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 2pno_1_G DATA FIRST_RESID 2 DATA SEQUENCE KDEVALLAAV TLLGVLLQAY FSLQVISARR AFRVSPPLTT GPPEFERVYR DATA SEQUENCE AQVNCSEYFP LFLATLWVAG IFFHEGAAAL CGLVYLFARL RYFQGYARSA DATA SEQUENCE QLRLAPLYAS ARALWLLVAL AALGLLAHFL PAALRAALLG RLRTLL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.623 176.600 0.038 0.000 0.988 2 K CA 0.000 56.311 56.287 0.040 0.000 0.838 2 K CB 0.000 32.514 32.500 0.024 0.000 1.064 3 D N -0.049 120.367 120.400 0.027 0.000 2.469 3 D HA 0.060 4.700 4.640 -0.000 0.000 0.213 3 D C 0.864 177.173 176.300 0.015 0.000 1.135 3 D CA 0.029 54.040 54.000 0.019 0.000 0.834 3 D CB 0.736 41.543 40.800 0.012 0.000 1.009 3 D HN 0.058 nan 8.370 nan 0.000 0.507 4 E N 0.458 120.671 120.200 0.022 0.000 2.474 4 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 4 E C 0.943 177.559 176.600 0.026 0.000 1.039 4 E CA 0.157 56.566 56.400 0.015 0.000 0.881 4 E CB 0.618 30.324 29.700 0.011 0.000 0.970 4 E HN 0.214 nan 8.360 nan 0.000 0.486 5 V N -4.415 115.533 119.914 0.057 0.000 3.432 5 V HA 0.536 4.656 4.120 -0.000 0.000 0.290 5 V C 1.547 177.689 176.094 0.080 0.000 1.591 5 V CA 0.263 62.630 62.300 0.112 0.000 1.069 5 V CB 0.244 32.272 31.823 0.342 0.000 0.892 5 V HN 0.102 nan 8.190 nan 0.000 0.436 6 A N 1.061 123.906 122.820 0.041 0.000 1.933 6 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 6 A C 1.961 179.538 177.584 -0.013 0.000 1.175 6 A CA 2.222 54.281 52.037 0.036 0.000 0.628 6 A CB -0.393 18.622 19.000 0.024 0.000 0.814 6 A HN 0.482 nan 8.150 nan 0.000 0.444 7 L N -0.899 120.285 121.223 -0.066 0.000 2.056 7 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 7 L C 2.259 179.020 176.870 -0.181 0.000 1.078 7 L CA 1.302 56.080 54.840 -0.102 0.000 0.749 7 L CB -0.664 41.324 42.059 -0.117 0.000 0.901 7 L HN 0.265 nan 8.230 nan 0.000 0.433 8 L N -0.533 120.486 121.223 -0.339 0.000 1.970 8 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 8 L C 2.697 179.284 176.870 -0.471 0.000 1.071 8 L CA 2.147 56.565 54.840 -0.704 0.000 0.751 8 L CB -1.718 39.468 42.059 -1.454 0.000 0.889 8 L HN 0.297 nan 8.230 nan 0.000 0.432 9 A N -0.802 121.950 122.820 -0.114 0.000 1.948 9 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 9 A C 2.478 180.136 177.584 0.123 0.000 1.177 9 A CA 2.248 54.437 52.037 0.253 0.000 0.636 9 A CB -0.976 18.200 19.000 0.294 0.000 0.815 9 A HN 0.453 nan 8.150 nan 0.000 0.449 10 A N -0.752 122.092 122.820 0.039 0.000 1.845 10 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 10 A C 2.245 179.862 177.584 0.054 0.000 1.195 10 A CA 1.846 53.907 52.037 0.039 0.000 0.616 10 A CB -1.155 17.850 19.000 0.008 0.000 0.832 10 A HN 0.456 nan 8.150 nan 0.000 0.443 11 V N -0.010 119.916 119.914 0.020 0.000 2.332 11 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 11 V C 2.781 178.988 176.094 0.187 0.000 1.055 11 V CA 2.571 64.921 62.300 0.083 0.000 1.038 11 V CB -1.220 30.627 31.823 0.041 0.000 0.651 11 V HN 0.665 nan 8.190 nan 0.000 0.450 12 T N 0.271 114.908 114.554 0.139 0.000 2.635 12 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 12 T C 1.865 176.742 174.700 0.295 0.000 1.040 12 T CA 2.121 64.375 62.100 0.257 0.000 1.156 12 T CB -0.418 68.655 68.868 0.342 0.000 0.863 12 T HN 0.320 nan 8.240 nan 0.000 0.430 13 L N 0.732 122.080 121.223 0.208 0.000 2.083 13 L HA 0.023 4.363 4.340 -0.000 0.000 0.209 13 L C 2.182 179.138 176.870 0.143 0.000 1.083 13 L CA 1.379 56.318 54.840 0.165 0.000 0.752 13 L CB -0.778 41.348 42.059 0.112 0.000 0.899 13 L HN 0.174 nan 8.230 nan 0.000 0.433 14 L N -0.271 121.032 121.223 0.133 0.000 2.012 14 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 14 L C 2.374 179.309 176.870 0.108 0.000 1.073 14 L CA 2.152 57.046 54.840 0.091 0.000 0.748 14 L CB -1.440 40.667 42.059 0.081 0.000 0.891 14 L HN 0.320 nan 8.230 nan 0.000 0.431 15 G N -1.088 107.864 108.800 0.253 0.000 2.491 15 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 15 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 15 G C 1.583 176.609 174.900 0.212 0.000 1.180 15 G CA 1.284 46.615 45.100 0.386 0.000 0.774 15 G HN 0.337 nan 8.290 nan 0.000 0.562 16 V N 1.041 121.129 119.914 0.291 0.000 2.282 16 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 16 V C 2.949 178.993 176.094 -0.083 0.000 1.057 16 V CA 1.732 64.073 62.300 0.068 0.000 1.032 16 V CB -0.495 31.423 31.823 0.158 0.000 0.645 16 V HN 0.366 nan 8.190 nan 0.000 0.447 17 L N -1.102 120.095 121.223 -0.042 0.000 2.046 17 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 17 L C 2.464 179.220 176.870 -0.190 0.000 1.077 17 L CA 1.289 56.077 54.840 -0.086 0.000 0.747 17 L CB -0.554 41.471 42.059 -0.056 0.000 0.896 17 L HN 0.347 nan 8.230 nan 0.000 0.432 18 L N -0.492 120.568 121.223 -0.271 0.000 2.046 18 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 18 L C 2.706 179.060 176.870 -0.860 0.000 1.077 18 L CA 1.725 56.240 54.840 -0.541 0.000 0.747 18 L CB -0.602 41.165 42.059 -0.487 0.000 0.896 18 L HN 0.236 nan 8.230 nan 0.000 0.432 19 Q N -0.457 118.959 119.800 -0.639 0.000 2.084 19 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 19 Q C 2.317 178.122 176.000 -0.325 0.000 0.978 19 Q CA 1.636 