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 1kk4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 G N 3.426 112.275 108.800 0.081 0.000 2.422 2 G HA2 0.081 4.041 3.960 -0.000 0.000 0.607 2 G HA3 0.081 4.041 3.960 -0.000 0.000 0.607 2 G C -3.255 171.747 174.900 0.170 0.000 1.270 2 G CA -0.510 44.653 45.100 0.105 0.000 0.992 2 G HN 0.651 nan 8.290 nan 0.000 0.499 3 P HA 0.406 nan 4.420 nan 0.000 0.279 3 P C -0.750 176.763 177.300 0.355 0.000 1.282 3 P CA -0.634 62.658 63.100 0.320 0.000 0.788 3 P CB 0.611 32.583 31.700 0.454 0.000 1.139 4 N N 1.055 119.946 118.700 0.318 0.000 2.485 4 N HA 0.139 4.879 4.740 -0.000 0.000 0.243 4 N C -1.732 173.869 175.510 0.151 0.000 0.987 4 N CA -2.378 50.791 53.050 0.198 0.000 0.940 4 N CB 0.650 39.224 38.487 0.145 0.000 1.122 4 N HN 0.119 nan 8.380 nan 0.000 0.509 5 P HA -0.095 nan 4.420 nan 0.000 0.234 5 P C 0.851 177.952 177.300 -0.332 0.000 1.162 5 P CA 0.867 63.541 63.100 -0.711 0.000 0.759 5 P CB 0.304 31.280 31.700 -1.206 0.000 0.813 6 M N -1.448 118.097 119.600 -0.091 0.000 2.382 6 M HA 0.128 4.608 4.480 -0.000 0.000 0.247 6 M C 0.763 177.094 176.300 0.052 0.000 1.104 6 M CA 0.036 55.315 55.300 -0.035 0.000 1.030 6 M CB -0.158 32.423 32.600 -0.031 0.000 1.424 6 M HN -0.093 nan 8.290 nan 0.000 0.486 7 K N 0.555 121.041 120.400 0.144 0.000 2.298 7 K HA 0.208 4.528 4.320 -0.000 0.000 0.280 7 K C 1.124 177.793 176.600 0.115 0.000 1.032 7 K CA -0.168 56.202 56.287 0.138 0.000 0.958 7 K CB 1.610 34.210 32.500 0.168 0.000 0.978 7 K HN 0.102 nan 8.250 nan 0.000 0.472 8 M N 1.612 121.204 119.600 -0.012 0.000 2.099 8 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 8 M C -0.154 175.896 176.300 -0.416 0.000 1.067 8 M CA 1.753 56.912 55.300 -0.236 0.000 1.124 8 M CB 0.195 32.569 32.600 -0.377 0.000 1.353 8 M HN 0.496 nan 8.290 nan 0.000 0.410 9 Y N -0.508 119.795 120.300 0.005 0.000 2.464 9 Y HA 0.242 4.792 4.550 -0.000 0.000 0.326 9 Y C -1.716 174.123 175.900 -0.101 0.000 0.969 9 Y CA -2.142 55.916 58.100 -0.069 0.000 1.270 9 Y CB 0.363 38.801 38.460 -0.036 0.000 1.103 9 Y HN 0.094 nan 8.280 nan 0.000 0.491 10 P HA -0.080 nan 4.420 nan 0.000 0.217 10 P C 0.199 177.469 177.300 -0.049 0.000 1.154 10 P CA 1.029 64.056 63.100 -0.122 0.000 0.841 10 P CB 0.843 32.260 31.700 -0.473 0.000 0.788 11 I N 1.362 121.884 120.570 -0.080 0.000 2.452 11 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 11 I C 1.207 177.317 176.117 -0.012 0.000 1.079 11 I CA -0.163 61.111 61.300 -0.043 0.000 1.387 11 I CB 0.185 38.149 38.000 -0.061 0.000 1.404 11 I HN -0.103 nan 8.210 nan 0.000 0.522 12 E N 4.492 124.689 120.200 -0.005 0.000 2.404 12 E HA 0.082 4.431 4.350 -0.000 0.000 0.261 12 E C 0.993 177.576 176.600 -0.028 0.000 1.074 12 E CA 0.686 57.083 56.400 -0.005 0.000 0.917 12 E CB 0.728 30.430 29.700 0.002 0.000 0.965 12 E HN 0.914 nan 8.360 nan 0.000 0.433 13 G N 2.987 111.762 108.800 -0.042 0.000 2.321 13 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.287 13 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.287 13 G C 0.042 174.898 174.900 -0.074 0.000 1.018 13 G CA 0.760 45.826 45.100 -0.057 0.000 0.855 13 G HN 0.461 nan 8.290 nan 0.000 0.507 14 N N -0.470 118.171 118.700 -0.098 0.000 2.549 14 N HA 0.261 5.001 4.740 -0.000 0.000 0.290 14 N C 0.142 175.536 175.510 -0.194 0.000 1.122 14 N CA -0.661 52.326 53.050 -0.104 0.000 0.885 14 N CB 0.867 39.321 38.487 -0.056 0.000 1.455 14 N HN 0.179 nan 8.380 nan 0.000 0.521 15 K N 1.492 121.729 120.400 -0.271 0.000 2.699 15 K HA 0.137 4.457 4.320 -0.000 0.000 0.210 15 K C 0.611 177.132 176.600 -0.132 0.000 1.076 15 K CA -0.098 55.871 56.287 -0.531 0.000 1.109 15 K CB 0.547 32.678 32.500 -0.616 0.000 0.862 15 K HN 0.418 nan 8.250 nan 0.000 0.470 16 S N -0.403 115.292 115.700 -0.008 0.000 2.641 16 S HA 0.108 4.577 4.470 -0.000 0.000 0.239 16 S C 0.541 175.181 174.600 0.067 0.000 1.081 16 S CA -0.082 58.136 58.200 0.029 0.000 0.904 16 S CB 0.556 63.746 63.200 -0.017 0.000 0.803 16 S HN -0.020 nan 8.310 nan 0.000 0.510 17 V N 4.651 124.616 119.914 0.085 0.000 2.406 17 V HA 0.459 4.579 4.120 -0.000 0.000 0.272 17 V C -0.345 175.812 176.094 0.105 0.000 1.043 17 V CA -0.410 61.943 62.300 0.088 0.000 0.915 17 V CB 0.935 32.770 31.823 0.020 0.000 0.988 17 V HN 0.631 nan 8.190 nan 0.000 0.466 18 Q N 4.578 124.426 119.800 0.080 0.000 2.423 18 Q HA 0.561 4.901 4.340 -0.000 0.000 0.278 18 Q C -1.468 174.552 176.000 0.032 0.000 1.097 18 Q CA -0.809 54.969 55.803 -0.041 0.000 0.809 18 Q CB 2.333 31.020 28.738 -0.085 0.000 1.391 18 Q HN 0.507 nan 8.270 nan 0.000 0.428 19 F N 1.812 121.757 119.950 -0.008 0.000 2.420 19 F HA 0.254 4.781 4.527 -0.000 0.000 0.352 19 F C 1.447 177.217 175.800 -0.050 0.000 1.108 19 F CA -0.791 57.204 58.000 -0.007 0.000 1.162 19 F CB 0.951 39.921 39.000 -0.049 0.000 1.118 19 F HN 0.553 nan 8.300 nan 0.000 0.510 20 I N 2.801 123.470 120.570 0.165 0.000 2.142 20 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 20 I C 2.522 178.651 176.117 0.020 0.000 1.078 20 I CA 1.188 62.517 61.300 0.048 0.000 1.343 20 I CB -0.387 37.578 38.000 -0.059 0.000 1.046 20 I HN 0.642 nan 8.210 nan 0.000 0.405 21 K N 0.952 121.330 120.400 -0.037 0.000 2.052 21 K HA -0.234 4.086 4.320 -0.000 0.000 0.215 21 K C -0.437 176.136 176.600 -0.044 0.000 1.053 21 K CA 2.418 58.660 56.287 -0.074 0.000 0.934 21 K CB -1.048 31.353 32.500 -0.165 0.000 0.717 21 K HN 0.196 nan 8.250 nan 0.000 0.450 22 P HA -0.143 nan 4.420 nan 0.000 0.215 22 P C 1.303 178.595 177.300 -0.013 0.000 1.157 22 P CA 1.343 64.430 63.100 -0.021 0.000 0.868 22 P CB 0.005 31.700 31.700 -0.007 0.000 0.788 23 I N -1.354 119.215 120.570 -0.002 0.000 2.286 23 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 23 I C 1.819 177.945 176.117 0.015 0.000 1.115 23 I CA 1.409 62.714 61.300 0.008 0.000 1.392 23 I CB -0.415 37.606 38.000 0.036 0.000 1.065 23 I HN -0.125 nan 8.210 nan 0.000 0.418 24 L N -0.553 120.683 121.223 0.022 0.000 2.607 24 L HA 0.101 4.441 4.340 -0.000 0.000 0.228 24 L C 1.756 178.627 176.870 0.002 0.000 1.123 24 L CA 0.128 54.979 54.840 0.018 0.000 0.890 24 L CB -0.355 41.728 42.059 0.041 0.000 1.103 24 L HN 0.165 nan 8.230 nan 0.000 0.468 25 E N 1.428 121.623 120.200 -0.008 0.000 2.478 25 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 25 E C 2.061 178.654 176.600 -0.012 0.000 1.046 25 E CA 0.898 57.289 56.400 -0.015 0.000 0.870 25 E CB 0.233 29.919 29.700 -0.024 0.000 0.818 25 E HN 0.554 nan 8.360 nan 0.000 0.527 26 K N 0.413 120.808 120.400 -0.009 0.000 2.379 26 K HA 0.148 4.468 4.320 -0.000 0.000 0.194 26 K C 0.903 177.496 176.600 -0.012 0.000 1.031 26 K CA 0.196 56.477 56.287 -0.010 0.000 1.037 26 K CB -0.067 32.428 32.500 -0.008 0.000 0.824 26 K HN -0.004 nan 8.250 nan 0.000 0.516 27 L N 1.180 122.397 121.223 -0.010 0.000 2.418 27 L HA 0.299 4.639 4.340 -0.000 0.000 0.265 27 L C 0.331 177.191 176.870 -0.017 0.000 1.143 27 L CA -0.513 54.319 54.840 -0.013 0.000 0.809 27 L CB 1.577 43.636 42.059 0.000 0.000 1.124 27 L HN 0.418 nan 8.230 nan 0.000 0.456 28 E N 2.315 122.491 120.200 -0.040 0.000 2.175 28 E HA 0.134 4.484 4.350 -0.000 0.000 0.278 28 E C -0.478 176.082 176.600 -0.067 0.000 0.969 28 E CA -0.431 55.938 56.400 -0.051 0.000 0.796 28 E CB 0.655 30.314 29.700 -0.068 0.000 1.104 28 E HN 0.555 nan 8.360 nan 0.000 0.395 29 N N 1.604 120.290 118.700 -0.023 0.000 2.815 29 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 29 N C -1.692 173.888 175.510 0.117 0.000 1.114 29 N CA 0.727 53.789 53.050 0.020 0.000 0.717 29 N CB -1.000 37.459 38.487 -0.046 0.000 1.074 29 N HN 0.183 nan 8.380 nan 0.000 0.555 30 V N 0.305 120.261 119.914 0.070 0.000 2.569 30 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 30 V C -0.109 175.998 176.094 0.021 0.000 1.044 30 V CA -0.676 61.664 62.300 0.066 0.000 0.874 30 V CB 2.360 34.228 31.823 0.075 0.000 1.002 30 V HN 0.066 nan 8.190 nan 0.000 0.424 31 E N 3.102 123.306 120.200 0.006 0.000 2.187 31 E HA 0.763 5.112 4.350 -0.000 0.000 0.268 31 E C -1.324 175.258 176.600 -0.030 0.000 0.896 31 E CA -0.591 55.800 56.400 -0.015 0.000 0.766 31 E CB 2.792 32.481 29.700 -0.018 0.000 1.142 31 E HN 0.449 nan 8.360 nan 0.000 0.408 32 V N 1.550 121.436 119.914 -0.046 0.000 2.823 32 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 32 V C 0.466 176.495 176.094 -0.108 0.000 1.072 32 V CA -0.996 61.262 62.300 -0.070 0.000 0.937 32 V CB 2.099 33.887 31.823 -0.059 0.000 1.013 32 V HN 0.793 nan 8.190 nan 0.000 0.430 33 G N 1.177 109.894 108.800 -0.138 0.000 2.467 33 G HA2 0.386 4.346 3.960 -0.000 0.000 0.257 33 G HA3 0.386 4.346 3.960 -0.000 0.000 0.257 33 G C 0.624 175.361 174.900 -0.271 0.000 1.227 33 G CA -0.178 44.812 45.100 -0.183 0.000 0.835 33 G HN 0.724 nan 8.290 nan 0.000 0.556 34 E N 1.179 121.182 120.200 -0.327 0.000 2.037 34 E HA -0.219 4.131 4.350 -0.000 0.000 0.214 34 E C 1.091 177.192 176.600 -0.832 0.000 1.041 34 E CA 1.737 57.811 56.400 -0.544 0.000 0.872 34 E CB -0.454 28.950 29.700 -0.492 0.000 0.785 34 E HN 0.679 nan 8.360 nan 0.000 0.476 35 Y N 0.926 120.781 120.300 -0.743 0.000 2.718 35 Y HA 0.206 4.756 4.550 -0.000 0.000 0.322 35 Y C 0.166 175.895 175.900 -0.284 0.000 1.122 35 Y CA -0.227 57.445 58.100 -0.715 0.000 1.348 35 Y CB 0.237 38.244 38.460 -0.754 0.000 1.174 35 Y HN -0.216 nan 8.280 nan 0.000 0.523 36 S N 1.231 116.863 115.700 -0.113 0.000 2.489 36 S HA 0.325 4.795 4.470 -0.000 0.000 0.277 36 S C -0.587 174.165 174.600 0.252 0.000 1.230 36 S CA -0.647 57.597 58.200 0.073 0.000 1.053 36 S CB -0.087 63.067 63.200 -0.076 0.000 0.955 36 S HN 0.466 nan 8.310 nan 0.000 0.488 37 Y N 1.136 121.527 120.300 0.151 0.000 2.598 37 Y HA 0.784 5.334 4.550 -0.000 0.000 0.340 37 Y C -1.211 174.726 175.900 0.062 0.000 1.038 37 Y CA -1.693 56.504 58.100 0.161 0.000 1.100 37 Y CB 0.940 39.510 38.460 0.183 0.000 1.281 37 Y HN 0.536 nan 8.280 nan 0.000 0.488 38 Y N 1.948 122.056 120.300 -0.320 0.000 2.361 38 Y HA 0.368 4.918 4.550 -0.000 0.000 0.337 38 Y C -1.485 174.349 175.900 -0.110 0.000 0.965 38 Y CA -1.947 55.914 58.100 -0.398 0.000 1.091 38 Y CB 1.659 39.887 38.460 -0.385 0.000 1.182 38 Y HN 0.829 nan 8.280 nan 0.000 0.450 39 D N 4.188 124.270 120.400 -0.530 0.000 2.468 39 D HA 0.153 4.793 4.640 -0.000 0.000 0.218 39 D C -0.249 175.628 176.300 -0.705 0.000 1.155 39 D CA 0.329 54.112 54.000 -0.362 0.000 0.924 39 D CB 0.612 41.360 40.800 -0.088 0.000 1.029 39 D HN 0.510 nan 8.370 nan 0.000 0.515 40 S N 3.027 118.339 115.700 -0.646 0.000 2.571 40 S HA -0.125 4.345 4.470 -0.000 0.000 0.298 40 S C 1.295 175.758 174.600 -0.227 0.000 1.280 40 S CA 0.184 58.108 58.200 -0.460 0.000 1.052 40 S CB 0.640 63.784 63.200 -0.094 0.000 0.799 40 S HN 0.584 nan 8.310 nan 0.000 0.501 41 K N 3.079 123.417 120.400 -0.102 0.000 2.078 41 K HA 0.180 4.500 4.320 -0.000 0.000 0.203 41 K C 0.584 177.188 176.600 0.007 0.000 1.043 41 K CA 0.992 57.270 56.287 -0.014 0.000 0.960 41 K CB 0.087 32.621 32.500 0.057 0.000 0.761 41 K HN 0.564 nan 8.250 nan 0.000 0.448 42 N N -1.027 117.692 118.700 0.031 0.000 2.299 42 N HA 0.194 4.934 4.740 -0.000 0.000 0.246 42 N C -0.508 175.023 175.510 0.036 0.000 1.254 42 N CA 0.634 53.701 53.050 0.029 0.000 0.879 42 N CB 1.630 40.137 38.487 0.033 0.000 1.214 42 N HN 0.402 nan 8.380 nan 0.000 0.510 43 G N 1.100 109.925 108.800 0.042 0.000 2.141 43 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 43 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 43 G C -0.093 174.873 174.900 0.110 0.000 0.982 43 G CA 0.128 45.265 45.100 0.061 0.000 0.662 43 G HN 0.425 nan 8.290 nan 0.000 0.527 44 E N 1.617 121.895 120.200 0.131 0.000 2.331 44 E HA 0.471 4.821 4.350 -0.000 0.000 0.272 44 E C 0.508 177.263 176.600 0.257 0.000 1.036 44 E CA 0.256 56.753 56.400 0.162 0.000 0.864 44 E CB 0.678 30.463 29.700 0.142 0.000 1.035 44 E HN 0.596 nan 8.360 nan 0.000 0.408 45 T N 0.761 115.438 114.554 0.205 0.000 2.913 45 T HA 0.134 4.484 4.350 -0.000 0.000 0.297 45 T C 0.739 175.572 174.700 0.221 0.000 1.029 45 T CA -0.711 61.527 62.100 0.231 0.000 1.104 45 T CB 0.340 69.287 68.868 0.131 0.000 0.964 45 T HN 0.444 nan 8.240 nan 0.000 0.532 46 F N 2.029 122.013 119.950 0.057 0.000 2.307 46 F HA -0.107 4.420 4.527 -0.000 0.000 0.301 46 F C 2.100 177.787 175.800 -0.188 0.000 1.076 46 F CA 1.554 59.408 58.000 -0.242 0.000 1.383 46 F CB -0.403 38.387 39.000 -0.351 0.000 1.055 46 F HN 0.809 nan 8.300 nan 0.000 0.526 47 D N -0.494 119.835 120.400 -0.118 0.000 2.263 47 D HA -0.192 4.448 4.640 -0.000 0.000 0.208 47 D C 1.314 177.460 176.300 -0.257 0.000 0.971 47 D CA 0.796 54.681 54.000 -0.191 0.000 0.867 47 D CB -0.461 40.296 40.800 -0.071 0.000 0.929 47 D HN 0.306 nan 8.370 nan 0.000 0.492 48 K N 0.066 120.341 120.400 -0.208 0.000 2.525 48 K HA 0.023 4.343 4.320 -0.000 0.000 0.192 48 K C 1.436 177.874 176.600 -0.270 0.000 1.029 48 K CA 0.272 56.448 56.287 -0.184 0.000 1.029 48 K CB 0.262 32.713 32.500 -0.082 0.000 0.814 48 K HN 0.235 nan 8.250 nan 0.000 0.503 49 Q N 0.178 119.692 119.800 -0.476 0.000 2.319 49 Q HA 0.224 4.564 4.340 -0.000 0.000 0.202 49 Q C 0.289 175.946 176.000 -0.572 0.000 0.896 49 Q CA 0.142 55.616 55.803 -0.549 0.000 0.942 49 Q CB 0.459 28.702 28.738 -0.825 0.000 1.083 49 Q HN 0.278 nan 8.270 nan 0.000 0.510 50 I N 2.096 122.353 120.570 -0.521 0.000 2.337 50 I HA 0.210 4.380 4.170 -0.000 0.000 0.285 50 I C -0.413 175.517 176.117 -0.311 0.000 1.041 50 I CA -0.312 60.743 61.300 -0.408 0.000 1.199 50 I CB 0.706 38.479 38.000 -0.379 0.000 1.370 50 I HN -0.162 nan 8.210 nan 0.000 0.470 51 L N 6.257 127.316 121.223 -0.273 0.000 2.343 51 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 51 L C -0.438 176.298 176.870 -0.223 0.000 