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 1mrj_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAT SSSYGVFISN LRKALPNERK LYDIPLLRSS LPGSQRYALI DATA SEQUENCE HLTNYADETI SVAIDVTNVY IMGYRAGDTS YFFNEASATE AAKYVFKDAM DATA SEQUENCE RKVTLPYSGN YERLQTAAGK IRENIPLGLP ALDSAITTLF YYNANSAASA DATA SEQUENCE LMVLIQSTSE AARYKFIEQQ IGKRVDKTFL PSLAIISLEN SWSALSKQIQ DATA SEQUENCE IASTNNGQFE SPVVLINAQN QRVTITNVDA GVVTSNIALL LNRNNMA 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.394 176.300 0.157 0.000 2.045 1 D CA 0.000 54.094 54.000 0.157 0.000 0.868 1 D CB 0.000 40.996 40.800 0.327 0.000 0.688 2 V N -0.377 119.628 119.914 0.152 0.000 2.735 2 V HA 0.426 nan 4.120 nan 0.000 0.310 2 V C -1.390 174.865 176.094 0.268 0.000 1.061 2 V CA -1.052 61.376 62.300 0.213 0.000 0.913 2 V CB 3.064 35.013 31.823 0.210 0.000 1.005 2 V HN 0.268 8.508 8.190 0.082 0.000 0.428 3 S N 3.474 119.343 115.700 0.282 0.000 2.536 3 S HA 0.815 nan 4.470 nan 0.000 0.298 3 S C -1.742 172.941 174.600 0.137 0.000 1.083 3 S CA -0.666 57.663 58.200 0.216 0.000 0.995 3 S CB 2.532 65.847 63.200 0.191 0.000 1.058 3 S HN 0.141 8.617 8.310 0.277 0.000 0.488 4 F N 5.345 125.119 119.950 -0.294 0.000 2.561 4 F HA 0.321 nan 4.527 nan 0.000 0.313 4 F C -2.497 173.160 175.800 -0.238 0.000 1.126 4 F CA -0.960 56.770 58.000 -0.451 0.000 0.918 4 F CB 3.789 42.063 39.000 -1.211 0.000 1.199 4 F HN 0.729 9.024 8.300 -0.008 0.000 0.444 5 R N 6.575 126.683 120.500 -0.653 0.000 2.387 5 R HA 0.661 nan 4.340 nan 0.000 0.314 5 R C -1.014 174.774 176.300 -0.854 0.000 0.958 5 R CA -0.919 54.848 56.100 -0.555 0.000 0.846 5 R CB 1.426 31.565 30.300 -0.269 0.000 1.147 5 R HN 0.383 8.292 8.270 -0.601 0.000 0.447 6 L N 3.227 124.070 121.223 -0.633 0.000 2.240 6 L HA -0.034 nan 4.340 nan 0.000 0.211 6 L C 0.421 177.272 176.870 -0.033 0.000 1.106 6 L CA 1.510 56.081 54.840 -0.447 0.000 0.793 6 L CB 0.731 42.504 42.059 -0.478 0.000 0.927 6 L HN 0.571 8.515 8.230 -0.478 0.000 0.446 7 S N -0.819 114.881 115.700 0.001 0.000 2.498 7 S HA -0.192 nan 4.470 nan 0.000 0.281 7 S C 0.977 175.564 174.600 -0.023 0.000 1.265 7 S CA 1.396 59.635 58.200 0.064 0.000 1.071 7 S CB -0.048 63.165 63.200 0.022 0.000 0.894 7 S HN -0.354 7.897 8.310 -0.098 0.000 0.491 8 G N 5.426 114.217 108.800 -0.015 0.000 2.148 8 G HA2 -0.381 nan 3.960 nan 0.000 0.254 8 G HA3 -0.381 nan 3.960 nan 0.000 0.254 8 G C -1.108 173.796 174.900 0.007 0.000 0.981 8 G CA -0.187 44.904 45.100 -0.016 0.000 0.670 8 G HN 0.324 8.599 8.290 -0.025 0.000 0.528 9 A N 0.113 122.939 122.820 0.010 0.000 2.445 9 A HA 0.192 nan 4.320 nan 0.000 0.242 9 A C -0.459 177.203 177.584 0.131 0.000 1.075 9 A CA 0.521 52.600 52.037 0.071 0.000 0.777 9 A CB 0.601 19.625 19.000 0.041 0.000 1.013 9 A HN -0.509 7.508 8.150 0.013 0.141 0.493 10 T N -1.971 112.695 114.554 0.187 0.000 2.864 10 T HA 0.413 nan 4.350 nan 0.000 0.289 10 T C 1.056 175.875 174.700 0.198 0.000 1.082 10 T CA -1.274 60.916 62.100 0.149 0.000 1.009 10 T CB 3.172 72.106 68.868 0.110 0.000 1.234 10 T HN 0.331 8.723 8.240 0.253 0.000 0.526 11 S N 1.966 117.748 115.700 0.137 0.000 2.365 11 S HA -0.437 nan 4.470 nan 0.000 0.225 11 S C 1.920 176.625 174.600 0.175 0.000 1.039 11 S CA 4.437 62.723 58.200 0.143 0.000 1.033 11 S CB -0.412 62.834 63.200 0.077 0.000 0.887 11 S HN 0.422 8.790 8.310 0.097 0.000 0.447 12 S N 1.476 117.257 115.700 0.135 0.000 2.359 12 S HA -0.248 nan 4.470 nan 0.000 0.224 12 S C 2.032 176.725 174.600 0.154 0.000 1.035 12 S CA 3.406 61.677 58.200 0.118 0.000 1.018 12 S CB -0.237 63.017 63.200 0.090 0.000 0.876 12 S HN 0.087 8.465 8.310 0.113 0.000 0.448 13 S N 1.941 117.772 115.700 0.220 0.000 2.406 13 S HA -0.237 nan 4.470 nan 0.000 0.228 13 S C 1.589 176.411 174.600 0.370 0.000 1.020 13 S CA 2.871 61.248 58.200 0.294 0.000 0.965 13 S CB -0.128 63.269 63.200 0.329 0.000 0.798 13 S HN -0.496 7.944 8.310 0.217 0.000 0.488 14 Y N 3.791 124.214 120.300 0.205 0.000 2.200 14 Y HA -0.336 nan 4.550 nan 0.000 0.290 14 Y C 1.554 177.429 175.900 -0.041 0.000 1.137 14 Y CA 3.236 61.296 58.100 -0.066 0.000 1.163 14 Y CB 0.071 38.514 38.460 -0.028 0.000 0.988 14 Y HN -0.027 8.527 8.280 0.456 0.000 0.518 15 G N -1.202 107.588 108.800 -0.017 0.000 2.418 15 G HA2 -0.481 nan 3.960 nan 0.000 0.217 15 G HA3 -0.481 nan 3.960 nan 0.000 0.217 15 G C 1.012 175.828 174.900 -0.140 0.000 1.158 15 G CA 2.180 47.205 45.100 -0.124 0.000 0.771 15 G HN -0.121 8.267 8.290 0.164 0.000 0.545 16 V N 3.645 123.543 119.914 -0.027 0.000 2.287 16 V HA -0.416 nan 4.120 nan 0.000 0.248 16 V C 1.460 177.542 176.094 -0.021 0.000 1.053 16 V CA 3.776 66.079 62.300 0.005 0.000 1.027 16 V CB -0.766 31.109 31.823 0.086 0.000 0.646 16 V HN -0.101 8.111 8.190 0.038 0.000 0.447 17 F N 0.890 120.729 119.950 -0.186 0.000 2.095 17 F HA -0.394 nan 4.527 nan 0.000 0.298 17 F C 1.390 176.999 175.800 -0.319 0.000 1.104 17 F CA 2.898 60.749 58.000 -0.248 0.000 1.232 17 F CB 0.086 38.805 39.000 -0.467 0.000 0.987 17 F HN -0.225 8.072 8.300 0.100 0.063 0.475 18 I N -1.423 118.609 120.570 -0.895 0.000 2.315 18 I HA -0.535 nan 4.170 nan 0.000 0.248 18 I C 2.232 178.055 176.117 -0.491 0.000 1.117 18 I CA 2.124 62.896 61.300 -0.880 0.000 1.404 18 I CB -1.688 35.858 38.000 -0.756 0.000 1.071 18 I HN 0.261 8.026 8.210 -0.742 0.000 0.419 19 S N 1.346 116.853 115.700 -0.321 0.000 2.353 19 S HA -0.476 nan 4.470 nan 0.000 0.222 19 S C 2.194 176.695 174.600 -0.165 0.000 1.035 19 S CA 4.210 62.297 58.200 -0.188 0.000 1.025 19 S CB -0.433 62.700 63.200 -0.112 0.000 0.902 19 S HN 0.410 8.536 8.310 -0.307 0.000 0.440 20 N N 1.941 120.550 118.700 -0.152 0.000 2.166 20 N HA -0.329 nan 4.740 nan 0.000 0.186 20 N C 2.203 177.637 175.510 -0.126 0.000 1.019 20 N CA 2.848 55.846 53.050 -0.086 0.000 0.856 20 N CB 0.075 38.561 38.487 -0.002 0.000 0.993 20 N HN -0.315 7.966 8.380 -0.166 0.000 0.426 21 L N -0.122 120.942 121.223 -0.265 0.000 2.017 21 L HA -0.313 nan 4.340 nan 0.000 0.208 21 L C 1.997 178.761 176.870 -0.177 0.000 1.073 21 L CA 2.992 57.675 54.840 -0.262 0.000 0.745 21 L CB -0.392 41.368 42.059 -0.498 0.000 0.894 21 L HN 0.116 8.103 8.230 -0.403 0.001 0.432 22 R N -1.302 119.084 120.500 -0.190 0.000 2.091 22 R HA -0.394 nan 4.340 nan 0.000 0.238 22 R C 2.610 178.863 176.300 -0.077 0.000 1.136 22 R CA 3.791 59.817 56.100 -0.123 0.000 0.959 22 R CB -0.306 29.922 30.300 -0.120 0.000 0.856 22 R HN 0.053 8.174 8.270 -0.248 0.000 0.437 23 K N -0.205 120.151 120.400 -0.072 0.000 2.280 23 K HA -0.251 nan 4.320 nan 0.000 0.202 23 K C 1.681 178.262 176.600 -0.031 0.000 1.047 23 K CA 2.471 58.733 56.287 -0.042 0.000 0.942 23 K CB -0.452 32.028 32.500 -0.034 0.000 0.739 23 K HN 0.046 8.240 8.250 -0.093 0.000 0.457 24 A N -1.983 120.815 122.820 -0.036 0.000 2.121 24 A HA -0.102 nan 4.320 nan 0.000 0.218 24 A C -0.167 177.405 177.584 -0.020 0.000 1.154 24 A CA 1.297 53.322 52.037 -0.019 0.000 0.679 24 A CB 0.394 19.386 19.000 -0.014 0.000 0.795 24 A HN -0.505 7.461 8.150 -0.056 0.151 0.458 25 L N 0.302 121.509 121.223 -0.027 0.000 2.276 25 L HA 0.312 nan 4.340 nan 0.000 0.286 25 L C -2.069 174.790 176.870 -0.018 0.000 1.061 25 L CA -2.785 52.043 54.840 -0.020 0.000 0.807 25 L CB 0.174 42.224 42.059 -0.014 0.000 1.177 25 L HN -0.517 7.517 8.230 -0.035 0.175 0.429 26 P HA 0.131 nan 4.420 nan 0.000 0.275 26 P C -1.936 175.353 177.300 -0.018 0.000 1.227 26 P CA -0.467 62.619 63.100 -0.022 0.000 0.781 26 P CB 0.467 32.148 31.700 -0.031 0.000 0.906 27 N N 1.159 119.849 118.700 -0.017 0.000 2.264 27 N HA 0.165 nan 4.740 nan 0.000 0.288 27 N C -1.067 174.431 175.510 -0.020 0.000 1.094 27 N CA -0.664 52.376 53.050 -0.016 0.000 0.817 27 N CB 2.419 40.900 38.487 -0.010 0.000 1.604 27 N HN -0.031 8.338 8.380 -0.017 0.000 0.473 28 E N 1.329 121.515 120.200 -0.023 0.000 2.127 28 E HA -0.001 nan 4.350 nan 0.000 0.191 28 E C 0.212 176.797 176.600 -0.027 0.000 0.964 28 E CA 1.705 58.090 56.400 -0.025 0.000 0.832 28 E CB 1.137 30.821 29.700 -0.028 0.000 0.790 28 E HN 0.387 8.733 8.360 -0.024 0.000 0.465 29 R N -1.453 119.030 120.500 -0.029 0.000 2.787 29 R HA 0.285 nan 4.340 nan 0.000 0.271 29 R C -1.513 174.769 176.300 -0.031 0.000 0.993 29 R CA -1.264 54.815 56.100 -0.035 0.000 0.993 29 R CB 2.247 32.521 30.300 -0.044 0.000 1.155 29 R HN -0.268 7.985 8.270 -0.028 0.000 0.486 30 K N 0.420 120.798 120.400 -0.037 0.000 2.221 30 K HA 0.490 nan 4.320 nan 0.000 0.258 30 K C -1.061 175.500 176.600 -0.064 0.000 0.944 30 K CA -0.729 55.539 56.287 -0.031 0.000 0.823 30 K CB 1.523 34.010 32.500 -0.021 0.000 1.113 30 K HN 0.174 8.397 8.250 -0.045 0.000 0.431 31 L N 3.394 124.589 121.223 -0.047 0.000 2.305 31 L HA 0.313 nan 4.340 nan 0.000 0.284 31 L C -0.254 