0.253 0.000 1.047 91 K CA 2.282 58.100 56.287 -0.781 0.000 0.927 91 K CB 0.078 32.194 32.500 -0.640 0.000 0.716 91 K HN 0.681 nan 8.250 nan 0.000 0.450 92 T N -1.743 112.700 114.554 -0.185 0.000 2.904 92 T HA -0.115 4.200 4.350 -0.058 0.000 0.267 92 T C 1.755 176.431 174.700 -0.039 0.000 1.059 92 T CA 1.115 63.166 62.100 -0.082 0.000 1.137 92 T CB -0.051 68.776 68.868 -0.067 0.000 0.879 92 T HN 0.426 nan 8.240 nan 0.000 0.467 93 Q N 0.393 120.164 119.800 -0.049 0.000 2.304 93 Q HA 0.104 4.409 4.340 -0.058 0.000 0.204 93 Q C 1.482 177.492 176.000 0.017 0.000 0.936 93 Q CA 0.823 56.618 55.803 -0.013 0.000 0.878 93 Q CB 0.246 28.959 28.738 -0.042 0.000 0.983 93 Q HN 0.452 nan 8.270 nan 0.000 0.516 94 D N 1.009 121.436 120.400 0.044 0.000 2.367 94 D HA 0.147 4.752 4.640 -0.058 0.000 0.207 94 D C 0.178 176.710 176.300 0.388 0.000 1.034 94 D CA 0.169 54.295 54.000 0.211 0.000 0.861 94 D CB 0.258 41.187 40.800 0.215 0.000 0.943 94 D HN 0.137 nan 8.370 nan 0.000 0.515 95 A N 0.493 123.531 122.820 0.364 0.000 2.440 95 A HA 0.575 4.860 4.320 -0.058 0.000 0.251 95 A C 0.957 178.664 177.584 0.205 0.000 1.089 95 A CA 0.744 53.038 52.037 0.429 0.000 0.779 95 A CB 0.371 19.601 19.000 0.382 0.000 1.022 95 A HN 0.275 nan 8.150 nan 0.000 0.492 96 G N 0.199 109.115 108.800 0.193 0.000 2.339 96 G HA2 0.380 4.305 3.960 -0.058 0.000 0.275 96 G HA3 0.380 4.305 3.960 -0.058 0.000 0.275 96 G C -0.649 174.281 174.900 0.050 0.000 1.323 96 G CA -0.182 44.951 45.100 0.054 0.000 0.927 96 G HN 1.000 nan 8.290 nan 0.000 0.486 97 T N 1.291 115.812 114.554 -0.054 0.000 2.733 97 T HA 0.598 4.913 4.350 -0.058 0.000 0.294 97 T C -0.925 173.717 174.700 -0.096 0.000 0.956 97 T CA 0.171 62.270 62.100 -0.003 0.000 0.987 97 T CB 0.558 69.433 68.868 0.011 0.000 0.920 97 T HN 0.376 nan 8.240 nan 0.000 0.470 98 Y N 2.010 122.322 120.300 0.020 0.000 2.352 98 Y HA 0.544 5.059 4.550 -0.058 0.000 0.326 98 Y C 0.621 176.567 175.900 0.075 0.000 1.166 98 Y CA -0.773 57.378 58.100 0.086 0.000 1.182 98 Y CB 1.475 40.004 38.460 0.116 0.000 1.216 98 Y HN 0.502 nan 8.280 nan 0.000 0.474 99 Q N 1.562 121.506 119.800 0.241 0.000 2.315 99 Q HA 0.486 4.791 4.340 -0.058 0.000 0.273 99 Q C -1.784 174.098 176.000 -0.196 0.000 1.053 99 Q CA -0.684 55.108 55.803 -0.019 0.000 0.817 99 Q CB 2.068 30.755 28.738 -0.085 0.000 1.326 99 Q HN 0.883 nan 8.270 nan 0.000 0.423 100 c N 5.431 123.714 118.600 -0.528 0.000 2.341 100 c HA 0.727 5.262 4.570 -0.058 0.000 0.338 100 c C -0.789 173.069 174.090 -0.387 0.000 1.257 100 c CA -0.423 55.373 56.329 -0.888 0.000 1.883 100 c CB -0.131 41.677 42.510 -1.171 0.000 2.334 100 c HN 0.700 nan 8.230 nan 0.000 0.524 101 I N 5.792 126.162 120.570 -0.333 0.000 2.418 101 I HA 0.487 4.622 4.170 -0.058 0.000 0.287 101 I C 0.419 176.467 176.117 -0.116 0.000 1.008 101 I CA -0.384 60.834 61.300 -0.136 0.000 1.104 101 I CB 0.720 38.659 38.000 -0.102 0.000 1.264 101 I HN 0.859 nan 8.210 nan 0.000 0.438 102 A N 5.005 127.758 122.820 -0.110 0.000 2.304 102 A HA 0.852 5.137 4.320 -0.058 0.000 0.323 102 A C -0.115 177.398 177.584 -0.120 0.000 1.195 102 A CA -0.346 51.590 52.037 -0.169 0.000 0.826 102 A CB 0.867 19.640 19.000 -0.377 0.000 1.184 102 A HN 0.678 nan 8.150 nan 0.000 0.496 103 T N 2.265 116.785 114.554 -0.057 0.000 2.893 103 T HA 0.611 4.926 4.350 -0.058 0.000 0.291 103 T C -0.571 174.122 174.700 -0.011 0.000 1.028 103 T CA -0.513 61.588 62.100 0.002 0.000 0.995 103 T CB 1.515 70.429 68.868 0.077 0.000 1.051 103 T HN 0.701 nan 8.240 nan 0.000 0.470 104 N N -0.651 118.053 118.700 0.007 0.000 2.902 104 N HA 0.391 5.096 4.740 -0.058 0.000 0.268 104 N C 1.072 176.584 175.510 0.003 0.000 1.450 104 N CA -0.447 52.595 53.050 -0.012 0.000 0.819 104 N CB 1.604 40.124 38.487 0.054 0.000 1.540 104 N HN 0.475 nan 8.380 nan 0.000 0.545 105 S N -0.721 114.928 115.700 -0.085 0.000 2.515 105 S HA 0.004 4.439 4.470 -0.058 0.000 0.231 105 S C 1.080 175.509 174.600 -0.285 0.000 0.987 105 S CA 0.843 58.917 58.200 -0.211 0.000 0.936 105 S CB -0.458 62.531 63.200 -0.351 0.000 0.766 105 S HN 0.477 nan 8.310 nan 0.000 0.528 106 F N 2.183 122.131 119.950 -0.003 0.000 2.754 106 F HA 0.500 4.992 4.527 -0.058 0.000 0.297 106 F C 1.610 177.415 175.800 0.008 0.000 1.122 106 F CA 0.290 58.294 58.000 0.007 0.000 1.400 106 F CB 0.274 39.274 39.000 0.001 0.000 1.117 106 F HN 0.534 nan 8.300 nan 0.000 0.587 107 G N -0.505 108.372 108.800 0.129 0.000 2.359 107 G HA2 0.303 4.229 3.960 -0.058 0.000 0.303 107 G HA3 0.303 4.229 3.960 -0.058 0.000 0.303 107 G C -1.260 173.656 174.900 0.027 0.000 1.293 107 G CA -0.497 44.642 45.100 0.065 0.000 0.964 107 G HN 0.146 nan 8.290 nan 0.000 0.531 108 T N -1.221 113.331 114.554 -0.003 0.000 2.900 108 T HA 0.761 5.076 4.350 -0.058 0.000 0.295 108 T C -0.159 174.518 174.700 -0.038 0.000 1.044 108 T CA 0.022 62.105 62.100 -0.029 0.000 0.995 108 T CB 1.189 70.047 68.868 -0.017 0.000 1.072 108 T HN 1.689 nan 8.240 nan 0.000 0.473 109 I N 0.844 121.371 120.570 -0.073 0.000 2.785 109 I HA 0.889 5.024 4.170 -0.058 0.000 0.302 109 I C -1.232 174.900 176.117 0.025 0.000 1.069 109 I CA -1.356 59.923 61.300 -0.036 0.000 1.045 109 I CB 2.186 40.130 38.000 -0.093 0.000 1.236 109 I HN 0.382 nan 8.210 nan 0.000 0.429 110 V N 3.170 123.119 119.914 0.058 0.000 2.513 110 V HA 0.465 4.550 4.120 -0.058 0.000 0.299 110 V C 0.432 176.408 176.094 -0.196 0.000 1.035 110 V CA -0.205 62.055 62.300 -0.066 0.000 0.889 110 V CB 2.075 33.806 31.823 -0.153 0.000 0.988 110 V HN 1.009 nan 8.190 nan 0.000 0.440 111 S N 5.656 121.120 115.700 -0.394 0.000 2.693 111 S HA 0.583 5.018 4.470 -0.058 0.000 0.276 111 S C 0.195 174.277 174.600 -0.863 0.000 1.192 111 S CA -0.765 56.969 58.200 -0.777 0.000 0.994 111 S CB 0.942 63.528 63.200 -1.023 0.000 1.012 111 S HN 0.878 nan 8.310 nan 0.000 0.550 112 R N 0.714 120.853 120.500 -0.602 0.000 2.905 112 R HA 0.212 4.517 4.340 -0.058 0.000 0.273 112 R C -0.469 175.678 176.300 -0.254 0.000 1.033 112 R CA -0.163 55.768 56.100 -0.282 0.000 1.182 112 R CB -0.010 30.251 30.300 -0.066 0.000 1.097 112 R HN 0.738 nan 8.270 nan 0.000 0.504 113 E N -0.414 119.742 120.200 -0.072 0.000 2.248 113 E HA 0.500 4.815 4.350 -0.058 0.000 0.272 113 E C -0.987 175.509 176.600 -0.174 0.000 1.008 113 E CA -0.889 55.469 56.400 -0.070 0.000 0.856 113 E CB 1.891 31.609 29.700 0.030 0.000 1.120 113 E HN 0.680 nan 8.360 nan 0.000 0.397 114 A N 2.534 125.261 122.820 -0.155 0.000 2.422 114 A HA 0.432 4.718 4.320 -0.058 0.000 0.302 114 A C -0.912 176.615 177.584 -0.096 0.000 1.041 114 A CA -0.760 51.070 52.037 -0.344 0.000 0.708 114 A CB 1.068 19.944 19.000 -0.206 0.000 1.257 114 A HN 0.485 nan 8.150 nan 0.000 0.414 115 K N 1.058 121.408 120.400 -0.083 0.000 2.183 115 K HA 0.460 4.745 4.320 -0.058 0.000 0.274 115 K C -0.967 175.700 176.600 0.111 0.000 1.009 115 K CA -0.508 55.867 56.287 0.146 0.000 0.888 115 K CB 1.434 34.088 32.500 0.257 0.000 1.078 115 K HN 0.545 nan 8.250 nan 0.000 0.459 116 L N 3.890 125.195 121.223 0.137 0.000 2.257 116 L HA 0.244 4.549 4.340 -0.058 0.000 0.290 116 L C -0.951 175.902 176.870 -0.029 0.000 1.044 116 L CA 0.420 55.247 54.840 -0.021 0.000 0.810 116 L CB 0.860 42.880 42.059 -0.066 0.000 1.193 116 L HN 0.591 nan 8.230 nan 0.000 0.425 117 Q N 4.145 123.866 119.800 -0.130 0.000 2.416 117 Q HA 0.535 4.841 4.340 -0.058 0.000 0.279 117 Q C -1.596 174.274 176.000 -0.217 0.000 1.101 117 Q CA -0.590 55.197 55.803 -0.026 0.000 0.830 117 Q CB 2.507 31.282 28.738 0.062 0.000 1.402 117 Q HN 0.551 nan 8.270 nan 0.000 0.445 118 F N 0.704 120.747 119.950 0.155 0.000 2.427 118 F HA 0.587 5.078 4.527 -0.060 0.000 0.348 118 F C 0.111 176.031 175.800 0.201 0.000 1.125 118 F CA -0.816 57.307 58.000 0.205 0.000 0.989 118 F CB 1.516 40.644 39.000 0.213 0.000 1.165 118 F HN 0.531 nan 8.300 nan 0.000 0.442 119 A N 3.945 126.920 122.820 0.259 0.000 2.279 119 A HA 0.843 5.128 4.320 -0.058 0.000 0.303 119 A C -1.238 176.509 177.584 0.272 0.000 1.108 119 A CA -0.315 51.816 52.037 0.156 0.000 0.830 119 A CB 0.660 19.683 19.000 0.040 0.000 1.106 119 A HN 0.883 nan 8.150 nan 0.000 0.493 120 Y N -1.815 118.539 120.300 0.089 0.000 2.774 120 Y HA 0.615 5.130 4.550 -0.059 0.000 0.346 120 Y C -1.928 174.039 175.900 0.112 0.000 1.222 120 Y CA -1.474 56.682 58.100 0.094 0.000 1.088 120 Y CB 0.908 39.417 38.460 0.082 0.000 1.354 120 Y HN 1.027 nan 8.280 nan 0.000 0.455 121 L N 1.901 123.299 121.223 0.291 0.000 2.737 121 L HA 0.476 4.781 4.340 -0.058 0.000 0.261 121 L C -1.317 175.658 176.870 0.175 0.000 0.949 121 L CA -0.353 54.546 54.840 0.099 0.000 0.952 121 L CB 1.874 43.878 42.059 -0.092 0.000 1.337 121 L HN 0.840 nan 8.230 nan 0.000 0.430 122 E N 2.932 123.230 120.200 0.163 0.000 2.369 122 E HA 0.290 4.605 4.350 -0.058 0.000 0.255 122 E C -0.392 176.190 176.600 -0.031 0.000 1.172 122 E CA -0.586 55.874 56.400 0.100 0.000 0.932 122 E CB 0.677 30.432 29.700 0.092 0.000 1.040 122 E HN 0.593 nan 8.360 nan 0.000 0.454 123 N N 0.524 119.231 118.700 0.012 0.000 2.424 123 N HA 0.118 4.824 4.740 -0.058 0.000 0.257 123 N C -0.416 175.085 175.510 -0.015 0.000 1.250 123 N CA -0.107 52.956 53.050 0.023 0.000 0.946 123 N CB 0.330 38.872 38.487 0.092 0.000 1.175 123 N HN 0.183 nan 8.380 nan 0.000 0.477 124 F N 1.444 121.388 119.950 -0.009 0.000 2.506 124 F HA 0.028 4.516 4.527 -0.065 0.000 0.351 124 F C 2.021 177.828 175.800 0.012 0.000 1.136 124 F CA 0.056 58.057 58.000 0.001 0.000 1.298 124 F CB 0.510 39.502 39.000 -0.014 0.000 1.145 124 F HN 0.285 nan 8.300 nan 0.000 0.593 125 K N 0.700 121.207 120.400 0.179 0.000 1.963 125 K HA -0.119 4.166 4.320 -0.058 0.000 0.216 125 K C 1.057 177.725 176.600 0.114 0.000 1.045 125 K CA 1.248 57.604 56.287 0.115 0.000 0.954 125 K CB -0.338 32.215 32.500 0.088 0.000 0.732 125 K HN 0.692 nan 8.250 nan 0.000 0.442 126 T N 0.201 114.826 114.554 0.118 0.000 2.828 126 T HA 0.128 4.443 4.350 -0.058 0.000 0.290 126 T C 0.845 175.581 174.700 0.060 0.000 1.019 126 T CA -0.121 62.025 62.100 0.077 0.000 1.031 126 T CB 0.647 69.554 68.868 0.065 0.000 1.001 126 T HN 0.229 nan 8.240 nan 0.000 0.531 127 R N 0.516 121.034 120.500 0.031 0.000 2.509 127 R HA 0.221 4.526 4.340 -0.058 0.000 0.297 127 R C 0.020 176.318 176.300 -0.005 0.000 0.951 127 R CA -0.219 55.885 56.100 0.006 0.000 1.103 127 R CB 0.789 31.096 30.300 0.010 0.000 1.283 127 R HN 0.560 nan 8.270 nan 0.000 0.534 128 T N 0.544 115.102 114.554 0.007 0.000 2.921 128 T HA 0.477 4.792 4.350 -0.058 0.000 0.297 128 T C -1.159 173.552 174.700 0.017 0.000 1.013 128 T CA -0.637 61.468 62.100 0.009 0.000 0.990 128 T CB 1.528 70.404 68.868 0.013 0.000 1.023 128 T HN 0.036 nan 8.240 nan 0.000 0.447 129 R N 2.153 122.664 120.500 0.019 0.000 2.807 129 R HA 0.577 4.882 4.340 -0.058 0.000 0.276 129 R C -0.198 176.124 176.300 0.036 0.000 0.979 129 R CA -0.892 55.227 56.100 0.031 0.000 0.928 129 R CB 2.049 32.370 30.300 0.036 0.000 1.191 129 R HN 0.739 nan 8.270 nan 0.000 0.471 130 S N 0.444 116.167 