1.056 51 L CA -1.000 53.626 54.840 -0.357 0.000 0.804 51 L CB 0.251 42.084 42.059 -0.376 0.000 1.203 51 L HN 0.507 nan 8.230 nan 0.000 0.440 52 Y N 0.491 120.635 120.300 -0.260 0.000 3.001 52 Y HA -0.279 4.271 4.550 -0.000 0.000 0.199 52 Y C 0.230 175.762 175.900 -0.614 0.000 1.320 52 Y CA 0.394 58.212 58.100 -0.470 0.000 0.974 52 Y CB -2.229 36.120 38.460 -0.185 0.000 1.291 52 Y HN 0.569 nan 8.280 nan 0.000 0.465 53 H N 0.981 119.639 119.070 -0.686 0.000 2.685 53 H HA 0.448 5.004 4.556 -0.000 0.000 0.307 53 H C -0.896 174.124 175.328 -0.513 0.000 1.017 53 H CA -0.883 54.887 56.048 -0.463 0.000 1.237 53 H CB 0.518 30.128 29.762 -0.253 0.000 1.409 53 H HN 0.320 nan 8.280 nan 0.000 0.488 54 Y N 5.464 125.779 120.300 0.026 0.000 2.341 54 Y HA 0.207 4.757 4.550 -0.000 0.000 0.338 54 Y C -1.731 174.089 175.900 -0.133 0.000 0.965 54 Y CA -2.441 55.625 58.100 -0.057 0.000 1.108 54 Y CB 1.445 39.906 38.460 0.001 0.000 1.180 54 Y HN 0.626 nan 8.280 nan 0.000 0.458 55 P HA -0.230 nan 4.420 nan 0.000 0.216 55 P C 1.766 179.059 177.300 -0.011 0.000 1.150 55 P CA 1.325 64.370 63.100 -0.092 0.000 0.837 55 P CB 0.371 32.025 31.700 -0.077 0.000 0.786 56 I N -0.737 119.853 120.570 0.032 0.000 2.113 56 I HA -0.294 3.875 4.170 -0.000 0.000 0.242 56 I C 1.984 178.124 176.117 0.038 0.000 1.064 56 I CA 1.768 63.084 61.300 0.027 0.000 1.320 56 I CB -0.487 37.525 38.000 0.019 0.000 1.028 56 I HN -0.168 nan 8.210 nan 0.000 0.406 57 L N 0.201 121.471 121.223 0.079 0.000 2.187 57 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 57 L C 1.246 178.150 176.870 0.056 0.000 1.100 57 L CA 1.417 56.306 54.840 0.081 0.000 0.765 57 L CB -0.897 41.244 42.059 0.137 0.000 0.904 57 L HN 0.544 nan 8.230 nan 0.000 0.437 58 N N -0.089 118.633 118.700 0.037 0.000 2.741 58 N HA -0.152 4.588 4.740 -0.000 0.000 0.251 58 N C -0.527 175.016 175.510 0.055 0.000 1.112 58 N CA 0.929 53.993 53.050 0.024 0.000 0.750 58 N CB -0.953 37.544 38.487 0.017 0.000 1.119 58 N HN 0.563 nan 8.380 nan 0.000 0.561 59 D N -0.189 120.273 120.400 0.103 0.000 2.302 59 D HA 0.318 4.958 4.640 -0.000 0.000 0.248 59 D C 0.063 176.491 176.300 0.212 0.000 1.094 59 D CA 0.222 54.295 54.000 0.121 0.000 0.897 59 D CB 0.901 41.766 40.800 0.109 0.000 1.200 59 D HN 0.225 nan 8.370 nan 0.000 0.429 60 K N 0.636 121.109 120.400 0.121 0.000 2.207 60 K HA 0.493 4.813 4.320 -0.000 0.000 0.255 60 K C -0.803 175.822 176.600 0.041 0.000 0.941 60 K CA -1.170 55.189 56.287 0.121 0.000 0.825 60 K CB 2.071 34.607 32.500 0.060 0.000 1.119 60 K HN 0.340 nan 8.250 nan 0.000 0.430 61 L N 2.153 123.390 121.223 0.023 0.000 2.305 61 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 61 L C -1.377 175.478 176.870 -0.025 0.000 1.013 61 L CA -0.105 54.701 54.840 -0.058 0.000 0.819 61 L CB 0.894 42.860 42.059 -0.155 0.000 1.227 61 L HN 0.421 nan 8.230 nan 0.000 0.417 62 K N 6.084 126.461 120.400 -0.037 0.000 2.292 62 K HA 0.687 5.007 4.320 -0.000 0.000 0.257 62 K C -1.287 175.278 176.600 -0.057 0.000 0.940 62 K CA -0.217 56.047 56.287 -0.039 0.000 0.811 62 K CB 1.927 34.404 32.500 -0.037 0.000 1.120 62 K HN 0.588 nan 8.250 nan 0.000 0.428 63 I N 2.320 122.852 120.570 -0.063 0.000 2.447 63 I HA 0.345 4.515 4.170 -0.000 0.000 0.287 63 I C 0.676 176.723 176.117 -0.116 0.000 1.023 63 I CA -0.906 60.341 61.300 -0.089 0.000 1.083 63 I CB 2.012 39.966 38.000 -0.076 0.000 1.245 63 I HN 0.716 nan 8.210 nan 0.000 0.434 64 G N 5.439 114.146 108.800 -0.156 0.000 2.525 64 G HA2 0.312 4.271 3.960 -0.000 0.000 0.276 64 G HA3 0.312 4.271 3.960 -0.000 0.000 0.276 64 G C -0.136 174.643 174.900 -0.201 0.000 1.388 64 G CA -0.518 44.466 45.100 -0.195 0.000 1.050 64 G HN 0.560 nan 8.290 nan 0.000 0.520 65 K N -1.398 118.867 120.400 -0.224 0.000 2.098 65 K HA 0.368 4.688 4.320 -0.000 0.000 0.244 65 K C -0.522 175.989 176.600 -0.147 0.000 1.014 65 K CA -0.531 55.603 56.287 -0.254 0.000 0.917 65 K CB 0.612 32.981 32.500 -0.218 0.000 1.072 65 K HN 0.301 nan 8.250 nan 0.000 0.477 66 F N -0.637 119.359 119.950 0.076 0.000 2.829 66 F HA -0.272 4.254 4.527 -0.000 0.000 0.237 66 F C -0.199 175.654 175.800 0.088 0.000 1.017 66 F CA -0.198 57.891 58.000 0.148 0.000 0.882 66 F CB -1.537 37.585 39.000 0.203 0.000 0.795 66 F HN 0.327 nan 8.300 nan 0.000 0.848 67 C N 0.948 120.334 119.300 0.143 0.000 2.355 67 C HA 0.620 5.080 4.460 -0.000 0.000 0.332 67 C C 0.601 175.672 174.990 0.135 0.000 1.255 67 C CA -0.647 58.421 59.018 0.084 0.000 1.792 67 C CB 1.492 29.204 27.740 -0.048 0.000 2.300 67 C HN 0.489 nan 8.230 nan 0.000 0.515 68 S N 3.471 119.257 115.700 0.144 0.000 2.461 68 S HA 0.512 4.982 4.470 -0.000 0.000 0.322 68 S C -0.460 174.118 174.600 -0.036 0.000 1.063 68 S CA -0.178 58.056 58.200 0.056 0.000 1.120 68 S CB 0.064 63.408 63.200 0.239 0.000 0.968 68 S HN 0.547 nan 8.310 nan 0.000 0.467 69 I N 2.893 123.244 120.570 -0.366 0.000 2.339 69 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 69 I C 1.035 177.126 176.117 -0.044 0.000 0.994 69 I CA -0.476 60.739 61.300 -0.143 0.000 1.191 69 I CB 1.373 39.228 38.000 -0.240 0.000 1.343 69 I HN 0.636 nan 8.210 nan 0.000 0.458 70 G N 7.114 115.966 108.800 0.087 0.000 2.606 70 G HA2 0.377 4.337 3.960 -0.000 0.000 0.252 70 G HA3 0.377 4.337 3.960 -0.000 0.000 0.252 70 G C -2.562 172.432 174.900 0.157 0.000 1.206 70 G CA -0.983 44.177 45.100 0.100 0.000 0.861 70 G HN 0.313 nan 8.290 nan 0.000 0.561 71 P HA 0.134 nan 4.420 nan 0.000 0.270 71 P C 0.960 178.388 177.300 0.214 0.000 1.223 71 P CA 1.152 64.301 63.100 0.081 0.000 0.785 71 P CB 0.897 32.571 31.700 -0.044 0.000 0.923 72 G N 0.076 109.055 108.800 0.300 0.000 2.212 72 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.266 72 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.266 72 G C 0.153 175.145 174.900 0.153 0.000 0.978 72 G CA 0.170 45.382 45.100 0.187 0.000 0.632 72 G HN 0.553 nan 8.290 nan 0.000 0.537 73 V N 1.447 121.493 119.914 0.219 0.000 2.694 73 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 73 V C 0.852 176.977 176.094 0.051 0.000 1.054 73 V CA 1.321 63.700 62.300 0.132 0.000 1.161 73 V CB 1.213 33.144 31.823 0.179 0.000 0.916 73 V HN 0.362 nan 8.190 nan 0.000 0.490 74 T N 6.476 121.027 114.554 -0.004 0.000 2.840 74 T HA 0.572 4.922 4.350 -0.000 0.000 0.287 74 T C -0.324 174.328 174.700 -0.080 0.000 0.991 74 T CA -0.220 61.837 62.100 -0.071 0.000 0.964 74 T CB 0.906 69.746 68.868 -0.047 0.000 0.954 74 T HN 0.390 nan 8.240 nan 0.000 0.438 75 I N 4.344 124.826 120.570 -0.147 0.000 2.307 75 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 75 I C -0.232 175.811 176.117 -0.124 0.000 1.021 75 I CA -0.752 60.470 61.300 -0.130 0.000 1.224 75 I CB 0.920 38.822 38.000 -0.163 0.000 1.376 75 I HN 0.387 nan 8.210 nan 0.000 0.470 76 I N 7.166 127.696 120.570 -0.067 0.000 2.297 76 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 