57.119 55.803 -0.533 0.000 0.844 19 Q CB -0.690 27.673 28.738 -0.624 0.000 0.898 19 Q HN 0.646 nan 8.270 nan 0.000 0.426 20 A N 0.240 122.912 122.820 -0.247 0.000 1.933 20 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 20 A C 2.004 179.521 177.584 -0.112 0.000 1.175 20 A CA 1.478 53.436 52.037 -0.133 0.000 0.628 20 A CB -0.854 18.097 19.000 -0.082 0.000 0.814 20 A HN 0.433 nan 8.150 nan 0.000 0.444 21 Y N -0.274 119.845 120.300 -0.301 0.000 2.114 21 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 21 Y C 2.026 177.794 175.900 -0.219 0.000 1.143 21 Y CA 1.821 59.758 58.100 -0.271 0.000 1.135 21 Y CB -0.662 37.581 38.460 -0.360 0.000 0.980 21 Y HN 0.328 nan 8.280 nan 0.000 0.499 22 F N 0.261 119.931 119.950 -0.467 0.000 2.091 22 F HA -0.327 4.200 4.527 -0.000 0.000 0.299 22 F C 2.726 178.293 175.800 -0.389 0.000 1.103 22 F CA 1.094 58.648 58.000 -0.744 0.000 1.228 22 F CB -0.650 38.011 39.000 -0.565 0.000 0.984 22 F HN 0.216 nan 8.300 nan 0.000 0.477 23 S N 0.542 116.212 115.700 -0.050 0.000 2.402 23 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 23 S C 1.786 176.363 174.600 -0.040 0.000 1.021 23 S CA 0.689 58.874 58.200 -0.025 0.000 0.974 23 S CB -0.880 62.306 63.200 -0.023 0.000 0.800 23 S HN 0.374 nan 8.310 nan 0.000 0.484 24 L N 0.743 121.906 121.223 -0.099 0.000 2.141 24 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 24 L C 3.052 179.868 176.870 -0.091 0.000 1.094 24 L CA 1.005 55.794 54.840 -0.084 0.000 0.763 24 L CB -0.547 41.457 42.059 -0.092 0.000 0.908 24 L HN 0.320 nan 8.230 nan 0.000 0.437 25 Q N -0.347 119.342 119.800 -0.185 0.000 2.084 25 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 25 Q C 2.413 178.454 176.000 0.068 0.000 0.978 25 Q CA 1.279 57.034 55.803 -0.080 0.000 0.844 25 Q CB -0.519 28.184 28.738 -0.059 0.000 0.898 25 Q HN 0.363 nan 8.270 nan 0.000 0.426 26 V N 1.285 121.245 119.914 0.077 0.000 2.307 26 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 26 V C 2.352 178.550 176.094 0.173 0.000 1.045 26 V CA 1.315 63.679 62.300 0.108 0.000 1.024 26 V CB -0.513 31.358 31.823 0.081 0.000 0.651 26 V HN 0.289 nan 8.190 nan 0.000 0.449 27 I N -0.209 120.431 120.570 0.116 0.000 2.264 27 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 27 I C 2.690 178.875 176.117 0.113 0.000 1.111 27 I CA 1.864 63.232 61.300 0.112 0.000 1.382 27 I CB -0.461 37.576 38.000 0.063 0.000 1.060 27 I HN 0.339 nan 8.210 nan 0.000 0.418 28 S N 0.611 116.367 115.700 0.094 0.000 2.345 28 S HA -0.134 4.336 4.470 -0.000 0.000 0.220 28 S C 2.212 176.902 174.600 0.150 0.000 1.031 28 S CA 1.383 59.635 58.200 0.087 0.000 0.996 28 S CB -0.217 63.018 63.200 0.058 0.000 0.882 28 S HN 0.479 nan 8.310 nan 0.000 0.445 29 A N 1.199 124.162 122.820 0.239 0.000 2.131 29 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 29 A C 2.170 180.103 177.584 0.582 0.000 1.158 29 A CA 1.208 53.519 52.037 0.456 0.000 0.665 29 A CB -0.503 18.736 19.000 0.399 0.000 0.795 29 A HN 0.565 nan 8.150 nan 0.000 0.460 30 R N -1.230 119.514 120.500 0.407 0.000 2.073 30 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 30 R C 2.830 179.188 176.300 0.096 0.000 1.120 30 R CA 1.472 57.719 56.100 0.245 0.000 0.967 30 R CB -0.237 30.189 30.300 0.209 0.000 0.862 30 R HN 0.560 nan 8.270 nan 0.000 0.436 31 R N 0.577 121.125 120.500 0.080 0.000 2.066 31 R HA 0.058 4.398 4.340 -0.000 0.000 0.232 31 R C 2.205 178.483 176.300 -0.036 0.000 1.131 31 R CA 1.497 57.604 56.100 0.013 0.000 0.955 31 R CB -1.430 28.874 30.300 0.007 0.000 0.851 31 R HN 0.393 nan 8.270 nan 0.000 0.432 32 A N -0.124 122.659 122.820 -0.063 0.000 1.940 32 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 32 A C 1.687 178.977 177.584 -0.489 0.000 1.176 32 A CA 1.421 53.272 52.037 -0.310 0.000 0.631 32 A CB -0.337 18.404 19.000 -0.432 0.000 0.814 32 A HN 0.590 nan 8.150 nan 0.000 0.446 33 F N -1.444 118.508 119.950 0.003 0.000 2.708 33 F HA 0.415 4.942 4.527 -0.000 0.000 0.300 33 F C 1.404 177.139 175.800 -0.108 0.000 1.118 33 F CA 0.339 58.320 58.000 -0.033 0.000 1.307 33 F CB -0.085 38.923 39.000 0.014 0.000 0.986 33 F HN 0.285 nan 8.300 nan 0.000 0.522 34 R N 0.476 120.976 120.500 0.000 0.000 3.038 34 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 34 R C -0.784 175.445 176.300 -0.120 0.000 0.866 34 R CA 0.930 56.998 56.100 -0.053 0.000 0.601 34 R CB -3.358 26.914 30.300 -0.045 0.000 1.107 34 R HN 0.152 nan 8.270 nan 0.000 0.492 35 V N 2.229 122.012 119.914 -0.219 0.000 2.334 35 V HA 0.434 4.554 4.120 -0.000 0.000 0.281 35 V C 0.722 176.669 176.094 -0.245 0.000 1.016 35 V CA -0.605 61.469 62.300 -0.377 0.000 0.832 35 V CB 1.940 33.185 31.823 -0.964 0.000 0.999 35 V HN 0.733 nan 8.190 nan 0.000 0.439 36 S N 7.596 123.200 115.700 -0.160 0.000 2.564 36 S HA 0.197 4.667 4.470 -0.000 0.000 0.278 36 S C -0.947 173.610 174.600 -0.071 0.000 1.333 36 S CA -0.819 57.327 58.200 -0.090 0.000 1.048 36 S CB 1.251 64.412 63.200 -0.065 0.000 0.900 36 S HN 0.648 nan 8.310 nan 0.000 0.505 37 P HA -0.193 nan 4.420 nan 0.000 0.222 37 P C -1.506 175.801 177.300 0.012 0.000 1.159 37 P CA 1.895 65.002 63.100 0.011 0.000 0.920 37 P CB -1.356 30.354 31.700 0.017 0.000 0.793 38 P HA 0.010 nan 