115.700 0.037 0.000 2.558 130 S HA -0.074 4.361 4.470 -0.058 0.000 0.287 130 S C 0.216 174.841 174.600 0.042 0.000 1.321 130 S CA 0.186 58.407 58.200 0.035 0.000 1.048 130 S CB 0.540 63.758 63.200 0.031 0.000 0.844 130 S HN 0.547 nan 8.310 nan 0.000 0.512 131 T N 5.002 119.580 114.554 0.039 0.000 2.794 131 T HA 0.423 4.738 4.350 -0.058 0.000 0.304 131 T C -0.010 174.715 174.700 0.043 0.000 0.973 131 T CA -0.871 61.258 62.100 0.048 0.000 0.972 131 T CB -0.590 68.304 68.868 0.043 0.000 0.952 131 T HN 0.456 nan 8.240 nan 0.000 0.509 132 V N 4.973 124.915 119.914 0.047 0.000 3.237 132 V HA 0.580 4.665 4.120 -0.058 0.000 0.305 132 V C 0.742 176.855 176.094 0.032 0.000 1.096 132 V CA -0.217 62.101 62.300 0.030 0.000 1.130 132 V CB 1.165 32.997 31.823 0.016 0.000 1.048 132 V HN 1.143 nan 8.190 nan 0.000 0.484 133 S N 0.677 116.387 115.700 0.018 0.000 2.565 133 S HA 0.830 5.265 4.470 -0.058 0.000 0.269 133 S C -1.349 173.254 174.600 0.005 0.000 1.153 133 S CA -0.677 57.534 58.200 0.019 0.000 0.835 133 S CB 1.864 65.076 63.200 0.021 0.000 1.122 133 S HN 0.645 nan 8.310 nan 0.000 0.462 134 V N 0.830 120.748 119.914 0.007 0.000 3.225 134 V HA 0.511 4.596 4.120 -0.058 0.000 0.293 134 V C -0.866 175.229 176.094 0.002 0.000 1.405 134 V CA -0.962 61.336 62.300 -0.002 0.000 1.038 134 V CB 2.398 34.215 31.823 -0.011 0.000 1.123 134 V HN 1.004 nan 8.190 nan 0.000 0.447 135 R N 1.995 122.492 120.500 -0.005 0.000 2.491 135 R HA 0.309 4.614 4.340 -0.058 0.000 0.283 135 R C 0.311 176.614 176.300 0.006 0.000 1.072 135 R CA -0.397 55.702 56.100 -0.002 0.000 1.048 135 R CB 0.474 30.765 30.300 -0.014 0.000 0.983 135 R HN 0.486 nan 8.270 nan 0.000 0.450 136 R N 1.437 121.944 120.500 0.012 0.000 2.484 136 R HA -0.008 4.297 4.340 -0.058 0.000 0.293 136 R C 0.507 176.820 176.300 0.023 0.000 1.023 136 R CA 1.400 57.511 56.100 0.019 0.000 1.037 136 R CB 0.329 30.641 30.300 0.020 0.000 0.951 136 R HN 0.981 nan 8.270 nan 0.000 0.418 137 G N 2.416 111.235 108.800 0.031 0.000 2.144 137 G HA2 -0.253 3.672 3.960 -0.058 0.000 0.218 137 G HA3 -0.253 3.672 3.960 -0.058 0.000 0.218 137 G C -0.069 174.880 174.900 0.080 0.000 0.988 137 G CA 0.211 45.339 45.100 0.047 0.000 0.659 137 G HN 0.617 nan 8.290 nan 0.000 0.522 138 Q N -0.106 119.731 119.800 0.062 0.000 2.240 138 Q HA 0.626 4.931 4.340 -0.058 0.000 0.260 138 Q C 0.594 176.651 176.000 0.094 0.000 1.018 138 Q CA -0.226 55.626 55.803 0.082 0.000 0.898 138 Q CB 1.384 30.130 28.738 0.014 0.000 1.301 138 Q HN 0.505 nan 8.270 nan 0.000 0.469 139 G N 1.693 110.573 108.800 0.134 0.000 2.356 139 G HA2 0.495 4.420 3.960 -0.058 0.000 0.298 139 G HA3 0.495 4.420 3.960 -0.058 0.000 0.298 139 G C -0.715 174.218 174.900 0.055 0.000 1.145 139 G CA -0.336 44.834 45.100 0.115 0.000 0.850 139 G HN 0.393 nan 8.290 nan 0.000 0.487 140 M N 1.049 120.663 119.600 0.024 0.000 2.690 140 M HA 0.615 5.060 4.480 -0.058 0.000 0.302 140 M C -0.901 175.352 176.300 -0.078 0.000 1.234 140 M CA -1.143 54.129 55.300 -0.047 0.000 0.853 140 M CB 2.189 34.720 32.600 -0.115 0.000 1.748 140 M HN 0.442 nan 8.290 nan 0.000 0.469 141 V N 3.779 123.593 119.914 -0.166 0.000 2.577 141 V HA 0.452 4.537 4.120 -0.058 0.000 0.294 141 V C -2.011 173.870 176.094 -0.356 0.000 1.052 141 V CA -0.603 61.506 62.300 -0.319 0.000 0.891 141 V CB 1.785 33.450 31.823 -0.263 0.000 1.017 141 V HN 0.695 nan 8.190 nan 0.000 0.436 142 L N 7.349 128.268 121.223 -0.506 0.000 2.261 142 L HA 0.526 4.831 4.340 -0.058 0.000 0.289 142 L C -0.014 176.697 176.870 -0.265 0.000 1.059 142 L CA 0.097 54.682 54.840 -0.424 0.000 0.816 142 L CB 1.292 42.932 42.059 -0.699 0.000 1.191 142 L HN 0.585 nan 8.230 nan 0.000 0.431 143 L N 3.354 124.541 121.223 -0.061 0.000 2.418 143 L HA 0.068 4.373 4.340 -0.058 0.000 0.274 143 L C 1.253 178.284 176.870 0.268 0.000 1.135 143 L CA 0.056 54.928 54.840 0.053 0.000 0.870 143 L CB 0.667 42.750 42.059 0.041 0.000 1.154 143 L HN 0.816 nan 8.230 nan 0.000 0.462 144 c N 2.946 121.751 118.600 0.342 0.000 2.508 144 c HA 0.154 4.689 4.570 -0.058 0.000 0.280 144 c C 1.560 175.819 174.090 0.283 0.000 1.262 144 c CA 0.820 57.361 56.329 0.352 0.000 1.706 144 c CB -1.165 41.527 42.510 0.302 0.000 2.078 144 c HN 1.120 nan 8.230 nan 0.000 0.480 145 G N 2.282 111.209 108.800 0.211 0.000 2.460 145 G HA2 -0.135 3.790 3.960 -0.058 0.000 0.259 145 G HA3 -0.135 3.790 3.960 -0.058 0.000 0.259 145 G C -2.350 172.673 174.900 0.207 0.000 0.959 145 G CA -0.028 45.185 45.100 0.190 0.000 1.330 145 G HN 0.537 nan 8.290 nan 0.000 0.451 146 P HA 0.323 nan 4.420 nan 0.000 0.269 146 P C -2.010 175.176 177.300 -0.191 0.000 1.215 146 P CA -0.998 62.067 63.100 -0.058 0.000 0.780 146 P CB 0.282 31.985 31.700 0.005 0.000 0.898 147 P HA 0.317 nan 4.420 nan 0.000 0.276 147 P C -2.466 174.827 177.300 -0.012 0.000 1.252 147 P CA -1.681 61.245 63.100 -0.289 0.000 0.802 147 P CB -0.968 30.447 31.700 -0.475 0.000 1.035 148 P HA 0.019 nan 4.420 nan 0.000 0.265 148 P C -0.439 176.932 177.300 0.119 0.000 1.187 148 P CA 0.966 64.134 63.100 0.114 0.000 0.766 148 P CB 0.102 31.889 31.700 0.145 0.000 0.820 149 H N -0.888 118.039 119.070 -0.239 0.000 2.932 149 H HA 0.649 5.174 4.556 -0.053 0.000 0.307 149 H C -1.697 173.134 175.328 -0.828 0.000 1.391 149 H CA -0.998 54.618 56.048 -0.720 0.000 1.130 149 H CB 0.933 30.459 29.762 -0.394 0.000 1.836 149 H HN 0.281 nan 8.280 nan 0.000 0.522 150 S N -0.051 115.163 115.700 -0.809 0.000 2.720 150 S HA 0.627 5.062 4.470 -0.058 0.000 0.278 150 S C -0.465 174.064 174.600 -0.119 0.000 1.172 150 S CA 0.445 58.423 58.200 -0.371 0.000 1.019 150 S CB 0.397 63.477 63.200 -0.200 0.000 1.049 150 S HN 1.510 nan 8.310 nan 0.000 0.483 151 G N 3.016 111.814 108.800 -0.003 0.000 2.357 151 G HA2 0.089 4.014 3.960 -0.058 0.000 0.643 151 G HA3 0.089 4.014 3.960 -0.058 0.000 0.643 151 G C -1.208 173.715 174.900 0.039 0.000 1.358 151 G CA -0.800 44.306 45.100 0.010 0.000 0.986 151 G HN 0.781 nan 8.290 nan 0.000 0.620 152 E N -0.296 119.899 120.200 -0.008 0.000 2.290 152 E HA 0.472 4.787 4.350 -0.058 0.000 0.277 152 E C 0.096 176.636 176.600 -0.100 0.000 1.035 152 E CA -0.410 55.977 56.400 -0.022 0.000 0.873 152 E CB 0.382 30.069 29.700 -0.022 0.000 1.029 152 E HN 0.455 nan 8.360 nan 0.000 0.419 153 L N 3.355 124.485 121.223 -0.155 0.000 2.334 153 L HA 0.404 4.709 4.340 -0.058 0.000 0.275 153 L C -0.049 176.620 176.870 -0.335 0.000 1.036 153 L CA -0.755 53.869 54.840 -0.359 0.000 0.807 153 L CB 1.818 43.495 42.059 -0.637 0.000 1.231 153 L HN 0.559 nan 8.230 nan 0.000 0.438 154 S N 0.106 115.547 115.700 -0.432 0.000 2.568 154 S HA 0.748 5.184 4.470 -0.058 0.000 0.302 154 S C -1.131 173.177 174.600 -0.486 0.000 1.082 154 S CA -0.810 57.224 58.200 -0.277 0.000 1.009 154 S CB 1.304 64.423 63.200 -0.136 0.000 1.069 154 S HN 0.359 nan 8.310 nan 0.000 0.500 155 Y N -0.154 120.109 120.300 -0.061 0.000 2.446 155 Y HA 0.775 5.290 4.550 -0.058 0.000 0.345 155 Y C 0.228 176.110 175.900 -0.029 0.000 0.984 155 Y CA -0.927 57.138 58.100 -0.059 0.000 1.058 155 Y CB 2.220 40.677 38.460 -0.004 0.000 1.220 155 Y HN 1.089 nan 8.280 nan 0.000 0.455 156 A N 1.544 124.401 122.820 0.063 0.000 2.556 156 A HA 0.797 5.082 4.320 -0.058 0.000 0.294 156 A C -2.266 175.321 177.584 0.006 0.000 1.091 156 A CA -0.780 51.310 52.037 0.088 0.000 0.704 156 A CB 1.048 20.059 19.000 0.019 0.000 1.300 156 A HN 0.771 nan 8.150 nan 0.000 0.406 157 W N 0.232 121.569 121.300 0.062 0.000 2.761 157 W HA 0.722 5.368 4.660 -0.022 0.000 0.340 157 W C -0.445 176.136 176.519 0.103 0.000 1.072 157 W CA -0.300 57.103 57.345 0.097 0.000 1.215 157 W CB 1.723 31.263 29.460 0.134 0.000 1.420 157 W HN 0.465 nan 8.180 nan 0.000 0.519 158 I N 3.345 124.112 120.570 0.328 0.000 2.389 158 I HA 0.247 4.382 4.170 -0.058 0.000 0.288 158 I C -1.089 175.200 176.117 0.288 0.000 0.999 158 I CA -0.981 60.451 61.300 0.221 0.000 1.129 158 I CB 1.053 39.095 38.000 0.070 0.000 1.288 158 I HN 0.145 nan 8.210 nan 0.000 0.444 159 F N 7.406 127.398 119.950 0.071 0.000 2.388 159 F HA 0.422 4.912 4.527 -0.062 0.000 0.358 159 F C 0.584 176.333 175.800 -0.084 0.000 1.122 159 F CA -0.733 57.179 58.000 -0.145 0.000 1.056 159 F CB 0.387 39.301 39.000 -0.142 0.000 1.155 159 F HN 0.499 nan 8.300 nan 0.000 0.461 160 N N 5.412 123.687 118.700 -0.708 0.000 2.714 160 N HA -0.231 4.474 4.740 -0.058 0.000 0.253 160 N C -0.062 175.305 175.510 -0.238 0.000 1.024 160 N CA 1.405 54.104 53.050 -0.585 0.000 0.726 160 N CB -0.727 37.213 38.487 -0.911 0.000 0.908 160 N HN 0.832 nan 8.380 nan 0.000 0.542 161 E N -3.966 116.168 120.200 -0.110 0.000 3.801 161 E HA -0.288 4.027 4.350 -0.058 0.000 0.319 161 E C -0.455 176.201 176.600 0.094 0.000 0.784 161 E CA 1.167 57.557 56.400 -0.017 0.000 1.183 161 E CB -1.654 28.027 29.700 -0.032 0.000 1.601 161 E HN 0.712 nan 8.360 nan 0.000 0.441 162 Y N -0.159 120.101 120.300 -0.066 0.000 2.492 162 Y HA 0.382 4.903 4.550 -0.049 0.000 0.346 162 Y C -2.357 173.570 175.900 0.046 0.000 0.997 162 Y CA -2.298 55.791 58.100 -0.018 0.000 1.025 162 Y CB 1.728 40.172 38.460 -0.027 0.000 1.263 162 Y HN -0.289 nan 8.280 nan 0.000 0.454 163 P HA -0.057 nan 4.420 nan 0.000 0.260 163 P C -0.622 176.737 177.300 0.099 0.000 1.172 163 P CA 0.584 63.621 63.100 -0.104 0.000 0.760 163 P CB 0.526 32.067 31.700 -0.265 0.000 0.773 164 S N 3.753 119.586 115.700 0.223 0.000 2.537 164 S HA 0.036 4.471 4.470 -0.058 0.000 0.286 164 S C -0.401 174.375 174.600 0.292 0.000 1.299 164 S CA -0.260 58.135 58.200 0.325 0.000 1.067 164 S CB -0.348 63.085 63.200 0.388 0.000 0.864 164 S HN 0.223 nan 8.310 nan 0.000 0.494 165 Y N 4.369 124.767 120.300 0.163 0.000 2.335 165 Y HA 0.292 4.808 4.550 -0.057 0.000 0.331 165 Y C 0.405 176.356 175.900 0.086 0.000 1.094 165 Y CA -0.832 57.340 58.100 0.120 0.000 1.253 165 Y CB 0.563 39.098 38.460 0.125 0.000 1.203 165 Y HN 0.644 nan 8.280 nan 0.000 0.508 166 Q N 4.912 125.014 119.800 0.504 0.000 2.293 166 Q HA 0.415 4.720 4.340 -0.058 0.000 0.261 166 Q C -1.010 175.024 176.000 0.057 0.000 0.960 166 Q CA -0.742 55.179 55.803 0.196 0.000 0.882 166 Q CB 1.837 30.685 28.738 0.183 0.000 1.275 166 Q HN 0.704 nan 8.270 nan 0.000 0.445 167 D N -0.416 119.970 120.400 -0.024 0.000 3.057 167 D HA -0.022 4.583 4.640 -0.058 0.000 0.328 167 D C 0.126 176.465 176.300 0.065 0.000 1.317 167 D CA -0.671 53.297 54.000 -0.053 0.000 0.973 167 D CB -0.277 40.375 40.800 -0.247 0.000 1.424 167 D HN 0.523 nan 8.370 nan 0.000 0.569 168 N N -1.136 117.600 118.700 0.060 0.000 2.453 168 N HA -0.155 4.551 4.740 -0.058 0.000 0.183 168 N C 1.429 177.074 175.510 0.225 0.000 1.041 168 N CA 0.460 53.593 53.050 0.138 0.000 0.900 168 N CB 0.329 38.850 38.487 0.056 0.000 0.961 168 N HN 0.257 nan 8.380 nan 0.000 0.443 169 R N -0.128 120.465 120.500 0.156 0.000 2.225 169 R HA 0.230 4.535 4.340 -0.058 0.000 0.194 169 R C -0.265 176.177 176.300 0.237 0.000 0.957 169 R CA -0.042 56.171 56.100 0.188 0.000 1.042 169 R CB 0.487 30.821 30.300 0.056 0.000 1.004 