176.607 176.870 -0.015 0.000 1.013 31 L CA -2.047 52.716 54.840 -0.129 0.000 0.819 31 L CB 0.133 42.170 42.059 -0.036 0.000 1.227 31 L HN 0.482 8.711 8.230 -0.002 0.000 0.417 32 Y N 3.431 123.739 120.300 0.013 0.000 3.589 32 Y HA -0.478 nan 4.550 nan 0.000 0.218 32 Y C -0.512 175.399 175.900 0.018 0.000 1.234 32 Y CA 0.533 58.645 58.100 0.020 0.000 1.576 32 Y CB -2.609 35.871 38.460 0.033 0.000 1.487 32 Y HN 0.725 8.634 8.280 -0.619 0.000 0.616 33 D N -7.689 112.750 120.400 0.066 0.000 3.028 33 D HA -0.420 nan 4.640 nan 0.000 0.207 33 D C -0.859 175.474 176.300 0.055 0.000 1.100 33 D CA 1.812 55.842 54.000 0.050 0.000 0.995 33 D CB -0.592 40.244 40.800 0.060 0.000 1.108 33 D HN 0.154 8.518 8.370 -0.003 0.004 0.421 34 I N -0.982 119.631 120.570 0.071 0.000 2.354 34 I HA 0.277 nan 4.170 nan 0.000 0.292 34 I C -2.273 173.866 176.117 0.036 0.000 0.989 34 I CA -2.956 58.381 61.300 0.061 0.000 1.188 34 I CB 1.106 39.159 38.000 0.087 0.000 1.342 34 I HN -0.355 7.713 8.210 0.094 0.199 0.457 35 P HA -0.084 nan 4.420 nan 0.000 0.258 35 P C -1.996 175.316 177.300 0.020 0.000 1.172 35 P CA 0.531 63.640 63.100 0.016 0.000 0.762 35 P CB -0.423 31.285 31.700 0.014 0.000 0.764 36 L N 5.757 126.981 121.223 0.002 0.000 2.260 36 L HA 0.498 nan 4.340 nan 0.000 0.289 36 L C -1.583 175.283 176.870 -0.007 0.000 1.057 36 L CA -1.097 53.737 54.840 -0.010 0.000 0.811 36 L CB 1.154 43.196 42.059 -0.027 0.000 1.184 36 L HN -0.013 8.213 8.230 -0.006 0.000 0.429 37 L N 6.223 127.449 121.223 0.005 0.000 2.464 37 L HA 0.027 nan 4.340 nan 0.000 0.264 37 L C -0.047 176.814 176.870 -0.015 0.000 1.199 37 L CA 0.443 55.291 54.840 0.012 0.000 0.818 37 L CB 0.074 42.170 42.059 0.061 0.000 1.102 37 L HN 0.331 8.564 8.230 0.006 0.000 0.473 38 R N 0.007 120.495 120.500 -0.020 0.000 2.738 38 R HA -0.014 nan 4.340 nan 0.000 0.268 38 R C -0.205 176.071 176.300 -0.040 0.000 1.062 38 R CA -0.428 55.651 56.100 -0.035 0.000 1.158 38 R CB 0.570 30.844 30.300 -0.043 0.000 1.046 38 R HN -0.040 8.221 8.270 -0.014 0.000 0.493 39 S N -0.507 115.166 115.700 -0.046 0.000 2.404 39 S HA -0.083 nan 4.470 nan 0.000 0.223 39 S C -0.697 173.871 174.600 -0.053 0.000 1.040 39 S CA 1.687 59.857 58.200 -0.049 0.000 0.957 39 S CB 0.748 63.919 63.200 -0.048 0.000 0.826 39 S HN 0.292 8.575 8.310 -0.045 0.000 0.491 40 S N 0.192 115.857 115.700 -0.058 0.000 2.546 40 S HA 0.083 nan 4.470 nan 0.000 0.272 40 S C -2.103 172.448 174.600 -0.082 0.000 1.140 40 S CA -0.252 57.907 58.200 -0.068 0.000 0.920 40 S CB 0.949 64.117 63.200 -0.055 0.000 1.083 40 S HN -0.277 8.000 8.310 -0.055 0.000 0.476 41 L N 3.718 124.872 121.223 -0.114 0.000 2.409 41 L HA 0.568 nan 4.340 nan 0.000 0.262 41 L C -2.036 174.736 176.870 -0.162 0.000 0.992 41 L CA -3.852 50.908 54.840 -0.134 0.000 0.817 41 L CB 2.819 44.779 42.059 -0.165 0.000 1.350 41 L HN 0.162 8.316 8.230 -0.128 0.000 0.411 42 P HA 0.037 nan 4.420 nan 0.000 0.272 42 P C 0.794 177.924 177.300 -0.283 0.000 1.230 42 P CA -0.419 62.591 63.100 -0.151 0.000 0.788 42 P CB 0.596 32.243 31.700 -0.087 0.000 0.949 43 G N -0.338 108.214 108.800 -0.414 0.000 2.469 43 G HA2 -0.406 nan 3.960 nan 0.000 0.220 43 G HA3 -0.406 nan 3.960 nan 0.000 0.220 43 G C 1.514 176.009 174.900 -0.676 0.000 1.136 43 G CA 2.541 47.037 45.100 -1.008 0.000 0.759 43 G HN 0.661 8.793 8.290 -0.263 0.000 0.562 44 S N -0.887 114.647 115.700 -0.277 0.000 2.555 44 S HA -0.127 nan 4.470 nan 0.000 0.230 44 S C 0.732 175.288 174.600 -0.074 0.000 0.978 44 S CA 2.070 60.236 58.200 -0.057 0.000 0.934 44 S CB -0.267 62.952 63.200 0.031 0.000 0.766 44 S HN 0.053 8.231 8.310 -0.197 0.014 0.533 45 Q N -1.151 118.556 119.800 -0.155 0.000 2.214 45 Q HA 0.111 nan 4.340 nan 0.000 0.229 45 Q C 0.727 176.597 176.000 -0.216 0.000 0.835 45 Q CA 0.377 56.100 55.803 -0.134 0.000 0.953 45 Q CB 1.298 29.969 28.738 -0.112 0.000 1.131 45 Q HN -0.047 7.897 8.270 -0.228 0.190 0.501 46 R N -0.251 120.008 120.500 -0.402 0.000 2.200 46 R HA -0.079 nan 4.340 nan 0.000 0.208 46 R C -1.001 174.834 176.300 -0.776 0.000 1.033 46 R CA 2.056 57.754 56.100 -0.669 0.000 1.000 46 R CB 1.454 31.131 30.300 -1.038 0.000 0.906 46 R HN -0.551 7.357 8.270 -0.415 0.113 0.462 47 Y N -3.856 116.401 120.300 -0.071 0.000 2.446 47 Y HA 0.525 nan 4.550 nan 0.000 0.345 47 Y C -1.249 174.636 175.900 -0.024 0.000 0.984 47 Y CA -2.092 55.987 58.100 -0.035 0.000 1.058 47 Y CB 2.890 41.326 38.460 -0.040 0.000 1.220 47 Y HN -0.762 7.326 8.280 -0.224 0.058 0.455 48 A N 2.003 124.903 122.820 0.134 0.000 2.401 48 A HA 0.387 nan 4.320 nan 0.000 0.310 48 A C -2.536 175.088 177.584 0.067 0.000 1.075 48 A CA -1.864 50.220 52.037 0.077 0.000 0.746 48 A CB 2.909 21.937 19.000 0.046 0.000 1.277 48 A HN 0.960 9.214 8.150 0.174 0.000 0.425 49 L N 1.495 122.737 121.223 0.032 0.000 2.295 49 L HA 0.879 nan 4.340 nan 0.000 0.285 49 L C -1.111 175.667 176.870 -0.153 0.000 1.035 49 L CA -1.771 53.047 54.840 -0.036 0.000 0.806 49 L CB 1.359 43.412 42.059 -0.009 0.000 1.214 49 L HN 0.352 8.606 8.230 0.041 0.000 0.426 50 I N 1.250 121.731 120.570 -0.148 0.000 2.433 50 I HA 0.691 nan 4.170 nan 0.000 0.292 50 I C -2.068 173.899 176.117 -0.251 0.000 1.001 50 I CA -2.034 59.184 61.300 -0.136 0.000 1.119 50 I CB 3.245 41.330 38.000 0.140 0.000 1.289 50 I HN 0.777 8.963 8.210 -0.040 0.000 0.438 51 H N 7.283 126.441 119.070 0.147 0.000 2.488 51 H HA 0.693 nan 4.556 nan 0.000 0.322 51 H C -1.503 173.846 175.328 0.035 0.000 1.078 51 H CA -1.459 54.646 56.048 0.096 0.000 1.260 51 H CB 1.722 31.533 29.762 0.082 0.000 1.425 51 H HN 0.846 8.985 8.280 -0.059 0.106 0.471 52 L N 4.051 125.331 121.223 0.095 0.000 2.356 52 L HA 0.551 nan 4.340 nan 0.000 0.277 52 L C -1.606 175.236 176.870 -0.047 0.000 0.996 52 L CA -1.005 53.833 54.840 -0.004 0.000 0.822 52 L CB 2.450 44.508 42.059 -0.002 0.000 1.256 52 L HN 0.777 9.077 8.230 0.117 0.000 0.413 53 T N 5.392 119.871 114.554 -0.125 0.000 2.812 53 T HA 0.607 nan 4.350 nan 0.000 0.282 53 T C -1.077 173.484 174.700 -0.232 0.000 0.990 53 T CA -0.809 61.196 62.100 -0.159 0.000 0.960 53 T CB 1.395 70.184 68.868 -0.133 0.000 0.948 53 T HN 0.555 8.689 8.240 -0.176 0.000 0.438 54 N N 6.647 125.200 118.700 -0.245 0.000 2.366 54 N HA 0.330 nan 4.740 nan 0.000 0.277 54 N C 1.492 176.879 175.510 -0.205 0.000 1.275 54 N CA -1.512 51.350 53.050 -0.313 0.000 0.964 54 N CB 0.546 38.853 38.487 -0.300 0.000 1.167 54 N HN 0.331 8.567 8.380 -0.240 0.000 0.568 55 Y N -0.906 119.321 120.300 -0.122 0.000 2.274 55 Y HA -0.307 nan 4.550 nan 0.000 0.290 55 Y C 0.777 176.619 175.900 -0.098 0.000 1.145 55 Y CA 2.599 60.636 58.100 -0.104 0.000 1.203 55 Y CB -0.507 37.907 38.460 -0.077 0.000 0.984 55 Y HN 0.155 8.493 8.280 -0.493 -0.354 0.533 56 A N -4.230 118.610 122.820 0.034 0.000 2.302 56 A HA -0.062 nan 4.320 nan 0.000 0.219 56 A C -0.947 176.588 177.584 -0.082 0.000 1.243 56 A CA -0.349 51.678 52.037 -0.017 0.000 0.856 56 A CB -0.415 18.575 19.000 -0.017 0.000 0.893 56 A HN -0.202 8.025 8.150 -0.011 -0.084 0.491 57 D N -3.981 116.358 120.400 -0.101 0.000 2.837 57 D HA -0.425 nan 4.640 nan 0.000 0.230 57 D C -1.356 174.818 176.300 -0.211 0.000 1.152 57 D CA 1.757 55.680 54.000 -0.127 0.000 0.736 57 D CB -0.800 39.953 40.800 -0.078 0.000 1.084 57 D HN -0.173 7.952 8.370 -0.078 0.197 0.429 58 E N -1.962 118.028 120.200 -0.351 0.000 2.197 58 E HA 0.213 nan 4.350 nan 0.000 0.281 58 E C -0.964 175.355 176.600 -0.469 0.000 0.995 58 E CA -0.532 55.446 56.400 -0.702 0.000 0.808 58 E CB 2.163 31.118 29.700 -1.242 0.000 1.093 58 E HN -0.026 8.515 8.360 -0.307 -0.365 0.394 59 T N 4.974 119.378 114.554 -0.249 0.000 2.823 59 T HA 0.791 nan 4.350 nan 0.000 0.279 59 T C -1.289 173.527 174.700 0.194 0.000 0.998 59 T CA -0.623 61.473 62.100 -0.006 0.000 0.994 59 T CB 1.061 69.951 68.868 0.036 0.000 0.960 59 T HN 0.443 8.561 8.240 -0.204 0.000 0.448 60 I N -0.862 119.796 120.570 0.146 0.000 2.740 60 I HA 0.917 nan 4.170 nan 0.000 0.303 60 I C -1.930 174.285 176.117 0.162 0.000 1.044 60 I CA -2.424 58.978 61.300 0.170 0.000 1.064 60 I CB 3.008 41.071 38.000 0.105 0.000 1.249 60 I HN 0.524 8.776 8.210 0.070 0.000 0.433 61 S N 3.019 118.821 115.700 0.169 0.000 2.454 61 S HA 0.671 nan 4.470 nan 0.000 0.306 61 S C -1.412 173.346 174.600 0.264 0.000 1.100 61 S CA -0.950 57.383 58.200 0.221 0.000 1.087 61 S CB 1.425 64.835 63.200 0.349 0.000 1.019 61 S HN 0.065 8.441 8.310 0.110 0.000 0.480 62 V N 4.333 124.391 119.914 0.240 0.000 2.495 62 V HA 0.666 nan 4.120 nan 0.000 0.298 62 V C -1.492 174.757 176.094 0.258 0.000 1.031 62 V CA -1.645 60.821 62.300 0.277 0.000 0.871 62 V CB 2.400 34.320 31.823 0.162 0.000 0.988 62 V HN 0.997 9.150 8.190 0.119 0.108 0.432 63 A N 6.961 