4.420 nan 0.000 0.229 38 P C 0.583 177.873 177.300 -0.017 0.000 1.160 38 P CA 0.565 63.664 63.100 -0.001 0.000 0.777 38 P CB -0.124 31.573 31.700 -0.006 0.000 0.814 39 L N -0.650 120.544 121.223 -0.048 0.000 2.331 39 L HA 0.166 4.506 4.340 -0.000 0.000 0.278 39 L C 1.479 178.289 176.870 -0.101 0.000 1.106 39 L CA 0.193 54.983 54.840 -0.084 0.000 0.824 39 L CB 0.851 42.836 42.059 -0.124 0.000 1.142 39 L HN -0.182 nan 8.230 nan 0.000 0.443 40 T N 0.300 114.779 114.554 -0.125 0.000 3.069 40 T HA 0.043 4.393 4.350 -0.000 0.000 0.252 40 T C 0.331 174.891 174.700 -0.234 0.000 1.053 40 T CA 0.263 62.209 62.100 -0.257 0.000 0.964 40 T CB 0.035 68.741 68.868 -0.270 0.000 1.005 40 T HN 0.627 nan 8.240 nan 0.000 0.532 41 T N -0.517 113.961 114.554 -0.127 0.000 2.906 41 T HA 0.716 5.066 4.350 -0.000 0.000 0.295 41 T C -0.208 174.428 174.700 -0.107 0.000 1.061 41 T CA 0.141 62.198 62.100 -0.071 0.000 1.000 41 T CB 1.598 70.423 68.868 -0.071 0.000 1.103 41 T HN 0.310 nan 8.240 nan 0.000 0.486 42 G N 3.016 111.788 108.800 -0.048 0.000 2.485 42 G HA2 0.494 4.454 3.960 -0.000 0.000 0.182 42 G HA3 0.494 4.454 3.960 -0.000 0.000 0.182 42 G C -3.045 171.832 174.900 -0.040 0.000 1.172 42 G CA -0.653 44.389 45.100 -0.097 0.000 0.996 42 G HN 0.698 nan 8.290 nan 0.000 0.496 43 P HA 0.215 nan 4.420 nan 0.000 0.266 43 P C -1.755 175.476 177.300 -0.114 0.000 1.195 43 P CA -0.896 62.162 63.100 -0.071 0.000 0.768 43 P CB 0.880 32.535 31.700 -0.076 0.000 0.838 44 P HA -0.180 nan 4.420 nan 0.000 0.219 44 P C 0.895 178.042 177.300 -0.255 0.000 1.146 44 P CA 1.487 64.499 63.100 -0.146 0.000 0.808 44 P CB 0.203 31.840 31.700 -0.106 0.000 0.779 45 E N -0.604 119.381 120.200 -0.358 0.000 2.077 45 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 45 E C 1.831 178.008 176.600 -0.705 0.000 0.989 45 E CA 1.036 57.102 56.400 -0.557 0.000 0.800 45 E CB -1.145 28.096 29.700 -0.764 0.000 0.746 45 E HN 0.302 nan 8.360 nan 0.000 0.452 46 F N 1.522 120.937 119.950 -0.891 0.000 2.128 46 F HA -0.070 4.457 4.527 -0.000 0.000 0.295 46 F C 1.933 177.543 175.800 -0.316 0.000 1.100 46 F CA 1.371 59.035 58.000 -0.561 0.000 1.260 46 F CB -0.026 38.754 39.000 -0.366 0.000 1.009 46 F HN -0.080 nan 8.300 nan 0.000 0.476 47 E N 0.147 120.193 120.200 -0.255 0.000 2.085 47 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 47 E C 2.347 178.690 176.600 -0.429 0.000 0.994 47 E CA 1.213 57.440 56.400 -0.289 0.000 0.801 47 E CB -0.169 29.471 29.700 -0.099 0.000 0.743 47 E HN 0.433 nan 8.360 nan 0.000 0.453 48 R N 0.246 120.440 120.500 -0.511 0.000 2.083 48 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 48 R C 2.451 178.162 176.300 -0.981 0.000 1.137 48 R CA 1.298 56.913 56.100 -0.808 0.000 0.951 48 R CB -0.393 29.524 30.300 -0.637 0.000 0.851 48 R HN 0.062 nan 8.270 nan 0.000 0.434 49 V N 0.278 119.735 119.914 -0.761 0.000 2.255 49 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 49 V C 1.972 177.707 176.094 -0.598 0.000 1.051 49 V CA 2.027 63.885 62.300 -0.736 0.000 1.018 49 V CB -0.679 30.851 31.823 -0.488 0.000 0.641 49 V HN 0.354 nan 8.190 nan 0.000 0.445 50 Y N 1.231 121.070 120.300 -0.767 0.000 2.081 50 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 50 Y C 2.758 178.451 175.900 -0.345 0.000 1.163 50 Y CA 1.958 59.708 58.100 -0.585 0.000 1.135 50 Y CB -0.224 37.761 38.460 -0.791 0.000 0.970 50 Y HN 0.017 nan 8.280 nan 0.000 0.498 51 R N 0.681 121.014 120.500 -0.278 0.000 2.120 51 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 51 R C 2.437 178.662 176.300 -0.125 0.000 1.123 51 R CA 1.049 57.041 56.100 -0.179 0.000 0.975 51 R CB -1.416 28.859 30.300 -0.041 0.000 0.866 51 R HN 0.573 nan 8.270 nan 0.000 0.446 52 A N 1.265 123.867 122.820 -0.364 0.000 1.845 52 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 52 A C 2.173 179.784 177.584 0.045 0.000 1.195 52 A CA 1.546 53.533 52.037 -0.084 0.000 0.616 52 A CB -0.597 18.026 19.000 -0.628 0.000 0.832 52 A HN 0.285 nan 8.150 nan 0.000 0.443 53 Q N 0.189 119.981 119.800 -0.014 0.000 2.077 53 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 53 Q C 2.091 178.069 176.000 -0.037 0.000 0.989 53 Q CA 2.506 58.330 55.803 0.035 0.000 0.853 53 Q CB -0.494 28.261 28.738 0.028 0.000 0.907 53 Q HN 0.389 nan 8.270 nan 0.000 0.418 54 V N 2.181 121.974 119.914 -0.200 0.000 2.407 54 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 54 V C 2.469 178.580 176.094 0.029 0.000 1.055 54 V CA 1.916 64.123 62.300 -0.155 0.000 1.049 54 V CB -0.868 30.754 31.823 -0.336 0.000 0.662 54 V HN 0.500 nan 8.190 nan 0.000 0.455 55 N N -0.501 118.251 118.700 0.086 0.000 2.188 55 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 55 N C 1.888 177.470 175.510 0.120 0.000 1.018 55 N CA 1.850 54.981 53.050 0.135 0.000 0.858 55 N CB -0.072 38.504 38.487 0.149 0.000 0.989 55 N HN 0.484 nan 8.380 nan 0.000 0.426 56 C N 0.020 119.391 119.300 0.118 0.000 2.429 56 C HA 0.021 4.481 4.460 -0.000 0.000 0.277 56 C C 3.048 178.201 174.990 0.271 0.000 1.262 56 C CA 0.558 59.677 59.018 0.169 0.000 1.733 56 C CB -1.063 26.809 27.740 0.221 0.000 2.010 56 C HN 0.462 nan 8.230 nan 0.000 0.483 57 S N 0.566 116.387 115.700 0.201 0.000 2.402 57 