169 R HN 0.084 nan 8.270 nan 0.000 0.509 170 R N -0.069 120.490 120.500 0.098 0.000 2.494 170 R HA 0.338 4.643 4.340 -0.058 0.000 0.305 170 R C -1.652 174.608 176.300 -0.067 0.000 0.959 170 R CA -0.443 55.656 56.100 -0.002 0.000 0.864 170 R CB 1.788 32.069 30.300 -0.032 0.000 1.159 170 R HN -0.039 nan 8.270 nan 0.000 0.446 171 F N 2.091 121.781 119.950 -0.433 0.000 2.581 171 F HA 0.570 5.067 4.527 -0.050 0.000 0.311 171 F C -1.510 174.152 175.800 -0.231 0.000 1.113 171 F CA -0.914 56.767 58.000 -0.531 0.000 0.935 171 F CB 1.660 39.787 39.000 -1.454 0.000 1.232 171 F HN 0.204 nan 8.300 nan 0.000 0.445 172 V N 4.696 124.072 119.914 -0.896 0.000 2.378 172 V HA 0.360 4.445 4.120 -0.058 0.000 0.288 172 V C -0.213 175.391 176.094 -0.817 0.000 1.016 172 V CA -0.737 61.221 62.300 -0.569 0.000 0.840 172 V CB 1.443 33.178 31.823 -0.147 0.000 0.994 172 V HN 0.830 nan 8.190 nan 0.000 0.431 173 S N 3.684 119.129 115.700 -0.426 0.000 2.505 173 S HA 0.163 4.598 4.470 -0.058 0.000 0.276 173 S C 0.892 175.408 174.600 -0.140 0.000 1.274 173 S CA -0.437 57.627 58.200 -0.227 0.000 1.053 173 S CB 0.845 64.119 63.200 0.124 0.000 0.919 173 S HN 0.701 nan 8.310 nan 0.000 0.490 174 Q N 3.017 122.788 119.800 -0.047 0.000 2.444 174 Q HA 0.116 4.421 4.340 -0.058 0.000 0.206 174 Q C 0.843 176.906 176.000 0.106 0.000 0.948 174 Q CA 0.576 56.433 55.803 0.089 0.000 0.946 174 Q CB 0.224 29.013 28.738 0.086 0.000 1.027 174 Q HN 0.706 nan 8.270 nan 0.000 0.513 175 E N -0.897 119.318 120.200 0.024 0.000 2.244 175 E HA -0.025 4.290 4.350 -0.058 0.000 0.196 175 E C 1.704 178.278 176.600 -0.042 0.000 0.939 175 E CA 1.244 57.671 56.400 0.045 0.000 0.884 175 E CB 0.471 30.220 29.700 0.080 0.000 0.850 175 E HN 0.367 nan 8.360 nan 0.000 0.481 176 T N -4.504 109.973 114.554 -0.130 0.000 3.000 176 T HA 0.307 4.622 4.350 -0.058 0.000 0.248 176 T C 1.678 176.096 174.700 -0.469 0.000 1.034 176 T CA 0.715 62.720 62.100 -0.158 0.000 1.060 176 T CB 0.674 69.561 68.868 0.031 0.000 0.983 176 T HN 0.204 nan 8.240 nan 0.000 0.482 177 G N 1.988 110.338 108.800 -0.749 0.000 2.225 177 G HA2 -0.257 3.668 3.960 -0.058 0.000 0.254 177 G HA3 -0.257 3.668 3.960 -0.058 0.000 0.254 177 G C 0.022 174.902 174.900 -0.033 0.000 0.988 177 G CA -0.001 44.538 45.100 -0.934 0.000 0.625 177 G HN 0.674 nan 8.290 nan 0.000 0.527 178 N N 0.144 118.805 118.700 -0.065 0.000 2.381 178 N HA 0.408 5.114 4.740 -0.058 0.000 0.241 178 N C -0.094 175.201 175.510 -0.357 0.000 1.279 178 N CA -0.020 52.920 53.050 -0.183 0.000 0.896 178 N CB 1.059 39.244 38.487 -0.504 0.000 1.118 178 N HN 0.448 nan 8.380 nan 0.000 0.438 179 L N 2.384 123.152 121.223 -0.759 0.000 2.298 179 L HA 0.371 4.676 4.340 -0.058 0.000 0.284 179 L C -1.617 174.844 176.870 -0.682 0.000 1.013 179 L CA -0.713 53.609 54.840 -0.864 0.000 0.824 179 L CB 0.059 41.161 42.059 -1.595 0.000 1.221 179 L HN 0.320 nan 8.230 nan 0.000 0.418 180 Y N 5.958 126.086 120.300 -0.287 0.000 2.353 180 Y HA 0.509 5.024 4.550 -0.058 0.000 0.340 180 Y C 0.144 176.001 175.900 -0.071 0.000 0.972 180 Y CA -0.716 57.325 58.100 -0.100 0.000 1.157 180 Y CB 0.756 39.286 38.460 0.117 0.000 1.157 180 Y HN 0.415 nan 8.280 nan 0.000 0.495 181 I N 3.051 123.642 120.570 0.035 0.000 2.315 181 I HA 0.293 4.428 4.170 -0.058 0.000 0.291 181 I C 0.936 177.152 176.117 0.164 0.000 1.006 181 I CA -0.370 60.959 61.300 0.049 0.000 1.265 181 I CB 1.730 39.671 38.000 -0.097 0.000 1.387 181 I HN 0.833 nan 8.210 nan 0.000 0.475 182 A N 6.121 129.087 122.820 0.242 0.000 1.929 182 A HA -0.019 4.266 4.320 -0.058 0.000 0.216 182 A C 1.080 178.699 177.584 0.058 0.000 1.176 182 A CA 1.206 53.332 52.037 0.148 0.000 0.628 182 A CB 0.121 19.161 19.000 0.067 0.000 0.816 182 A HN 0.713 nan 8.150 nan 0.000 0.444 183 K N -0.126 120.303 120.400 0.049 0.000 2.656 183 K HA 0.434 4.719 4.320 -0.058 0.000 0.253 183 K C -1.677 174.937 176.600 0.024 0.000 1.002 183 K CA -0.438 55.871 56.287 0.036 0.000 0.880 183 K CB 1.817 34.322 32.500 0.008 0.000 1.232 183 K HN -0.007 nan 8.250 nan 0.000 0.456 184 V N 4.701 124.628 119.914 0.023 0.000 2.529 184 V HA 0.056 4.141 4.120 -0.058 0.000 0.292 184 V C 0.442 176.544 176.094 0.013 0.000 1.028 184 V CA 0.223 62.527 62.300 0.007 0.000 1.074 184 V CB 0.859 32.684 31.823 0.004 0.000 0.958 184 V HN 0.690 nan 8.190 nan 0.000 0.481 185 E N 3.905 124.110 120.200 0.008 0.000 2.267 185 E HA 0.262 4.577 4.350 -0.058 0.000 0.258 185 E C 0.630 177.247 176.600 0.030 0.000 1.074 185 E CA -0.814 55.596 56.400 0.017 0.000 0.915 185 E CB 1.246 30.954 29.700 0.014 0.000 1.186 185 E HN 0.492 nan 8.360 nan 0.000 0.439 186 K N 0.554 120.976 120.400 0.037 0.000 2.366 186 K HA -0.073 4.212 4.320 -0.058 0.000 0.198 186 K C 1.590 178.235 176.600 0.074 0.000 1.044 186 K CA 0.988 57.306 56.287 0.051 0.000 0.973 186 K CB 0.080 32.606 32.500 0.044 0.000 0.767 186 K HN 0.403 nan 8.250 nan 0.000 0.475 187 S N 0.062 115.804 115.700 0.071 0.000 2.515 187 S HA -0.065 4.370 4.470 -0.058 0.000 0.231 187 S C 0.868 175.556 174.600 0.147 0.000 0.987 187 S CA 0.850 59.115 58.200 0.108 0.000 0.936 187 S CB 0.003 63.257 63.200 0.090 0.000 0.766 187 S HN 0.262 nan 8.310 nan 0.000 0.528 188 D N 1.487 121.932 120.400 0.076 0.000 2.323 188 D HA 0.096 4.701 4.640 -0.058 0.000 0.209 188 D C 0.893 177.332 176.300 0.233 0.000 0.973 188 D CA 0.216 54.212 54.000 -0.006 0.000 0.874 188 D CB -0.249 40.533 40.800 -0.030 0.000 0.930 188 D HN 0.416 nan 8.370 nan 0.000 0.521 189 V N 0.169 120.236 119.914 0.255 0.000 2.617 189 V HA 0.459 4.544 4.120 -0.058 0.000 0.304 189 V C 0.568 176.879 176.094 0.361 0.000 1.040 189 V CA 1.187 63.654 62.300 0.279 0.000 1.149 189 V CB 0.264 32.183 31.823 0.161 0.000 0.914 189 V HN 0.340 nan 8.190 nan 0.000 0.487 190 G N 5.118 114.114 108.800 0.328 0.000 2.399 190 G HA2 0.158 4.083 3.960 -0.058 0.000 0.256 190 G HA3 0.158 4.083 3.960 -0.058 0.000 0.256 190 G C -1.287 173.654 174.900 0.067 0.000 1.236 190 G CA -0.614 44.550 45.100 0.107 0.000 0.914 190 G HN 0.741 nan 8.290 nan 0.000 0.482 191 N N 0.372 118.987 118.700 -0.142 0.000 2.446 191 N HA 0.481 5.186 4.740 -0.058 0.000 0.265 191 N C -1.690 173.793 175.510 -0.045 0.000 0.975 191 N CA -0.118 52.912 53.050 -0.034 0.000 0.928 191 N CB 1.783 40.234 38.487 -0.061 0.000 1.160 191 N HN 0.356 nan 8.380 nan 0.000 0.495 192 Y N 0.557 121.011 120.300 0.257 0.000 2.331 192 Y HA 0.276 4.790 4.550 -0.060 0.000 0.338 192 Y C 0.998 177.121 175.900 0.372 0.000 0.976 192 Y CA -0.502 57.833 58.100 0.392 0.000 1.137 192 Y CB 1.730 40.406 38.460 0.360 0.000 1.172 192 Y HN 0.287 nan 8.280 nan 0.000 0.478 193 T N 2.486 117.278 114.554 0.396 0.000 2.893 193 T HA 0.426 4.741 4.350 -0.058 0.000 0.293 193 T C -1.199 173.269 174.700 -0.387 0.000 1.027 193 T CA -0.643 61.456 62.100 -0.000 0.000 0.988 193 T CB 0.944 69.763 68.868 -0.081 0.000 1.043 193 T HN 0.779 nan 8.240 nan 0.000 0.461 194 c N 5.070 123.113 118.600 -0.929 0.000 2.295 194 c HA 0.785 5.320 4.570 -0.058 0.000 0.331 194 c C 0.243 173.975 174.090 -0.597 0.000 1.280 194 c CA -0.449 55.086 56.329 -1.324 0.000 1.746 194 c CB -0.311 41.184 42.510 -1.691 0.000 2.328 194 c HN 0.872 nan 8.230 nan 0.000 0.521 195 V N 8.557 128.216 119.914 -0.425 0.000 2.370 195 V HA 0.632 4.717 4.120 -0.058 0.000 0.279 195 V C -0.161 175.812 176.094 -0.201 0.000 1.029 195 V CA -0.049 62.116 62.300 -0.226 0.000 0.870 195 V CB 1.427 33.151 31.823 -0.164 0.000 0.984 195 V HN 0.926 nan 8.190 nan 0.000 0.451 196 V N 6.318 126.130 119.914 -0.170 0.000 2.483 196 V HA 0.764 4.849 4.120 -0.058 0.000 0.295 196 V C -0.032 175.861 176.094 -0.334 0.000 1.035 196 V CA 0.264 62.372 62.300 -0.320 0.000 0.896 196 V CB 1.989 33.623 31.823 -0.315 0.000 0.986 196 V HN 0.977 nan 8.190 nan 0.000 0.447 197 T N 5.466 119.782 114.554 -0.396 0.000 2.841 197 T HA 0.369 4.684 4.350 -0.058 0.000 0.283 197 T C -0.399 174.121 174.700 -0.299 0.000 1.000 197 T CA -0.317 61.609 62.100 -0.292 0.000 0.977 197 T CB 1.023 69.764 68.868 -0.211 0.000 0.979 197 T HN 0.815 nan 8.240 nan 0.000 0.446 198 N N 2.298 120.868 118.700 -0.217 0.000 2.521 198 N HA 0.064 4.769 4.740 -0.058 0.000 0.236 198 N C 1.544 176.988 175.510 -0.111 0.000 1.067 198 N CA -0.181 52.771 53.050 -0.164 0.000 0.939 198 N CB 0.982 39.409 38.487 -0.101 0.000 1.201 198 N HN 0.757 nan 8.380 nan 0.000 0.511 199 T N -0.240 114.244 114.554 -0.117 0.000 2.869 199 T HA -0.129 4.186 4.350 -0.058 0.000 0.270 199 T C 1.746 176.408 174.700 -0.063 0.000 1.082 199 T CA 1.132 63.180 62.100 -0.087 0.000 1.123 199 T CB -0.142 68.678 68.868 -0.080 0.000 0.856 199 T HN 0.142 nan 8.240 nan 0.000 0.499 200 V N 2.511 122.391 119.914 -0.057 0.000 2.302 200 V HA -0.081 4.004 4.120 -0.058 0.000 0.243 200 V C 3.176 179.241 176.094 -0.048 0.000 1.036 200 V CA 2.081 64.353 62.300 -0.046 0.000 1.020 200 V CB -1.019 30.780 31.823 -0.039 0.000 0.657 200 V HN 0.804 nan 8.190 nan 0.000 0.453 201 T N -3.577 110.952 114.554 -0.043 0.000 3.051 201 T HA 0.024 4.339 4.350 -0.058 0.000 0.255 201 T C 1.282 175.967 174.700 -0.025 0.000 1.085 201 T CA 0.738 62.812 62.100 -0.044 0.000 1.109 201 T CB -0.200 68.647 68.868 -0.036 0.000 0.921 201 T HN 0.371 nan 8.240 nan 0.000 0.488 202 N N 1.022 119.708 118.700 -0.023 0.000 2.878 202 N HA -0.220 4.485 4.740 -0.058 0.000 0.247 202 N C -0.140 175.384 175.510 0.023 0.000 1.021 202 N CA 0.839 53.875 53.050 -0.024 0.000 0.873 202 N CB -2.470 35.999 38.487 -0.029 0.000 1.128 202 N HN 0.914 nan 8.380 nan 0.000 0.571 203 H N 0.828 119.849 119.070 -0.081 0.000 2.871 203 H HA 0.217 4.740 4.556 -0.055 0.000 0.355 203 H C -0.021 175.256 175.328 -0.084 0.000 1.092 203 H CA 0.412 56.417 56.048 -0.072 0.000 1.420 203 H CB 0.584 30.310 29.762 -0.060 0.000 1.400 203 H HN 0.159 nan 8.280 nan 0.000 0.604 204 K N 4.057 124.331 120.400 -0.211 0.000 2.513 204 K HA 0.324 4.610 4.320 -0.058 0.000 0.251 204 K C -1.660 174.774 176.600 -0.276 0.000 0.939 204 K CA -0.810 55.332 56.287 -0.240 0.000 0.793 204 K CB 1.867 34.308 32.500 -0.097 0.000 1.241 204 K HN 0.452 nan 8.250 nan 0.000 0.431 205 V N 1.606 121.378 119.914 -0.237 0.000 2.789 205 V HA 0.629 4.714 4.120 -0.058 0.000 0.311 205 V C -0.960 175.144 176.094 0.016 0.000 1.073 205 V CA -1.085 61.157 62.300 -0.097 0.000 0.921 205 V CB 1.603 33.370 31.823 -0.093 0.000 1.009 205 V HN 0.619 nan 8.190 nan 0.000 0.426 206 L N 3.777 125.010 121.223 0.017 0.000 2.317 206 L HA 0.832 5.137 4.340 -0.058 0.000 0.281 206 L C 0.994 177.726 176.870 -0.231 0.000 1.024 206 L CA -0.307 54.479 54.840 -0.090 0.000 0.810 206 L CB 1.489 43.483 42.059 -0.109 0.000 1.240 206 L HN 0.964 nan 8.230 nan 0.000 0.427 207 G N 2.165 110.549 108.800 -0.695 0.000 2.547 207 G HA2 0.545 4.470 3.960 -0.058 0.000 0.291 207 G HA3 0.545 4.470 3.960 -0.058 0.000 0.291 207 G C -2.656 171.836 174.900 -0.680 0.000 1.211 207 G CA -1.229 42.966 45.100 -1.508 0.000 0.950 207 G HN 0.344 nan 8.290 nan 0.000 0.504 208 P HA 0.238 nan 4.420 nan 0.000 0.271 208 P C -2.456 174.750 