129.939 122.820 0.263 0.000 2.289 63 A HA 0.987 nan 4.320 nan 0.000 0.298 63 A C -1.948 175.739 177.584 0.172 0.000 1.208 63 A CA -1.782 50.310 52.037 0.092 0.000 0.845 63 A CB 0.983 19.895 19.000 -0.147 0.000 1.125 63 A HN 0.828 9.177 8.150 0.332 0.000 0.517 64 I N -1.819 118.862 120.570 0.185 0.000 2.530 64 I HA 0.813 nan 4.170 nan 0.000 0.297 64 I C -1.919 174.362 176.117 0.275 0.000 1.011 64 I CA -2.652 58.776 61.300 0.213 0.000 1.107 64 I CB 3.173 41.252 38.000 0.131 0.000 1.285 64 I HN 0.720 9.022 8.210 0.154 0.000 0.436 65 D N 5.122 125.697 120.400 0.292 0.000 2.339 65 D HA 0.092 nan 4.640 nan 0.000 0.256 65 D C 0.994 177.334 176.300 0.066 0.000 1.214 65 D CA 0.181 54.280 54.000 0.166 0.000 0.877 65 D CB 1.242 42.169 40.800 0.211 0.000 1.111 65 D HN 0.134 8.692 8.370 0.313 0.000 0.478 66 V N 0.136 120.027 119.914 -0.038 0.000 3.305 66 V HA 0.030 nan 4.120 nan 0.000 0.269 66 V C 0.562 176.657 176.094 0.001 0.000 1.157 66 V CA 1.819 64.108 62.300 -0.018 0.000 1.157 66 V CB -1.240 30.552 31.823 -0.052 0.000 0.772 66 V HN 0.668 8.769 8.190 -0.149 0.000 0.498 67 T N -4.296 110.254 114.554 -0.007 0.000 3.054 67 T HA 0.036 nan 4.350 nan 0.000 0.259 67 T C 0.267 175.038 174.700 0.118 0.000 1.092 67 T CA 2.670 64.783 62.100 0.021 0.000 1.121 67 T CB 0.560 69.411 68.868 -0.028 0.000 0.912 67 T HN 0.387 8.907 8.240 -0.048 -0.309 0.489 68 N N -2.583 116.234 118.700 0.194 0.000 2.082 68 N HA 0.189 nan 4.740 nan 0.000 0.228 68 N C 0.140 175.907 175.510 0.428 0.000 1.341 68 N CA -1.089 52.197 53.050 0.395 0.000 0.873 68 N CB 1.283 39.979 38.487 0.348 0.000 1.137 68 N HN -0.739 7.857 8.380 0.153 -0.124 0.505 69 V N -3.712 116.337 119.914 0.225 0.000 3.774 69 V HA -0.508 nan 4.120 nan 0.000 0.216 69 V C -0.578 175.561 176.094 0.075 0.000 0.441 69 V CA 1.498 63.844 62.300 0.077 0.000 0.985 69 V CB -2.943 28.817 31.823 -0.105 0.000 1.085 69 V HN -0.014 8.287 8.190 0.184 0.000 1.240 70 Y N -1.105 119.238 120.300 0.070 0.000 2.319 70 Y HA -0.029 nan 4.550 nan 0.000 0.328 70 Y C 0.035 176.022 175.900 0.146 0.000 1.133 70 Y CA 0.344 58.495 58.100 0.085 0.000 1.265 70 Y CB 1.593 40.112 38.460 0.098 0.000 1.218 70 Y HN -0.363 8.434 8.280 0.422 -0.263 0.508 71 I N 5.645 126.351 120.570 0.228 0.000 2.452 71 I HA -0.172 nan 4.170 nan 0.000 0.287 71 I C -0.084 176.323 176.117 0.483 0.000 1.079 71 I CA 1.440 62.926 61.300 0.310 0.000 1.387 71 I CB 0.079 38.250 38.000 0.286 0.000 1.404 71 I HN 0.402 8.658 8.210 0.076 0.000 0.522 72 M N 6.721 126.560 119.600 0.398 0.000 2.357 72 M HA 0.156 nan 4.480 nan 0.000 0.266 72 M C -0.357 176.136 176.300 0.322 0.000 1.095 72 M CA 0.053 55.612 55.300 0.432 0.000 1.156 72 M CB 0.789 33.586 32.600 0.328 0.000 1.365 72 M HN 1.005 9.483 8.290 0.312 0.000 0.447 73 G N -6.063 102.801 108.800 0.108 0.000 2.321 73 G HA2 0.338 nan 3.960 nan 0.000 0.296 73 G HA3 0.338 nan 3.960 nan 0.000 0.296 73 G C -3.235 171.691 174.900 0.044 0.000 1.287 73 G CA 0.686 45.663 45.100 -0.205 0.000 0.846 73 G HN -0.837 7.560 8.290 0.178 0.000 0.508 74 Y N -4.121 116.044 120.300 -0.225 0.000 2.655 74 Y HA 0.999 nan 4.550 nan 0.000 0.336 74 Y C -3.235 172.370 175.900 -0.491 0.000 1.154 74 Y CA -2.540 55.471 58.100 -0.149 0.000 1.055 74 Y CB 3.712 42.099 38.460 -0.121 0.000 1.295 74 Y HN 0.588 8.570 8.280 -0.497 0.000 0.465 75 R N -0.471 119.674 120.500 -0.591 0.000 2.686 75 R HA 0.766 nan 4.340 nan 0.000 0.286 75 R C -2.388 173.804 176.300 -0.179 0.000 0.969 75 R CA -2.094 53.567 56.100 -0.731 0.000 0.898 75 R CB 4.338 33.863 30.300 -1.292 0.000 1.183 75 R HN 0.918 8.925 8.270 -0.257 0.109 0.456 76 A N 6.180 128.903 122.820 -0.162 0.000 2.466 76 A HA 0.515 nan 4.320 nan 0.000 0.291 76 A C -0.836 176.582 177.584 -0.276 0.000 1.234 76 A CA -1.205 50.739 52.037 -0.155 0.000 0.752 76 A CB 1.313 20.218 19.000 -0.157 0.000 1.153 76 A HN 0.579 8.577 8.150 -0.252 0.000 0.458 77 G N 4.804 113.488 108.800 -0.193 0.000 2.574 77 G HA2 -0.468 nan 3.960 nan 0.000 0.301 77 G HA3 -0.468 nan 3.960 nan 0.000 0.301 77 G C -0.242 174.569 174.900 -0.149 0.000 1.166 77 G CA 1.939 46.948 45.100 -0.152 0.000 0.971 77 G HN 0.627 8.862 8.290 -0.091 0.000 0.542 78 D N 3.496 123.803 120.400 -0.155 0.000 2.363 78 D HA 0.166 nan 4.640 nan 0.000 0.214 78 D C -0.845 175.336 176.300 -0.199 0.000 1.093 78 D CA -0.708 53.208 54.000 -0.140 0.000 0.837 78 D CB 0.739 41.480 40.800 -0.098 0.000 0.948 78 D HN 0.058 8.329 8.370 -0.165 0.000 0.507 79 T N 2.103 116.489 114.554 -0.281 0.000 2.824 79 T HA 0.683 nan 4.350 nan 0.000 0.282 79 T C -1.850 172.479 174.700 -0.617 0.000 0.993 79 T CA -0.396 61.441 62.100 -0.438 0.000 0.967 79 T CB 2.762 71.339 68.868 -0.485 0.000 0.960 79 T HN -0.512 7.509 8.240 -0.262 0.061 0.441 80 S N 4.491 119.793 115.700 -0.663 0.000 2.608 80 S HA 0.891 nan 4.470 nan 0.000 0.291 80 S C -1.493 172.480 174.600 -1.044 0.000 1.146 80 S CA -2.173 55.590 58.200 -0.728 0.000 1.043 80 S CB 2.156 65.209 63.200 -0.245 0.000 1.037 80 S HN 0.996 8.895 8.310 -0.513 0.104 0.520 81 Y N -0.790 118.962 120.300 -0.913 0.000 2.406 81 Y HA 0.644 nan 4.550 nan 0.000 0.340 81 Y C -1.236 174.161 175.900 -0.838 0.000 0.975 81 Y CA -1.250 56.360 58.100 -0.816 0.000 1.056 81 Y CB 3.268 41.044 38.460 -1.140 0.000 1.210 81 Y HN 0.862 8.479 8.280 -0.937 0.102 0.448 82 F N -0.055 119.801 119.950 -0.158 0.000 2.551 82 F HA 0.520 nan 4.527 nan 0.000 0.316 82 F C -0.822 174.937 175.800 -0.068 0.000 1.089 82 F CA -1.767 56.180 58.000 -0.089 0.000 0.915 82 F CB 3.991 42.976 39.000 -0.025 0.000 1.186 82 F HN 0.555 8.861 8.300 0.009 0.000 0.456 83 F N 0.731 120.843 119.950 0.270 0.000 2.545 83 F HA -0.130 nan 4.527 nan 0.000 0.348 83 F C 0.646 176.546 175.800 0.167 0.000 1.163 83 F CA 1.075 59.204 58.000 0.215 0.000 1.331 83 F CB 0.107 39.254 39.000 0.244 0.000 1.138 83 F HN 0.043 8.465 8.300 0.203 0.000 0.602 84 N N 3.496 122.410 118.700 0.357 0.000 2.968 84 N HA -0.069 nan 4.740 nan 0.000 0.271 84 N C -1.973 173.645 175.510 0.180 0.000 1.174 84 N CA 0.395 53.564 53.050 0.198 0.000 1.096 84 N CB -0.173 38.391 38.487 0.129 0.000 1.403 84 N HN 0.103 8.637 8.380 0.429 0.103 0.522 85 E N 0.024 120.330 120.200 0.178 0.000 2.430 85 E HA 0.155 nan 4.350 nan 0.000 0.279 85 E C -0.929 175.730 176.600 0.098 0.000 1.003 85 E CA -1.271 55.202 56.400 0.123 0.000 0.801 85 E CB 2.341 32.112 29.700 0.118 0.000 1.313 85 E HN -0.560 7.871 8.360 0.215 0.058 0.459 86 A N 0.690 123.548 122.820 0.063 0.000 1.898 86 A HA -0.151 nan 4.320 nan 0.000 0.216 86 A C 1.903 179.522 177.584 0.059 0.000 1.181 86 A CA 3.353 55.417 52.037 0.045 0.000 0.620 86 A CB -0.451 18.566 19.000 0.029 0.000 0.819 86 A HN 0.576 8.759 8.150 0.055 0.000 0.442 87 S N -1.235 114.509 115.700 0.074 0.000 2.402 87 S HA -0.310 nan 4.470 nan 0.000 0.229 87 S C 1.645 176.334 174.600 0.149 0.000 1.021 87 S CA 3.220 61.484 58.200 0.107 0.000 0.974 87 S CB -0.810 62.444 63.200 0.089 0.000 0.800 87 S HN 0.384 8.730 8.310 0.061 0.000 0.484 88 A N 1.374 124.298 122.820 0.173 0.000 1.930 88 A HA -0.174 nan 4.320 nan 0.000 0.217 88 A C 1.607 179.201 177.584 0.017 0.000 1.175 88 A CA 2.551 54.719 52.037 0.219 0.000 0.627 88 A CB -0.814 18.405 19.000 0.365 0.000 0.815 88 A HN 0.030 8.288 8.150 0.179 0.000 0.443 89 T N -2.416 112.125 114.554 -0.020 0.000 2.904 89 T HA -0.302 nan 4.350 nan 0.000 0.267 89 T C 1.964 176.582 174.700 -0.137 0.000 1.059 89 T CA 3.453 65.470 62.100 -0.139 0.000 1.137 89 T CB -0.394 68.428 68.868 -0.077 0.000 0.879 89 T HN -0.302 7.875 8.240 0.041 0.087 0.467 90 E N 2.229 122.417 120.200 -0.020 0.000 2.051 90 E HA -0.312 nan 4.350 nan 0.000 0.192 90 E C 2.011 178.654 176.600 0.072 0.000 0.991 90 E CA 2.354 58.795 56.400 0.069 0.000 0.799 90 E CB -0.283 29.512 29.700 0.160 0.000 0.748 90 E HN -0.432 7.939 8.360 0.018 0.000 0.449 91 A N -0.716 122.078 122.820 -0.043 0.000 1.917 91 A HA -0.291 nan 4.320 nan 0.000 0.219 91 A C 2.132 179.497 177.584 -0.365 0.000 1.182 91 A CA 2.967 54.761 52.037 -0.405 0.000 0.633 91 A CB -1.005 17.795 19.000 -0.332 0.000 0.819 91 A HN 0.112 8.285 8.150 0.038 0.000 0.448 92 A N -2.505 119.990 122.820 -0.541 0.000 2.125 92 A HA -0.205 nan 4.320 nan 0.000 0.219 92 A C 1.353 178.687 177.584 -0.417 0.000 1.156 92 A CA 2.401 53.955 52.037 -0.804 0.000 0.671 92 A CB -0.597 17.719 19.000 -1.139 0.000 0.794 92 A HN -0.144 7.610 8.150 -0.513 0.088 0.459 93 K N -3.268 116.923 120.400 -0.349 0.000 2.366 93 K HA -0.174 nan 4.320 nan 0.000 0.198 93 K C 0.594 176.830 176.600 -0.607 0.000 1.044 93 K CA 2.067 58.068 56.287 -0.478 0.000 0.973 93 K CB 0.397 32.539 32.500 -0.596 0.000 0.767 93 K HN -0.217 7.701 8.250 -0.267 0.172 0.475 94 Y N -3.967 116.242 120.300 -0.151 0.000 2.638 94 Y HA 