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 57 S C 1.802 176.547 174.600 0.243 0.000 1.021 57 S CA 1.608 59.918 58.200 0.185 0.000 0.974 57 S CB -0.383 62.869 63.200 0.088 0.000 0.800 57 S HN 0.875 nan 8.310 nan 0.000 0.484 58 E N -0.826 119.516 120.200 0.237 0.000 2.371 58 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 58 E C 1.082 177.793 176.600 0.185 0.000 1.012 58 E CA 0.797 57.312 56.400 0.191 0.000 0.860 58 E CB -0.292 29.499 29.700 0.151 0.000 0.811 58 E HN 0.537 nan 8.360 nan 0.000 0.502 59 Y N -0.701 119.685 120.300 0.144 0.000 2.510 59 Y HA 0.108 4.658 4.550 -0.000 0.000 0.273 59 Y C 1.611 177.651 175.900 0.233 0.000 1.119 59 Y CA -0.095 58.092 58.100 0.144 0.000 1.286 59 Y CB -0.038 38.508 38.460 0.143 0.000 1.061 59 Y HN 0.065 nan 8.280 nan 0.000 0.542 60 F N 2.004 122.128 119.950 0.290 0.000 2.065 60 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 60 F C -0.782 175.160 175.800 0.236 0.000 1.112 60 F CA 1.363 59.543 58.000 0.301 0.000 1.212 60 F CB -1.482 37.667 39.000 0.248 0.000 0.975 60 F HN -0.007 nan 8.300 nan 0.000 0.476 61 P HA -0.185 nan 4.420 nan 0.000 0.216 61 P C 2.202 179.444 177.300 -0.098 0.000 1.150 61 P CA 1.546 64.631 63.100 -0.024 0.000 0.837 61 P CB -0.137 31.579 31.700 0.026 0.000 0.786 62 L N -2.084 119.095 121.223 -0.073 0.000 2.017 62 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 62 L C 2.421 179.192 176.870 -0.165 0.000 1.073 62 L CA 1.796 56.556 54.840 -0.135 0.000 0.745 62 L CB -1.178 40.775 42.059 -0.177 0.000 0.894 62 L HN 0.016 nan 8.230 nan 0.000 0.432 63 F N 0.974 120.735 119.950 -0.314 0.000 2.069 63 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 63 F C 2.330 177.923 175.800 -0.345 0.000 1.113 63 F CA 1.479 59.203 58.000 -0.461 0.000 1.214 63 F CB -0.473 38.180 39.000 -0.579 0.000 0.978 63 F HN -0.135 nan 8.300 nan 0.000 0.474 64 L N 0.423 121.208 121.223 -0.729 0.000 1.956 64 L HA -0.283 4.057 4.340 -0.000 0.000 0.216 64 L C 2.918 179.625 176.870 -0.272 0.000 1.073 64 L CA 1.689 56.157 54.840 -0.620 0.000 0.762 64 L CB -1.541 40.283 42.059 -0.392 0.000 0.889 64 L HN 0.347 nan 8.230 nan 0.000 0.433 65 A N -0.722 121.983 122.820 -0.191 0.000 1.892 65 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 65 A C 2.339 179.869 177.584 -0.090 0.000 1.188 65 A CA 2.748 54.728 52.037 -0.096 0.000 0.631 65 A CB -1.103 17.835 19.000 -0.102 0.000 0.822 65 A HN 0.441 nan 8.150 nan 0.000 0.447 66 T N -0.352 114.097 114.554 -0.175 0.000 2.777 66 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 66 T C 1.847 176.438 174.700 -0.181 0.000 1.040 66 T CA 1.412 63.417 62.100 -0.158 0.000 1.141 66 T CB -0.408 68.352 68.868 -0.180 0.000 0.868 66 T HN 0.366 nan 8.240 nan 0.000 0.444 67 L N -0.261 120.747 121.223 -0.358 0.000 1.997 67 L HA -0.124 4.216 4.340 -0.000 0.000 0.216 67 L C 2.001 178.662 176.870 -0.349 0.000 1.074 67 L CA 1.915 56.481 54.840 -0.456 0.000 0.763 67 L CB -0.632 40.910 42.059 -0.860 0.000 0.890 67 L HN 0.408 nan 8.230 nan 0.000 0.434 68 W N -1.309 119.866 121.300 -0.209 0.000 2.407 68 W HA -0.075 4.585 4.660 -0.000 0.000 0.305 68 W C 2.525 179.041 176.519 -0.004 0.000 1.196 68 W CA 1.450 58.732 57.345 -0.105 0.000 1.311 68 W CB -0.869 28.524 29.460 -0.111 0.000 1.135 68 W HN -0.107 nan 8.180 nan 0.000 0.514 69 V N 0.913 120.962 119.914 0.226 0.000 2.282 69 V HA -0.366 3.753 4.120 -0.000 0.000 0.249 69 V C 2.321 178.570 176.094 0.258 0.000 1.057 69 V CA 2.219 64.666 62.300 0.245 0.000 1.032 69 V CB -1.685 30.195 31.823 0.095 0.000 0.645 69 V HN 0.252 nan 8.190 nan 0.000 0.447 70 A N 0.441 123.330 122.820 0.116 0.000 1.877 70 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 70 A C 2.446 180.129 177.584 0.164 0.000 1.186 70 A CA 1.976 54.082 52.037 0.116 0.000 0.620 70 A CB -1.317 17.676 19.000 -0.010 0.000 0.822 70 A HN 0.541 nan 8.150 nan 0.000 0.443 71 G N -0.438 108.387 108.800 0.041 0.000 2.422 71 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 71 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 71 G C 1.511 176.444 174.900 0.054 0.000 1.146 71 G CA 1.158 46.248 45.100 -0.016 0.000 0.769 71 G HN 0.474 nan 8.290 nan 0.000 0.547 72 I N -1.193 119.443 120.570 0.109 0.000 2.585 72 I HA 0.137 4.307 4.170 -0.000 0.000 0.254 72 I C 1.736 177.784 176.117 -0.114 0.000 1.129 72 I CA 0.510 61.811 61.300 0.002 0.000 1.455 72 I CB 0.128 38.126 38.000 -0.003 0.000 1.111 72 I HN 0.096 nan 8.210 nan 0.000 0.433 73 F N -1.449 118.572 119.950 0.119 0.000 2.749 73 F HA 0.080 4.607 4.527 -0.000 0.000 0.300 73 F C 1.579 177.502 175.800 0.205 0.000 1.103 73 F CA 0.339 58.419 58.000 0.133 0.000 1.342 73 F CB 0.249 39.319 39.000 0.117 0.000 1.098 73 F HN -0.046 nan 8.300 nan 0.000 0.586 74 F N -1.328 118.744 119.950 0.204 0.000 2.423 74 F HA 0.322 4.849 4.527 -0.000 0.000 0.269 74 F C -0.357 175.558 175.800 0.192 0.000 0.880 74 F CA 0.183 58.285 58.000 0.170 0.000 1.134 74 F CB 0.678 39.769 39.000 0.151 0.000 1.143 74 F HN -0.160 nan 8.300 nan 0.000 0.802 75 H N 0.266 119.478 119.070 0.238 0.000 3.143 75 H HA 0.172 4.728 4.556 -0.000 0.000 0.303 75 H C 0.287 175.676 175.328 0.102 0.000 1.109 75 H CA -0.625 55.475 56.048 0.085 0.000 1.494 75 H CB 0.413 30.192 29.762 0.027 