177.300 -0.157 0.000 1.216 208 P CA -0.914 62.045 63.100 -0.235 0.000 0.776 208 P CB 0.438 32.053 31.700 -0.141 0.000 0.881 209 P HA 0.137 nan 4.420 nan 0.000 0.276 209 P C -0.491 176.845 177.300 0.059 0.000 1.235 209 P CA 0.050 63.154 63.100 0.007 0.000 0.772 209 P CB 0.402 32.100 31.700 -0.002 0.000 0.871 210 T N 3.952 118.594 114.554 0.147 0.000 2.770 210 T HA 0.542 4.857 4.350 -0.058 0.000 0.283 210 T C -2.752 172.073 174.700 0.208 0.000 0.988 210 T CA -2.768 59.427 62.100 0.158 0.000 0.957 210 T CB 0.313 69.282 68.868 0.169 0.000 0.930 210 T HN 0.084 nan 8.240 nan 0.000 0.443 211 P HA 0.464 nan 4.420 nan 0.000 0.284 211 P C -1.231 176.172 177.300 0.172 0.000 1.253 211 P CA -0.760 62.434 63.100 0.157 0.000 0.800 211 P CB 0.736 32.491 31.700 0.091 0.000 0.961 212 L N 2.987 124.343 121.223 0.221 0.000 2.370 212 L HA 0.839 5.144 4.340 -0.058 0.000 0.266 212 L C -0.838 176.119 176.870 0.144 0.000 1.002 212 L CA -0.769 54.170 54.840 0.166 0.000 0.818 212 L CB 1.594 43.752 42.059 0.164 0.000 1.325 212 L HN 0.416 nan 8.230 nan 0.000 0.418 213 I N -0.140 120.485 120.570 0.093 0.000 3.095 213 I HA 0.557 4.693 4.170 -0.058 0.000 0.310 213 I C -1.382 174.768 176.117 0.055 0.000 1.196 213 I CA -1.110 60.235 61.300 0.076 0.000 0.985 213 I CB 2.333 40.368 38.000 0.059 0.000 1.250 213 I HN 0.637 nan 8.210 nan 0.000 0.446 214 L N 3.047 124.300 121.223 0.049 0.000 2.326 214 L HA 0.506 4.811 4.340 -0.058 0.000 0.278 214 L C 0.390 177.275 176.870 0.026 0.000 1.092 214 L CA -0.559 54.303 54.840 0.035 0.000 0.810 214 L CB 0.921 43.002 42.059 0.036 0.000 1.153 214 L HN 0.637 nan 8.230 nan 0.000 0.439 215 R N 1.452 121.963 120.500 0.018 0.000 2.615 215 R HA 0.044 4.349 4.340 -0.058 0.000 0.270 215 R C 0.565 176.872 176.300 0.011 0.000 1.081 215 R CA -0.400 55.708 56.100 0.012 0.000 1.154 215 R CB 0.460 30.763 30.300 0.005 0.000 1.063 215 R HN 0.468 nan 8.270 nan 0.000 0.519 216 N N 0.504 119.209 118.700 0.009 0.000 2.280 216 N HA -0.099 4.607 4.740 -0.058 0.000 0.192 216 N C 0.757 176.269 175.510 0.004 0.000 1.109 216 N CA 0.346 53.400 53.050 0.008 0.000 0.855 216 N CB 0.095 38.587 38.487 0.008 0.000 0.974 216 N HN 0.510 nan 8.380 nan 0.000 0.482 217 D N -0.361 120.040 120.400 0.001 0.000 2.205 217 D HA -0.081 4.524 4.640 -0.058 0.000 0.190 217 D C 0.594 176.891 176.300 -0.004 0.000 1.002 217 D CA 1.913 55.911 54.000 -0.003 0.000 0.848 217 D CB -0.153 40.643 40.800 -0.006 0.000 0.975 217 D HN 0.360 nan 8.370 nan 0.000 0.449 218 G N -2.063 106.735 108.800 -0.004 0.000 2.338 218 G HA2 0.353 4.278 3.960 -0.058 0.000 0.295 218 G HA3 0.353 4.278 3.960 -0.058 0.000 0.295 218 G C -1.622 173.276 174.900 -0.005 0.000 1.461 218 G CA -0.246 44.852 45.100 -0.004 0.000 0.817 218 G HN 0.130 nan 8.290 nan 0.000 0.556 219 V N 1.681 121.594 119.914 -0.002 0.000 2.509 219 V HA 0.518 4.603 4.120 -0.058 0.000 0.284 219 V C 0.880 176.972 176.094 -0.003 0.000 1.047 219 V CA -0.428 61.873 62.300 0.002 0.000 0.952 219 V CB 1.549 33.378 31.823 0.009 0.000 0.988 219 V HN 0.798 nan 8.190 nan 0.000 0.469 220 M N 3.634 123.232 119.600 -0.004 0.000 2.211 220 M HA 0.483 4.928 4.480 -0.058 0.000 0.356 220 M C 0.635 176.951 176.300 0.026 0.000 1.216 220 M CA -0.002 55.288 55.300 -0.018 0.000 1.134 220 M CB 0.804 33.371 32.600 -0.055 0.000 1.564 220 M HN 0.824 nan 8.290 nan 0.000 0.463 221 G N 3.223 112.038 108.800 0.024 0.000 2.547 221 G HA2 0.282 4.207 3.960 -0.058 0.000 0.291 221 G HA3 0.282 4.207 3.960 -0.058 0.000 0.291 221 G C -0.915 174.080 174.900 0.157 0.000 1.211 221 G CA -0.662 44.475 45.100 0.062 0.000 0.950 221 G HN 0.791 nan 8.290 nan 0.000 0.504 222 E N -0.442 119.834 120.200 0.127 0.000 2.414 222 E HA 0.274 4.589 4.350 -0.058 0.000 0.263 222 E C -0.894 175.835 176.600 0.213 0.000 1.000 222 E CA 0.683 57.163 56.400 0.134 0.000 0.914 222 E CB 0.486 30.204 29.700 0.031 0.000 0.948 222 E HN 0.538 nan 8.360 nan 0.000 0.444 223 Y N -1.542 118.735 120.300 -0.038 0.000 2.625 223 Y HA 0.395 4.910 4.550 -0.059 0.000 0.338 223 Y C -0.248 175.621 175.900 -0.052 0.000 1.123 223 Y CA -1.476 56.600 58.100 -0.041 0.000 1.046 223 Y CB 0.742 39.180 38.460 -0.037 0.000 1.299 223 Y HN 0.274 nan 8.280 nan 0.000 0.464 224 E N 2.645 122.837 120.200 -0.013 0.000 2.467 224 E HA 0.066 4.381 4.350 -0.058 0.000 0.264 224 E C -2.388 174.073 176.600 -0.232 0.000 1.020 224 E CA -1.374 54.962 56.400 -0.107 0.000 0.945 224 E CB 0.333 30.018 29.700 -0.025 0.000 0.942 224 E HN 0.377 nan 8.360 nan 0.000 0.449 225 P HA 0.067 nan 4.420 nan 0.000 0.271 225 P C -0.901 176.302 177.300 -0.162 0.000 1.216 225 P CA 0.018 62.955 63.100 -0.271 0.000 0.771 225 P CB 0.550 32.091 31.700 -0.265 0.000 0.864 226 K N 4.302 124.627 120.400 -0.125 0.000 2.483 226 K HA 0.367 4.652 4.320 -0.058 0.000 0.256 226 K C -0.655 175.890 176.600 -0.090 0.000 0.961 226 K CA -0.547 55.702 56.287 -0.062 0.000 0.873 226 K CB -0.168 32.349 32.500 0.027 0.000 1.107 226 K HN 0.334 nan 8.250 nan 0.000 0.432 227 I N 3.758 124.259 120.570 -0.115 0.000 2.668 227 I HA -0.015 4.120 4.170 -0.058 0.000 0.285 227 I C 0.975 177.054 176.117 -0.063 0.000 1.168 227 I CA 0.353 61.575 61.300 -0.130 0.000 1.424 227 I CB 0.853 38.766 38.000 -0.145 0.000 1.377 227 I HN 0.743 nan 8.210 nan 0.000 0.560 228 E N 5.487 125.663 120.200 -0.040 0.000 2.434 228 E HA 0.119 4.434 4.350 -0.058 0.000 0.207 228 E C -0.548 176.070 176.600 0.030 0.000 0.929 228 E CA 0.353 56.783 56.400 0.049 0.000 1.001 228 E CB 0.682 30.491 29.700 0.182 0.000 1.016 228 E HN 0.430 nan 8.360 nan 0.000 0.502 229 V N 1.663 121.528 119.914 -0.080 0.000 2.483 229 V HA 0.540 4.625 4.120 -0.058 0.000 0.297 229 V C -0.530 175.554 176.094 -0.017 0.000 1.027 229 V CA -0.912 61.353 62.300 -0.059 0.000 0.855 229 V CB 1.395 33.109 31.823 -0.181 0.000 0.995 229 V HN 0.032 nan 8.190 nan 0.000 0.424 230 Q N 3.013 122.815 119.800 0.004 0.000 2.458 230 Q HA 0.698 5.003 4.340 -0.058 0.000 0.282 230 Q C -1.068 174.969 176.000 0.062 0.000 1.106 230 Q CA -0.863 54.919 55.803 -0.035 0.000 0.814 230 Q CB 3.133 31.747 28.738 -0.206 0.000 1.425 230 Q HN 0.767 nan 8.270 nan 0.000 0.437 231 F N -1.243 118.762 119.950 0.092 0.000 2.375 231 F HA 0.586 5.077 4.527 -0.059 0.000 0.333 231 F C -2.210 173.628 175.800 0.064 0.000 1.104 231 F CA -2.626 55.425 58.000 0.086 0.000 1.149 231 F CB -0.525 38.539 39.000 0.107 0.000 1.190 231 F HN 0.229 nan 8.300 nan 0.000 0.533 232 P HA -0.055 nan 4.420 nan 0.000 0.269 232 P C 0.352 177.672 177.300 0.034 0.000 1.205 232 P CA 0.106 63.241 63.100 0.059 0.000 0.780 232 P CB 0.538 32.292 31.700 0.091 0.000 0.858 233 E N -0.710 119.491 120.200 0.002 0.000 2.204 233 E HA -0.051 4.264 4.350 -0.058 0.000 0.194 233 E C -0.102 176.548 176.600 0.082 0.000 0.989 233 E CA 1.081 57.488 56.400 0.012 0.000 0.824 233 E CB -0.011 29.687 29.700 -0.002 0.000 0.756 233 E HN 0.507 nan 8.360 nan 0.000 0.477 234 T N 0.603 115.208 114.554 0.084 0.000 2.848 234 T HA 0.420 4.735 4.350 -0.058 0.000 0.285 234 T C -0.574 174.180 174.700 0.089 0.000 0.995 234 T CA -0.625 61.532 62.100 0.095 0.000 0.970 234 T CB 2.529 71.435 68.868 0.064 0.000 0.976 234 T HN -0.255 nan 8.240 nan 0.000 0.441 235 V N 4.639 124.608 119.914 0.091 0.000 2.357 235 V HA 0.345 4.430 4.120 -0.058 0.000 0.281 235 V C -2.539 173.548 176.094 -0.013 0.000 1.015 235 V CA -2.158 60.166 62.300 0.041 0.000 0.827 235 V CB 1.199 33.044 31.823 0.038 0.000 1.018 235 V HN 0.668 nan 8.190 nan 0.000 0.432 236 P HA 0.278 nan 4.420 nan 0.000 0.263 236 P C -0.503 176.780 177.300 -0.028 0.000 1.195 236 P CA 0.342 63.444 63.100 0.003 0.000 0.762 236 P CB 0.718 32.369 31.700 -0.081 0.000 0.799 237 A N 2.811 125.558 122.820 -0.123 0.000 2.363 237 A HA 0.300 4.585 4.320 -0.058 0.000 0.296 237 A C -0.122 176.965 177.584 -0.828 0.000 1.237 237 A CA -0.639 51.039 52.037 -0.599 0.000 0.773 237 A CB 0.380 18.580 19.000 -1.333 0.000 1.153 237 A HN 0.493 nan 8.150 nan 0.000 0.473 238 E N 2.534 122.193 120.200 -0.901 0.000 2.338 238 E HA 0.195 4.510 4.350 -0.058 0.000 0.272 238 E C 0.259 176.452 176.600 -0.678 0.000 1.029 238 E CA -0.449 55.176 56.400 -1.291 0.000 0.872 238 E CB 0.587 29.768 29.700 -0.865 0.000 1.015 238 E HN 0.653 nan 8.360 nan 0.000 0.417 239 K N 3.130 123.112 120.400 -0.696 0.000 2.448 239 K HA 0.148 4.433 4.320 -0.058 0.000 0.278 239 K C 0.776 177.316 176.600 -0.099 0.000 1.009 239 K CA 0.477 56.640 56.287 -0.206 0.000 0.995 239 K CB 0.676 33.101 32.500 -0.124 0.000 0.917 239 K HN 0.681 nan 8.250 nan 0.000 0.481 240 G N 1.960 110.780 108.800 0.033 0.000 2.454 240 G HA2 -0.372 3.553 3.960 -0.058 0.000 0.225 240 G HA3 -0.372 3.553 3.960 -0.058 0.000 0.225 240 G C 0.440 175.336 174.900 -0.006 0.000 1.138 240 G CA 0.356 45.460 45.100 0.006 0.000 0.667 240 G HN 1.126 nan 8.290 nan 0.000 0.512 241 T N -1.239 113.283 114.554 -0.053 0.000 2.652 241 T HA 0.483 4.798 4.350 -0.058 0.000 0.319 241 T C 0.500 175.184 174.700 -0.026 0.000 1.029 241 T CA 1.216 63.277 62.100 -0.065 0.000 0.990 241 T CB 1.527 70.318 68.868 -0.127 0.000 1.098 241 T HN 1.411 nan 8.240 nan 0.000 0.520 242 T N 0.690 115.214 114.554 -0.049 0.000 2.864 242 T HA 0.507 4.822 4.350 -0.058 0.000 0.310 242 T C -0.378 174.272 174.700 -0.083 0.000 1.040 242 T CA -0.756 61.322 62.100 -0.037 0.000 0.977 242 T CB -0.211 68.638 68.868 -0.033 0.000 0.976 242 T HN 0.949 nan 8.240 nan 0.000 0.459 243 V N 3.197 123.045 119.914 -0.110 0.000 2.481 243 V HA 0.714 4.799 4.120 -0.058 0.000 0.286 243 V C -0.385 175.604 176.094 -0.174 0.000 1.042 243 V CA -0.844 61.346 62.300 -0.183 0.000 0.928 243 V CB 0.820 32.443 31.823 -0.333 0.000 0.986 243 V HN 0.847 nan 8.190 nan 0.000 0.462 244 K N 5.271 125.577 120.400 -0.157 0.000 2.207 244 K HA 0.764 5.049 4.320 -0.058 0.000 0.255 244 K C -1.190 175.303 176.600 -0.179 0.000 0.941 244 K CA -0.602 55.589 56.287 -0.160 0.000 0.825 244 K CB 2.283 34.735 32.500 -0.080 0.000 1.119 244 K HN 0.676 nan 8.250 nan 0.000 0.430 245 L N 2.286 123.349 121.223 -0.267 0.000 2.356 245 L HA 0.396 4.701 4.340 -0.058 0.000 0.277 245 L C -0.334 176.585 176.870 0.080 0.000 0.996 245 L CA -0.722 53.975 54.840 -0.238 0.000 0.822 245 L CB 1.832 43.477 42.059 -0.690 0.000 1.256 245 L HN 0.571 nan 8.230 nan 0.000 0.413 246 E N 1.872 122.270 120.200 0.330 0.000 2.191 246 E HA 0.486 4.801 4.350 -0.058 0.000 0.278 246 E C -1.289 175.613 176.600 0.504 0.000 0.972 246 E CA -0.441 56.213 56.400 0.424 0.000 0.804 246 E CB 2.386 32.297 29.700 0.351 0.000 1.110 246 E HN 0.457 nan 8.360 nan 0.000 0.394 247 c N 4.765 123.557 118.600 0.321 0.000 2.924 247 c HA 0.551 5.086 4.570 -0.058 0.000 0.400 247 c C -1.893 172.110 174.090 -0.145 0.000 1.032 247 c CA -0.652 55.719 56.329 0.070 0.000 1.236 247 c CB -0.241 42.237 42.510 -0.054 0.000 1.660 247 c HN 0.794 nan 8.230 nan 0.000 0.510 248 F N 4.364 124.062 119.950 -0.420 0.000 2.608 248 F HA 0.817 5.313 4.527 -0.053 0.000 0.309 248 F C -0.362 175.236 175.800 -0.335 0.000 1.103 248 F CA 0.234 57.919 58.000 -0.526 