0.056 nan 4.550 nan 0.000 0.275 94 Y C -0.539 175.290 175.900 -0.119 0.000 1.122 94 Y CA 1.127 59.175 58.100 -0.085 0.000 1.266 94 Y CB 2.714 41.184 38.460 0.016 0.000 1.317 94 Y HN -0.304 7.706 8.280 -0.154 0.178 0.501 95 V N -6.782 113.070 119.914 -0.103 0.000 2.769 95 V HA 0.285 nan 4.120 nan 0.000 0.312 95 V C -0.667 175.368 176.094 -0.098 0.000 1.058 95 V CA -2.143 60.003 62.300 -0.257 0.000 0.952 95 V CB 1.554 32.971 31.823 -0.676 0.000 1.019 95 V HN -0.468 7.628 8.190 -0.157 0.000 0.445 96 F N -2.258 117.757 119.950 0.109 0.000 3.091 96 F HA -0.366 nan 4.527 nan 0.000 0.288 96 F C 0.790 176.620 175.800 0.050 0.000 0.907 96 F CA -0.052 57.998 58.000 0.083 0.000 1.028 96 F CB -2.842 36.214 39.000 0.094 0.000 1.022 96 F HN 0.266 8.554 8.300 -0.020 0.000 0.665 97 K N -0.073 120.426 120.400 0.165 0.000 2.288 97 K HA -0.195 nan 4.320 nan 0.000 0.201 97 K C 0.156 176.787 176.600 0.051 0.000 1.048 97 K CA 1.976 58.304 56.287 0.067 0.000 0.956 97 K CB -0.451 32.059 32.500 0.018 0.000 0.746 97 K HN 0.424 8.764 8.250 0.151 0.000 0.461 98 D N -3.292 117.151 120.400 0.071 0.000 2.340 98 D HA -0.056 nan 4.640 nan 0.000 0.220 98 D C -0.433 175.877 176.300 0.017 0.000 1.039 98 D CA -0.406 53.616 54.000 0.037 0.000 0.866 98 D CB -0.856 39.969 40.800 0.042 0.000 0.913 98 D HN -0.310 8.093 8.370 0.109 0.033 0.523 99 A N -0.064 122.771 122.820 0.025 0.000 2.540 99 A HA -0.170 nan 4.320 nan 0.000 0.239 99 A C -0.004 177.548 177.584 -0.053 0.000 1.061 99 A CA 0.697 52.713 52.037 -0.036 0.000 0.758 99 A CB 0.610 19.578 19.000 -0.053 0.000 0.991 99 A HN -0.382 7.637 8.150 0.075 0.175 0.502 100 M N 1.963 121.517 119.600 -0.077 0.000 2.248 100 M HA -0.162 nan 4.480 nan 0.000 0.265 100 M C 0.867 177.110 176.300 -0.094 0.000 1.079 100 M CA 2.620 57.877 55.300 -0.072 0.000 1.150 100 M CB 0.825 33.385 32.600 -0.065 0.000 1.366 100 M HN 0.130 8.364 8.290 -0.093 0.000 0.433 101 R N -1.475 118.942 120.500 -0.137 0.000 2.393 101 R HA 0.218 nan 4.340 nan 0.000 0.310 101 R C -2.176 173.986 176.300 -0.231 0.000 0.968 101 R CA -1.079 54.914 56.100 -0.178 0.000 0.867 101 R CB 1.699 31.867 30.300 -0.219 0.000 1.124 101 R HN -0.466 7.713 8.270 -0.152 0.000 0.450 102 K N 4.037 124.321 120.400 -0.193 0.000 2.413 102 K HA 0.487 nan 4.320 nan 0.000 0.257 102 K C -1.421 175.044 176.600 -0.225 0.000 0.946 102 K CA -1.015 55.157 56.287 -0.192 0.000 0.823 102 K CB 2.260 34.728 32.500 -0.054 0.000 1.109 102 K HN 0.260 8.419 8.250 -0.152 0.000 0.427 103 V N 5.595 125.290 119.914 -0.365 0.000 2.513 103 V HA 0.473 nan 4.120 nan 0.000 0.299 103 V C -1.707 174.304 176.094 -0.139 0.000 1.035 103 V CA -1.956 60.182 62.300 -0.269 0.000 0.889 103 V CB 3.101 34.713 31.823 -0.351 0.000 0.988 103 V HN 0.846 8.686 8.190 -0.583 0.000 0.440 104 T N 7.898 122.416 114.554 -0.060 0.000 2.743 104 T HA 0.375 nan 4.350 nan 0.000 0.293 104 T C 0.159 174.836 174.700 -0.038 0.000 0.945 104 T CA 0.009 62.108 62.100 -0.001 0.000 1.030 104 T CB -0.094 68.781 68.868 0.012 0.000 0.912 104 T HN 0.257 8.457 8.240 -0.067 0.000 0.483 105 L N 6.278 127.467 121.223 -0.057 0.000 2.452 105 L HA 0.239 nan 4.340 nan 0.000 0.267 105 L C -0.065 176.652 176.870 -0.255 0.000 1.188 105 L CA -1.495 53.225 54.840 -0.200 0.000 0.821 105 L CB 0.137 42.032 42.059 -0.272 0.000 1.102 105 L HN 0.686 8.804 8.230 -0.006 0.109 0.470 106 P HA 0.057 nan 4.420 nan 0.000 0.253 106 P C -2.433 174.819 177.300 -0.079 0.000 1.281 106 P CA 0.570 63.554 63.100 -0.193 0.000 0.792 106 P CB -0.163 31.488 31.700 -0.083 0.000 1.193 107 Y N -6.296 114.133 120.300 0.216 0.000 2.609 107 Y HA 0.298 nan 4.550 nan 0.000 0.336 107 Y C -1.808 174.244 175.900 0.254 0.000 1.129 107 Y CA -3.504 54.713 58.100 0.196 0.000 1.040 107 Y CB 1.405 39.974 38.460 0.182 0.000 1.310 107 Y HN -0.903 7.042 8.280 -0.387 0.103 0.460 108 S N 1.215 117.119 115.700 0.338 0.000 2.626 108 S HA 0.158 nan 4.470 nan 0.000 0.257 108 S C 0.972 175.457 174.600 -0.190 0.000 1.288 108 S CA -0.446 57.844 58.200 0.150 0.000 0.980 108 S CB 0.806 64.044 63.200 0.062 0.000 0.975 108 S HN 0.345 8.817 8.310 0.270 0.000 0.577 109 G N -1.464 106.907 108.800 -0.714 0.000 3.314 109 G HA2 0.099 nan 3.960 nan 0.000 0.238 109 G HA3 0.099 nan 3.960 nan 0.000 0.238 109 G C -1.069 173.509 174.900 -0.537 0.000 1.184 109 G CA -0.595 43.702 45.100 -1.339 0.000 0.806 109 G HN 0.254 8.635 8.290 -0.407 -0.335 0.536 110 N N -0.300 118.238 118.700 -0.269 0.000 2.508 110 N HA -0.055 nan 4.740 nan 0.000 0.285 110 N C 0.457 175.893 175.510 -0.123 0.000 1.144 110 N CA -0.650 52.295 53.050 -0.176 0.000 0.978 110 N CB 1.718 40.181 38.487 -0.040 0.000 1.180 110 N HN -0.946 7.234 8.380 -0.203 0.077 0.484 111 Y N 0.843 121.124 120.300 -0.031 0.000 2.207 111 Y HA -0.369 nan 4.550 nan 0.000 0.287 111 Y C 2.063 177.940 175.900 -0.038 0.000 1.156 111 Y CA 3.788 61.863 58.100 -0.042 0.000 1.182 111 Y CB -0.602 37.844 38.460 -0.023 0.000 0.979 111 Y HN 0.586 8.753 8.280 -0.188 0.000 0.521 112 E N -0.735 119.548 120.200 0.137 0.000 2.106 112 E HA -0.247 nan 4.350 nan 0.000 0.192 112 E C 2.923 179.550 176.600 0.045 0.000 0.984 112 E CA 3.528 59.976 56.400 0.080 0.000 0.806 112 E CB -1.188 28.552 29.700 0.067 0.000 0.750 112 E HN 0.532 8.974 8.360 0.137 0.000 0.458 113 R N -0.418 120.100 120.500 0.031 0.000 2.073 113 R HA -0.213 nan 4.340 nan 0.000 0.234 113 R C 2.643 178.905 176.300 -0.064 0.000 1.134 113 R CA 2.801 58.911 56.100 0.017 0.000 0.952 113 R CB -0.406 29.922 30.300 0.047 0.000 0.850 113 R HN -0.674 7.746 8.270 0.032 -0.131 0.433 114 L N -0.945 120.215 121.223 -0.105 0.000 2.046 114 L HA -0.382 nan 4.340 nan 0.000 0.208 114 L C 2.267 179.077 176.870 -0.100 0.000 1.077 114 L CA 3.154 57.879 54.840 -0.193 0.000 0.747 114 L CB -0.392 41.615 42.059 -0.085 0.000 0.896 114 L HN -0.021 8.175 8.230 -0.056 0.000 0.432 115 Q N -1.338 118.450 119.800 -0.019 0.000 2.079 115 Q HA -0.365 nan 4.340 nan 0.000 0.200 115 Q C 2.778 178.765 176.000 -0.021 0.000 0.974 115 Q CA 3.748 59.539 55.803 -0.019 0.000 0.840 115 Q CB -0.145 28.588 28.738 -0.008 0.000 0.898 115 Q HN 0.321 8.494 8.270 0.024 0.111 0.430 116 T N 1.684 116.232 114.554 -0.010 0.000 2.684 116 T HA -0.325 nan 4.350 nan 0.000 0.267 116 T C 1.526 176.227 174.700 0.003 0.000 1.036 116 T CA 3.695 65.798 62.100 0.004 0.000 1.148 116 T CB -0.453 68.429 68.868 0.023 0.000 0.863 116 T HN -0.464 7.775 8.240 -0.002 0.000 0.436 117 A N 0.852 123.658 122.820 -0.023 0.000 1.902 117 A HA -0.168 nan 4.320 nan 0.000 0.217 117 A C 1.192 178.769 177.584 -0.013 0.000 1.181 117 A CA 2.172 54.203 52.037 -0.010 0.000 0.623 117 A CB -0.507 18.410 19.000 -0.138 0.000 0.818 117 A HN -0.067 8.051 8.150 -0.053 0.000 0.443 118 A N -3.069 119.723 122.820 -0.046 0.000 2.016 118 A HA -0.068 nan 4.320 nan 0.000 0.217 118 A C 0.865 178.441 177.584 -0.015 0.000 1.162 118 A CA 0.714 52.734 52.037 -0.029 0.000 0.662 118 A CB 0.814 19.790 19.000 -0.040 0.000 0.812 118 A HN 0.174 8.164 8.150 -0.076 0.115 0.450 119 G N -2.998 105.795 108.800 -0.012 0.000 2.176 119 G HA2 -0.403 nan 3.960 nan 0.000 0.252 119 G HA3 -0.403 nan 3.960 nan 0.000 0.252 119 G C -0.865 174.026 174.900 -0.016 0.000 1.024 119 G CA 0.225 45.321 45.100 -0.007 0.000 0.755 119 G HN -0.077 7.984 8.290 -0.015 0.220 0.507 120 K N -1.315 119.070 120.400 -0.025 0.000 2.525 120 K HA 0.265 nan 4.320 nan 0.000 0.254 120 K C -1.561 175.013 176.600 -0.044 0.000 0.934 120 K CA -1.659 54.608 56.287 -0.034 0.000 0.802 120 K CB 4.050 36.527 32.500 -0.039 0.000 1.295 120 K HN -0.588 7.632 8.250 -0.026 0.014 0.433 121 I N -2.348 118.192 120.570 -0.051 0.000 2.834 121 I HA 0.338 nan 4.170 nan 0.000 0.305 121 I C 0.530 176.588 176.117 -0.098 0.000 1.008 121 I CA -1.289 59.970 61.300 -0.069 0.000 1.273 121 I CB 1.136 39.100 38.000 -0.060 0.000 1.432 121 I HN 0.112 8.295 8.210 -0.045 0.000 0.557 122 R N 1.994 122.409 120.500 -0.142 0.000 2.091 122 R HA -0.364 nan 4.340 nan 0.000 0.238 122 R C 2.669 178.875 176.300 -0.156 0.000 1.136 122 R CA 4.272 60.259 56.100 -0.188 0.000 0.959 122 R CB -0.377 29.743 30.300 -0.299 0.000 0.856 122 R HN 0.332 8.773 8.270 -0.148 -0.260 0.437 123 E N -2.232 117.893 120.200 -0.125 0.000 2.331 123 E HA -0.231 nan 4.350 nan 0.000 0.199 123 E C 0.662 177.204 176.600 -0.097 0.000 1.008 123 E CA 2.176 58.515 56.400 -0.102 0.000 0.843 123 E CB -0.530 29.129 29.700 -0.069 0.000 0.761 123 E HN 0.248 8.537 8.360 -0.118 0.000 0.507 124 N N -2.809 115.836 118.700 -0.092 0.000 2.230 124 N HA 0.118 nan 4.740 nan 0.000 0.202 124 N C -1.587 173.868 175.510 -0.090 0.000 1.119 124 N CA 0.128 53.131 53.050 -0.078 0.000 0.851 124 N CB 1.112 39.565 38.487 -0.057 0.000 0.990 124 N HN -0.506 7.639 8.380 -0.095 