0.000 2.132 75 H HN 0.291 nan 8.280 nan 0.000 0.433 76 E N 2.829 122.918 120.200 -0.184 0.000 2.058 76 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 76 E C 1.685 178.045 176.600 -0.399 0.000 0.997 76 E CA 1.627 57.877 56.400 -0.250 0.000 0.801 76 E CB -0.132 29.469 29.700 -0.165 0.000 0.746 76 E HN 0.843 nan 8.360 nan 0.000 0.450 77 G N 0.573 108.920 108.800 -0.756 0.000 2.402 77 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 77 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 77 G C 1.636 176.360 174.900 -0.293 0.000 1.162 77 G CA 1.017 45.819 45.100 -0.497 0.000 0.777 77 G HN 0.411 nan 8.290 nan 0.000 0.539 78 A N 1.279 123.930 122.820 -0.281 0.000 1.877 78 A HA 0.276 4.596 4.320 -0.000 0.000 0.216 78 A C 2.849 180.442 177.584 0.014 0.000 1.186 78 A CA 2.300 54.378 52.037 0.069 0.000 0.620 78 A CB -0.952 18.279 19.000 0.385 0.000 0.822 78 A HN 0.798 nan 8.150 nan 0.000 0.443 79 A N 0.061 122.870 122.820 -0.019 0.000 1.859 79 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 79 A C 2.559 180.090 177.584 -0.088 0.000 1.198 79 A CA 2.687 54.687 52.037 -0.063 0.000 0.629 79 A CB -1.275 17.663 19.000 -0.102 0.000 0.830 79 A HN 1.210 nan 8.150 nan 0.000 0.446 80 A N -0.688 122.053 122.820 -0.133 0.000 1.940 80 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 80 A C 2.196 179.764 177.584 -0.026 0.000 1.176 80 A CA 1.622 53.592 52.037 -0.110 0.000 0.631 80 A CB -0.593 18.322 19.000 -0.142 0.000 0.814 80 A HN 0.498 nan 8.150 nan 0.000 0.446 81 L N -1.264 119.947 121.223 -0.019 0.000 2.109 81 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 81 L C 2.715 179.618 176.870 0.056 0.000 1.086 81 L CA 1.006 55.856 54.840 0.017 0.000 0.760 81 L CB -0.600 41.470 42.059 0.017 0.000 0.910 81 L HN 0.486 nan 8.230 nan 0.000 0.437 82 C N 0.042 119.377 119.300 0.059 0.000 2.432 82 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 82 C C 2.939 178.031 174.990 0.169 0.000 1.249 82 C CA 0.993 60.070 59.018 0.098 0.000 1.725 82 C CB -1.474 26.305 27.740 0.065 0.000 2.028 82 C HN 0.714 nan 8.230 nan 0.000 0.477 83 G N 0.286 109.197 108.800 0.185 0.000 2.476 83 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 83 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 83 G C 1.560 176.634 174.900 0.290 0.000 1.164 83 G CA 0.957 46.294 45.100 0.396 0.000 0.768 83 G HN 0.538 nan 8.290 nan 0.000 0.560 84 L N -0.022 121.304 121.223 0.172 0.000 2.012 84 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 84 L C 3.085 180.042 176.870 0.145 0.000 1.073 84 L CA 0.870 55.784 54.840 0.123 0.000 0.748 84 L CB -0.544 41.551 42.059 0.060 0.000 0.891 84 L HN 0.131 nan 8.230 nan 0.000 0.431 85 V N -0.936 119.068 119.914 0.149 0.000 2.255 85 V HA -0.375 3.745 4.120 -0.000 0.000 0.247 85 V C 2.174 178.383 176.094 0.191 0.000 1.051 85 V CA 2.230 64.632 62.300 0.170 0.000 1.018 85 V CB -0.744 31.168 31.823 0.149 0.000 0.641 85 V HN 0.435 nan 8.190 nan 0.000 0.445 86 Y N 0.441 120.777 120.300 0.059 0.000 2.070 86 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 86 Y C 2.317 178.176 175.900 -0.068 0.000 1.148 86 Y CA 1.919 60.011 58.100 -0.014 0.000 1.125 86 Y CB -0.362 38.073 38.460 -0.042 0.000 0.975 86 Y HN 0.114 nan 8.280 nan 0.000 0.492 87 L N -1.121 120.112 121.223 0.016 0.000 2.043 87 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 87 L C 2.403 179.267 176.870 -0.010 0.000 1.075 87 L CA 1.808 56.602 54.840 -0.077 0.000 0.752 87 L CB -0.832 41.222 42.059 -0.009 0.000 0.891 87 L HN 0.327 nan 8.230 nan 0.000 0.432 88 F N 0.758 120.667 119.950 -0.069 0.000 2.113 88 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 88 F C 2.474 178.248 175.800 -0.043 0.000 1.103 88 F CA 1.101 59.077 58.000 -0.040 0.000 1.248 88 F CB -0.418 38.572 39.000 -0.016 0.000 0.999 88 F HN -0.011 nan 8.300 nan 0.000 0.475 89 A N 0.680 123.438 122.820 -0.103 0.000 1.908 89 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 89 A C 2.362 179.797 177.584 -0.248 0.000 1.181 89 A CA 1.581 53.495 52.037 -0.205 0.000 0.627 89 A CB -0.652 18.270 19.000 -0.129 0.000 0.818 89 A HN 0.312 nan 8.150 nan 0.000 0.445 90 R N -1.053 119.255 120.500 -0.320 0.000 2.092 90 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 90 R C 2.073 178.432 176.300 0.099 0.000 1.119 90 R CA 1.363 57.336 56.100 -0.212 0.000 0.970 90 R CB -1.091 28.991 30.300 -0.363 0.000 0.864 90 R HN 0.569 nan 8.270 nan 0.000 0.440 91 L N 1.292 122.574 121.223 0.098 0.000 2.046 91 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 91 L C 2.259 179.161 176.870 0.053 0.000 1.077 91 L CA 1.713 56.681 54.840 0.214 0.000 0.747 91 L CB -0.260 41.827 42.059 0.045 0.000 0.896 91 L HN -0.025 nan 8.230 nan 0.000 0.432 92 R N -1.727 118.665 120.500 -0.179 0.000 2.081 92 R HA -0.218 4.122 4.340 -0.000 0.000 0.235 92 R C 2.290 178.549 176.300 -0.069 0.000 1.131 92 R CA 1.822 57.814 56.100 -0.180 0.000 0.960 92 R CB -0.826 29.290 30.300 -0.307 0.000 0.856 92 R HN 0.500 nan 8.270 nan 0.000 0.436 93 Y N 0.745 120.944 120.300 -0.169 0.000 2.128 93 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 93 Y C 2.062 177.887 175.900 -0.126 0.000 1.154 93 Y CA 1.722 59.714 58.100 -0.180 0.000 1.149 93 Y CB -0.551 