76 I C 0.426 176.516 176.117 -0.045 0.000 1.033 76 I CA -0.269 61.028 61.300 -0.005 0.000 1.253 76 I CB 0.960 38.970 38.000 0.016 0.000 1.396 76 I HN 0.510 nan 8.210 nan 0.000 0.476 77 M N 4.813 124.382 119.600 -0.051 0.000 2.116 77 M HA 0.229 4.708 4.480 -0.000 0.000 0.235 77 M C 1.431 177.718 176.300 -0.021 0.000 1.193 77 M CA -0.151 55.092 55.300 -0.095 0.000 0.959 77 M CB -0.022 32.453 32.600 -0.209 0.000 1.313 77 M HN 0.363 nan 8.290 nan 0.000 0.530 78 N N 0.406 119.110 118.700 0.007 0.000 2.515 78 N HA -0.031 4.709 4.740 -0.000 0.000 0.185 78 N C 1.427 176.983 175.510 0.076 0.000 1.109 78 N CA 0.671 53.738 53.050 0.029 0.000 0.903 78 N CB -0.052 38.463 38.487 0.045 0.000 0.969 78 N HN 0.804 nan 8.380 nan 0.000 0.450 79 G N 1.116 109.992 108.800 0.126 0.000 2.469 79 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 79 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 79 G C 1.334 176.369 174.900 0.225 0.000 1.136 79 G CA 0.973 46.275 45.100 0.337 0.000 0.759 79 G HN 0.381 nan 8.290 nan 0.000 0.562 80 A N -0.002 122.740 122.820 -0.130 0.000 2.278 80 A HA 0.267 4.587 4.320 -0.000 0.000 0.212 80 A C 0.829 178.344 177.584 -0.115 0.000 1.213 80 A CA -0.373 51.462 52.037 -0.337 0.000 0.840 80 A CB -0.118 18.197 19.000 -1.141 0.000 0.866 80 A HN 0.269 nan 8.150 nan 0.000 0.489 81 N N 1.138 119.819 118.700 -0.032 0.000 2.492 81 N HA 0.098 4.837 4.740 -0.000 0.000 0.260 81 N C -0.493 175.101 175.510 0.140 0.000 1.215 81 N CA 0.472 53.533 53.050 0.019 0.000 0.923 81 N CB 0.187 38.680 38.487 0.010 0.000 1.092 81 N HN 0.498 nan 8.380 nan 0.000 0.448 82 H N 0.473 119.504 119.070 -0.065 0.000 2.502 82 H HA 0.201 4.757 4.556 -0.000 0.000 0.338 82 H C 0.297 175.609 175.328 -0.027 0.000 1.155 82 H CA -0.852 55.165 56.048 -0.052 0.000 1.237 82 H CB 1.917 31.644 29.762 -0.058 0.000 1.534 82 H HN 0.366 nan 8.280 nan 0.000 0.523 83 R N 2.743 123.273 120.500 0.050 0.000 2.522 83 R HA 0.003 4.343 4.340 -0.000 0.000 0.284 83 R C 0.471 176.809 176.300 0.064 0.000 1.032 83 R CA 0.242 56.366 56.100 0.039 0.000 1.049 83 R CB 0.360 30.672 30.300 0.020 0.000 0.956 83 R HN 0.694 nan 8.270 nan 0.000 0.422 84 M N 3.084 122.714 119.600 0.049 0.000 2.300 84 M HA 0.093 4.573 4.480 -0.000 0.000 0.313 84 M C 0.345 176.665 176.300 0.034 0.000 0.988 84 M CA -0.211 55.116 55.300 0.046 0.000 1.012 84 M CB 0.571 33.192 32.600 0.034 0.000 1.586 84 M HN 0.615 nan 8.290 nan 0.000 0.562 85 D N 1.420 121.837 120.400 0.029 0.000 2.350 85 D HA 0.007 4.647 4.640 -0.000 0.000 0.216 85 D C 0.945 177.259 176.300 0.023 0.000 0.968 85 D CA 1.205 55.218 54.000 0.021 0.000 0.894 85 D CB 0.279 41.089 40.800 0.017 0.000 0.909 85 D HN 0.432 nan 8.370 nan 0.000 0.520 86 G N 0.373 109.194 108.800 0.035 0.000 3.310 86 G HA2 0.263 4.223 3.960 -0.000 0.000 0.174 86 G HA3 0.263 4.223 3.960 -0.000 0.000 0.174 86 G C -0.975 173.961 174.900 0.060 0.000 1.097 86 G CA -0.095 45.028 45.100 0.039 0.000 0.795 86 G HN 0.198 nan 8.290 nan 0.000 0.670 87 S N -0.056 115.698 115.700 0.091 0.000 2.565 87 S HA 0.364 4.833 4.470 -0.000 0.000 0.276 87 S C 1.436 176.118 174.600 0.136 0.000 1.326 87 S CA 0.697 58.971 58.200 0.123 0.000 1.045 87 S CB 0.923 64.239 63.200 0.194 0.000 0.918 87 S HN 0.989 nan 8.310 nan 0.000 0.505 88 T N 2.479 117.109 114.554 0.127 0.000 3.169 88 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 88 T C 0.225 175.023 174.700 0.164 0.000 1.111 88 T CA -0.142 62.051 62.100 0.154 0.000 1.010 88 T CB -0.561 68.399 68.868 0.153 0.000 0.984 88 T HN 0.631 nan 8.240 nan 0.000 0.537 89 Y N 4.390 124.639 120.300 -0.085 0.000 2.436 89 Y HA 0.338 4.887 4.550 -0.000 0.000 0.336 89 Y C -2.277 173.368 175.900 -0.426 0.000 1.049 89 Y CA -2.858 55.059 58.100 -0.304 0.000 1.294 89 Y CB 1.072 39.152 38.460 -0.633 0.000 1.179 89 Y HN 0.045 nan 8.280 nan 0.000 0.520 90 P HA 0.067 nan 4.420 nan 0.000 0.247 90 P C -0.086 177.016 177.300 -0.331 0.000 1.756 90 P CA 0.247 63.055 63.100 -0.487 0.000 1.117 90 P CB -0.390 30.961 31.700 -0.583 0.000 1.869 91 F N 2.425 122.414 119.950 0.065 0.000 2.102 91 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 91 F C 2.317 178.369 175.800 0.420 0.000 1.105 91 F CA 2.054 60.245 58.000 0.318 0.000 1.239 91 F CB -1.498 37.373 39.000 -0.216 0.000 0.991 91 F HN 0.244 nan 8.300 nan 0.000 0.474 92 N N 0.930 119.874 118.700 0.406 0.000 2.334 92 N HA -0.235 4.505 4.740 -0.000 0.000 0.187 92 N C 1.542 177.132 175.510 0.133 0.000 1.016 92 N CA 1.159 54.377 53.050 0.280 0.000 0.879 92 N CB -0.589 37.984 38.487 0.144 0.000 0.965 92 N HN 0.344 nan 8.380 nan 0.000 0.438 93 L N -0.985 120.202 121.223 -0.059 0.000 2.376 93 L HA 0.178 4.518 4.340 -0.000 0.000 0.219 93 L C 0.505 177.170 176.870 -0.341 0.000 1.133 93 L CA 1.191 55.830 54.840 -0.336 0.000 0.816 93 L CB -0.249 41.398 42.059 -0.687 0.000 0.933 93 L HN 0.185 nan 8.230 nan 0.000 0.449 94 F N -0.300 119.763 119.950 0.188 0.000 2.639 94 F HA 0.487 5.014 4.527 -0.000 0.000 0.300 94 F C 1.784 177.620 175.800 0.059 0.000 1.109 94 F CA 0.036 58.112 58.000 0.128 0.000 1.335 94 F CB -0.752 38.345 39.000 0.162 0.000 1.014 94 F HN 0.156 nan 8.300 nan 0.000 0.537 95 G N 1.360 110.300 108.800 0.234 0.000 2.627 95 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.312 95 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.312 95 G C 0.687 175.613 174.900 0.043 0.000 1.299 95 G CA 0.384 45.565 45.100 0.136 0.000 0.989 95 G HN 0.461 nan 8.290 nan 0.000 0.547 96 N N 0.523 119.211 118.700 -0.020 0.000 2.696 96 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 96 N C 1.517 176.970 175.510 -0.095 0.000 1.090 96 N CA 2.721 55.712 53.050 -0.099 0.000 0.716 96 N CB -1.395 36.962 38.487 -0.216 0.000 1.020 96 N HN 2.486 nan 8.380 nan 0.000 0.548 97 G N -2.285 106.535 108.800 0.034 0.000 2.218 97 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.216 97 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.216 97 G C 0.434 175.558 174.900 0.373 0.000 0.994 97 G CA 0.253 45.433 45.100 0.134 0.000 0.637 97 G HN 0.290 nan 8.290 nan 0.000 0.505 98 W N 1.709 123.114 121.300 0.175 0.000 3.003 98 W HA 0.376 5.036 4.660 -0.000 0.000 0.257 98 W C 1.966 178.613 176.519 0.213 0.000 1.308 98 W CA 0.840 58.361 57.345 0.293 0.000 1.529 98 W CB -0.247 29.438 29.460 0.374 0.000 1.115 98 W HN 0.569 nan 8.180 nan 0.000 0.659 99 E N 1.082 121.469 120.200 0.311 0.000 2.130 99 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 99 E C 1.815 178.451 176.600 0.059 0.000 0.998 99 E CA 2.049 58.542 56.400 0.156 0.000 0.806 99 E CB -0.594 29.158 29.700 0.086 0.000 0.738 99 E HN 0.292 nan 8.360 nan 0.000 0.459 100 K N 0.440 120.819 120.400 -0.035 0.000 2.160 100 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 100 K C 1.107 177.537 176.600 -0.282 0.000 1.047 100 K CA 1.408 57.573 56.287 -0.203 0.000 0.930 100 K CB -0.386 31.917 32.500 -0.329 0.000 0.720 100 K HN 0.319 nan 8.250 nan 0.000 0.450 101 H N 0.877 119.977 119.070 0.049 0.000 2.682 101 H HA 0.119 4.675 4.556 -0.000 0.000 0.293 101 H C 0.246 175.590 175.328 0.026 0.000 1.080 101 H CA -0.073 55.982 56.048 0.011 0.000 1.189 101 H CB -0.820 28.917 29.762 -0.041 0.000 1.311 101 H HN 0.250 nan 8.280 nan 0.000 0.599 102 M N 3.144 122.781 119.600 0.062 0.000 2.248 102 M HA 0.115 4.595 4.480 -0.000 0.000 0.345 102 M C -2.036 174.279 176.300 0.026 0.000 1.243 102 M CA -1.063 54.257 55.300 0.035 0.000 1.090 102 M CB 0.673 33.274 32.600 0.001 0.000 1.683 102 M HN -0.039 nan 8.290 nan 0.000 0.450 103 P HA 0.166 nan 4.420 nan 0.000 0.274 103 P C -1.523 175.776 177.300 -0.001 0.000 1.237 103 P CA -0.174 62.931 63.100 0.008 0.000 0.793 103 P CB 0.554 32.250 31.700 -0.006 0.000 0.977 104 K N 1.112 121.513 120.400 0.002 0.000 2.143 104 K HA 0.226 4.546 4.320 -0.000 0.000 0.272 104 K C 1.473 178.072 176.600 -0.001 0.000 1.001 104 K CA -0.720 55.566 56.287 -0.001 0.000 0.915 104 K CB 0.911 33.412 32.500 0.001 0.000 1.047 104 K HN 0.400 nan 8.250 nan 0.000 0.458 105 L N 1.933 123.154 121.223 -0.003 0.000 1.997 105 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 105 L C 1.419 178.292 176.870 0.006 0.000 1.074 105 L CA 2.000 56.840 54.840 0.001 0.000 0.763 105 L CB -0.302 41.758 42.059 0.001 0.000 0.890 105 L HN 0.810 nan 8.230 nan 0.000 0.434 106 D N -1.720 118.683 120.400 0.005 0.000 2.338 106 D HA -0.138 4.502 4.640 -0.000 0.000 0.239 106 D C 1.505 177.809 176.300 0.007 0.000 1.095 106 D CA 0.420 54.424 54.000 0.007 0.000 0.888 106 D CB -0.011 40.792 40.800 0.005 0.000 0.899 106 D HN 0.451 nan 8.370 nan 0.000 0.525 107 Q N -0.444 119.360 119.800 0.008 0.000 2.317 107 Q HA 0.264 4.604 4.340 -0.000 0.000 0.220 107 Q C 0.378 176.385 176.000 0.011 0.000 0.873 107 Q CA -0.123 55.685 55.803 0.009 0.000 0.936 107 Q CB 1.150 29.893 28.738 0.010 0.000 1.105 107 Q HN 0.317 nan 8.270 nan 0.000 0.520 108 L N 3.479 124.708 121.223 0.011 0.000 2.326 108 L HA 0.311 4.651 4.340 -0.000 0.000 0.278 108 L C -2.070 174.811 176.870 0.017 0.000 1.092 108 L CA -1.899 52.950 54.840 0.014 0.000 0.810 108 L CB 0.533 42.602 42.059 0.015 0.000 1.153 108 L HN -0.087 nan 8.230 nan 0.000 0.439 109 P HA 0.285 nan 4.420 nan 0.000 0.287 109 P C -0.835 176.475 177.300 0.016 0.000 1.281 109 P CA -0.059 63.050 63.100 0.015 0.000 0.781 109 P CB 1.058 32.766 31.700 0.013 0.000 0.903 110 I N 4.082 124.661 120.570 0.015 0.000 2.362 110 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 110 I C 1.133 177.255 176.117 0.008 0.000 0.994 110 I CA -0.705 60.605 61.300 0.017 0.000 1.158 110 I CB 2.063 40.077 38.000 0.023 0.000 1.315 110 I HN 0.234 nan 8.210 nan 0.000 0.451 111 K N 4.060 124.462 120.400 0.002 0.000 2.444 111 K HA 0.302 4.622 4.320 -0.000 0.000 0.193 111 K C 0.734 177.331 176.600 -0.005 0.000 1.024 111 K CA 0.036 56.320 56.287 -0.005 0.000 1.077 111 K CB 0.293 32.785 32.500 -0.014 0.000 0.833 111 K HN 0.921 nan 8.250 nan 0.000 0.517 112 G N 1.051 109.851 108.800 0.001 0.000 2.549 112 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.404 112 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.404 112 G C -1.517 173.381 174.900 -0.003 0.000 1.292 112 G CA -0.960 44.141 45.100 0.001 0.000 0.935 112 G HN 0.110 nan 8.290 nan 0.000 0.512 113 D N 0.106 120.503 120.400 -0.004 0.000 2.329 113 D HA 0.533 5.173 4.640 -0.000 0.000 0.246 113 D C 0.350 176.631 176.300 -0.031 0.000 1.111 113 D CA 0.401 54.394 54.000 -0.012 0.000 0.941 113 D CB 1.119 41.916 40.800 -0.004 0.000 1.169 113 D HN 0.380 nan 8.370 nan 0.000 0.441 114 T N 1.439 115.962 114.554 -0.051 0.000 2.749 114 T HA 0.489 4.839 4.350 -0.000 0.000 0.287 114 T C 0.234 174.899 174.700 -0.057 0.000 0.970 114 T CA -0.376 61.687 62.100 -0.062 0.000 0.980 114 T CB 0.207 69.021 68.868 -0.090 0.000 0.924 114 T HN 0.135 nan 8.240 nan 0.000 0.456 115 I N 4.473 125.012 120.570 -0.053 0.000 2.418 115 I HA 0.484 4.654 4.170 -0.000 0.000 0.287 115 I C -0.482 175.593 176.117 -0.071 0.000 1.008 115 I CA -0.644 60.622 61.300 -0.056 0.000 1.104 115 I CB 1.662 39.634 38.000 -0.047 0.000 1.264 115 I HN 0.470 nan 8.210 nan 0.000 0.438 116 I N 5.083 125.603 120.570 -0.083 0.000 2.378 116 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 116 I C 0.985 177.016 176.117 -0.143 0.000 0.992 116 I CA -0.343 60.894 61.300 -0.105 0.000 1.154 116 I CB 1.698 39.642 38.000 -0.095 0.000 1.315 116 I HN 0.671 nan 8.210 nan 0.000 0.448 117 G N 5.507 114.199 108.800 -0.181 0.000 2.486 117 G HA2 0.173 4.133 3.960 -0.000 0.000 0.272 117 G HA3 0.173 4.133 3.960 -0.000 0.000 0.272 117 G C -0.146 174.527 174.900 -0.380 0.000 1.426 117 G CA -0.599 44.340 45.100 -0.270 0.000 1.058 117 G HN 0.666 nan 8.290 nan 0.000 0.531 118 N N -0.238 118.071 118.700 -0.652 0.000 2.492 118 N HA 0.240 4.980 4.740 -0.000 0.000 0.289 118 N C -0.532 174.507 175.510 -0.784 0.000 1.133 118 N CA -0.295 52.255 53.050 -0.833 0.000 0.961 118 N CB 1.597 39.158 38.487 -1.543 0.000 1.186 118 N HN 0.514 nan 8.380 nan 0.000 0.493 119 D N -0.386 119.770 120.400 -0.406 0.000 2.945 119 D HA -0.152 4.488 4.640 -0.000 0.000 0.225 119 D C -0.994 175.248 176.300 -0.096 0.000 1.158 119 D CA 0.515 54.439 54.000 -0.126 0.000 0.805 119 D CB -0.959 39.792 40.800 -0.080 0.000 1.098 119 D HN 0.239 nan 8.370 nan 0.000 0.426 120 V N 0.162 120.011 119.914 -0.108 0.000 2.607 120 V HA 0.468 4.588 4.120 -0.000 0.000 0.289 120 V C 0.392 176.564 176.094 0.130 0.000 1.053 120 V CA -0.570 61.703 62.300 -0.045 0.000 0.996 120 V CB 1.366 33.125 31.823 -0.106 0.000 0.995 120 V HN 0.288 nan 8.190 nan 0.000 0.476 121 W N 6.131 127.395 121.300 -0.061 0.000 2.411 121 W HA 0.726 5.386 4.660 -0.000 0.000 0.317 121 W C -1.115 175.380 176.519 -0.040 0.000 1.030 121 W CA -1.933 55.398 57.345 -0.023 0.000 1.239 121 W CB 0.958 30.425 29.460 0.012 0.000 1.304 121 W HN 0.424 nan 8.180 nan 0.000 0.437 122 I N 6.934 127.544 120.570 0.067 0.000 2.355 122 I HA 0.433 4.602 4.170 -0.000 0.000 0.288 122 I C 1.238 177.223 176.117 -0.220 0.000 0.999 122 I CA -0.792 60.421 61.300 -0.144 0.000 1.163 122 I CB 1.021 38.990 38.000 -0.053 0.000 1.316 122 I HN 0.574 nan 8.210 nan 0.000 0.454 123 G N 5.278 113.825 108.800 -0.421 0.000 2.750 123 G HA2 0.104 4.064 3.960 -0.000 0.000 0.250 123 G HA3 0.104 4.064 3.960 -0.000 0.000 0.250 123 G C -0.067 174.773 174.900 -0.100 0.000 1.230 123 G CA -0.590 44.314 45.100 -0.327 0.000 0.883 123 G HN 0.740 nan 8.290 nan 0.000 0.573 124 K N -0.536 119.842 120.400 -0.037 0.000 2.168 124 K HA 0.208 4.527 4.320 -0.000 0.000 0.258 124 K C -0.526 176.078 176.600 0.007 0.000 1.010 124 K CA 0.032 56.331 56.287 0.020 0.000 0.929 124 K CB 0.720 33.242 32.500 0.037 0.000 0.998 124 K HN 0.387 nan 8.250 nan 0.000 0.479 125 D N -0.512 119.912 120.400 0.039 