0.000 0.954 248 F CB 1.734 40.169 39.000 -0.941 0.000 1.267 248 F HN 0.887 nan 8.300 nan 0.000 0.444 249 A N 5.078 127.361 122.820 -0.895 0.000 2.430 249 A HA 0.875 5.160 4.320 -0.058 0.000 0.300 249 A C -1.568 175.688 177.584 -0.548 0.000 1.124 249 A CA -0.787 50.931 52.037 -0.532 0.000 0.766 249 A CB 1.408 20.160 19.000 -0.413 0.000 1.328 249 A HN 0.791 nan 8.150 nan 0.000 0.424 250 L N 0.270 121.355 121.223 -0.232 0.000 2.440 250 L HA 0.859 5.164 4.340 -0.058 0.000 0.262 250 L C 0.802 177.506 176.870 -0.277 0.000 1.072 250 L CA -0.193 54.565 54.840 -0.137 0.000 0.798 250 L CB 1.107 43.203 42.059 0.062 0.000 1.307 250 L HN 1.246 nan 8.230 nan 0.000 0.475 251 G N 0.248 108.847 108.800 -0.336 0.000 2.334 251 G HA2 -0.065 3.860 3.960 -0.058 0.000 0.566 251 G HA3 -0.065 3.860 3.960 -0.058 0.000 0.566 251 G C -1.945 172.606 174.900 -0.582 0.000 1.413 251 G CA -0.822 43.739 45.100 -0.898 0.000 0.993 251 G HN 0.722 nan 8.290 nan 0.000 0.642 252 N N 1.094 119.387 118.700 -0.678 0.000 2.399 252 N HA 0.734 5.439 4.740 -0.058 0.000 0.284 252 N C -2.544 172.850 175.510 -0.193 0.000 1.025 252 N CA -1.594 51.318 53.050 -0.231 0.000 0.885 252 N CB 2.840 41.334 38.487 0.012 0.000 1.339 252 N HN 0.342 nan 8.380 nan 0.000 0.487 253 P HA 0.013 nan 4.420 nan 0.000 0.275 253 P C -0.701 176.503 177.300 -0.160 0.000 1.270 253 P CA -0.437 62.593 63.100 -0.115 0.000 0.791 253 P CB 0.527 32.176 31.700 -0.085 0.000 1.089 254 V N 1.727 121.568 119.914 -0.121 0.000 2.458 254 V HA 0.038 4.123 4.120 -0.058 0.000 0.287 254 V C -1.870 174.118 176.094 -0.175 0.000 1.009 254 V CA -0.695 61.522 62.300 -0.138 0.000 1.091 254 V CB -0.873 30.905 31.823 -0.076 0.000 0.960 254 V HN 0.548 nan 8.190 nan 0.000 0.476 255 P HA 0.233 nan 4.420 nan 0.000 0.271 255 P C 0.043 177.199 177.300 -0.241 0.000 1.218 255 P CA -0.086 62.852 63.100 -0.270 0.000 0.780 255 P CB 0.391 31.874 31.700 -0.362 0.000 0.901 256 T N -0.021 114.418 114.554 -0.192 0.000 2.929 256 T HA 0.634 4.949 4.350 -0.058 0.000 0.284 256 T C 0.068 174.653 174.700 -0.192 0.000 1.014 256 T CA -0.747 61.261 62.100 -0.153 0.000 1.051 256 T CB 0.592 69.399 68.868 -0.102 0.000 1.028 256 T HN 0.078 nan 8.240 nan 0.000 0.485 257 I N 2.185 122.656 120.570 -0.165 0.000 2.441 257 I HA 0.596 4.731 4.170 -0.058 0.000 0.295 257 I C -0.526 175.464 176.117 -0.213 0.000 0.994 257 I CA -1.129 60.024 61.300 -0.245 0.000 1.144 257 I CB 1.230 39.092 38.000 -0.230 0.000 1.314 257 I HN 0.648 nan 8.210 nan 0.000 0.445 258 L N 5.796 126.817 121.223 -0.338 0.000 2.371 258 L HA 0.664 4.969 4.340 -0.058 0.000 0.262 258 L C -2.024 174.625 176.870 -0.368 0.000 1.006 258 L CA -0.204 54.512 54.840 -0.207 0.000 0.818 258 L CB 2.366 44.361 42.059 -0.106 0.000 1.354 258 L HN 0.498 nan 8.230 nan 0.000 0.415 259 W N 4.241 125.557 121.300 0.027 0.000 2.600 259 W HA 0.778 5.402 4.660 -0.060 0.000 0.325 259 W C -0.334 176.210 176.519 0.043 0.000 1.034 259 W CA -0.398 56.981 57.345 0.057 0.000 1.226 259 W CB 1.669 31.170 29.460 0.068 0.000 1.379 259 W HN 0.304 nan 8.180 nan 0.000 0.466 260 R N 1.442 122.085 120.500 0.237 0.000 2.912 260 R HA 0.706 5.011 4.340 -0.058 0.000 0.262 260 R C -0.575 175.741 176.300 0.027 0.000 1.057 260 R CA -1.502 54.662 56.100 0.106 0.000 0.981 260 R CB 2.035 32.360 30.300 0.042 0.000 1.201 260 R HN 0.354 nan 8.270 nan 0.000 0.484 261 R N 0.403 120.845 120.500 -0.097 0.000 2.295 261 R HA 0.307 4.612 4.340 -0.058 0.000 0.324 261 R C 0.256 176.481 176.300 -0.126 0.000 0.968 261 R CA -0.363 55.582 56.100 -0.258 0.000 0.837 261 R CB 1.687 31.782 30.300 -0.341 0.000 1.133 261 R HN 0.763 nan 8.270 nan 0.000 0.450 262 A N 2.401 125.168 122.820 -0.090 0.000 2.277 262 A HA -0.134 4.151 4.320 -0.058 0.000 0.208 262 A C 0.333 177.896 177.584 -0.035 0.000 1.202 262 A CA 1.129 53.148 52.037 -0.031 0.000 0.762 262 A CB -0.449 18.556 19.000 0.008 0.000 0.770 262 A HN 0.799 nan 8.150 nan 0.000 0.487 263 D N -3.661 116.703 120.400 -0.060 0.000 2.538 263 D HA 0.369 4.974 4.640 -0.058 0.000 0.231 263 D C 1.074 177.347 176.300 -0.045 0.000 1.229 263 D CA 0.440 54.414 54.000 -0.045 0.000 0.828 263 D CB -0.372 40.401 40.800 -0.044 0.000 1.035 263 D HN 0.386 nan 8.370 nan 0.000 0.495 264 G N 0.674 109.447 108.800 -0.046 0.000 2.412 264 G HA2 -0.397 3.528 3.960 -0.058 0.000 0.252 264 G HA3 -0.397 3.528 3.960 -0.058 0.000 0.252 264 G C 0.405 175.281 174.900 -0.041 0.000 1.038 264 G CA 0.353 45.431 45.100 -0.036 0.000 0.628 264 G HN 0.453 nan 8.290 nan 0.000 0.531 265 K N 1.812 122.179 120.400 -0.054 0.000 2.527 265 K HA 0.296 4.581 4.320 -0.058 0.000 0.278 265 K C -2.106 174.464 176.600 -0.049 0.000 0.981 265 K CA -0.783 55.473 56.287 -0.053 0.000 1.009 265 K CB 0.290 32.751 32.500 -0.065 0.000 0.895 265 K HN 0.186 nan 8.250 nan 0.000 0.493 266 P HA 0.015 nan 4.420 nan 0.000 0.269 266 P C -0.138 177.152 177.300 -0.017 0.000 1.215 266 P CA -0.393 62.696 63.100 -0.018 0.000 0.780 266 P CB 0.410 32.102 31.700 -0.014 0.000 0.898 267 I N 1.375 121.948 120.570 0.005 0.000 2.938 267 I HA 0.048 4.183 4.170 -0.058 0.000 0.285 267 I C 1.623 177.746 176.117 0.011 0.000 1.182 267 I CA 0.424 61.739 61.300 0.025 0.000 1.388 267 I CB 0.443 38.476 38.000 0.056 0.000 1.390 267 I HN 0.475 nan 8.210 nan 0.000 0.600 268 A N 4.959 127.789 122.820 0.016 0.000 2.032 268 A HA -0.169 4.116 4.320 -0.058 0.000 0.221 268 A C 1.979 179.554 177.584 -0.015 0.000 1.165 268 A CA 1.814 53.843 52.037 -0.012 0.000 0.645 268 A CB -0.434 18.552 19.000 -0.024 0.000 0.807 268 A HN 0.848 nan 8.150 nan 0.000 0.453 269 R N -1.407 119.089 120.500 -0.006 0.000 3.569 269 R HA -0.276 4.029 4.340 -0.058 0.000 0.372 269 R C 1.326 177.619 176.300 -0.011 0.000 0.548 269 R CA 2.405 58.501 56.100 -0.007 0.000 1.528 269 R CB -1.829 28.466 30.300 -0.008 0.000 1.868 269 R HN 0.725 nan 8.270 nan 0.000 0.376 270 K N 0.530 120.920 120.400 -0.017 0.000 2.366 270 K HA 0.305 4.590 4.320 -0.058 0.000 0.198 270 K C 0.862 177.448 176.600 -0.022 0.000 1.044 270 K CA 0.980 57.256 56.287 -0.018 0.000 0.973 270 K CB 0.054 32.541 32.500 -0.022 0.000 0.767 270 K HN 0.314 nan 8.250 nan 0.000 0.475 271 A N 2.283 125.086 122.820 -0.027 0.000 2.520 271 A HA 0.163 4.448 4.320 -0.058 0.000 0.245 271 A C -0.366 177.187 177.584 -0.052 0.000 1.072 271 A CA -0.383 51.624 52.037 -0.050 0.000 0.761 271 A CB 0.112 19.081 19.000 -0.051 0.000 1.004 271 A HN 0.396 nan 8.150 nan 0.000 0.499 272 R N 1.054 121.513 120.500 -0.068 0.000 2.797 272 R HA 0.758 5.063 4.340 -0.058 0.000 0.251 272 R C -0.951 175.311 176.300 -0.062 0.000 1.107 272 R CA -0.945 55.132 56.100 -0.040 0.000 1.084 272 R CB 1.005 31.302 30.300 -0.006 0.000 1.205 272 R HN 0.642 nan 8.270 nan 0.000 0.515 273 R N 0.562 121.058 120.500 -0.007 0.000 2.483 273 R HA 0.372 4.677 4.340 -0.058 0.000 0.303 273 R C -0.941 175.406 176.300 0.078 0.000 0.987 273 R CA -0.459 55.653 56.100 0.019 0.000 0.881 273 R CB 0.976 31.300 30.300 0.041 0.000 1.177 273 R HN 0.524 nan 8.270 nan 0.000 0.451 274 H N 1.672 120.767 119.070 0.042 0.000 2.960 274 H HA 0.418 4.940 4.556 -0.057 0.000 0.303 274 H C -0.484 174.921 175.328 0.129 0.000 1.412 274 H CA -0.591 55.502 56.048 0.075 0.000 1.227 274 H CB 1.359 31.154 29.762 0.055 0.000 1.912 274 H HN 0.319 nan 8.280 nan 0.000 0.583 275 K N 0.933 121.704 120.400 0.618 0.000 3.150 275 K HA -0.181 4.105 4.320 -0.058 0.000 0.267 275 K C 0.071 176.849 176.600 0.297 0.000 1.028 275 K CA 1.003 57.555 56.287 0.441 0.000 0.753 275 K CB -2.136 30.630 32.500 0.443 0.000 1.288 275 K HN 0.910 nan 8.250 nan 0.000 0.473 276 S N -1.072 114.732 115.700 0.175 0.000 3.631 276 S HA -0.284 4.151 4.470 -0.058 0.000 0.366 276 S C 0.362 175.056 174.600 0.157 0.000 0.993 276 S CA 1.344 59.620 58.200 0.127 0.000 1.167 276 S CB -1.811 61.469 63.200 0.132 0.000 0.909 276 S HN 0.642 nan 8.310 nan 0.000 0.478 277 N N -1.263 117.543 118.700 0.176 0.000 2.714 277 N HA -0.204 4.502 4.740 -0.058 0.000 0.250 277 N C 0.873 176.592 175.510 0.349 0.000 1.117 277 N CA 0.812 54.017 53.050 0.258 0.000 0.719 277 N CB -1.460 37.157 38.487 0.217 0.000 1.081 277 N HN 0.969 nan 8.380 nan 0.000 0.557 278 G N -0.498 108.468 108.800 0.276 0.000 2.777 278 G HA2 0.272 4.197 3.960 -0.058 0.000 0.211 278 G HA3 0.272 4.197 3.960 -0.058 0.000 0.211 278 G C 0.517 175.619 174.900 0.336 0.000 1.149 278 G CA 0.279 45.474 45.100 0.159 0.000 0.785 278 G HN 0.327 nan 8.290 nan 0.000 0.536 279 I N 0.397 121.182 120.570 0.360 0.000 2.582 279 I HA 0.382 4.518 4.170 -0.058 0.000 0.292 279 I C -1.498 174.537 176.117 -0.136 0.000 1.066 279 I CA -0.927 60.496 61.300 0.205 0.000 1.053 279 I CB 2.646 40.769 38.000 0.204 0.000 1.241 279 I HN -0.137 nan 8.210 nan 0.000 0.421 280 L N 6.244 127.111 121.223 -0.592 0.000 2.313 280 L HA 0.479 4.784 4.340 -0.058 0.000 0.283 280 L C -0.556 176.036 176.870 -0.464 0.000 1.013 280 L CA 0.116 54.453 54.840 -0.838 0.000 0.816 280 L CB 1.256 42.295 42.059 -1.700 0.000 1.236 280 L HN 0.507 nan 8.230 nan 0.000 0.419 281 E N 5.426 125.455 120.200 -0.285 0.000 2.179 281 E HA 0.495 4.810 4.350 -0.058 0.000 0.275 281 E C -1.133 175.382 176.600 -0.141 0.000 0.945 281 E CA -0.521 55.773 56.400 -0.177 0.000 0.792 281 E CB 2.268 31.912 29.700 -0.095 0.000 1.125 281 E HN 0.518 nan 8.360 nan 0.000 0.397 282 I N 4.569 125.082 120.570 -0.095 0.000 2.466 282 I HA 0.258 4.393 4.170 -0.058 0.000 0.279 282 I C -2.471 173.667 176.117 0.035 0.000 1.033 282 I CA -2.212 59.080 61.300 -0.013 0.000 1.123 282 I CB 1.473 39.517 38.000 0.074 0.000 1.237 282 I HN 0.150 nan 8.210 nan 0.000 0.460 283 P HA 0.137 nan 4.420 nan 0.000 0.278 283 P C -0.287 177.036 177.300 0.038 0.000 1.238 283 P CA -0.278 62.831 63.100 0.016 0.000 0.794 283 P CB 0.489 32.187 31.700 -0.003 0.000 0.955 284 N N 1.176 119.902 118.700 0.044 0.000 2.614 284 N HA -0.241 4.464 4.740 -0.058 0.000 0.276 284 N C -1.229 174.333 175.510 0.087 0.000 1.119 284 N CA 0.241 53.321 53.050 0.050 0.000 0.742 284 N CB -1.610 36.887 38.487 0.017 0.000 0.900 284 N HN 0.254 nan 8.380 nan 0.000 0.549 285 F N 1.802 121.743 119.950 -0.016 0.000 2.538 285 F HA 0.261 4.753 4.527 -0.058 0.000 0.371 285 F C 0.893 176.787 175.800 0.157 0.000 1.087 285 F CA 0.525 58.545 58.000 0.035 0.000 1.250 285 F CB 0.568 39.560 39.000 -0.013 0.000 1.110 285 F HN 0.297 nan 8.300 nan 0.000 0.570 286 Q N 4.011 123.667 119.800 -0.240 0.000 2.458 286 Q HA 0.202 4.507 4.340 -0.058 0.000 0.282 286 Q C 0.678 176.392 176.000 -0.477 0.000 1.106 286 Q CA -0.754 54.964 55.803 -0.143 0.000 0.814 286 Q CB 1.577 30.200 28.738 -0.192 0.000 1.425 286 Q HN 0.705 nan 8.270 nan 0.000 0.437 287 Q N 0.295 119.519 119.800 -0.960 0.000 2.268 287 Q HA -0.238 4.067 4.340 -0.058 0.000 0.210 287 Q C 0.912 176.649 176.000 -0.439 0.000 0.988 287 Q CA 1.771 56.940 55.803 -1.056 0.000 0.883 287 Q CB 0.160 28.354 28.738 -0.907 0.000 0.911 287 Q HN 0.511 nan 8.270 nan 0.000 0.430 288 E N 0.648 120.634 120.200 -0.358 0.000 2.107 288 E HA -0.120 4.196 4.350 -0.058 