37.765 38.460 -0.241 0.000 0.976 93 Y HN 0.013 nan 8.280 nan 0.000 0.505 94 F N 1.144 120.943 119.950 -0.251 0.000 2.126 94 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 94 F C 2.249 177.862 175.800 -0.312 0.000 1.096 94 F CA 2.244 59.979 58.000 -0.440 0.000 1.255 94 F CB -0.403 38.134 39.000 -0.773 0.000 0.997 94 F HN 0.182 nan 8.300 nan 0.000 0.479 95 Q N -0.302 119.483 119.800 -0.027 0.000 2.096 95 Q HA -0.024 4.316 4.340 -0.000 0.000 0.197 95 Q C 2.571 178.470 176.000 -0.169 0.000 0.964 95 Q CA 1.135 56.909 55.803 -0.048 0.000 0.838 95 Q CB -0.727 28.055 28.738 0.072 0.000 0.906 95 Q HN 0.565 nan 8.270 nan 0.000 0.444 96 G N 0.349 109.042 108.800 -0.179 0.000 2.433 96 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 96 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 96 G C 1.181 175.959 174.900 -0.204 0.000 1.186 96 G CA 0.719 45.713 45.100 -0.176 0.000 0.779 96 G HN 0.285 nan 8.290 nan 0.000 0.543 97 Y N 2.235 122.215 120.300 -0.533 0.000 2.165 97 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 97 Y C 2.964 178.569 175.900 -0.492 0.000 1.155 97 Y CA 0.798 58.548 58.100 -0.583 0.000 1.164 97 Y CB -0.888 37.036 38.460 -0.894 0.000 0.978 97 Y HN 0.267 nan 8.280 nan 0.000 0.513 98 A N 0.099 122.625 122.820 -0.489 0.000 1.940 98 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 98 A C 2.521 179.931 177.584 -0.290 0.000 1.176 98 A CA 2.666 54.399 52.037 -0.508 0.000 0.631 98 A CB -1.088 17.584 19.000 -0.546 0.000 0.814 98 A HN 0.460 nan 8.150 nan 0.000 0.446 99 R N 0.129 120.511 120.500 -0.198 0.000 2.060 99 R HA 0.212 4.552 4.340 -0.000 0.000 0.225 99 R C 1.480 177.715 176.300 -0.108 0.000 1.155 99 R CA 1.777 57.805 56.100 -0.120 0.000 0.930 99 R CB -1.437 28.813 30.300 -0.084 0.000 0.829 99 R HN 1.224 nan 8.270 nan 0.000 0.433 100 S N -3.388 112.259 115.700 -0.090 0.000 2.546 100 S HA 0.623 5.093 4.470 -0.000 0.000 0.274 100 S C 0.793 175.383 174.600 -0.017 0.000 1.121 100 S CA -0.152 58.014 58.200 -0.058 0.000 0.887 100 S CB 1.995 65.167 63.200 -0.047 0.000 1.094 100 S HN 1.015 nan 8.310 nan 0.000 0.474 101 A N 0.708 123.545 122.820 0.029 0.000 2.272 101 A HA -0.055 4.265 4.320 -0.000 0.000 0.213 101 A C 1.917 179.453 177.584 -0.080 0.000 1.183 101 A CA 1.856 53.931 52.037 0.064 0.000 0.719 101 A CB -0.759 18.295 19.000 0.091 0.000 0.771 101 A HN 0.865 nan 8.150 nan 0.000 0.484 102 Q N -0.281 119.480 119.800 -0.066 0.000 2.226 102 Q HA 0.168 4.508 4.340 -0.000 0.000 0.199 102 Q C 1.476 177.420 176.000 -0.092 0.000 0.945 102 Q CA 0.974 56.734 55.803 -0.071 0.000 0.861 102 Q CB -0.383 28.332 28.738 -0.037 0.000 0.953 102 Q HN 0.552 nan 8.270 nan 0.000 0.490 103 L N 1.605 122.773 121.223 -0.093 0.000 2.622 103 L HA 0.022 4.362 4.340 -0.000 0.000 0.233 103 L C 2.036 178.809 176.870 -0.161 0.000 1.156 103 L CA 0.841 55.622 54.840 -0.099 0.000 0.866 103 L CB -0.396 41.613 42.059 -0.082 0.000 0.980 103 L HN 0.323 nan 8.230 nan 0.000 0.448 104 R N -0.230 120.121 120.500 -0.250 0.000 2.210 104 R HA 0.005 4.345 4.340 -0.000 0.000 0.203 104 R C 1.903 178.048 176.300 -0.258 0.000 1.010 104 R CA 0.340 56.201 56.100 -0.399 0.000 1.008 104 R CB -0.260 29.557 30.300 -0.806 0.000 0.923 104 R HN 0.263 nan 8.270 nan 0.000 0.469 105 L N 1.230 122.302 121.223 -0.251 0.000 1.994 105 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 105 L C 2.866 179.481 176.870 -0.425 0.000 1.071 105 L CA 1.625 56.240 54.840 -0.374 0.000 0.745 105 L CB -0.881 41.081 42.059 -0.162 0.000 0.892 105 L HN 0.377 nan 8.230 nan 0.000 0.431 106 A N 0.887 123.674 122.820 -0.055 0.000 1.849 106 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 106 A C 0.069 177.680 177.584 0.045 0.000 1.202 106 A CA 2.189 54.302 52.037 0.126 0.000 0.629 106 A CB -2.118 16.940 19.000 0.096 0.000 0.834 106 A HN 0.325 nan 8.150 nan 0.000 0.447 107 P HA -0.166 nan 4.420 nan 0.000 0.217 107 P C 1.671 178.927 177.300 -0.074 0.000 1.148 107 P CA 1.253 64.333 63.100 -0.033 0.000 0.828 107 P CB -0.212 31.466 31.700 -0.037 0.000 0.783 108 L N -0.830 120.312 121.223 -0.135 0.000 2.012 108 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 108 L C 2.687 179.416 176.870 -0.235 0.000 1.073 108 L CA 1.822 56.482 54.840 -0.300 0.000 0.748 108 L CB -1.461 40.360 42.059 -0.397 0.000 0.891 108 L HN -0.123 nan 8.230 nan 0.000 0.431 109 Y N -0.626 119.665 120.300 -0.016 0.000 2.181 109 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 109 Y C 2.551 178.474 175.900 0.039 0.000 1.146 109 Y CA 0.908 59.022 58.100 0.024 0.000 1.164 109 Y CB -0.864 37.614 38.460 0.029 0.000 0.982 109 Y HN 0.335 nan 8.280 nan 0.000 0.515 110 A N 0.474 123.391 122.820 0.162 0.000 1.873 110 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 110 A C 2.472 180.107 177.584 0.085 0.000 1.193 110 A CA 2.678 54.781 52.037 0.110 0.000 0.629 110 A CB -1.377 17.663 19.000 0.066 0.000 0.826 110 A HN 0.524 nan 8.150 nan 0.000 0.447 111 S N 0.118 115.808 115.700 -0.016 0.000 2.382 111 S HA 0.000 4.470 4.470 -0.000 0.000 0.228 111 S C 2.100 176.786 174.600 0.144 0.000 1.027 111 S CA 1.584 59.752 58.200 -0.054 0.000 0.991 111 S CB -0.747 62.213 63.200 -0.401 0.000 0.823 111 S HN 1.042 nan 8.310 nan 0.000 0.469 