0.000 2.772 125 D HA -0.133 4.507 4.640 -0.000 0.000 0.233 125 D C -0.707 175.594 176.300 0.001 0.000 1.143 125 D CA 0.629 54.644 54.000 0.025 0.000 0.700 125 D CB -1.313 39.495 40.800 0.013 0.000 1.076 125 D HN 0.309 nan 8.370 nan 0.000 0.430 126 V N 0.553 120.466 119.914 -0.002 0.000 2.509 126 V HA 0.348 4.468 4.120 -0.000 0.000 0.284 126 V C 0.752 176.836 176.094 -0.015 0.000 1.047 126 V CA -0.632 61.653 62.300 -0.026 0.000 0.952 126 V CB 2.175 33.969 31.823 -0.049 0.000 0.988 126 V HN -0.041 nan 8.190 nan 0.000 0.469 127 V N 6.590 126.489 119.914 -0.026 0.000 2.384 127 V HA 0.476 4.596 4.120 -0.000 0.000 0.287 127 V C -0.161 175.912 176.094 -0.034 0.000 1.020 127 V CA -0.372 61.913 62.300 -0.026 0.000 0.850 127 V CB 1.483 33.292 31.823 -0.023 0.000 0.987 127 V HN 0.636 nan 8.190 nan 0.000 0.436 128 I N 5.864 126.412 120.570 -0.038 0.000 2.328 128 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 128 I C 0.138 176.226 176.117 -0.048 0.000 1.012 128 I CA -0.347 60.926 61.300 -0.045 0.000 1.195 128 I CB 1.307 39.280 38.000 -0.046 0.000 1.350 128 I HN 0.406 nan 8.210 nan 0.000 0.464 129 M N 6.695 126.267 119.600 -0.046 0.000 2.202 129 M HA 0.361 4.841 4.480 -0.000 0.000 0.316 129 M C -2.250 174.020 176.300 -0.051 0.000 1.138 129 M CA -2.161 53.111 55.300 -0.048 0.000 1.151 129 M CB -0.635 31.938 32.600 -0.045 0.000 1.422 129 M HN 0.115 nan 8.290 nan 0.000 0.471 130 P HA 0.093 nan 4.420 nan 0.000 0.267 130 P C 0.603 177.878 177.300 -0.041 0.000 1.201 130 P CA 0.633 63.703 63.100 -0.050 0.000 0.775 130 P CB 0.219 31.893 31.700 -0.043 0.000 0.854 131 G N 0.207 108.984 108.800 -0.039 0.000 2.321 131 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.287 131 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.287 131 G C 0.077 174.958 174.900 -0.032 0.000 1.018 131 G CA -0.065 45.017 45.100 -0.030 0.000 0.855 131 G HN 0.531 nan 8.290 nan 0.000 0.507 132 V N 0.043 119.933 119.914 -0.040 0.000 2.539 132 V HA 0.638 4.758 4.120 -0.000 0.000 0.292 132 V C 0.479 176.547 176.094 -0.043 0.000 1.045 132 V CA -0.603 61.673 62.300 -0.040 0.000 0.945 132 V CB 1.896 33.692 31.823 -0.045 0.000 0.993 132 V HN 0.286 nan 8.190 nan 0.000 0.464 133 K N 5.039 125.415 120.400 -0.040 0.000 2.376 133 K HA 0.606 4.926 4.320 -0.000 0.000 0.257 133 K C -1.509 175.061 176.600 -0.051 0.000 0.939 133 K CA -0.548 55.712 56.287 -0.044 0.000 0.809 133 K CB 1.543 34.023 32.500 -0.033 0.000 1.121 133 K HN 0.561 nan 8.250 nan 0.000 0.425 134 I N 3.123 123.654 120.570 -0.066 0.000 2.411 134 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 134 I C 0.807 176.864 176.117 -0.100 0.000 1.012 134 I CA -0.875 60.378 61.300 -0.079 0.000 1.119 134 I CB 1.782 39.730 38.000 -0.086 0.000 1.261 134 I HN 0.650 nan 8.210 nan 0.000 0.448 135 G N 4.705 113.451 108.800 -0.090 0.000 2.636 135 G HA2 0.104 4.064 3.960 -0.000 0.000 0.246 135 G HA3 0.104 4.064 3.960 -0.000 0.000 0.246 135 G C -0.143 174.637 174.900 -0.200 0.000 1.216 135 G CA -0.481 44.556 45.100 -0.105 0.000 0.854 135 G HN 0.626 nan 8.290 nan 0.000 0.572 136 D N -0.334 119.914 120.400 -0.253 0.000 2.400 136 D HA 0.279 4.919 4.640 -0.000 0.000 0.238 136 D C 1.380 177.243 176.300 -0.729 0.000 1.157 136 D CA 1.275 54.984 54.000 -0.484 0.000 0.889 136 D CB 0.841 41.293 40.800 -0.580 0.000 1.199 136 D HN 0.838 nan 8.370 nan 0.000 0.436 137 G N 0.235 108.508 108.800 -0.878 0.000 2.189 137 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.267 137 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.267 137 G C 0.507 175.059 174.900 -0.580 0.000 0.975 137 G CA 0.468 44.844 45.100 -1.206 0.000 0.644 137 G HN 0.870 nan 8.290 nan 0.000 0.537 138 A N -0.570 122.038 122.820 -0.354 0.000 2.366 138 A HA 0.731 5.051 4.320 -0.000 0.000 0.249 138 A C 0.254 177.802 177.584 -0.060 0.000 1.084 138 A CA 0.330 52.270 52.037 -0.162 0.000 0.794 138 A CB 0.457 19.377 19.000 -0.134 0.000 1.034 138 A HN 0.895 nan 8.150 nan 0.000 0.491 139 I N 1.241 121.788 120.570 -0.038 0.000 2.468 139 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 139 I C -1.053 174.981 176.117 -0.137 0.000 1.039 139 I CA -0.513 60.772 61.300 -0.026 0.000 1.074 139 I CB 2.172 40.208 38.000 0.060 0.000 1.228 139 I HN 0.275 nan 8.210 nan 0.000 0.436 140 V N 5.942 125.725 119.914 -0.218 0.000 2.328 140 V HA 0.502 4.622 4.120 -0.000 0.000 0.278 140 V C 0.691 176.594 176.094 -0.317 0.000 1.021 140 V CA -0.696 61.475 62.300 -0.214 0.000 0.838 140 V CB 1.365 33.092 31.823 -0.161 0.000 0.999 140 V HN 0.831 nan 8.190 nan 0.000 0.447 141 A N 4.498 127.162 122.820 -0.261 0.000 2.520 141 A HA 0.587 4.906 4.320 -0.000 0.000 0.235 141 A C 1.020 178.468 177.584 -0.228 0.000 1.065 141 A CA 0.494 52.367 52.037 -0.272 0.000 0.764 141 A CB 0.128 19.024 19.000 -0.173 0.000 1.002 141 A HN 1.485 nan 8.150 nan 0.000 0.502 142 A N 2.324 125.007 122.820 -0.229 0.000 2.577 142 A HA 0.276 4.595 4.320 -0.000 0.000 0.233 142 A C 1.000 178.527 177.584 -0.096 0.000 1.076 142 A CA 0.561 52.509 52.037 -0.148 0.000 0.767 142 A CB -0.333 18.603 19.000 -0.106 0.000 1.017 142 A HN 1.318 nan 8.150 nan 0.000 0.511 143 N N -0.522 118.138 118.700 -0.065 0.000 2.721 143 N HA -0.148 4.591 4.740 -0.000 0.000 0.249 143 N C -0.326 175.154 175.510 -0.051 0.000 1.072 143 N CA 1.151 54.173 53.050 -0.046 0.000 0.710 143 N CB -1.123 37.342 38.487 -0.035 0.000 0.993 143 N HN 0.564 nan 8.380 nan 0.000 0.547 144 S N -0.134 115.527 115.700 -0.064 0.000 2.651 144 S HA 0.594 5.064 4.470 -0.000 0.000 0.291 144 S C 0.408 174.977 174.600 -0.050 0.000 1.141 144 S CA -0.577 57.586 58.200 -0.062 0.000 1.027 144 S CB 2.880 66.031 63.200 -0.081 0.000 1.043 144 S HN 0.064 nan 8.310 nan 0.000 0.530 145 V N 3.021 122.908 119.914 -0.046 0.000 2.325 145 V HA 0.269 4.389 4.120 -0.000 0.000 0.280 145 V C -0.603 175.466 176.094 -0.043 0.000 1.016 145 V CA -0.633 61.643 62.300 -0.040 0.000 0.818 145 V CB 1.308 33.110 31.823 -0.035 0.000 1.019 145 V HN 0.689 nan 8.190 nan 0.000 0.434 146 V N 6.422 126.309 119.914 -0.046 0.000 2.405 146 V HA 0.120 4.240 4.120 -0.000 0.000 0.264 146 V C 1.068 177.137 176.094 -0.042 0.000 1.048 146 V CA 0.280 62.552 62.300 -0.046 0.000 0.966 146 V CB 1.032 32.824 31.823 -0.051 0.000 1.015 146 V HN 0.765 nan 8.190 nan 0.000 0.477 147 V N 2.202 122.093 119.914 -0.038 0.000 3.379 147 V HA 0.322 4.442 4.120 -0.000 0.000 0.249 147 V C 0.553 176.628 176.094 -0.032 0.000 1.184 147 V CA 0.245 62.524 62.300 -0.035 0.000 1.106 147 V CB -0.423 31.381 31.823 -0.032 0.000 0.826 147 V HN 0.800 nan 8.190 nan 0.000 0.465 148 K N 0.319 120.700 120.400 -0.031 0.000 2.352 148 K HA 0.600 4.920 4.320 -0.000 0.000 0.240 148 K C -1.282 175.301 176.600 -0.029 0.000 1.017 148 K CA -0.903 55.368 56.287 -0.027 0.000 0.851 148 K CB 0.737 33.224 32.500 -0.022 0.000 1.261 148 K HN -0.075 nan 8.250 nan 0.000 0.451 