0.000 0.191 288 E C 1.103 177.580 176.600 -0.205 0.000 0.982 288 E CA 0.955 57.218 56.400 -0.228 0.000 0.809 288 E CB 0.106 29.693 29.700 -0.188 0.000 0.756 288 E HN 0.313 nan 8.360 nan 0.000 0.459 289 D N 0.485 120.656 120.400 -0.382 0.000 2.349 289 D HA 0.059 4.665 4.640 -0.058 0.000 0.224 289 D C 0.579 176.857 176.300 -0.037 0.000 1.029 289 D CA 0.271 54.049 54.000 -0.369 0.000 0.879 289 D CB 0.064 40.340 40.800 -0.873 0.000 0.906 289 D HN 0.121 nan 8.370 nan 0.000 0.528 290 A N 0.468 123.332 122.820 0.074 0.000 2.262 290 A HA 0.554 4.839 4.320 -0.058 0.000 0.273 290 A C 1.102 178.894 177.584 0.346 0.000 1.202 290 A CA 0.593 52.866 52.037 0.394 0.000 0.811 290 A CB 0.062 19.262 19.000 0.333 0.000 1.159 290 A HN 0.319 nan 8.150 nan 0.000 0.505 291 G N -1.832 107.166 108.800 0.330 0.000 2.422 291 G HA2 0.256 4.181 3.960 -0.058 0.000 0.607 291 G HA3 0.256 4.181 3.960 -0.058 0.000 0.607 291 G C -0.040 175.042 174.900 0.304 0.000 1.270 291 G CA 0.071 45.310 45.100 0.232 0.000 0.992 291 G HN 1.679 nan 8.290 nan 0.000 0.499 292 S N -0.481 115.319 115.700 0.166 0.000 2.513 292 S HA 0.705 5.140 4.470 -0.058 0.000 0.276 292 S C -0.817 173.868 174.600 0.142 0.000 1.254 292 S CA -0.309 58.011 58.200 0.200 0.000 1.053 292 S CB 0.189 63.458 63.200 0.116 0.000 0.958 292 S HN 0.610 nan 8.310 nan 0.000 0.491 293 Y N 2.527 122.960 120.300 0.222 0.000 2.393 293 Y HA 0.501 5.017 4.550 -0.057 0.000 0.341 293 Y C 0.439 176.565 175.900 0.377 0.000 0.988 293 Y CA -0.765 57.490 58.100 0.258 0.000 1.078 293 Y CB 1.755 40.327 38.460 0.187 0.000 1.203 293 Y HN 0.639 nan 8.280 nan 0.000 0.453 294 E N 1.205 121.650 120.200 0.408 0.000 2.312 294 E HA 0.585 4.900 4.350 -0.058 0.000 0.267 294 E C -1.578 175.162 176.600 0.233 0.000 0.894 294 E CA -0.949 55.635 56.400 0.306 0.000 0.773 294 E CB 2.586 32.361 29.700 0.126 0.000 1.241 294 E HN 0.604 nan 8.360 nan 0.000 0.432 295 c N 2.017 120.655 118.600 0.064 0.000 2.441 295 c HA 0.650 5.185 4.570 -0.058 0.000 0.318 295 c C -1.019 172.911 174.090 -0.266 0.000 1.222 295 c CA -0.292 55.880 56.329 -0.263 0.000 1.474 295 c CB 0.218 42.510 42.510 -0.364 0.000 2.125 295 c HN 0.484 nan 8.230 nan 0.000 0.479 296 V N 6.045 125.760 119.914 -0.331 0.000 2.326 296 V HA 0.684 4.769 4.120 -0.058 0.000 0.281 296 V C 0.592 176.525 176.094 -0.268 0.000 1.015 296 V CA -0.022 62.137 62.300 -0.235 0.000 0.823 296 V CB 1.009 32.736 31.823 -0.161 0.000 1.009 296 V HN 1.150 nan 8.190 nan 0.000 0.436 297 A N 5.386 128.056 122.820 -0.249 0.000 2.304 297 A HA 0.916 5.201 4.320 -0.058 0.000 0.323 297 A C -0.183 177.274 177.584 -0.211 0.000 1.195 297 A CA -0.426 51.454 52.037 -0.261 0.000 0.826 297 A CB 0.864 19.684 19.000 -0.301 0.000 1.184 297 A HN 0.947 nan 8.150 nan 0.000 0.496 298 E N 1.691 121.770 120.200 -0.203 0.000 2.416 298 E HA 0.511 4.826 4.350 -0.058 0.000 0.280 298 E C -1.366 175.136 176.600 -0.163 0.000 1.055 298 E CA -0.817 55.483 56.400 -0.168 0.000 0.825 298 E CB 1.189 30.811 29.700 -0.131 0.000 1.312 298 E HN 0.616 nan 8.360 nan 0.000 0.452 299 N N 0.199 118.811 118.700 -0.147 0.000 3.643 299 N HA 0.153 4.858 4.740 -0.058 0.000 0.336 299 N C 0.514 175.964 175.510 -0.099 0.000 1.559 299 N CA 0.210 53.182 53.050 -0.130 0.000 0.644 299 N CB -0.372 38.020 38.487 -0.159 0.000 2.909 299 N HN 0.482 nan 8.380 nan 0.000 0.592 300 S N -1.732 113.914 115.700 -0.089 0.000 2.558 300 S HA 0.212 4.647 4.470 -0.058 0.000 0.217 300 S C 1.021 175.585 174.600 -0.060 0.000 0.975 300 S CA 0.004 58.165 58.200 -0.065 0.000 0.912 300 S CB -0.076 63.092 63.200 -0.052 0.000 0.776 300 S HN 0.342 nan 8.310 nan 0.000 0.526 301 R N 0.993 121.447 120.500 -0.075 0.000 2.195 301 R HA 0.488 4.793 4.340 -0.058 0.000 0.197 301 R C 1.257 177.522 176.300 -0.058 0.000 0.990 301 R CA 0.969 57.034 56.100 -0.059 0.000 1.048 301 R CB -0.232 30.031 30.300 -0.062 0.000 0.997 301 R HN 0.531 nan 8.270 nan 0.000 0.502 302 G N -0.420 108.332 108.800 -0.078 0.000 2.364 302 G HA2 0.346 4.271 3.960 -0.058 0.000 0.286 302 G HA3 0.346 4.271 3.960 -0.058 0.000 0.286 302 G C -1.424 173.420 174.900 -0.092 0.000 1.241 302 G CA -0.651 44.406 45.100 -0.072 0.000 0.887 302 G HN -0.038 nan 8.290 nan 0.000 0.484 303 K N -0.933 119.416 120.400 -0.086 0.000 2.399 303 K HA 0.707 4.992 4.320 -0.058 0.000 0.260 303 K C -1.582 174.958 176.600 -0.100 0.000 1.049 303 K CA -0.950 55.276 56.287 -0.101 0.000 0.890 303 K CB 2.358 34.806 32.500 -0.087 0.000 1.430 303 K HN 0.478 nan 8.250 nan 0.000 0.459 304 N N 0.350 118.981 118.700 -0.114 0.000 2.864 304 N HA 0.213 4.918 4.740 -0.058 0.000 0.247 304 N C -1.996 173.441 175.510 -0.122 0.000 1.071 304 N CA -0.520 52.465 53.050 -0.109 0.000 1.056 304 N CB 1.611 40.028 38.487 -0.117 0.000 1.661 304 N HN 0.384 nan 8.380 nan 0.000 0.570 305 V N 0.415 120.268 119.914 -0.101 0.000 2.667 305 V HA 1.045 5.130 4.120 -0.058 0.000 0.308 305 V C -0.078 175.953 176.094 -0.105 0.000 1.048 305 V CA -0.972 61.268 62.300 -0.100 0.000 0.928 305 V CB 1.340 33.123 31.823 -0.067 0.000 1.004 305 V HN 0.792 nan 8.190 nan 0.000 0.444 306 A N 4.184 126.932 122.820 -0.120 0.000 2.343 306 A HA 0.815 5.100 4.320 -0.058 0.000 0.316 306 A C -0.222 177.274 177.584 -0.147 0.000 1.104 306 A CA -0.865 51.066 52.037 -0.177 0.000 0.768 306 A CB 1.238 20.079 19.000 -0.266 0.000 1.213 306 A HN 1.083 nan 8.150 nan 0.000 0.456 307 K N 1.639 121.946 120.400 -0.156 0.000 2.221 307 K HA 0.857 5.142 4.320 -0.058 0.000 0.243 307 K C -0.190 176.350 176.600 -0.101 0.000 0.968 307 K CA -0.489 55.785 56.287 -0.021 0.000 0.846 307 K CB 2.281 34.797 32.500 0.027 0.000 1.141 307 K HN 1.037 nan 8.250 nan 0.000 0.434 308 G N 0.791 109.731 108.800 0.232 0.000 2.667 308 G HA2 0.209 4.134 3.960 -0.058 0.000 0.294 308 G HA3 0.209 4.134 3.960 -0.058 0.000 0.294 308 G C -1.860 173.301 174.900 0.435 0.000 1.467 308 G CA -0.638 44.668 45.100 0.342 0.000 0.852 308 G HN 0.469 nan 8.290 nan 0.000 0.521 309 Q N 0.067 120.048 119.800 0.301 0.000 2.316 309 Q HA 0.489 4.794 4.340 -0.058 0.000 0.264 309 Q C -1.112 175.026 176.000 0.231 0.000 0.987 309 Q CA -0.844 55.119 55.803 0.267 0.000 0.852 309 Q CB 2.176 31.025 28.738 0.185 0.000 1.287 309 Q HN 0.312 nan 8.270 nan 0.000 0.448 310 L N 2.838 124.216 121.223 0.258 0.000 2.255 310 L HA 0.298 4.603 4.340 -0.058 0.000 0.289 310 L C -0.109 176.902 176.870 0.235 0.000 1.046 310 L CA 0.162 55.105 54.840 0.171 0.000 0.816 310 L CB 1.423 43.567 42.059 0.140 0.000 1.197 310 L HN 0.471 nan 8.230 nan 0.000 0.427 311 T N 4.120 118.772 114.554 0.163 0.000 2.738 311 T HA 0.276 4.591 4.350 -0.058 0.000 0.298 311 T C -0.136 174.717 174.700 0.254 0.000 0.962 311 T CA -0.277 61.949 62.100 0.210 0.000 0.972 311 T CB -0.071 68.885 68.868 0.148 0.000 0.928 311 T HN 0.207 nan 8.240 nan 0.000 0.474 312 F N 5.849 125.932 119.950 0.221 0.000 2.538 312 F HA 0.426 4.919 4.527 -0.058 0.000 0.371 312 F C -0.242 175.679 175.800 0.201 0.000 1.087 312 F CA -0.312 57.824 58.000 0.228 0.000 1.250 312 F CB 0.176 39.323 39.000 0.245 0.000 1.110 312 F HN 0.636 nan 8.300 nan 0.000 0.570 313 Y N 3.340 123.200 120.300 -0.733 0.000 2.597 313 Y HA 0.833 5.347 4.550 -0.059 0.000 0.340 313 Y C -1.845 173.599 175.900 -0.760 0.000 1.097 313 Y CA -1.460 56.298 58.100 -0.570 0.000 1.037 313 Y CB 1.049 39.210 38.460 -0.499 0.000 1.305 313 Y HN 0.795 nan 8.280 nan 0.000 0.463 314 A N 2.566 125.216 122.820 -0.283 0.000 2.517 314 A HA 0.488 4.773 4.320 -0.058 0.000 0.297 314 A C -1.489 176.115 177.584 0.035 0.000 1.050 314 A CA -1.072 50.806 52.037 -0.264 0.000 0.694 314 A CB 1.539 20.411 19.000 -0.213 0.000 1.277 314 A HN 0.835 nan 8.150 nan 0.000 0.400 315 Q N 1.388 121.194 119.800 0.009 0.000 2.454 315 Q HA 0.303 4.608 4.340 -0.058 0.000 0.247 315 Q C -2.220 173.740 176.000 -0.065 0.000 1.028 315 Q CA -1.448 54.368 55.803 0.022 0.000 0.910 315 Q CB 0.101 28.840 28.738 0.002 0.000 1.276 315 Q HN 0.449 nan 8.270 nan 0.000 0.489 316 P HA -0.014 nan 4.420 nan 0.000 0.268 316 P C -1.327 175.801 177.300 -0.287 0.000 1.205 316 P CA 0.004 62.958 63.100 -0.243 0.000 0.771 316 P CB 0.395 31.868 31.700 -0.379 0.000 0.858 317 N N 0.050 118.588 118.700 -0.270 0.000 2.264 317 N HA 0.405 5.110 4.740 -0.058 0.000 0.288 317 N C -1.419 173.979 175.510 -0.185 0.000 1.094 317 N CA -1.068 51.833 53.050 -0.248 0.000 0.817 317 N CB 0.903 39.341 38.487 -0.081 0.000 1.604 317 N HN 0.283 nan 8.380 nan 0.000 0.473 318 W N 1.152 122.464 121.300 0.019 0.000 2.181 318 W HA 0.284 4.909 4.660 -0.058 0.000 0.335 318 W C 0.635 177.169 176.519 0.025 0.000 1.310 318 W CA -0.624 56.732 57.345 0.019 0.000 1.226 318 W CB 0.821 30.282 29.460 0.002 0.000 1.155 318 W HN 0.331 nan 8.180 nan 0.000 0.565 319 V N 0.931 121.059 119.914 0.357 0.000 3.371 319 V HA 0.072 4.157 4.120 -0.058 0.000 0.246 319 V C -0.233 175.954 176.094 0.155 0.000 1.303 319 V CA 0.506 62.928 62.300 0.202 0.000 1.156 319 V CB 0.671 32.592 31.823 0.163 0.000 0.929 319 V HN 0.589 nan 8.190 nan 0.000 0.459 320 Q N 1.205 121.102 119.800 0.161 0.000 2.263 320 Q HA 0.537 4.842 4.340 -0.058 0.000 0.262 320 Q C -1.376 174.549 176.000 -0.124 0.000 0.984 320 Q CA -0.425 55.397 55.803 0.031 0.000 0.813 320 Q CB 2.235 30.994 28.738 0.035 0.000 1.299 320 Q HN 0.583 nan 8.270 nan 0.000 0.428 321 I N 1.629 122.039 120.570 -0.267 0.000 2.822 321 I HA 0.597 4.732 4.170 -0.058 0.000 0.312 321 I C 0.396 176.253 176.117 -0.434 0.000 1.011 321 I CA -1.465 59.487 61.300 -0.580 0.000 1.105 321 I CB 1.240 38.852 38.000 -0.645 0.000 1.291 321 I HN 0.721 nan 8.210 nan 0.000 0.474 322 I N 1.734 121.957 120.570 -0.580 0.000 2.882 322 I HA 0.341 4.476 4.170 -0.058 0.000 0.286 322 I C -0.547 175.323 176.117 -0.413 0.000 1.139 322 I CA -0.329 60.596 61.300 -0.625 0.000 1.379 322 I CB 0.653 37.962 38.000 -1.152 0.000 1.410 322 I HN 0.816 nan 8.210 nan 0.000 0.594 323 N N 2.081 120.665 118.700 -0.193 0.000 2.321 323 N HA 0.290 4.995 4.740 -0.058 0.000 0.290 323 N C -1.359 174.270 175.510 0.198 0.000 1.212 323 N CA -0.717 52.343 53.050 0.016 0.000 0.767 323 N CB 1.313 39.851 38.487 0.085 0.000 1.494 323 N HN 0.545 nan 8.380 nan 0.000 0.479 324 D N 0.634 121.109 120.400 0.126 0.000 2.455 324 D HA 0.268 4.873 4.640 -0.058 0.000 0.241 324 D C -0.187 176.242 176.300 0.216 0.000 1.138 324 D CA 0.527 54.628 54.000 0.170 0.000 0.877 324 D CB 0.700 41.537 40.800 0.062 0.000 1.187 324 D HN 0.388 nan 8.370 nan 0.000 0.451 325 I N 2.072 122.787 120.570 0.241 0.000 2.466 325 I HA 0.127 4.262 4.170 -0.058 0.000 0.289 325 I C -0.681 175.506 176.117 0.117 0.000 1.026 325 I CA -0.782 60.585 61.300 0.111 0.000 1.078 325 I CB 1.704 39.658 38.000 -0.077 0.000 1.249 325 I HN 0.269 nan 8.210 nan 0.000 0.429 326 H N 6.069 125.127 119.070 -0.020 0.000 2.685 326 H HA 0.643 5.164 4.556 -0.058 0.000 0.307 326 H C -1.613 173.692 175.328 -0.038 0.000 1.017 326 H CA -0.361 55.673 56.048 -0.024 0.000 1.237 326 H CB 1.328 31.079 29.762 -0.018 0.000 1.409 326 H HN 0.288 nan 8.280 nan 0.000 0.488 327 V N 