112 A N 2.214 125.095 122.820 0.101 0.000 1.933 112 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 112 A C 2.557 180.317 177.584 0.292 0.000 1.175 112 A CA 2.232 54.372 52.037 0.171 0.000 0.628 112 A CB -1.467 17.671 19.000 0.229 0.000 0.814 112 A HN 0.808 nan 8.150 nan 0.000 0.444 113 R N -0.642 120.031 120.500 0.288 0.000 2.062 113 R HA 0.155 4.495 4.340 -0.000 0.000 0.231 113 R C 2.616 179.066 176.300 0.250 0.000 1.136 113 R CA 2.208 58.482 56.100 0.290 0.000 0.948 113 R CB -1.734 28.687 30.300 0.202 0.000 0.845 113 R HN 0.941 nan 8.270 nan 0.000 0.430 114 A N 0.741 123.691 122.820 0.216 0.000 1.892 114 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 114 A C 2.418 180.111 177.584 0.182 0.000 1.188 114 A CA 1.794 53.955 52.037 0.207 0.000 0.631 114 A CB -0.542 18.611 19.000 0.255 0.000 0.822 114 A HN 0.525 nan 8.150 nan 0.000 0.447 115 L N -1.766 119.565 121.223 0.179 0.000 2.093 115 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 115 L C 2.159 179.002 176.870 -0.045 0.000 1.085 115 L CA 1.653 56.488 54.840 -0.009 0.000 0.755 115 L CB -0.752 41.261 42.059 -0.076 0.000 0.904 115 L HN 0.604 nan 8.230 nan 0.000 0.435 116 W N -1.332 120.008 121.300 0.067 0.000 2.388 116 W HA -0.190 4.470 4.660 -0.000 0.000 0.294 116 W C 2.365 178.885 176.519 0.000 0.000 1.212 116 W CA 0.541 57.905 57.345 0.032 0.000 1.271 116 W CB -0.243 29.242 29.460 0.042 0.000 1.126 116 W HN 0.183 nan 8.180 nan 0.000 0.535 117 L N 0.397 121.761 121.223 0.235 0.000 2.012 117 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 117 L C 2.104 178.986 176.870 0.020 0.000 1.073 117 L CA 1.876 56.778 54.840 0.103 0.000 0.748 117 L CB -1.297 40.809 42.059 0.080 0.000 0.891 117 L HN 0.027 nan 8.230 nan 0.000 0.431 118 L N -1.688 119.543 121.223 0.014 0.000 2.042 118 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 118 L C 2.447 179.288 176.870 -0.049 0.000 1.076 118 L CA 1.323 56.135 54.840 -0.047 0.000 0.749 118 L CB -0.542 41.482 42.059 -0.058 0.000 0.893 118 L HN 0.125 nan 8.230 nan 0.000 0.432 119 V N -0.328 119.586 119.914 -0.000 0.000 2.343 119 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 119 V C 2.677 178.801 176.094 0.050 0.000 1.051 119 V CA 1.804 64.124 62.300 0.034 0.000 1.036 119 V CB -0.892 30.999 31.823 0.113 0.000 0.654 119 V HN 0.522 nan 8.190 nan 0.000 0.451 120 A N -0.213 122.646 122.820 0.066 0.000 1.877 120 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 120 A C 2.209 179.734 177.584 -0.098 0.000 1.186 120 A CA 1.846 53.889 52.037 0.010 0.000 0.620 120 A CB -0.524 18.483 19.000 0.011 0.000 0.822 120 A HN 0.490 nan 8.150 nan 0.000 0.443 121 L N -0.826 120.260 121.223 -0.227 0.000 1.989 121 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 121 L C 3.157 179.910 176.870 -0.196 0.000 1.071 121 L CA 1.338 55.861 54.840 -0.528 0.000 0.749 121 L CB -0.873 40.774 42.059 -0.688 0.000 0.890 121 L HN 0.452 nan 8.230 nan 0.000 0.431 122 A N 0.102 122.881 122.820 -0.069 0.000 1.948 122 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 122 A C 2.512 180.118 177.584 0.036 0.000 1.177 122 A CA 2.081 54.135 52.037 0.029 0.000 0.636 122 A CB -0.700 18.298 19.000 -0.003 0.000 0.815 122 A HN 0.466 nan 8.150 nan 0.000 0.449 123 A N -0.431 122.399 122.820 0.016 0.000 1.873 123 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 123 A C 2.191 179.821 177.584 0.077 0.000 1.186 123 A CA 1.410 53.464 52.037 0.029 0.000 0.616 123 A CB -0.619 18.398 19.000 0.027 0.000 0.823 123 A HN 0.462 nan 8.150 nan 0.000 0.442 124 L N -0.538 120.745 121.223 0.099 0.000 1.989 124 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 124 L C 2.890 179.925 176.870 0.274 0.000 1.071 124 L CA 1.355 56.306 54.840 0.184 0.000 0.749 124 L CB -0.970 41.228 42.059 0.231 0.000 0.890 124 L HN 0.493 nan 8.230 nan 0.000 0.431 125 G N -0.202 108.826 108.800 0.380 0.000 2.469 125 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 125 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 125 G C 1.625 176.731 174.900 0.344 0.000 1.136 125 G CA 0.789 46.144 45.100 0.425 0.000 0.759 125 G HN 0.254 nan 8.290 nan 0.000 0.562 126 L N -0.427 120.914 121.223 0.196 0.000 2.179 126 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 126 L C 2.870 179.934 176.870 0.322 0.000 1.096 126 L CA 0.223 55.151 54.840 0.147 0.000 0.779 126 L CB -0.219 41.810 42.059 -0.050 0.000 0.922 126 L HN 0.206 nan 8.230 nan 0.000 0.443 127 L N -0.446 120.910 121.223 0.222 0.000 2.027 127 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 127 L C 2.819 179.825 176.870 0.228 0.000 1.074 127 L CA 1.184 56.148 54.840 0.207 0.000 0.745 127 L CB -0.591 41.548 42.059 0.133 0.000 0.898 127 L HN 0.226 nan 8.230 nan 0.000 0.433 128 A N -0.918 122.031 122.820 0.216 0.000 2.024 128 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 128 A C 2.024 179.710 177.584 0.170 0.000 1.164 128 A CA 2.009 54.148 52.037 0.171 0.000 0.643 128 A CB -0.803 18.293 19.000 0.160 0.000 0.806 128 A HN 0.575 nan 8.150 nan 0.000 0.451 129 H N -2.427 116.731 119.070 0.146 0.000 2.372 129 H HA 0.057 4.613 4.556 -0.000 0.000 0.301 129 H C 1.466 176.734 175.328 -0.101 0.000 1.065 129 H CA 1.797 57.865 56.048 0.033 0.000 