149 D N 0.569 120.954 120.400 -0.026 0.000 2.406 149 D HA 0.049 4.688 4.640 -0.000 0.000 0.234 149 D C -0.031 176.252 176.300 -0.028 0.000 1.196 149 D CA 0.302 54.285 54.000 -0.028 0.000 0.881 149 D CB 0.346 41.133 40.800 -0.021 0.000 1.205 149 D HN 0.297 nan 8.370 nan 0.000 0.453 150 I N 0.807 121.357 120.570 -0.034 0.000 2.436 150 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 150 I C 0.391 176.491 176.117 -0.028 0.000 1.010 150 I CA -0.927 60.352 61.300 -0.035 0.000 1.098 150 I CB 1.026 38.995 38.000 -0.051 0.000 1.266 150 I HN 0.293 nan 8.210 nan 0.000 0.434 151 A N 8.564 131.378 122.820 -0.011 0.000 2.386 151 A HA 0.552 4.871 4.320 -0.000 0.000 0.248 151 A C -2.314 175.277 177.584 0.013 0.000 1.082 151 A CA -0.899 51.144 52.037 0.009 0.000 0.789 151 A CB -0.505 18.511 19.000 0.026 0.000 1.025 151 A HN 0.454 nan 8.150 nan 0.000 0.490 152 P HA 0.077 nan 4.420 nan 0.000 0.267 152 P C -0.576 176.815 177.300 0.151 0.000 1.201 152 P CA 0.602 63.738 63.100 0.059 0.000 0.775 152 P CB -0.129 31.676 31.700 0.174 0.000 0.854 153 Y N -1.760 118.553 120.300 0.021 0.000 3.152 153 Y HA -0.239 4.311 4.550 -0.000 0.000 0.212 153 Y C 0.694 176.555 175.900 -0.066 0.000 1.198 153 Y CA 0.397 58.488 58.100 -0.015 0.000 1.220 153 Y CB -1.541 36.941 38.460 0.037 0.000 1.326 153 Y HN 0.305 nan 8.280 nan 0.000 0.562 154 M N 0.305 119.923 119.600 0.030 0.000 2.598 154 M HA 0.477 4.957 4.480 -0.000 0.000 0.317 154 M C -0.312 175.971 176.300 -0.029 0.000 1.201 154 M CA -1.094 54.208 55.300 0.003 0.000 0.971 154 M CB 1.758 34.359 32.600 0.002 0.000 1.657 154 M HN 0.214 nan 8.290 nan 0.000 0.470 155 L N 2.177 123.381 121.223 -0.033 0.000 2.276 155 L HA 0.729 5.069 4.340 -0.000 0.000 0.286 155 L C -0.815 176.026 176.870 -0.049 0.000 1.024 155 L CA 0.017 54.831 54.840 -0.044 0.000 0.826 155 L CB 0.743 42.780 42.059 -0.037 0.000 1.211 155 L HN 0.755 nan 8.230 nan 0.000 0.422 156 A N 3.435 126.215 122.820 -0.066 0.000 2.355 156 A HA 0.997 5.317 4.320 -0.000 0.000 0.324 156 A C -0.157 177.379 177.584 -0.081 0.000 1.117 156 A CA 0.080 52.079 52.037 -0.064 0.000 0.785 156 A CB 1.470 20.434 19.000 -0.060 0.000 1.254 156 A HN 0.987 nan 8.150 nan 0.000 0.453 157 G N -0.945 107.815 108.800 -0.067 0.000 2.608 157 G HA2 0.846 4.806 3.960 -0.000 0.000 0.291 157 G HA3 0.846 4.806 3.960 -0.000 0.000 0.291 157 G C -0.096 174.772 174.900 -0.054 0.000 1.425 157 G CA 0.275 45.332 45.100 -0.072 0.000 0.787 157 G HN 2.520 nan 8.290 nan 0.000 0.484 158 G N -0.303 108.465 108.800 -0.054 0.000 2.566 158 G HA2 0.342 4.302 3.960 -0.000 0.000 0.599 158 G HA3 0.342 4.302 3.960 -0.000 0.000 0.599 158 G C -0.921 173.955 174.900 -0.039 0.000 1.292 158 G CA 0.083 45.158 45.100 -0.041 0.000 0.922 158 G HN 1.787 nan 8.290 nan 0.000 0.514 159 N N 1.253 119.934 118.700 -0.032 0.000 2.607 159 N HA 0.567 5.307 4.740 -0.000 0.000 0.271 159 N C -2.114 173.381 175.510 -0.026 0.000 1.142 159 N CA -0.961 52.071 53.050 -0.030 0.000 0.810 159 N CB 1.366 39.837 38.487 -0.028 0.000 1.306 159 N HN 0.684 nan 8.380 nan 0.000 0.536 160 P HA 0.352 nan 4.420 nan 0.000 0.280 160 P C -0.427 176.854 177.300 -0.032 0.000 1.244 160 P CA -0.521 62.561 63.100 -0.029 0.000 0.784 160 P CB 1.036 32.720 31.700 -0.027 0.000 0.913 161 A N 3.920 126.717 122.820 -0.037 0.000 2.561 161 A HA 0.117 4.437 4.320 -0.000 0.000 0.234 161 A C 0.312 177.874 177.584 -0.036 0.000 1.055 161 A CA 0.232 52.244 52.037 -0.042 0.000 0.756 161 A CB -0.400 18.569 19.000 -0.051 0.000 0.986 161 A HN 0.688 nan 8.150 nan 0.000 0.505 162 N N 0.914 119.593 118.700 -0.035 0.000 2.284 162 N HA 0.242 4.982 4.740 -0.000 0.000 0.289 162 N C -1.247 174.245 175.510 -0.029 0.000 1.179 162 N CA -0.600 52.433 53.050 -0.028 0.000 0.774 162 N CB 1.705 40.179 38.487 -0.022 0.000 1.548 162 N HN 0.733 nan 8.380 nan 0.000 0.473 163 E N 1.133 121.320 120.200 -0.023 0.000 2.265 163 E HA 0.100 4.450 4.350 -0.000 0.000 0.272 163 E C 0.765 177.355 176.600 -0.017 0.000 1.067 163 E CA 0.139 56.527 56.400 -0.020 0.000 0.900 163 E CB 0.663 30.356 29.700 -0.012 0.000 1.017 163 E HN 0.464 nan 8.360 nan 0.000 0.431 164 I N 3.178 123.735 120.570 -0.021 0.000 2.385 164 I HA -0.002 4.168 4.170 -0.000 0.000 0.244 164 I C 1.031 177.142 176.117 -0.010 0.000 1.089 164 I CA 0.669 61.959 61.300 -0.017 0.000 1.410 164 I CB 0.134 38.121 38.000 -0.022 0.000 1.117 164 I HN 0.316 nan 8.210 nan 0.000 0.429 165 K N 0.694 121.088 120.400 -0.011 0.000 2.575 165 K HA 0.298 4.618 4.320 -0.000 0.000 0.279 165 K C -1.420 175.175 176.600 -0.008 0.000 0.969 165 K CA -0.615 55.669 56.287 -0.005 0.000 0.868 165 K CB 1.854 34.352 32.500 -0.004 0.000 1.457 165 K HN -0.086 nan 8.250 nan 0.000 0.426 166 Q N 2.077 121.878 119.800 0.001 0.000 2.327 166 Q HA 0.186 4.526 4.340 -0.000 0.000 0.254 166 Q C 0.895 176.868 176.000 -0.045 0.000 0.952 166 Q CA 0.031 55.835 55.803 0.002 0.000 0.884 166 Q CB 1.174 29.931 28.738 0.032 0.000 1.224 166 Q HN 0.491 nan 8.270 nan 0.000 0.422 167 R N 1.898 122.320 120.500 -0.130 0.000 2.075 167 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 167 R C 0.058 176.082 176.300 -0.460 0.000 1.126 167 R CA 1.153 57.021 56.100 -0.388 0.000 0.963 167 R CB 0.268 30.177 30.300 -0.651 0.000 0.858 167 R HN 0.466 nan 8.270 nan 0.000 0.435 168 F N -0.565 119.424 119.950 0.064 0.000 2.764 168 F HA 0.183 4.709 4.527 -0.000 0.000 0.347 168 F C -0.384 175.423 175.800 0.012 0.000 1.151 168 F CA -1.734 56.277 58.000 0.018 0.000 1.021 168 F CB 0.769 39.745 39.000 -0.039 0.000 1.438 168 F HN -0.051 nan 8.300 nan 0.000 0.516 169 D N -0.092 120.445 120.400 0.228 0.000 2.341 169 D HA 0.154 4.794 4.640 -0.000 0.000 0.245 169 D C 0.773 177.133 176.300 0.100 0.000 1.106 169 D CA -0.438 53.633 54.000 0.118 0.000 0.905 169 D CB 0.991 41.835 40.800 0.074 0.000 1.202 169 D HN 0.390 nan 8.370 nan 0.000 0.426 170 Q N 1.120 120.965 119.800 0.074 0.000 2.103 170 Q HA -0.314 4.026 4.340 -0.000 0.000 0.213 170 Q C 1.136 177.167 176.000 0.052 0.000 1.008 170 Q CA 2.249 58.090 55.803 0.064 0.000 0.879 170 Q CB -0.631 28.136 28.738 0.049 0.000 0.946 170 Q HN 0.740 nan 8.270 nan 0.000 0.413 171 D N -1.451 118.970 120.400 0.037 0.000 2.120 171 D HA -0.147 4.493 4.640 -0.000 0.000 0.191 171 D C 1.686 177.987 176.300 0.003 0.000 0.994 171 D CA 2.347 56.358 54.000 0.018 0.000 0.838 171 D CB -0.603 40.202 40.800 0.008 0.000 0.976 171 D HN 0.403 nan 8.370 nan 0.000 0.447 172 T N 0.806 115.351 114.554 -0.015 0.000 2.592 172 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 172 T C 2.216 176.875 174.700 -0.068 0.000 1.060 172 T CA 1.810 63.865 62.100 -0.076 0.000 1.167 172 T CB -0.627 68.154 68.868 -0.145 0.000 0.863 172 T HN 0.195 nan 8.240 nan 0.000 0.431 173 I N 1.524 122.090 120.570 -0.007 0.000 2.145 173 I HA -0.290 3.880 4.170 -0.000 0.000 0.244 173 I C 2.324 178.455 176.117 0.022 0.000 