0.178 0.497 125 I N 1.730 122.229 120.570 -0.119 0.000 2.362 125 I HA 0.193 nan 4.170 nan 0.000 0.289 125 I C -2.634 173.378 176.117 -0.176 0.000 0.994 125 I CA -2.968 58.258 61.300 -0.123 0.000 1.158 125 I CB 1.002 38.935 38.000 -0.111 0.000 1.315 125 I HN -0.645 7.418 8.210 -0.136 0.066 0.451 126 P HA 0.063 nan 4.420 nan 0.000 0.267 126 P C -1.882 175.265 177.300 -0.256 0.000 1.205 126 P CA -0.052 62.923 63.100 -0.208 0.000 0.765 126 P CB 0.417 32.049 31.700 -0.114 0.000 0.828 127 L N 2.822 123.768 121.223 -0.461 0.000 2.299 127 L HA 0.674 nan 4.340 nan 0.000 0.268 127 L C -0.965 175.837 176.870 -0.113 0.000 1.012 127 L CA -1.534 53.089 54.840 -0.361 0.000 0.816 127 L CB 2.300 44.060 42.059 -0.499 0.000 1.355 127 L HN 0.879 8.575 8.230 -0.715 0.106 0.457 128 G N -4.773 104.072 108.800 0.076 0.000 2.459 128 G HA2 -0.241 nan 3.960 nan 0.000 0.685 128 G HA3 -0.241 nan 3.960 nan 0.000 0.685 128 G C 0.104 175.009 174.900 0.009 0.000 1.303 128 G CA -0.726 44.452 45.100 0.130 0.000 0.907 128 G HN -0.151 8.153 8.290 0.023 0.000 0.632 129 L N -0.618 120.599 121.223 -0.010 0.000 2.083 129 L HA -0.230 nan 4.340 nan 0.000 0.209 129 L C -0.727 176.156 176.870 0.021 0.000 1.083 129 L CA 5.190 60.032 54.840 0.004 0.000 0.752 129 L CB -1.974 40.119 42.059 0.057 0.000 0.899 129 L HN 0.640 8.869 8.230 -0.002 0.000 0.433 130 P HA -0.150 nan 4.420 nan 0.000 0.220 130 P C 0.725 178.026 177.300 0.000 0.000 1.148 130 P CA 2.950 66.105 63.100 0.092 0.000 0.803 130 P CB -0.856 30.924 31.700 0.133 0.000 0.782 131 A N -2.458 120.356 122.820 -0.010 0.000 1.930 131 A HA -0.150 nan 4.320 nan 0.000 0.217 131 A C 2.129 179.679 177.584 -0.056 0.000 1.175 131 A CA 2.819 54.834 52.037 -0.037 0.000 0.627 131 A CB -0.824 18.145 19.000 -0.052 0.000 0.815 131 A HN -0.715 7.329 8.150 0.008 0.111 0.443 132 L N -1.267 119.922 121.223 -0.057 0.000 2.056 132 L HA -0.341 nan 4.340 nan 0.000 0.207 132 L C 1.231 178.024 176.870 -0.129 0.000 1.078 132 L CA 2.464 57.270 54.840 -0.058 0.000 0.749 132 L CB -0.405 41.654 42.059 0.001 0.000 0.901 132 L HN -0.414 7.701 8.230 -0.044 0.088 0.433 133 D N -1.017 119.242 120.400 -0.235 0.000 2.106 133 D HA -0.422 nan 4.640 nan 0.000 0.191 133 D C 2.373 178.551 176.300 -0.203 0.000 0.997 133 D CA 3.840 57.614 54.000 -0.377 0.000 0.834 133 D CB -0.102 40.242 40.800 -0.760 0.000 0.956 133 D HN -0.082 8.149 8.370 -0.233 0.000 0.448 134 S N -0.368 115.260 115.700 -0.121 0.000 2.370 134 S HA -0.326 nan 4.470 nan 0.000 0.226 134 S C 2.026 176.595 174.600 -0.051 0.000 1.033 134 S CA 3.277 61.443 58.200 -0.057 0.000 1.011 134 S CB -0.230 62.951 63.200 -0.031 0.000 0.852 134 S HN -0.466 7.773 8.310 -0.118 0.000 0.457 135 A N 1.758 124.538 122.820 -0.066 0.000 1.877 135 A HA -0.276 nan 4.320 nan 0.000 0.216 135 A C 2.104 179.634 177.584 -0.091 0.000 1.186 135 A CA 3.107 55.103 52.037 -0.068 0.000 0.620 135 A CB -0.800 18.162 19.000 -0.064 0.000 0.822 135 A HN -0.205 7.901 8.150 -0.072 0.000 0.443 136 I N -2.749 117.757 120.570 -0.106 0.000 2.226 136 I HA -0.633 nan 4.170 nan 0.000 0.245 136 I C 1.898 177.977 176.117 -0.062 0.000 1.100 136 I CA 4.541 65.773 61.300 -0.114 0.000 1.374 136 I CB -0.309 37.608 38.000 -0.139 0.000 1.057 136 I HN 0.237 8.381 8.210 -0.112 0.000 0.413 137 T N 2.641 117.170 114.554 -0.041 0.000 2.746 137 T HA -0.317 nan 4.350 nan 0.000 0.267 137 T C 2.101 176.896 174.700 0.159 0.000 1.039 137 T CA 5.461 67.601 62.100 0.065 0.000 1.142 137 T CB -0.638 68.280 68.868 0.082 0.000 0.866 137 T HN -0.034 8.164 8.240 -0.072 0.000 0.444 138 T N 5.010 119.609 114.554 0.074 0.000 2.746 138 T HA -0.205 nan 4.350 nan 0.000 0.267 138 T C 1.713 176.443 174.700 0.049 0.000 1.039 138 T CA 5.200 67.339 62.100 0.065 0.000 1.142 138 T CB -0.599 68.273 68.868 0.007 0.000 0.866 138 T HN -0.215 8.039 8.240 0.023 0.000 0.444 139 L N -0.028 121.177 121.223 -0.030 0.000 2.109 139 L HA -0.286 nan 4.340 nan 0.000 0.207 139 L C 1.934 178.817 176.870 0.022 0.000 1.086 139 L CA 2.457 57.235 54.840 -0.103 0.000 0.760 139 L CB -0.165 41.564 42.059 -0.549 0.000 0.910 139 L HN -0.163 8.028 8.230 -0.065 0.000 0.437 140 F N 1.215 121.073 119.950 -0.152 0.000 2.069 140 F HA -0.388 nan 4.527 nan 0.000 0.298 140 F C 1.366 176.995 175.800 -0.286 0.000 1.113 140 F CA 3.819 61.672 58.000 -0.245 0.000 1.214 140 F CB 0.738 39.468 39.000 -0.449 0.000 0.978 140 F HN -0.198 8.159 8.300 0.095 0.000 0.474 141 Y N -3.033 117.407 120.300 0.232 0.000 2.812 141 Y HA -0.044 nan 4.550 nan 0.000 0.354 141 Y C -1.353 174.610 175.900 0.104 0.000 1.276 141 Y CA -1.877 56.305 58.100 0.136 0.000 1.639 141 Y CB -2.365 36.187 38.460 0.153 0.000 1.741 141 Y HN -0.439 7.929 8.280 0.147 0.000 0.479 142 Y N 3.787 124.111 120.300 0.041 0.000 2.863 142 Y HA -0.380 nan 4.550 nan 0.000 0.359 142 Y C -1.136 174.795 175.900 0.051 0.000 1.312 142 Y CA 1.425 59.516 58.100 -0.016 0.000 1.650 142 Y CB 0.033 38.415 38.460 -0.129 0.000 1.201 142 Y HN -0.715 7.638 8.280 0.205 0.050 0.531 143 N N 7.159 125.598 118.700 -0.435 0.000 2.443 143 N HA 0.128 nan 4.740 nan 0.000 0.269 143 N C -0.169 174.928 175.510 -0.689 0.000 0.985 143 N CA -1.800 50.990 53.050 -0.433 0.000 0.921 143 N CB 1.998 40.387 38.487 -0.164 0.000 1.195 143 N HN -0.369 7.813 8.380 -0.329 0.000 0.492 144 A N 6.878 129.266 122.820 -0.720 0.000 1.927 144 A HA -0.356 nan 4.320 nan 0.000 0.220 144 A C 0.902 178.398 177.584 -0.147 0.000 1.185 144 A CA 3.032 54.803 52.037 -0.442 0.000 0.639 144 A CB -0.146 18.786 19.000 -0.113 0.000 0.820 144 A HN 0.685 8.516 8.150 -0.532 0.000 0.451 145 N N -3.599 115.033 118.700 -0.113 0.000 2.467 145 N HA -0.108 nan 4.740 nan 0.000 0.184 145 N C 1.071 176.565 175.510 -0.027 0.000 1.106 145 N CA 1.866 54.898 53.050 -0.031 0.000 0.892 145 N CB 0.513 38.986 38.487 -0.024 0.000 0.969 145 N HN -0.516 7.966 8.380 -0.156 -0.196 0.454 146 S N -2.089 113.574 115.700 -0.062 0.000 2.526 146 S HA 0.252 nan 4.470 nan 0.000 0.220 146 S C 0.807 175.399 174.600 -0.014 0.000 1.017 146 S CA 0.354 58.532 58.200 -0.036 0.000 0.930 146 S CB 1.174 64.348 63.200 -0.043 0.000 0.856 146 S HN -0.187 7.895 8.310 -0.124 0.154 0.497 147 A N 2.236 125.052 122.820 -0.007 0.000 1.908 147 A HA -0.296 nan 4.320 nan 0.000 0.218 147 A C 1.219 178.886 177.584 0.138 0.000 1.181 147 A CA 3.221 55.314 52.037 0.094 0.000 0.627 147 A CB -0.915 18.222 19.000 0.228 0.000 0.818 147 A HN -0.274 7.837 8.150 -0.066 0.000 0.445 148 A N -2.724 120.165 122.820 0.114 0.000 1.877 148 A HA -0.316 nan 4.320 nan 0.000 0.216 148 A C 2.105 179.689 177.584 0.001 0.000 1.186 148 A CA 3.238 55.270 52.037 -0.007 0.000 0.620 148 A CB -1.086 17.814 19.000 -0.167 0.000 0.822 148 A HN 0.405 8.631 8.150 0.127 0.000 0.443 149 S N -0.218 115.480 115.700 -0.003 0.000 2.368 149 S HA -0.360 nan 4.470 nan 0.000 0.225 149 S C 2.093 176.691 174.600 -0.003 0.000 1.030 149 S CA 3.670 61.863 58.200 -0.011 0.000 0.999 149 S CB -0.345 62.842 63.200 -0.021 0.000 0.844 149 S HN -0.492 7.817 8.310 -0.000 0.000 0.459 150 A N 1.847 124.667 122.820 -0.000 0.000 1.933 150 A HA -0.219 nan 4.320 nan 0.000 0.218 150 A C 2.109 179.693 177.584 -0.001 0.000 1.175 150 A CA 2.969 54.997 52.037 -0.015 0.000 0.628 150 A CB -0.803 18.177 19.000 -0.034 0.000 0.814 150 A HN -0.441 7.710 8.150 0.002 0.000 0.444 151 L N -1.989 119.262 121.223 0.047 0.000 2.131 151 L HA -0.448 nan 4.340 nan 0.000 0.210 151 L C 2.268 179.211 176.870 0.122 0.000 1.092 151 L CA 3.152 58.057 54.840 0.109 0.000 0.759 151 L CB -0.258 41.956 42.059 0.259 0.000 0.903 151 L HN 0.512 8.673 8.230 0.064 0.107 0.435 152 M N -0.928 118.731 119.600 0.099 0.000 2.229 152 M HA -0.382 nan 4.480 nan 0.000 0.264 152 M C 2.244 178.584 176.300 0.067 0.000 1.063 152 M CA 4.215 59.586 55.300 0.118 0.000 1.114 152 M CB -0.203 32.444 32.600 0.079 0.000 1.387 152 M HN -0.376 7.879 8.290 0.073 0.079 0.420 153 V N 0.441 120.367 119.914 0.020 0.000 2.307 153 V HA -0.375 nan 4.120 nan 0.000 0.245 153 V C 1.897 178.007 176.094 0.026 0.000 1.045 153 V CA 4.447 66.745 62.300 -0.004 0.000 1.024 153 V CB -1.090 30.715 31.823 -0.031 0.000 0.651 153 V HN -0.273 7.924 8.190 0.011 0.000 0.449 154 L N -0.181 121.060 121.223 0.029 0.000 1.989 154 L HA -0.354 nan 4.340 nan 0.000 0.211 154 L C 1.841 178.755 176.870 0.073 0.000 1.071 154 L CA 3.483 58.349 54.840 0.042 0.000 0.749 154 L CB -0.239 41.824 42.059 0.007 0.000 0.890 154 L HN -0.256 7.985 8.230 0.018 0.000 0.431 155 I N -1.702 118.918 120.570 0.084 0.000 2.208 155 I HA -0.673 nan 4.170 nan 0.000 0.245 155 I C 2.029 178.183 176.117 0.061 0.000 1.097 155 I CA 4.300 65.639 61.300 0.064 0.000 1.363 155 I CB -0.343 37.691 38.000 0.057 0.000 1.051 155 I HN 0.327 8.487 8.210 0.095 0.107 