4.172 123.920 119.914 -0.277 0.000 2.789 327 V HA 0.775 4.860 4.120 -0.058 0.000 0.311 327 V C -0.233 175.722 176.094 -0.232 0.000 1.073 327 V CA -0.339 61.829 62.300 -0.220 0.000 0.921 327 V CB 1.632 33.354 31.823 -0.169 0.000 1.009 327 V HN 1.038 nan 8.190 nan 0.000 0.426 328 A N 6.946 129.660 122.820 -0.176 0.000 2.466 328 A HA 0.475 4.760 4.320 -0.058 0.000 0.238 328 A C 0.408 177.931 177.584 -0.103 0.000 1.074 328 A CA -0.157 51.801 52.037 -0.132 0.000 0.774 328 A CB 0.048 18.991 19.000 -0.096 0.000 1.015 328 A HN 0.905 nan 8.150 nan 0.000 0.498 329 M N 0.962 120.515 119.600 -0.078 0.000 2.248 329 M HA 0.064 4.509 4.480 -0.058 0.000 0.345 329 M C 0.634 176.901 176.300 -0.055 0.000 1.243 329 M CA 1.114 56.379 55.300 -0.058 0.000 1.090 329 M CB -0.168 32.408 32.600 -0.040 0.000 1.683 329 M HN 0.972 nan 8.290 nan 0.000 0.450 330 E N -0.997 119.171 120.200 -0.053 0.000 4.028 330 E HA -0.160 4.155 4.350 -0.058 0.000 0.343 330 E C -0.353 176.213 176.600 -0.058 0.000 0.700 330 E CA 0.693 57.063 56.400 -0.049 0.000 1.288 330 E CB -0.565 29.112 29.700 -0.039 0.000 1.677 330 E HN 0.683 nan 8.360 nan 0.000 0.424 331 E N 0.808 120.966 120.200 -0.071 0.000 2.405 331 E HA 0.286 4.602 4.350 -0.058 0.000 0.253 331 E C 0.495 177.041 176.600 -0.090 0.000 1.257 331 E CA 0.377 56.730 56.400 -0.078 0.000 0.960 331 E CB 0.820 30.468 29.700 -0.086 0.000 1.077 331 E HN 0.208 nan 8.360 nan 0.000 0.512 332 S N -0.899 114.745 115.700 -0.093 0.000 2.651 332 S HA 0.589 5.024 4.470 -0.058 0.000 0.291 332 S C -0.391 174.124 174.600 -0.142 0.000 1.141 332 S CA -0.783 57.353 58.200 -0.106 0.000 1.027 332 S CB 1.324 64.472 63.200 -0.086 0.000 1.043 332 S HN 0.167 nan 8.310 nan 0.000 0.530 333 V N 2.561 122.366 119.914 -0.183 0.000 2.577 333 V HA 0.615 4.700 4.120 -0.058 0.000 0.303 333 V C -1.325 174.616 176.094 -0.256 0.000 1.042 333 V CA -0.625 61.491 62.300 -0.307 0.000 0.872 333 V CB 1.309 32.843 31.823 -0.483 0.000 0.998 333 V HN 0.899 nan 8.190 nan 0.000 0.423 334 F N 4.918 124.617 119.950 -0.418 0.000 2.540 334 F HA 0.838 5.331 4.527 -0.058 0.000 0.317 334 F C -1.690 173.951 175.800 -0.263 0.000 1.104 334 F CA -0.885 56.946 58.000 -0.283 0.000 0.913 334 F CB 1.788 40.700 39.000 -0.146 0.000 1.170 334 F HN 0.425 nan 8.300 nan 0.000 0.450 335 W N 5.345 126.107 121.300 -0.898 0.000 2.839 335 W HA 0.412 5.037 4.660 -0.058 0.000 0.334 335 W C -1.128 174.847 176.519 -0.907 0.000 1.064 335 W CA -0.854 56.046 57.345 -0.742 0.000 1.236 335 W CB 1.961 31.271 29.460 -0.251 0.000 1.405 335 W HN 0.568 nan 8.180 nan 0.000 0.478 336 E N 2.457 122.403 120.200 -0.423 0.000 2.234 336 E HA 0.532 4.847 4.350 -0.058 0.000 0.266 336 E C -0.808 175.737 176.600 -0.091 0.000 0.877 336 E CA -0.328 55.966 56.400 -0.178 0.000 0.758 336 E CB 1.620 31.266 29.700 -0.090 0.000 1.170 336 E HN 0.455 nan 8.360 nan 0.000 0.415 337 c N 2.439 120.960 118.600 -0.131 0.000 2.435 337 c HA 0.763 5.298 4.570 -0.058 0.000 0.333 337 c C -0.600 173.410 174.090 -0.133 0.000 1.202 337 c CA -0.935 55.271 56.329 -0.205 0.000 1.830 337 c CB 0.564 42.829 42.510 -0.408 0.000 2.326 337 c HN 0.655 nan 8.230 nan 0.000 0.507 338 K N 1.650 122.122 120.400 0.120 0.000 2.443 338 K HA 0.778 5.063 4.320 -0.058 0.000 0.252 338 K C -0.878 176.001 176.600 0.465 0.000 0.933 338 K CA -0.180 56.252 56.287 0.242 0.000 0.792 338 K CB 2.402 34.998 32.500 0.161 0.000 1.185 338 K HN 1.006 nan 8.250 nan 0.000 0.425 339 A N 2.324 125.417 122.820 0.456 0.000 2.435 339 A HA 0.628 4.913 4.320 -0.058 0.000 0.304 339 A C -1.062 176.580 177.584 0.097 0.000 1.064 339 A CA -0.857 51.286 52.037 0.177 0.000 0.727 339 A CB 0.978 19.874 19.000 -0.173 0.000 1.284 339 A HN 0.858 nan 8.150 nan 0.000 0.415 340 N N -0.019 118.701 118.700 0.033 0.000 2.592 340 N HA 0.877 5.583 4.740 -0.058 0.000 0.292 340 N C 0.054 175.558 175.510 -0.010 0.000 1.260 340 N CA -0.137 52.932 53.050 0.032 0.000 0.910 340 N CB 1.234 39.759 38.487 0.064 0.000 1.257 340 N HN 1.654 nan 8.380 nan 0.000 0.569 341 G N -1.638 107.184 108.800 0.038 0.000 2.347 341 G HA2 0.269 4.194 3.960 -0.058 0.000 0.321 341 G HA3 0.269 4.194 3.960 -0.058 0.000 0.321 341 G C -1.881 173.081 174.900 0.105 0.000 1.412 341 G CA -1.112 44.019 45.100 0.052 0.000 0.990 341 G HN 0.725 nan 8.290 nan 0.000 0.637 342 R N 1.079 121.672 120.500 0.156 0.000 2.483 342 R HA 0.617 4.922 4.340 -0.058 0.000 0.303 342 R C -2.656 173.785 176.300 0.234 0.000 0.987 342 R CA -1.724 54.498 56.100 0.202 0.000 0.881 342 R CB 2.264 32.768 30.300 0.341 0.000 1.177 342 R HN 0.384 nan 8.270 nan 0.000 0.451 343 P HA 0.012 nan 4.420 nan 0.000 0.273 343 P C -1.246 176.063 177.300 0.016 0.000 1.250 343 P CA -0.434 62.700 63.100 0.057 0.000 0.793 343 P CB 0.556 32.248 31.700 -0.013 0.000 1.011 344 K N 2.042 122.448 120.400 0.009 0.000 2.412 344 K HA 0.139 4.424 4.320 -0.058 0.000 0.284 344 K C -2.085 174.453 176.600 -0.104 0.000 1.046 344 K CA -1.259 55.016 56.287 -0.020 0.000 0.999 344 K CB -0.733 31.773 32.500 0.011 0.000 0.941 344 K HN 0.289 nan 8.250 nan 0.000 0.474 345 P HA -0.035 nan 4.420 nan 0.000 0.266 345 P C -0.777 176.208 177.300 -0.524 0.000 1.195 345 P CA -0.112 62.776 63.100 -0.354 0.000 0.768 345 P CB 0.797 32.234 31.700 -0.438 0.000 0.838 346 T N -0.106 114.156 114.554 -0.486 0.000 2.952 346 T HA 0.626 4.942 4.350 -0.058 0.000 0.286 346 T C -0.811 173.541 174.700 -0.580 0.000 1.024 346 T CA -0.574 61.257 62.100 -0.450 0.000 1.029 346 T CB 0.640 69.407 68.868 -0.169 0.000 1.094 346 T HN 0.191 nan 8.240 nan 0.000 0.515 347 Y N -0.014 120.273 120.300 -0.021 0.000 2.485 347 Y HA 0.722 5.237 4.550 -0.058 0.000 0.345 347 Y C 0.642 176.521 175.900 -0.035 0.000 0.998 347 Y CA -1.271 56.789 58.100 -0.067 0.000 1.059 347 Y CB 1.999 40.431 38.460 -0.048 0.000 1.234 347 Y HN 0.895 nan 8.280 nan 0.000 0.461 348 R N -0.161 120.356 120.500 0.028 0.000 2.817 348 R HA 0.720 5.025 4.340 -0.058 0.000 0.268 348 R C -2.143 174.119 176.300 -0.064 0.000 1.027 348 R CA -0.993 55.161 56.100 0.090 0.000 0.928 348 R CB 1.857 32.206 30.300 0.081 0.000 1.228 348 R HN 0.670 nan 8.270 nan 0.000 0.469 349 W N 0.508 121.874 121.300 0.110 0.000 2.882 349 W HA 0.655 5.281 4.660 -0.057 0.000 0.345 349 W C -0.926 175.656 176.519 0.105 0.000 1.125 349 W CA -0.726 56.690 57.345 0.117 0.000 1.167 349 W CB 1.794 31.339 29.460 0.141 0.000 1.431 349 W HN 0.271 nan 8.180 nan 0.000 0.543 350 L N 1.934 123.369 121.223 0.353 0.000 2.388 350 L HA 0.604 4.909 4.340 -0.058 0.000 0.264 350 L C -0.516 176.428 176.870 0.123 0.000 0.998 350 L CA -1.308 53.655 54.840 0.206 0.000 0.817 350 L CB 2.203 44.358 42.059 0.161 0.000 1.338 350 L HN 0.297 nan 8.230 nan 0.000 0.414 351 K N 2.317 122.708 120.400 -0.015 0.000 2.502 351 K HA 0.312 4.597 4.320 -0.058 0.000 0.254 351 K C -0.547 175.964 176.600 -0.149 0.000 0.947 351 K CA -0.482 55.649 56.287 -0.259 0.000 0.834 351 K CB 0.835 33.111 32.500 -0.373 0.000 1.112 351 K HN 0.674 nan 8.250 nan 0.000 0.427 352 N N 2.962 121.578 118.700 -0.141 0.000 2.721 352 N HA -0.226 4.479 4.740 -0.058 0.000 0.249 352 N C 0.564 176.061 175.510 -0.022 0.000 1.072 352 N CA 1.599 54.612 53.050 -0.062 0.000 0.710 352 N CB -1.244 37.209 38.487 -0.056 0.000 0.993 352 N HN 1.109 nan 8.380 nan 0.000 0.547 353 G N -1.573 107.228 108.800 0.001 0.000 2.217 353 G HA2 -0.278 3.647 3.960 -0.058 0.000 0.246 353 G HA3 -0.278 3.647 3.960 -0.058 0.000 0.246 353 G C -0.402 174.523 174.900 0.042 0.000 0.990 353 G CA 0.433 45.549 45.100 0.028 0.000 0.627 353 G HN 0.482 nan 8.290 nan 0.000 0.522 354 D N 1.887 122.305 120.400 0.030 0.000 2.177 354 D HA 0.493 5.098 4.640 -0.058 0.000 0.247 354 D C -2.456 173.883 176.300 0.066 0.000 1.063 354 D CA -1.427 52.597 54.000 0.041 0.000 0.867 354 D CB 1.321 42.135 40.800 0.024 0.000 1.168 354 D HN 0.012 nan 8.370 nan 0.000 0.445 355 P HA -0.028 nan 4.420 nan 0.000 0.260 355 P C -0.409 176.957 177.300 0.111 0.000 1.172 355 P CA -0.126 63.037 63.100 0.106 0.000 0.760 355 P CB 0.337 32.090 31.700 0.088 0.000 0.773 356 L N 5.863 127.182 121.223 0.160 0.000 2.280 356 L HA 0.437 4.742 4.340 -0.058 0.000 0.287 356 L C -1.084 175.873 176.870 0.144 0.000 1.023 356 L CA -0.061 54.869 54.840 0.150 0.000 0.819 356 L CB 0.310 42.487 42.059 0.198 0.000 1.212 356 L HN 0.243 nan 8.230 nan 0.000 0.420 357 L N 3.064 124.344 121.223 0.095 0.000 2.301 357 L HA 0.541 4.846 4.340 -0.058 0.000 0.264 357 L C 0.308 177.206 176.870 0.046 0.000 1.016 357 L CA -1.038 53.849 54.840 0.079 0.000 0.821 357 L CB 2.331 44.434 42.059 0.075 0.000 1.346 357 L HN 0.487 nan 8.230 nan 0.000 0.429 358 T N 2.866 117.441 114.554 0.036 0.000 2.923 358 T HA 0.118 4.433 4.350 -0.058 0.000 0.304 358 T C 0.154 174.867 174.700 0.022 0.000 1.044 358 T CA 0.227 62.338 62.100 0.018 0.000 1.141 358 T CB 0.064 68.944 68.868 0.020 0.000 1.023 358 T HN 0.631 nan 8.240 nan 0.000 0.533 359 R N 1.458 121.966 120.500 0.014 0.000 3.452 359 R HA 0.291 4.596 4.340 -0.058 0.000 0.260 359 R C -1.586 174.720 176.300 0.009 0.000 1.023 359 R CA -0.756 55.353 56.100 0.016 0.000 0.877 359 R CB 0.181 30.495 30.300 0.022 0.000 1.574 359 R HN 0.440 nan 8.270 nan 0.000 0.409 360 D N 0.910 121.316 120.400 0.010 0.000 2.434 360 D HA 0.190 4.795 4.640 -0.058 0.000 0.252 360 D C 0.340 176.641 176.300 0.001 0.000 1.185 360 D CA 1.025 55.027 54.000 0.005 0.000 0.886 360 D CB 0.359 41.162 40.800 0.006 0.000 1.148 360 D HN 0.569 nan 8.370 nan 0.000 0.483 361 R N 1.332 121.828 120.500 -0.007 0.000 3.789 361 R HA -0.197 4.108 4.340 -0.058 0.000 0.414 361 R C 0.127 176.413 176.300 -0.023 0.000 0.593 361 R CA 1.110 57.200 56.100 -0.016 0.000 1.562 361 R CB -1.434 28.858 30.300 -0.014 0.000 2.091 361 R HN 0.500 nan 8.270 nan 0.000 0.382 362 I N 2.136 122.697 120.570 -0.015 0.000 2.330 362 I HA 0.154 4.289 4.170 -0.058 0.000 0.289 362 I C 0.205 176.302 176.117 -0.033 0.000 1.001 362 I CA -0.216 61.068 61.300 -0.027 0.000 1.193 362 I CB 1.480 39.479 38.000 -0.003 0.000 1.345 362 I HN 0.106 nan 8.210 nan 0.000 0.461 363 Q N 7.384 127.154 119.800 -0.050 0.000 2.372 363 Q HA 0.371 4.676 4.340 -0.058 0.000 0.259 363 Q C -1.346 174.608 176.000 -0.077 0.000 0.993 363 Q CA -0.745 55.034 55.803 -0.040 0.000 0.854 363 Q CB 1.396 30.121 28.738 -0.021 0.000 1.231 363 Q HN 0.496 nan 8.270 nan 0.000 0.462 364 I N 3.934 124.462 120.570 -0.070 0.000 2.307 364 I HA 0.302 4.437 4.170 -0.058 0.000 0.289 364 I C -0.166 175.961 176.117 0.016 0.000 1.021 364 I CA -0.069 61.167 61.300 -0.105 0.000 1.224 364 I CB 1.195 39.145 38.000 -0.084 0.000 1.376 364 I HN 0.711 nan 8.210 nan 0.000 0.470 365 E N 7.114 127.346 120.200 0.054 0.000 2.331 365 E HA 0.308 4.623 4.350 -0.058 0.000 0.243 365 E C -0.199 176.517 176.600 0.193 0.000 0.925 365 E CA -0.098 56.372 56.400 0.117 0.000 0.760 365 E CB 1.089 30.844 29.700 0.092 0.000 1.254 365 E HN 0.638 nan 8.360 nan 0.000 0.419 366 Q N 0.407 120.359 119.800 0.254 0.000 1.659 366 Q HA -0.254 4.051 4.340 -0.058 0.000 0.347 366 Q C 0.887 177.139 