1.364 129 H CB -0.112 29.697 29.762 0.079 0.000 1.406 129 H HN 0.439 nan 8.280 nan 0.000 0.521 130 F N -0.999 119.055 119.950 0.173 0.000 2.473 130 F HA 0.043 4.570 4.527 -0.000 0.000 0.294 130 F C 2.029 177.849 175.800 0.033 0.000 1.103 130 F CA 0.111 58.172 58.000 0.101 0.000 1.442 130 F CB -0.056 39.013 39.000 0.114 0.000 1.097 130 F HN 0.156 nan 8.300 nan 0.000 0.547 131 L N 0.860 122.197 121.223 0.190 0.000 2.017 131 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 131 L C -0.612 176.290 176.870 0.053 0.000 1.073 131 L CA 2.080 56.987 54.840 0.112 0.000 0.745 131 L CB -1.551 40.565 42.059 0.095 0.000 0.894 131 L HN -0.082 nan 8.230 nan 0.000 0.432 132 P HA -0.171 nan 4.420 nan 0.000 0.215 132 P C 1.510 178.798 177.300 -0.019 0.000 1.157 132 P CA 1.942 65.035 63.100 -0.011 0.000 0.868 132 P CB -0.174 31.502 31.700 -0.041 0.000 0.788 133 A N -0.144 122.649 122.820 -0.044 0.000 1.940 133 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 133 A C 2.310 179.902 177.584 0.012 0.000 1.176 133 A CA 2.254 54.269 52.037 -0.036 0.000 0.631 133 A CB -1.586 17.367 19.000 -0.078 0.000 0.814 133 A HN 0.215 nan 8.150 nan 0.000 0.446 134 A N -0.753 122.094 122.820 0.045 0.000 1.873 134 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 134 A C 2.118 179.722 177.584 0.034 0.000 1.186 134 A CA 1.554 53.625 52.037 0.056 0.000 0.616 134 A CB -0.627 18.422 19.000 0.082 0.000 0.823 134 A HN 0.564 nan 8.150 nan 0.000 0.442 135 L N -0.030 121.210 121.223 0.028 0.000 2.131 135 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 135 L C 2.999 179.876 176.870 0.011 0.000 1.092 135 L CA 2.344 57.195 54.840 0.019 0.000 0.759 135 L CB -0.601 41.468 42.059 0.017 0.000 0.903 135 L HN 0.464 nan 8.230 nan 0.000 0.435 136 R N -0.360 120.143 120.500 0.005 0.000 2.081 136 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 136 R C 2.258 178.561 176.300 0.004 0.000 1.131 136 R CA 1.674 57.775 56.100 0.000 0.000 0.960 136 R CB -1.920 28.375 30.300 -0.008 0.000 0.856 136 R HN 0.603 nan 8.270 nan 0.000 0.436 137 A N 0.618 123.444 122.820 0.010 0.000 1.969 137 A HA 0.306 4.626 4.320 -0.000 0.000 0.218 137 A C 2.797 180.388 177.584 0.013 0.000 1.169 137 A CA 1.687 53.731 52.037 0.013 0.000 0.635 137 A CB -0.711 18.301 19.000 0.020 0.000 0.810 137 A HN 0.904 nan 8.150 nan 0.000 0.445 138 A N 0.044 122.872 122.820 0.014 0.000 1.877 138 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 138 A C 2.136 179.725 177.584 0.009 0.000 1.186 138 A CA 1.468 53.513 52.037 0.013 0.000 0.620 138 A CB -0.623 18.386 19.000 0.014 0.000 0.822 138 A HN 0.461 nan 8.150 nan 0.000 0.443 139 L N -0.828 120.400 121.223 0.007 0.000 2.083 139 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 139 L C 2.588 179.460 176.870 0.004 0.000 1.083 139 L CA 0.907 55.749 54.840 0.005 0.000 0.752 139 L CB -0.627 41.434 42.059 0.003 0.000 0.899 139 L HN 0.373 nan 8.230 nan 0.000 0.433 140 L N -0.126 121.099 121.223 0.004 0.000 2.042 140 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 140 L C 2.566 179.439 176.870 0.004 0.000 1.076 140 L CA 1.531 56.373 54.840 0.004 0.000 0.749 140 L CB -0.759 41.303 42.059 0.004 0.000 0.893 140 L HN 0.316 nan 8.230 nan 0.000 0.432 141 G N -0.924 107.879 108.800 0.006 0.000 2.404 141 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.215 141 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.215 141 G C 1.843 176.746 174.900 0.005 0.000 1.174 141 G CA 0.926 46.029 45.100 0.006 0.000 0.780 141 G HN 0.392 nan 8.290 nan 0.000 0.537 142 R N -0.058 120.445 120.500 0.005 0.000 2.189 142 R HA 0.284 4.624 4.340 -0.000 0.000 0.223 142 R C 2.346 178.648 176.300 0.003 0.000 1.092 142 R CA 1.501 57.604 56.100 0.004 0.000 0.989 142 R CB -0.895 29.407 30.300 0.004 0.000 0.876 142 R HN 0.443 nan 8.270 nan 0.000 0.457 143 L N -0.420 120.805 121.223 0.003 0.000 2.209 143 L HA 0.125 4.465 4.340 -0.000 0.000 0.207 143 L C 2.990 179.861 176.870 0.002 0.000 1.094 143 L CA 1.785 56.626 54.840 0.002 0.000 0.790 143 L CB -0.239 41.821 42.059 0.001 0.000 0.932 143 L HN 0.394 nan 8.230 nan 0.000 0.447 144 R N -0.614 119.887 120.500 0.002 0.000 2.120 144 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 144 R C 2.034 178.335 176.300 0.002 0.000 1.123 144 R CA 2.094 58.195 56.100 0.002 0.000 0.975 144 R CB -2.332 27.970 30.300 0.003 0.000 0.866 144 R HN 0.613 nan 8.270 nan 0.000 0.446 145 T N 0.209 114.764 114.554 0.002 0.000 2.770 145 T HA 0.110 4.460 4.350 -0.000 0.000 0.263 145 T C 2.010 176.711 174.700 0.002 0.000 1.039 145 T CA 1.469 63.570 62.100 0.002 0.000 1.142 145 T CB -0.162 68.708 68.868 0.002 0.000 0.868 145 T HN 0.210 nan 8.240 nan 0.000 0.435 146 L N 0.499 121.723 121.223 0.002 0.000 2.201 146 L HA 0.365 4.705 4.340 -0.000 0.000 0.212 146 L C 1.303 178.174 176.870 0.001 0.000 1.105 146 L CA 1.028 55.869 54.840 0.001 0.000 0.775 146 L CB -0.537 41.523 42.059 0.001 0.000 0.913 146 L HN 0.511 nan 8.230 nan 0.000 0.440 147 L N 0.000 121.224 121.223 0.001 0.000 2.949 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 147 L CA 0.000 54.840 54.840 0.001 0.000 0.813 147 L CB 0.000 42.059 42.059 0.001 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502