0.413 156 Q N -1.293 118.560 119.800 0.088 0.000 2.172 156 Q HA -0.283 nan 4.340 nan 0.000 0.200 156 Q C 2.857 178.907 176.000 0.082 0.000 0.964 156 Q CA 3.165 59.014 55.803 0.076 0.000 0.855 156 Q CB 0.019 28.781 28.738 0.040 0.000 0.918 156 Q HN -0.304 8.021 8.270 0.092 0.000 0.444 157 S N -2.067 113.693 115.700 0.101 0.000 2.522 157 S HA -0.069 nan 4.470 nan 0.000 0.227 157 S C 0.840 175.576 174.600 0.228 0.000 0.986 157 S CA 3.304 61.611 58.200 0.179 0.000 0.929 157 S CB 0.092 63.389 63.200 0.161 0.000 0.769 157 S HN 0.231 8.590 8.310 0.082 0.000 0.529 158 T N -0.694 113.933 114.554 0.121 0.000 3.393 158 T HA 0.340 nan 4.350 nan 0.000 0.231 158 T C 1.660 176.324 174.700 -0.061 0.000 0.983 158 T CA 1.840 63.974 62.100 0.057 0.000 1.272 158 T CB 0.215 69.157 68.868 0.123 0.000 1.214 158 T HN -0.427 7.700 8.240 0.089 0.166 0.368 159 S N 3.502 119.161 115.700 -0.068 0.000 2.353 159 S HA -0.308 nan 4.470 nan 0.000 0.222 159 S C 2.024 176.503 174.600 -0.202 0.000 1.035 159 S CA 4.308 62.408 58.200 -0.165 0.000 1.025 159 S CB -0.523 62.549 63.200 -0.213 0.000 0.902 159 S HN -0.243 8.051 8.310 -0.026 0.000 0.440 160 E N 0.145 120.280 120.200 -0.108 0.000 2.150 160 E HA -0.243 nan 4.350 nan 0.000 0.193 160 E C 2.155 178.766 176.600 0.017 0.000 0.985 160 E CA 2.418 58.791 56.400 -0.045 0.000 0.814 160 E CB -0.405 29.324 29.700 0.047 0.000 0.752 160 E HN -0.507 7.819 8.360 -0.056 0.000 0.466 161 A N -0.819 122.008 122.820 0.012 0.000 1.933 161 A HA -0.220 nan 4.320 nan 0.000 0.218 161 A C 2.026 179.558 177.584 -0.086 0.000 1.175 161 A CA 2.831 54.879 52.037 0.018 0.000 0.628 161 A CB -0.961 18.079 19.000 0.067 0.000 0.814 161 A HN -0.552 7.609 8.150 0.020 0.000 0.444 162 A N -1.791 120.927 122.820 -0.171 0.000 1.902 162 A HA -0.317 nan 4.320 nan 0.000 0.217 162 A C 2.407 179.862 177.584 -0.215 0.000 1.181 162 A CA 3.021 54.928 52.037 -0.217 0.000 0.623 162 A CB -0.788 18.070 19.000 -0.237 0.000 0.818 162 A HN 0.341 8.313 8.150 -0.166 0.079 0.443 163 R N -3.539 116.781 120.500 -0.301 0.000 2.115 163 R HA -0.169 nan 4.340 nan 0.000 0.226 163 R C 0.183 176.171 176.300 -0.520 0.000 1.100 163 R CA 3.027 58.812 56.100 -0.524 0.000 0.980 163 R CB 0.841 30.553 30.300 -0.979 0.000 0.875 163 R HN -0.519 7.495 8.270 -0.275 0.091 0.445 164 Y N -4.321 115.952 120.300 -0.046 0.000 2.386 164 Y HA 0.229 nan 4.550 nan 0.000 0.334 164 Y C -0.692 175.244 175.900 0.060 0.000 1.002 164 Y CA -1.372 56.758 58.100 0.050 0.000 1.068 164 Y CB 2.087 40.605 38.460 0.097 0.000 1.203 164 Y HN -0.584 7.723 8.280 0.044 0.000 0.443 165 K N 4.449 124.978 120.400 0.214 0.000 2.103 165 K HA -0.417 nan 4.320 nan 0.000 0.207 165 K C 1.842 178.562 176.600 0.200 0.000 1.048 165 K CA 3.874 60.253 56.287 0.155 0.000 0.930 165 K CB 0.164 32.740 32.500 0.127 0.000 0.716 165 K HN 0.535 8.846 8.250 0.213 0.066 0.444 166 F N 0.036 120.057 119.950 0.117 0.000 2.171 166 F HA -0.303 nan 4.527 nan 0.000 0.300 166 F C 1.206 177.051 175.800 0.074 0.000 1.090 166 F CA 3.567 61.611 58.000 0.074 0.000 1.293 166 F CB 0.239 39.271 39.000 0.053 0.000 1.013 166 F HN -0.250 8.613 8.300 0.438 -0.301 0.486 167 I N -1.461 119.187 120.570 0.131 0.000 2.286 167 I HA -0.586 nan 4.170 nan 0.000 0.245 167 I C 1.316 177.457 176.117 0.040 0.000 1.104 167 I CA 3.535 64.855 61.300 0.034 0.000 1.397 167 I CB -0.344 37.742 38.000 0.144 0.000 1.072 167 I HN -0.750 7.645 8.210 0.309 0.000 0.417 168 E N 0.631 120.885 120.200 0.090 0.000 2.065 168 E HA -0.556 nan 4.350 nan 0.000 0.201 168 E C 2.275 178.952 176.600 0.129 0.000 1.016 168 E CA 4.116 60.599 56.400 0.140 0.000 0.818 168 E CB -0.325 29.394 29.700 0.032 0.000 0.749 168 E HN -0.419 8.006 8.360 0.108 0.000 0.453 169 Q N -1.473 118.328 119.800 0.001 0.000 2.084 169 Q HA -0.343 nan 4.340 nan 0.000 0.202 169 Q C 3.059 178.951 176.000 -0.180 0.000 0.978 169 Q CA 2.992 58.760 55.803 -0.060 0.000 0.844 169 Q CB -0.033 28.661 28.738 -0.073 0.000 0.898 169 Q HN -0.030 8.240 8.270 -0.000 0.000 0.426 170 Q N -0.940 118.660 119.800 -0.333 0.000 2.084 170 Q HA -0.240 nan 4.340 nan 0.000 0.202 170 Q C 2.864 178.645 176.000 -0.366 0.000 0.978 170 Q CA 2.605 58.128 55.803 -0.467 0.000 0.844 170 Q CB -0.255 28.139 28.738 -0.573 0.000 0.898 170 Q HN -0.150 7.898 8.270 -0.371 0.000 0.426 171 I N -0.438 120.082 120.570 -0.084 0.000 2.286 171 I HA -0.342 nan 4.170 nan 0.000 0.245 171 I C 2.397 178.379 176.117 -0.226 0.000 1.104 171 I CA 3.321 64.610 61.300 -0.017 0.000 1.397 171 I CB -0.207 37.791 38.000 -0.004 0.000 1.072 171 I HN 0.243 8.437 8.210 -0.026 0.000 0.417 172 G N -0.421 108.275 108.800 -0.173 0.000 2.448 172 G HA2 -0.331 nan 3.960 nan 0.000 0.219 172 G HA3 -0.331 nan 3.960 nan 0.000 0.219 172 G C 0.984 175.837 174.900 -0.079 0.000 1.127 172 G CA 1.810 46.837 45.100 -0.122 0.000 0.766 172 G HN 0.413 8.702 8.290 -0.001 0.000 0.552 173 K N 1.305 121.633 120.400 -0.121 0.000 2.147 173 K HA -0.255 nan 4.320 nan 0.000 0.205 173 K C 1.167 177.698 176.600 -0.115 0.000 1.049 173 K CA 2.149 58.361 56.287 -0.125 0.000 0.936 173 K CB 0.377 32.754 32.500 -0.205 0.000 0.722 173 K HN -0.532 7.601 8.250 -0.152 0.025 0.446 174 R N 0.176 120.598 120.500 -0.130 0.000 2.593 174 R HA 0.137 nan 4.340 nan 0.000 0.282 174 R C -0.305 175.991 176.300 -0.007 0.000 1.300 174 R CA -1.005 55.062 56.100 -0.056 0.000 1.221 174 R CB -1.204 29.105 30.300 0.014 0.000 1.157 174 R HN -0.523 7.499 8.270 -0.155 0.155 0.555 175 V N 4.264 124.181 119.914 0.004 0.000 2.500 175 V HA -0.196 nan 4.120 nan 0.000 0.243 175 V C 0.468 176.597 176.094 0.058 0.000 1.039 175 V CA 3.111 65.434 62.300 0.039 0.000 1.053 175 V CB -0.013 31.833 31.823 0.038 0.000 0.695 175 V HN -0.293 7.891 8.190 -0.010 0.000 0.463 176 D N -3.394 117.027 120.400 0.034 0.000 2.469 176 D HA 0.034 nan 4.640 nan 0.000 0.213 176 D C -1.358 174.962 176.300 0.033 0.000 1.135 176 D CA 0.867 54.883 54.000 0.028 0.000 0.834 176 D CB 0.739 41.538 40.800 -0.001 0.000 1.009 176 D HN 0.196 8.577 8.370 0.019 0.000 0.507 177 K N -2.862 117.563 120.400 0.041 0.000 2.409 177 K HA 0.439 nan 4.320 nan 0.000 0.252 177 K C -2.469 174.183 176.600 0.087 0.000 1.036 177 K CA -1.654 54.663 56.287 0.050 0.000 0.871 177 K CB 2.790 35.312 32.500 0.036 0.000 1.374 177 K HN -0.648 7.627 8.250 0.042 0.000 0.459 178 T N -6.084 108.530 114.554 0.100 0.000 2.926 178 T HA 0.728 nan 4.350 nan 0.000 0.289 178 T C -1.116 173.715 174.700 0.219 0.000 1.054 178 T CA -1.534 60.651 62.100 0.142 0.000 1.015 178 T CB 1.953 70.847 68.868 0.042 0.000 1.167 178 T HN -0.271 8.014 8.240 0.076 0.000 0.526 179 F N -3.021 116.908 119.950 -0.036 0.000 2.668 179 F HA 0.457 nan 4.527 nan 0.000 0.309 179 F C -2.550 173.228 175.800 -0.036 0.000 1.117 179 F CA -1.954 56.025 58.000 -0.035 0.000 0.951 179 F CB 1.663 40.638 39.000 -0.043 0.000 1.323 179 F HN 0.490 8.810 8.300 0.032 0.000 0.451 180 L N 1.841 122.980 121.223 -0.140 0.000 2.292 180 L HA 0.342 nan 4.340 nan 0.000 0.284 180 L C -1.707 175.048 176.870 -0.192 0.000 1.065 180 L CA -2.767 51.934 54.840 -0.233 0.000 0.806 180 L CB 0.060 42.071 42.059 -0.080 0.000 1.175 180 L HN 0.156 8.439 8.230 0.088 0.000 0.431 181 P HA 0.060 nan 4.420 nan 0.000 0.271 181 P C -1.450 175.865 177.300 0.025 0.000 1.216 181 P CA -0.221 62.826 63.100 -0.088 0.000 0.771 181 P CB 0.411 32.015 31.700 -0.161 0.000 0.864 182 S N 2.375 118.149 115.700 0.122 0.000 2.617 182 S HA 0.005 nan 4.470 nan 0.000 0.259 182 S C 0.922 175.552 174.600 0.051 0.000 1.301 182 S CA -0.479 57.775 58.200 0.091 0.000 0.984 182 S CB 1.528 64.808 63.200 0.133 0.000 0.954 182 S HN -0.112 8.327 8.310 0.216 0.000 0.572 183 L N 1.007 122.247 121.223 0.028 0.000 2.291 183 L HA -0.183 nan 4.340 nan 0.000 0.214 183 L C 1.474 178.344 176.870 -0.000 0.000 1.120 183 L CA 2.961 57.803 54.840 0.002 0.000 0.799 183 L CB -0.630 41.425 42.059 -0.005 0.000 0.925 183 L HN 0.718 8.965 8.230 0.028 0.000 0.446 184 A N 0.497 123.329 122.820 0.020 0.000 1.877 184 A HA -0.354 nan 4.320 nan 0.000 0.216 184 A C 2.126 179.714 177.584 0.005 0.000 1.186 184 A CA 3.112 55.135 52.037 -0.023 0.000 0.620 184 A CB -1.298 17.669 19.000 -0.056 0.000 0.822 184 A HN 0.077 8.245 8.150 0.037 0.004 0.443 185 I N -1.366 119.280 120.570 0.128 0.000 2.179 185 I HA -0.544 nan 4.170 nan 0.000 0.242 185 I C 1.836 177.942 176.117 -0.018 0.000 1.088 185 I CA 4.002 65.367 61.300 0.108 0.000 1.357 185 I CB -0.106 37.982 38.000 0.147 0.000 1.051 185 I HN -0.931 7.381 8.210 0.169 0.000 0.409 186 I N -0.342 120.209 120.570 -0.033 0.000 2.208 186 I HA -0.532 nan 4.170 nan 0.000 0.245 186 I C 1.911 177.998 176.117 -0.051 0.000 1.097 186 I CA 3.443 64.701 61.300 -0.071 0.000 1.363 186 I CB -0.565 37.389 