176.000 0.420 0.000 0.831 366 Q CA 1.458 57.458 55.803 0.328 0.000 0.873 366 Q CB -1.435 27.463 28.738 0.266 0.000 3.305 366 Q HN 0.660 nan 8.270 nan 0.000 0.659 367 G N 0.737 109.649 108.800 0.186 0.000 3.262 367 G HA2 0.256 4.181 3.960 -0.058 0.000 0.228 367 G HA3 0.256 4.181 3.960 -0.058 0.000 0.228 367 G C -0.029 175.011 174.900 0.233 0.000 1.197 367 G CA 0.914 45.913 45.100 -0.168 0.000 0.819 367 G HN 0.553 nan 8.290 nan 0.000 0.531 368 T N -2.187 112.581 114.554 0.358 0.000 2.900 368 T HA 0.680 4.995 4.350 -0.058 0.000 0.295 368 T C -1.017 173.646 174.700 -0.063 0.000 1.044 368 T CA -0.913 61.316 62.100 0.216 0.000 0.995 368 T CB 2.465 71.493 68.868 0.267 0.000 1.072 368 T HN 0.159 nan 8.240 nan 0.000 0.473 369 L N 2.527 123.582 121.223 -0.280 0.000 2.439 369 L HA 0.730 5.035 4.340 -0.058 0.000 0.270 369 L C -1.562 175.201 176.870 -0.178 0.000 0.972 369 L CA -0.650 53.894 54.840 -0.495 0.000 0.836 369 L CB 1.793 43.212 42.059 -1.066 0.000 1.255 369 L HN 0.821 nan 8.230 nan 0.000 0.404 370 N N 5.254 123.902 118.700 -0.086 0.000 2.399 370 N HA 0.525 5.230 4.740 -0.058 0.000 0.280 370 N C -1.487 173.970 175.510 -0.087 0.000 1.008 370 N CA -0.349 52.697 53.050 -0.006 0.000 0.894 370 N CB 1.667 40.190 38.487 0.061 0.000 1.273 370 N HN 0.606 nan 8.380 nan 0.000 0.486 371 I N 2.759 123.253 120.570 -0.127 0.000 2.330 371 I HA 0.175 4.310 4.170 -0.058 0.000 0.289 371 I C 1.560 177.620 176.117 -0.094 0.000 1.001 371 I CA -0.436 60.794 61.300 -0.117 0.000 1.193 371 I CB 1.648 39.552 38.000 -0.161 0.000 1.345 371 I HN 0.675 nan 8.210 nan 0.000 0.461 372 T N 3.940 118.454 114.554 -0.067 0.000 2.770 372 T HA 0.130 4.445 4.350 -0.058 0.000 0.263 372 T C 0.740 175.404 174.700 -0.061 0.000 1.039 372 T CA 0.985 63.050 62.100 -0.059 0.000 1.142 372 T CB 0.053 68.894 68.868 -0.045 0.000 0.868 372 T HN 0.402 nan 8.240 nan 0.000 0.435 373 I N 2.070 122.608 120.570 -0.054 0.000 2.563 373 I HA 0.391 4.526 4.170 -0.058 0.000 0.276 373 I C -0.475 175.612 176.117 -0.050 0.000 1.074 373 I CA -0.969 60.301 61.300 -0.050 0.000 1.124 373 I CB 2.050 40.028 38.000 -0.037 0.000 1.225 373 I HN 0.018 nan 8.210 nan 0.000 0.482 374 V N 6.727 126.601 119.914 -0.066 0.000 2.655 374 V HA 0.163 4.248 4.120 -0.058 0.000 0.300 374 V C -0.099 175.971 176.094 -0.040 0.000 1.044 374 V CA 0.409 62.671 62.300 -0.064 0.000 1.095 374 V CB 1.069 32.833 31.823 -0.098 0.000 0.952 374 V HN 0.967 nan 8.190 nan 0.000 0.485 375 N N 4.084 122.773 118.700 -0.019 0.000 2.629 375 N HA 0.423 5.128 4.740 -0.058 0.000 0.279 375 N C 0.423 175.941 175.510 0.013 0.000 1.344 375 N CA -0.846 52.200 53.050 -0.006 0.000 0.789 375 N CB 1.093 39.580 38.487 -0.001 0.000 1.508 375 N HN 0.333 nan 8.380 nan 0.000 0.516 376 L N -0.403 120.831 121.223 0.018 0.000 2.043 376 L HA -0.223 4.082 4.340 -0.058 0.000 0.212 376 L C 2.318 179.219 176.870 0.053 0.000 1.075 376 L CA 1.983 56.844 54.840 0.035 0.000 0.752 376 L CB -0.663 41.414 42.059 0.030 0.000 0.891 376 L HN 0.851 nan 8.230 nan 0.000 0.432 377 S N -1.258 114.469 115.700 0.045 0.000 2.469 377 S HA -0.180 4.255 4.470 -0.058 0.000 0.238 377 S C 1.430 176.079 174.600 0.082 0.000 0.998 377 S CA 1.243 59.475 58.200 0.053 0.000 0.957 377 S CB -0.387 62.836 63.200 0.038 0.000 0.764 377 S HN 0.425 nan 8.310 nan 0.000 0.514 378 D N 2.021 122.477 120.400 0.093 0.000 2.317 378 D HA 0.231 4.836 4.640 -0.058 0.000 0.211 378 D C 0.937 177.380 176.300 0.237 0.000 0.966 378 D CA 0.695 54.789 54.000 0.156 0.000 0.876 378 D CB -0.255 40.601 40.800 0.094 0.000 0.927 378 D HN 0.615 nan 8.370 nan 0.000 0.519 379 A N 0.622 123.549 122.820 0.179 0.000 2.511 379 A HA 0.488 4.773 4.320 -0.058 0.000 0.242 379 A C 0.906 178.641 177.584 0.252 0.000 1.069 379 A CA 0.851 53.021 52.037 0.223 0.000 0.763 379 A CB 0.348 19.460 19.000 0.186 0.000 1.001 379 A HN 0.268 nan 8.150 nan 0.000 0.498 380 G N 1.048 110.042 108.800 0.324 0.000 2.315 380 G HA2 0.461 4.387 3.960 -0.058 0.000 0.294 380 G HA3 0.461 4.387 3.960 -0.058 0.000 0.294 380 G C -1.132 173.923 174.900 0.258 0.000 1.300 380 G CA -0.924 44.302 45.100 0.210 0.000 0.843 380 G HN 0.580 nan 8.290 nan 0.000 0.527 381 M N 0.349 119.995 119.600 0.077 0.000 2.209 381 M HA 0.559 5.004 4.480 -0.058 0.000 0.355 381 M C -1.281 175.010 176.300 -0.015 0.000 1.171 381 M CA -0.581 54.784 55.300 0.109 0.000 1.069 381 M CB 0.816 33.441 32.600 0.042 0.000 1.622 381 M HN 0.499 nan 8.290 nan 0.000 0.459 382 Y N 0.959 121.312 120.300 0.088 0.000 2.524 382 Y HA 0.569 5.084 4.550 -0.058 0.000 0.344 382 Y C -0.086 175.819 175.900 0.007 0.000 1.012 382 Y CA -0.696 57.469 58.100 0.109 0.000 1.068 382 Y CB 1.889 40.461 38.460 0.186 0.000 1.249 382 Y HN 0.535 nan 8.280 nan 0.000 0.468 383 Q N 1.101 121.037 119.800 0.227 0.000 2.289 383 Q HA 0.447 4.752 4.340 -0.058 0.000 0.270 383 Q C -1.601 174.358 176.000 -0.069 0.000 1.038 383 Q CA -0.678 55.164 55.803 0.067 0.000 0.812 383 Q CB 3.027 31.850 28.738 0.141 0.000 1.300 383 Q HN 0.791 nan 8.270 nan 0.000 0.427 384 c N 2.575 120.927 118.600 -0.413 0.000 2.350 384 c HA 0.769 5.304 4.570 -0.058 0.000 0.348 384 c C -0.387 173.547 174.090 -0.260 0.000 1.260 384 c CA -0.096 55.758 56.329 -0.792 0.000 1.966 384 c CB 0.222 42.044 42.510 -1.146 0.000 2.380 384 c HN 0.642 nan 8.230 nan 0.000 0.535 385 V N 5.373 125.135 119.914 -0.253 0.000 2.531 385 V HA 0.756 4.841 4.120 -0.058 0.000 0.301 385 V C 0.225 176.233 176.094 -0.143 0.000 1.034 385 V CA -0.332 61.828 62.300 -0.234 0.000 0.865 385 V CB 1.330 32.919 31.823 -0.390 0.000 0.995 385 V HN 1.126 nan 8.190 nan 0.000 0.424 386 A N 4.754 127.442 122.820 -0.221 0.000 2.331 386 A HA 0.937 5.222 4.320 -0.058 0.000 0.320 386 A C -0.409 176.916 177.584 -0.433 0.000 1.138 386 A CA -0.547 51.270 52.037 -0.366 0.000 0.790 386 A CB 1.062 19.778 19.000 -0.474 0.000 1.206 386 A HN 0.962 nan 8.150 nan 0.000 0.470 387 E N 1.640 121.606 120.200 -0.390 0.000 2.413 387 E HA 0.678 4.994 4.350 -0.058 0.000 0.277 387 E C -1.257 175.187 176.600 -0.260 0.000 0.958 387 E CA -1.052 55.170 56.400 -0.296 0.000 0.779 387 E CB 1.828 31.384 29.700 -0.239 0.000 1.278 387 E HN 0.634 nan 8.360 nan 0.000 0.456 388 N N 0.107 118.678 118.700 -0.215 0.000 3.344 388 N HA 0.194 4.899 4.740 -0.058 0.000 0.296 388 N C 0.082 175.441 175.510 -0.251 0.000 1.571 388 N CA -0.923 51.998 53.050 -0.215 0.000 0.844 388 N CB 0.457 38.826 38.487 -0.196 0.000 1.718 388 N HN 0.452 nan 8.380 nan 0.000 0.589 389 K N -1.021 119.150 120.400 -0.382 0.000 2.127 389 K HA -0.160 4.125 4.320 -0.058 0.000 0.208 389 K C 0.325 176.667 176.600 -0.430 0.000 1.047 389 K CA 1.706 57.700 56.287 -0.490 0.000 0.927 389 K CB -0.393 31.656 32.500 -0.752 0.000 0.716 389 K HN 0.505 nan 8.250 nan 0.000 0.450 390 H N -1.245 117.777 119.070 -0.081 0.000 2.520 390 H HA 0.332 4.853 4.556 -0.058 0.000 0.284 390 H C 0.778 176.084 175.328 -0.037 0.000 1.037 390 H CA 0.518 56.526 56.048 -0.067 0.000 1.168 390 H CB 0.885 30.635 29.762 -0.020 0.000 1.497 390 H HN 0.269 nan 8.280 nan 0.000 0.547 391 G N -0.217 108.581 108.800 -0.003 0.000 2.321 391 G HA2 0.329 4.254 3.960 -0.058 0.000 0.298 391 G HA3 0.329 4.254 3.960 -0.058 0.000 0.298 391 G C -1.993 172.854 174.900 -0.087 0.000 1.385 391 G CA -0.606 44.485 45.100 -0.015 0.000 0.856 391 G HN 0.055 nan 8.290 nan 0.000 0.584 392 V N 0.647 120.513 119.914 -0.079 0.000 2.777 392 V HA 0.710 4.796 4.120 -0.058 0.000 0.306 392 V C -0.150 175.846 176.094 -0.163 0.000 1.112 392 V CA -0.570 61.627 62.300 -0.172 0.000 0.917 392 V CB 1.605 33.347 31.823 -0.134 0.000 1.018 392 V HN 1.137 nan 8.190 nan 0.000 0.426 393 I N 0.563 120.934 120.570 -0.332 0.000 2.689 393 I HA 0.787 4.922 4.170 -0.058 0.000 0.299 393 I C -1.410 174.607 176.117 -0.166 0.000 1.059 393 I CA -0.625 60.565 61.300 -0.183 0.000 1.055 393 I CB 2.271 40.038 38.000 -0.389 0.000 1.243 393 I HN 0.392 nan 8.210 nan 0.000 0.425 394 F N 2.368 122.450 119.950 0.221 0.000 2.538 394 F HA 0.750 5.242 4.527 -0.059 0.000 0.325 394 F C 0.373 176.372 175.800 0.331 0.000 1.066 394 F CA -0.619 57.533 58.000 0.254 0.000 0.946 394 F CB 2.290 41.351 39.000 0.102 0.000 1.199 394 F HN 0.690 nan 8.300 nan 0.000 0.473 395 S N 0.355 116.205 115.700 0.251 0.000 2.540 395 S HA 0.830 5.265 4.470 -0.058 0.000 0.275 395 S C -1.239 173.289 174.600 -0.121 0.000 1.123 395 S CA -0.684 57.446 58.200 -0.116 0.000 0.907 395 S CB 1.778 64.522 63.200 -0.760 0.000 1.081 395 S HN 0.486 nan 8.310 nan 0.000 0.476 396 S N 0.733 116.360 115.700 -0.122 0.000 2.599 396 S HA 1.017 5.452 4.470 -0.058 0.000 0.294 396 S C -0.717 173.782 174.600 -0.169 0.000 1.094 396 S CA -0.581 57.562 58.200 -0.094 0.000 0.931 396 S CB 1.596 64.797 63.200 0.001 0.000 1.093 396 S HN 1.623 nan 8.310 nan 0.000 0.488 397 A N 1.275 124.010 122.820 -0.141 0.000 2.594 397 A HA 0.644 4.929 4.320 -0.058 0.000 0.296 397 A C -1.383 176.244 177.584 0.070 0.000 1.056 397 A CA -0.688 51.283 52.037 -0.111 0.000 0.693 397 A CB 1.197 19.998 19.000 -0.330 0.000 1.278 397 A HN 0.740 nan 8.150 nan 0.000 0.408 398 E N 1.562 121.839 120.200 0.129 0.000 2.191 398 E HA 0.569 4.884 4.350 -0.058 0.000 0.278 398 E C -1.357 175.427 176.600 0.308 0.000 0.972 398 E CA -0.520 56.001 56.400 0.202 0.000 0.804 398 E CB 1.152 30.886 29.700 0.058 0.000 1.110 398 E HN 0.642 nan 8.360 nan 0.000 0.394 399 L N 4.089 125.542 121.223 0.383 0.000 2.272 399 L HA 0.378 4.683 4.340 -0.058 0.000 0.289 399 L C -0.909 176.085 176.870 0.206 0.000 1.032 399 L CA -0.260 54.733 54.840 0.255 0.000 0.810 399 L CB 1.143 43.303 42.059 0.168 0.000 1.205 399 L HN 0.626 nan 8.230 nan 0.000 0.422 400 S N 3.504 119.308 115.700 0.174 0.000 2.526 400 S HA 0.689 5.124 4.470 -0.058 0.000 0.293 400 S C -0.785 173.891 174.600 0.127 0.000 1.092 400 S CA -0.812 57.514 58.200 0.211 0.000 0.980 400 S CB 2.125 65.493 63.200 0.281 0.000 1.048 400 S HN 0.257 nan 8.310 nan 0.000 0.483 401 V N 3.005 122.962 119.914 0.072 0.000 2.370 401 V HA 0.359 4.444 4.120 -0.058 0.000 0.283 401 V C 0.068 176.102 176.094 -0.101 0.000 1.023 401 V CA -0.821 61.444 62.300 -0.057 0.000 0.857 401 V CB 1.116 32.930 31.823 -0.015 0.000 0.985 401 V HN 0.913 nan 8.190 nan 0.000 0.443 402 I N 4.993 125.383 120.570 -0.299 0.000 2.769 402 I HA 0.058 4.193 4.170 -0.058 0.000 0.285 402 I C 1.337 177.419 176.117 -0.058 0.000 1.173 402 I CA 0.574 61.736 61.300 -0.231 0.000 1.389 402 I CB 0.305 38.145 38.000 -0.268 0.000 1.404 402 I HN 0.827 nan 8.210 nan 0.000 0.544 403 A N 6.383 129.214 122.820 0.018 0.000 2.532 403 A HA 0.008 4.293 4.320 -0.058 0.000 0.248 403 A C 0.584 178.172 177.584 0.007 0.000 1.118 403 A CA 0.053 52.106 52.037 0.027 0.000 0.805 403 A CB 0.165 19.196 19.000 0.052 0.000 1.068 403 A HN 0.773 nan 8.150 nan 0.000 0.518 404 E N 0.000 120.205 120.200 0.008 0.000 2.725 404 E HA 0.000 4.315 4.350 -0.058 0.000 0.291 404 E CA 0.000 56.401 56.400 0.002 0.000 0.976 404 E CB 0.000 29.701 29.700 0.003 0.000 0.812 404 E HN 0.000 nan 8.360 nan 0.000 0.440