38.000 -0.077 0.000 1.051 186 I HN -0.385 7.819 8.210 -0.010 0.000 0.413 187 S N 0.678 116.351 115.700 -0.045 0.000 2.406 187 S HA -0.243 nan 4.470 nan 0.000 0.228 187 S C 2.203 176.772 174.600 -0.052 0.000 1.020 187 S CA 3.559 61.739 58.200 -0.032 0.000 0.965 187 S CB -0.443 62.739 63.200 -0.030 0.000 0.798 187 S HN 0.246 8.425 8.310 -0.042 0.105 0.488 188 L N 1.894 123.022 121.223 -0.159 0.000 2.017 188 L HA -0.465 nan 4.340 nan 0.000 0.208 188 L C 1.998 178.749 176.870 -0.198 0.000 1.073 188 L CA 3.229 57.838 54.840 -0.385 0.000 0.745 188 L CB -0.390 41.171 42.059 -0.830 0.000 0.894 188 L HN -0.268 7.870 8.230 -0.152 0.000 0.432 189 E N -1.911 118.241 120.200 -0.079 0.000 2.085 189 E HA -0.409 nan 4.350 nan 0.000 0.194 189 E C 3.195 179.923 176.600 0.214 0.000 0.994 189 E CA 2.979 59.448 56.400 0.115 0.000 0.801 189 E CB -0.321 29.422 29.700 0.072 0.000 0.743 189 E HN -0.117 8.171 8.360 -0.120 0.000 0.453 190 N N -1.441 117.341 118.700 0.138 0.000 2.244 190 N HA -0.152 nan 4.740 nan 0.000 0.183 190 N C 1.580 177.204 175.510 0.190 0.000 1.016 190 N CA 2.318 55.463 53.050 0.158 0.000 0.866 190 N CB -0.101 38.440 38.487 0.089 0.000 0.980 190 N HN 0.174 8.525 8.380 0.063 0.067 0.430 191 S N -1.487 114.335 115.700 0.203 0.000 2.557 191 S HA 0.223 nan 4.470 nan 0.000 0.223 191 S C -0.056 174.733 174.600 0.316 0.000 0.969 191 S CA 0.483 58.806 58.200 0.205 0.000 0.927 191 S CB 0.418 63.706 63.200 0.148 0.000 0.806 191 S HN -0.202 8.077 8.310 0.167 0.131 0.489 192 W N 3.538 124.975 121.300 0.228 0.000 2.338 192 W HA -0.338 nan 4.660 nan 0.000 0.304 192 W C 0.728 177.311 176.519 0.107 0.000 1.212 192 W CA 5.045 62.533 57.345 0.238 0.000 1.264 192 W CB -0.266 29.342 29.460 0.246 0.000 1.142 192 W HN -0.683 7.770 8.180 0.546 0.055 0.512 193 S N -1.680 114.062 115.700 0.070 0.000 2.355 193 S HA -0.413 nan 4.470 nan 0.000 0.222 193 S C 1.630 176.129 174.600 -0.167 0.000 1.031 193 S CA 3.641 61.740 58.200 -0.167 0.000 0.993 193 S CB -0.983 62.213 63.200 -0.007 0.000 0.859 193 S HN 0.160 8.637 8.310 0.277 0.000 0.453 194 A N 1.968 124.753 122.820 -0.058 0.000 1.877 194 A HA -0.215 nan 4.320 nan 0.000 0.216 194 A C 2.108 179.596 177.584 -0.159 0.000 1.186 194 A CA 2.818 54.805 52.037 -0.084 0.000 0.620 194 A CB -0.836 18.154 19.000 -0.017 0.000 0.822 194 A HN -0.066 8.099 8.150 0.025 0.000 0.443 195 L N -2.055 119.114 121.223 -0.090 0.000 2.012 195 L HA -0.521 nan 4.340 nan 0.000 0.210 195 L C 2.463 179.194 176.870 -0.231 0.000 1.073 195 L CA 3.175 57.946 54.840 -0.114 0.000 0.748 195 L CB -0.445 41.673 42.059 0.099 0.000 0.891 195 L HN 0.450 8.685 8.230 0.008 0.000 0.431 196 S N -1.147 114.384 115.700 -0.281 0.000 2.359 196 S HA -0.394 nan 4.470 nan 0.000 0.224 196 S C 2.113 176.548 174.600 -0.274 0.000 1.035 196 S CA 3.791 61.789 58.200 -0.336 0.000 1.018 196 S CB -0.617 62.227 63.200 -0.594 0.000 0.876 196 S HN -0.014 8.109 8.310 -0.313 0.000 0.448 197 K N 1.316 121.552 120.400 -0.273 0.000 2.032 197 K HA -0.398 nan 4.320 nan 0.000 0.209 197 K C 2.444 178.890 176.600 -0.257 0.000 1.048 197 K CA 3.302 59.454 56.287 -0.225 0.000 0.927 197 K CB -0.129 32.258 32.500 -0.188 0.000 0.712 197 K HN -0.115 7.966 8.250 -0.282 0.000 0.441 198 Q N -1.802 117.751 119.800 -0.412 0.000 2.167 198 Q HA -0.235 nan 4.340 nan 0.000 0.202 198 Q C 2.891 178.556 176.000 -0.557 0.000 0.970 198 Q CA 2.300 57.709 55.803 -0.656 0.000 0.855 198 Q CB -0.324 27.590 28.738 -1.374 0.000 0.911 198 Q HN -0.289 7.728 8.270 -0.421 0.000 0.438 199 I N 0.694 121.030 120.570 -0.390 0.000 2.353 199 I HA -0.531 nan 4.170 nan 0.000 0.248 199 I C 1.985 178.141 176.117 0.066 0.000 1.119 199 I CA 3.927 65.190 61.300 -0.061 0.000 1.417 199 I CB -0.252 37.752 38.000 0.007 0.000 1.078 199 I HN 0.237 8.196 8.210 -0.418 0.000 0.421 200 Q N -0.548 119.235 119.800 -0.028 0.000 2.079 200 Q HA -0.336 nan 4.340 nan 0.000 0.200 200 Q C 2.779 178.785 176.000 0.010 0.000 0.974 200 Q CA 3.243 59.043 55.803 -0.005 0.000 0.840 200 Q CB 0.060 28.762 28.738 -0.061 0.000 0.898 200 Q HN -0.603 7.604 8.270 -0.106 0.000 0.430 201 I N -0.490 120.062 120.570 -0.029 0.000 2.226 201 I HA -0.496 nan 4.170 nan 0.000 0.245 201 I C 2.061 178.218 176.117 0.067 0.000 1.100 201 I CA 3.321 64.620 61.300 -0.002 0.000 1.374 201 I CB -0.102 37.875 38.000 -0.038 0.000 1.057 201 I HN -0.217 7.942 8.210 -0.085 0.000 0.413 202 A N -0.820 122.071 122.820 0.118 0.000 1.978 202 A HA -0.362 nan 4.320 nan 0.000 0.220 202 A C 1.699 179.426 177.584 0.238 0.000 1.170 202 A CA 3.347 55.508 52.037 0.206 0.000 0.636 202 A CB -1.097 18.071 19.000 0.279 0.000 0.810 202 A HN 0.528 8.603 8.150 0.066 0.114 0.448 203 S N -4.715 111.145 115.700 0.267 0.000 2.474 203 S HA -0.206 nan 4.470 nan 0.000 0.235 203 S C 1.474 176.129 174.600 0.091 0.000 0.997 203 S CA 2.353 60.678 58.200 0.207 0.000 0.949 203 S CB 0.136 63.372 63.200 0.060 0.000 0.766 203 S HN -0.384 7.936 8.310 0.230 0.127 0.517 204 T N -3.929 110.671 114.554 0.076 0.000 3.069 204 T HA 0.183 nan 4.350 nan 0.000 0.252 204 T C 0.164 174.895 174.700 0.051 0.000 1.053 204 T CA 0.090 62.216 62.100 0.044 0.000 0.964 204 T CB 0.263 69.145 68.868 0.023 0.000 1.005 204 T HN -0.073 8.051 8.240 0.087 0.168 0.532 205 N N 1.969 120.715 118.700 0.077 0.000 2.536 205 N HA 0.224 nan 4.740 nan 0.000 0.286 205 N C -1.057 174.498 175.510 0.075 0.000 1.577 205 N CA -0.178 52.913 53.050 0.068 0.000 0.883 205 N CB 0.721 39.252 38.487 0.073 0.000 1.390 205 N HN -0.200 8.036 8.380 0.107 0.208 0.491 206 N N -1.092 117.656 118.700 0.079 0.000 2.727 206 N HA -0.361 nan 4.740 nan 0.000 0.249 206 N C 0.208 175.765 175.510 0.079 0.000 1.048 206 N CA 0.986 54.081 53.050 0.075 0.000 0.714 206 N CB -1.584 36.930 38.487 0.045 0.000 0.959 206 N HN 0.431 8.857 8.380 0.078 0.000 0.544 207 G N -5.305 103.569 108.800 0.124 0.000 2.162 207 G HA2 -0.615 nan 3.960 nan 0.000 0.260 207 G HA3 -0.615 nan 3.960 nan 0.000 0.260 207 G C -1.567 173.346 174.900 0.020 0.000 0.976 207 G CA 0.368 45.508 45.100 0.068 0.000 0.655 207 G HN 0.464 8.738 8.290 0.164 0.115 0.533 208 Q N -0.263 119.579 119.800 0.070 0.000 2.293 208 Q HA 0.443 nan 4.340 nan 0.000 0.261 208 Q C -0.644 175.493 176.000 0.229 0.000 0.960 208 Q CA -1.604 54.237 55.803 0.063 0.000 0.882 208 Q CB 1.845 30.603 28.738 0.033 0.000 1.275 208 Q HN -0.586 7.566 8.270 0.087 0.170 0.445 209 F N 2.449 122.385 119.950 -0.023 0.000 2.496 209 F HA -0.074 nan 4.527 nan 0.000 0.344 209 F C 0.021 175.815 175.800 -0.010 0.000 1.155 209 F CA -0.868 57.122 58.000 -0.017 0.000 1.302 209 F CB 0.546 39.534 39.000 -0.020 0.000 1.159 209 F HN 0.385 8.635 8.300 0.090 0.105 0.595 210 E N 2.259 122.553 120.200 0.157 0.000 2.122 210 E HA -0.112 nan 4.350 nan 0.000 0.190 210 E C -0.289 176.361 176.600 0.083 0.000 0.977 210 E CA 1.472 57.922 56.400 0.083 0.000 0.820 210 E CB 0.961 30.680 29.700 0.032 0.000 0.770 210 E HN 0.268 8.942 8.360 0.096 -0.257 0.462 211 S N -0.126 115.629 115.700 0.091 0.000 2.594 211 S HA 0.322 nan 4.470 nan 0.000 0.296 211 S C -2.572 172.122 174.600 0.157 0.000 1.124 211 S CA -1.599 56.651 58.200 0.083 0.000 1.011 211 S CB 1.706 64.923 63.200 0.029 0.000 1.016 211 S HN -0.582 8.090 8.310 0.080 -0.314 0.485 212 P HA 0.139 nan 4.420 nan 0.000 0.270 212 P C -1.532 175.874 177.300 0.177 0.000 1.223 212 P CA -0.335 62.885 63.100 0.201 0.000 0.785 212 P CB 0.518 32.275 31.700 0.096 0.000 0.923 213 V N 2.243 122.289 119.914 0.220 0.000 2.448 213 V HA 0.226 nan 4.120 nan 0.000 0.295 213 V C -0.935 175.221 176.094 0.103 0.000 1.025 213 V CA -0.705 61.684 62.300 0.149 0.000 0.859 213 V CB 2.494 34.428 31.823 0.186 0.000 0.988 213 V HN 0.590 8.951 8.190 0.285 0.000 0.431 214 V N 8.240 128.193 119.914 0.065 0.000 2.406 214 V HA 0.558 nan 4.120 nan 0.000 0.272 214 V C -0.599 175.514 176.094 0.032 0.000 1.043 214 V CA -0.083 62.240 62.300 0.039 0.000 0.915 214 V CB -0.610 31.230 31.823 0.027 0.000 0.988 214 V HN 0.407 8.633 8.190 0.061 0.000 0.466 215 L N 6.180 127.413 121.223 0.017 0.000 2.286 215 L HA 0.698 nan 4.340 nan 0.000 0.265 215 L C -1.322 175.536 176.870 -0.021 0.000 1.012 215 L CA -1.987 52.852 54.840 -0.003 0.000 0.818 215 L CB 4.070 46.123 42.059 -0.012 0.000 1.337 215 L HN 0.847 9.085 8.230 0.012 0.000 0.438 216 I N 0.081 120.629 120.570 -0.037 0.000 2.378 216 I HA 0.206 nan 4.170 nan 0.000 0.291 216 I C -1.533 174.542 176.117 -0.070 0.000 0.992 216 I CA -0.543 60.733 61.300 -0.041 0.000 1.154 216 I CB 1.259 39.242 38.000 -0.029 0.000 1.315 216 I HN -0.096 8.087 8.210 -0.044 0.000 0.448 217 N N 6.331 124.989 118.700 -0.069 0.000 2.405 217 N HA 0.081 nan 4.740 nan 0.000 0.269 217 N C 0.827 176.286 175.510 -0.085 0.000 1.249 217 N CA -1.538 51.451 53.050 -0.102 0.000 0.974 217 N CB 0.969 39.405 38.487 -0.085 0.000 1.204 217 N HN 0.314 8.664 8.380 -0.050 0.000 0.565 218 A N -2.580 120.179 122.820 -0.102 0.000 2.216 218 A HA -0.050 nan 4.320 nan 0.000 0.214 218 A C 0.239 177.821 177.584 -0.004 0.000 1.160 218 A CA 2.232 54.247 52.037 -0.037 0.000 0.725 218 A CB -0.711 18.275 19.000 -0.023 0.000 0.784 218 A HN 0.454 8.516 8.150 -0.148 0.000 0.472 219 Q N -3.510 116.279 119.800 -0.018 0.000 2.220 219 Q HA 0.108 nan 4.340 nan 0.000 0.205 219 Q C -0.007 175.989 176.000 -0.007 0.000 0.865 219 Q CA -1.140 54.658 55.803 -0.008 0.000 0.960 219 Q CB 0.095 28.826 28.738 -0.011 0.000 1.097 219 Q HN -0.669 7.725 8.270 -0.035 -0.145 0.493 220 N N -2.271 116.423 118.700 -0.011 0.000 2.878 220 N HA -0.352 nan 4.740 nan 0.000 0.247 220 N C -1.126 174.376 175.510 -0.013 0.000 1.021 220 N CA 1.625 54.670 53.050 -0.008 0.000 0.873 220 N CB -0.171 38.316 38.487 -0.000 0.000 1.128 220 N HN 0.257 8.452 8.380 -0.018 0.175 0.571 221 Q N -1.716 118.073 119.800 -0.018 0.000 2.241 221 Q HA 0.234 nan 4.340 nan 0.000 0.254 221 Q C -1.027 174.961 176.000 -0.020 0.000 0.917 221 Q CA -1.458 54.335 55.803 -0.017 0.000 0.919 221 Q CB 1.565 30.293 28.738 -0.017 0.000 1.237 221 Q HN -0.107 8.425 8.270 -0.022 -0.276 0.434 222 R N 3.913 124.405 120.500 -0.014 0.000 2.484 222 R HA 0.079 nan 4.340 nan 0.000 0.293 222 R C -0.245 176.046 176.300 -0.015 0.000 1.023 222 R CA 1.281 57.373 56.100 -0.012 0.000 1.037 222 R CB 0.005 30.302 30.300 -0.006 0.000 0.951 222 R HN 0.381 8.644 8.270 -0.011 0.000 0.418 223 V N 1.615 121.520 119.914 -0.016 0.000 2.680 223 V HA 0.581 nan 4.120 nan 0.000 0.309 223 V C -1.561 174.527 176.094 -0.010 0.000 1.052 223 V CA -2.444 59.844 62.300 -0.019 0.000 0.908 223 V CB 3.808 35.612 31.823 -0.031 0.000 1.001 223 V HN 0.815 8.880 8.190 -0.016 0.115 0.431 224 T N 6.029 120.575 114.554 -0.013 0.000 2.749 224 T HA 0.585 nan 4.350 nan 0.000 0.287 224 T C -0.779 173.906 174.700 -0.024 0.000 0.970 224 T CA -0.379 61.719 62.100 -0.004 0.000 0.980 224 T CB 0.101 68.966 68.868 -0.004 0.000 0.924 224 T HN 0.037 8.265 8.240 -0.021 0.000 0.456 225 I N 8.226 128.796 120.570 -0.001 0.000 2.336 225 I HA 0.262 nan 4.170 nan 0.000 0.292 225 I C 0.303 176.323 176.117 -0.161 0.000 0.991 225 I CA -2.032 59.231 61.300 -0.062 0.000 1.227 225 I CB 0.157 38.189 38.000 0.054 0.000 1.366 225 I HN 1.124 9.241 8.210 0.046 0.121 0.466 226 T N 1.180 115.467 114.554 -0.445 0.000 3.041 226 T HA 0.267 nan 4.350 nan 0.000 0.276 226 T C -1.110 173.019 174.700 -0.952 0.000 0.948 226 T CA -0.201 61.591 62.100 -0.514 0.000 0.885 226 T CB 1.362 70.108 68.868 -0.204 0.000 1.175 226 T HN 0.586 8.592 8.240 -0.390 0.000 0.529 227 N N -1.802 116.199 118.700 -1.165 0.000 3.106 227 N HA 0.292 nan 4.740 nan 0.000 0.253 227 N C 0.332 175.465 175.510 -0.629 0.000 1.506 227 N CA -0.720 51.827 53.050 -0.838 0.000 0.876 227 N CB 1.253 39.518 38.487 -0.370 0.000 1.452 227 N HN -0.768 7.016 8.380 -0.993 0.000 0.542 228 V N -8.636 111.064 119.914 -0.356 0.000 3.573 228 V HA 0.187 nan 4.120 nan 0.000 0.270 228 V C 0.051 176.003 176.094 -0.237 0.000 1.221 228 V CA 1.739 63.849 62.300 -0.317 0.000 1.163 228 V CB -0.988 30.439 31.823 -0.660 0.000 0.847 228 V HN 0.219 8.230 8.190 -0.298 0.000 0.468 229 D N 0.207 120.489 120.400 -0.196 0.000 2.340 229 D HA 0.038 nan 4.640 nan 0.000 0.220 229 D C -0.165 176.071 176.300 -0.108 0.000 1.039 229 D CA 0.428 54.354 54.000 -0.124 0.000 0.866 229 D CB -0.277 40.464 40.800 -0.099 0.000 0.913 229 D HN 0.007 8.456 8.370 -0.223 -0.212 0.523 230 A N -0.872 121.865 122.820 -0.138 0.000 2.386 230 A HA 0.070 nan 4.320 nan 0.000 0.248 230 A C 1.141 178.694 177.584 -0.052 0.000 1.082 230 A CA -0.192 51.783 52.037 -0.103 0.000 0.789 230 A CB 0.897 19.817 19.000 -0.132 0.000 1.025 230 A HN -0.827 7.208 8.150 -0.193 -0.001 0.490 231 G N 0.205 108.983 108.800 -0.037 0.000 2.432 231 G HA2 -0.194 nan 3.960 nan 0.000 0.219 231 G HA3 -0.194 nan 3.960 nan 0.000 0.219 231 G C 1.419 176.327 174.900 0.013 0.000 1.135 231 G CA 1.865 46.957 45.100 -0.014 0.000 0.767 231 G HN 0.247 8.509 8.290 -0.046 0.000 0.550 232 V N 2.317 122.243 119.914 0.020 0.000 2.594 232 V HA -0.187 nan 4.120 nan 0.000 0.253 232 V C 1.276 177.442 176.094 0.120 0.000 1.069 232 V CA 2.897 65.245 62.300 0.079 0.000 1.082 232 V CB -0.237 31.643 31.823 0.095 0.000 0.680 232 V HN 0.037 8.226 8.190 -0.001 0.000 0.469 233 V N -2.147 117.815 119.914 0.079 0.000 2.500 233 V HA -0.147 nan 4.120 nan 0.000 0.243 233 V C 2.054 178.179 176.094 0.053 0.000 1.039 233 V CA 3.439 65.783 62.300 0.074 0.000 1.053 233 V CB -0.455 31.384 31.823 0.027 0.000 0.695 233 V HN -0.270 7.809 8.190 0.040 0.135 0.463 234 T N -3.348 111.222 114.554 0.027 0.000 2.904 234 T HA -0.100 nan 4.350 nan 0.000 0.267 234 T C 1.453 176.183 174.700 0.050 0.000 1.059 234 T CA 2.662 64.780 62.100 0.030 0.000 1.137 234 T CB 0.317 69.190 68.868 0.009 0.000 0.879 234 T HN -0.123 8.123 8.240 0.010 0.000 0.467 235 S N -1.397 114.338 115.700 0.059 0.000 2.893 235 S HA 0.283 nan 4.470 nan 0.000 0.258 235 S C -1.050 173.608 174.600 0.097 0.000 1.034 235 S CA 0.918 59.158 58.200 0.066 0.000 1.167 235 S CB 1.844 65.074 63.200 0.051 0.000 1.137 235 S HN -0.018 8.300 8.310 0.059 0.028 0.650 236 N N 2.072 120.847 118.700 0.124 0.000 3.400 236 N HA 0.105 nan 4.740 nan 0.000 0.246 236 N C -1.033 174.605 175.510 0.214 0.000 1.034 236 N CA 0.712 53.878 53.050 0.194 0.000 1.158 236 N CB 1.779 40.394 38.487 0.213 0.000 1.349 236 N HN -0.791 7.657 8.380 0.114 0.000 0.865 237 I N 1.544 122.242 120.570 0.213 0.000 2.752 237 I HA -0.304 nan 4.170 nan 0.000 0.289 237 I C -0.941 175.179 176.117 0.006 0.000 1.197 237 I CA 1.526 62.847 61.300 0.035 0.000 1.432 237 I CB 0.647 38.693 38.000 0.076 0.000 1.359 237 I HN -0.157 8.191 8.210 0.229 0.000 0.571 238 A N 8.176 130.955 122.820 -0.068 0.000 2.390 238 A HA 0.339 nan 4.320 nan 0.000 0.225 238 A C -1.299 176.285 177.584 0.001 0.000 1.232 238 A CA 0.073 52.097 52.037 -0.022 0.000 0.964 238 A CB 2.147 21.122 19.000 -0.042 0.000 1.064 238 A HN 0.926 8.843 8.150 -0.207 0.109 0.525 239 L N -2.522 118.729 121.223 0.046 0.000 2.445 239 L HA 0.334 nan 4.340 nan 0.000 0.262 239 L C -1.800 175.235 176.870 0.275 0.000 0.974 239 L CA -1.043 53.887 54.840 0.150 0.000 0.822 239 L CB 4.134 46.294 42.059 0.169 0.000 1.339 239 L HN -0.782 7.465 8.230 0.027 0.000 0.409 240 L N 0.883 122.187 121.223 0.135 0.000 2.313 240 L HA 0.504 nan 4.340 nan 0.000 0.283 240 L C -1.524 175.262 176.870 -0.142 0.000 1.013 240 L CA -1.520 53.294 54.840 -0.044 0.000 0.816 240 L CB 2.041 44.066 42.059 -0.056 0.000 1.236 240 L HN 0.816 9.105 8.230 0.098 0.000 0.419 241 L N 4.575 125.457 121.223 -0.569 0.000 2.410 241 L HA -0.137 nan 4.340 nan 0.000 0.273 241 L C -1.411 175.272 176.870 -0.312 0.000 1.144 241 L CA 0.015 54.524 54.840 -0.553 0.000 0.863 241 L CB 0.734 42.148 42.059 -1.076 0.000 1.140 241 L HN -0.266 7.363 8.230 -1.002 0.000 0.463 242 N N 3.737 122.334 118.700 -0.171 0.000 2.454 242 N HA -0.111 nan 4.740 nan 0.000 0.254 242 N C 1.537 176.964 175.510 -0.139 0.000 1.228 242 N CA 0.844 53.819 53.050 -0.126 0.000 0.900 242 N CB 1.142 39.580 38.487 -0.080 0.000 1.089 242 N HN 0.145 8.452 8.380 -0.123 0.000 0.449 243 R N 5.801 126.229 120.500 -0.120 0.000 2.159 243 R HA -0.334 nan 4.340 nan 0.000 0.237 243 R C 0.404 176.650 176.300 -0.090 0.000 1.131 243 R CA 2.788 58.820 56.100 -0.112 0.000 0.982 243 R CB -0.542 29.703 30.300 -0.092 0.000 0.868 243 R HN 0.462 9.011 8.270 -0.110 -0.345 0.453 244 N N -2.408 116.246 118.700 -0.077 0.000 2.512 244 N HA -0.048 nan 4.740 nan 0.000 0.183 244 N C 0.123 175.593 175.510 -0.066 0.000 1.073 244 N CA 1.533 54.545 53.050 -0.063 0.000 0.911 244 N CB -0.301 38.154 38.487 -0.054 0.000 0.964 244 N HN 0.031 8.351 8.380 -0.076 0.014 0.447 245 N N -1.278 117.374 118.700 -0.080 0.000 2.356 245 N HA 0.019 nan 4.740 nan 0.000 0.178 245 N C -0.195 175.265 175.510 -0.084 0.000 1.075 245 N CA 0.666 53.669 53.050 -0.078 0.000 0.889 245 N CB 0.753 39.197 38.487 -0.073 0.000 0.999 245 N HN -0.050 8.108 8.380 -0.093 0.166 0.464 246 M N 0.206 119.746 119.600 -0.100 0.000 2.248 246 M HA -0.082 nan 4.480 nan 0.000 0.337 246 M C -0.656 175.605 176.300 -0.065 0.000 1.121 246 M CA 0.807 56.055 55.300 -0.086 0.000 1.155 246 M CB 0.516 33.054 32.600 -0.103 0.000 1.514 246 M HN -0.882 7.337 8.290 -0.119 0.000 0.452 247 A N 0.000 122.790 122.820 -0.050 0.000 2.254 247 A HA 0.000 nan 4.320 nan 0.000 0.244 247 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 247 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 247 A HN 0.000 8.122 8.150 -0.046 0.000 0.486