1.075 173 I CA 1.689 62.972 61.300 -0.027 0.000 1.332 173 I CB -0.586 37.461 38.000 0.079 0.000 1.033 173 I HN 0.328 nan 8.210 nan 0.000 0.410 174 N N -0.138 118.586 118.700 0.041 0.000 2.069 174 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 174 N C 1.862 177.395 175.510 0.039 0.000 1.031 174 N CA 1.103 54.184 53.050 0.053 0.000 0.852 174 N CB -0.098 38.414 38.487 0.041 0.000 1.018 174 N HN 0.396 nan 8.380 nan 0.000 0.423 175 Q N 0.790 120.596 119.800 0.010 0.000 1.956 175 Q HA -0.180 4.160 4.340 -0.000 0.000 0.208 175 Q C 2.339 178.342 176.000 0.006 0.000 0.998 175 Q CA 1.270 57.074 55.803 0.001 0.000 0.855 175 Q CB -0.638 28.085 28.738 -0.026 0.000 0.928 175 Q HN 0.409 nan 8.270 nan 0.000 0.418 176 L N 0.601 121.811 121.223 -0.022 0.000 2.010 176 L HA -0.289 4.051 4.340 -0.000 0.000 0.219 176 L C 2.592 179.504 176.870 0.070 0.000 1.077 176 L CA 1.294 56.135 54.840 0.002 0.000 0.773 176 L CB -0.626 41.384 42.059 -0.082 0.000 0.892 176 L HN 0.252 nan 8.230 nan 0.000 0.436 177 L N -0.697 120.625 121.223 0.166 0.000 2.079 177 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 177 L C 2.344 179.284 176.870 0.117 0.000 1.081 177 L CA 1.415 56.401 54.840 0.243 0.000 0.752 177 L CB -0.526 41.673 42.059 0.233 0.000 0.896 177 L HN 0.370 nan 8.230 nan 0.000 0.433 178 D N -0.067 120.374 120.400 0.067 0.000 2.097 178 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 178 D C 2.294 178.599 176.300 0.010 0.000 0.984 178 D CA 1.279 55.306 54.000 0.044 0.000 0.826 178 D CB 0.096 40.922 40.800 0.044 0.000 0.973 178 D HN 0.061 nan 8.370 nan 0.000 0.460 179 I N 0.640 121.205 120.570 -0.009 0.000 2.118 179 I HA -0.220 3.950 4.170 -0.000 0.000 0.241 179 I C 1.229 177.250 176.117 -0.161 0.000 1.070 179 I CA 1.036 62.341 61.300 0.008 0.000 1.327 179 I CB -1.278 36.741 38.000 0.031 0.000 1.034 179 I HN 0.353 nan 8.210 nan 0.000 0.405 180 K N 0.553 120.617 120.400 -0.560 0.000 3.393 180 K HA -0.239 4.081 4.320 -0.000 0.000 0.272 180 K C 0.724 176.412 176.600 -1.519 0.000 1.004 180 K CA 0.700 56.258 56.287 -1.215 0.000 0.764 180 K CB -1.702 30.493 32.500 -0.508 0.000 1.373 180 K HN 0.926 nan 8.250 nan 0.000 0.458 181 W N 0.022 120.260 121.300 -1.770 0.000 2.392 181 W HA -0.191 4.469 4.660 0.000 0.000 0.279 181 W C 1.083 176.768 176.519 -1.390 0.000 1.225 181 W CA 1.191 57.144 57.345 -2.320 0.000 1.233 181 W CB -1.084 27.253 29.460 -1.872 0.000 1.122 181 W HN 0.525 nan 8.180 nan 0.000 0.561 182 W N 1.702 122.314 121.300 -1.147 0.000 2.611 182 W HA 0.065 4.725 4.660 -0.000 0.000 0.251 182 W C 0.888 177.316 176.519 -0.151 0.000 1.265 182 W CA 0.643 57.570 57.345 -0.696 0.000 1.295 182 W CB -1.722 27.291 29.460 -0.746 0.000 1.129 182 W HN -0.244 nan 8.180 nan 0.000 0.630 183 N N -0.252 118.288 118.700 -0.266 0.000 2.279 183 N HA 0.022 4.762 4.740 -0.000 0.000 0.226 183 N C -0.677 174.991 175.510 0.263 0.000 1.126 183 N CA -0.045 53.048 53.050 0.071 0.000 0.846 183 N CB -0.260 38.260 38.487 0.055 0.000 1.050 183 N HN 0.016 nan 8.380 nan 0.000 0.502 184 W N 1.719 123.086 121.300 0.111 0.000 2.436 184 W HA 0.452 5.112 4.660 -0.000 0.000 0.347 184 W C -1.841 174.760 176.519 0.136 0.000 1.136 184 W CA -2.612 54.794 57.345 0.102 0.000 1.286 184 W CB -0.648 28.870 29.460 0.098 0.000 1.253 184 W HN -0.099 nan 8.180 nan 0.000 0.617 185 P HA 0.036 nan 4.420 nan 0.000 0.271 185 P C 1.014 178.463 177.300 0.249 0.000 1.216 185 P CA -0.061 63.175 63.100 0.227 0.000 0.776 185 P CB 1.088 32.870 31.700 0.136 0.000 0.881 186 I N 2.154 122.865 120.570 0.235 0.000 2.185 186 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 186 I C 1.722 177.929 176.117 0.150 0.000 1.088 186 I CA 1.827 63.257 61.300 0.217 0.000 1.347 186 I CB -0.316 37.813 38.000 0.216 0.000 1.041 186 I HN 0.331 nan 8.210 nan 0.000 0.415 187 D N 0.435 120.905 120.400 0.117 0.000 2.154 187 D HA -0.259 4.380 4.640 -0.000 0.000 0.190 187 D C 2.227 178.567 176.300 0.066 0.000 1.003 187 D CA 2.280 56.324 54.000 0.074 0.000 0.849 187 D CB -0.264 40.567 40.800 0.052 0.000 0.942 187 D HN 0.448 nan 8.370 nan 0.000 0.446 188 I N 0.952 121.572 120.570 0.084 0.000 2.110 188 I HA -0.234 3.936 4.170 -0.000 0.000 0.236 188 I C 2.672 178.884 176.117 0.157 0.000 1.068 188 I CA 0.650 61.992 61.300 0.070 0.000 1.333 188 I CB -0.256 37.745 38.000 0.002 0.000 1.054 188 I HN -0.043 nan 8.210 nan 0.000 0.402 189 I N 0.983 121.721 120.570 0.281 0.000 2.143 189 I HA -0.408 3.762 4.170 -0.000 0.000 0.245 189 I C 2.239 178.379 176.117 0.039 0.000 1.068 189 I CA 1.568 62.997 61.300 0.215 0.000 1.326 189 I CB -0.672 37.450 38.000 0.203 0.000 1.028 189 I HN 0.381 nan 8.210 nan 0.000 0.412 190 N N 0.596 119.321 118.700 0.041 0.000 2.272 190 N HA -0.182 4.557 4.740 -0.000 0.000 0.185 190 N C 1.603 177.103 175.510 -0.017 0.000 1.014 190 N CA 1.221 54.270 53.050 -0.003 0.000 0.870 190 N CB -0.110 38.390 38.487 0.021 0.000 0.975 190 N HN 0.495 nan 8.380 nan 0.000 0.433 191 E N -0.484 119.716 120.200 -0.001 0.000 2.385 191 E HA 0.098 4.448 4.350 -0.000 0.000 0.194 191 E C 0.245 176.826 176.600 -0.031 0.000 1.013 191 E CA 0.300 56.691 56.400 -0.016 0.000 0.866 191 E CB 0.168 29.860 29.700 -0.012 0.000 0.832 191 E HN 0.431 nan 8.360 nan 0.000 0.500 192 N N 0.491 119.173 118.700 -0.030 0.000 2.200 192 N HA 0.161 4.901 4.740 -0.000 0.000 0.224 192 N C 1.473 176.894 175.510 -0.149 0.000 1.179 192 N CA -0.002 53.013 53.050 -0.058 0.000 0.877 192 N CB 0.859 39.355 38.487 0.016 0.000 1.072 192 N HN 0.099 nan 8.380 nan 0.000 0.519 193 I N 1.356 121.825 120.570 -0.168 0.000 2.229 193 I HA -0.330 3.839 4.170 -0.000 0.000 0.250 193 I C 1.738 177.718 176.117 -0.227 0.000 1.096 193 I CA 1.562 62.715 61.300 -0.245 0.000 1.358 193 I CB -0.077 37.816 38.000 -0.178 0.000 1.047 193 I HN 0.022 nan 8.210 nan 0.000 0.422 194 D N 0.698 121.006 120.400 -0.154 0.000 2.117 194 D HA -0.148 4.491 4.640 -0.000 0.000 0.198 194 D C 2.213 178.429 176.300 -0.140 0.000 0.982 194 D CA 1.269 55.193 54.000 -0.128 0.000 0.828 194 D CB -0.027 40.719 40.800 -0.089 0.000 0.967 194 D HN 0.290 nan 8.370 nan 0.000 0.464 195 K N -0.050 120.262 120.400 -0.146 0.000 2.103 195 K HA 0.043 4.363 4.320 -0.000 0.000 0.204 195 K C 2.195 178.666 176.600 -0.215 0.000 1.052 195 K CA 0.354 56.555 56.287 -0.144 0.000 0.945 195 K CB 0.079 32.515 32.500 -0.107 0.000 0.722 195 K HN 0.111 nan 8.250 nan 0.000 0.443 196 I N 0.938 121.306 120.570 -0.337 0.000 2.226 196 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 196 I C 1.881 177.791 176.117 -0.346 0.000 1.100 196 I CA 1.205 62.175 61.300 -0.550 0.000 1.374 196 I CB -0.138 37.250 38.000 -1.020 0.000 1.057 196 I HN 0.123 nan 8.210 nan 0.000 0.413 197 L N 0.559 121.627 121.223 -0.258 0.000 2.275 197 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 197 L C 1.567 178.387 176.870 -0.083 0.000 1.119 197 L CA 0.989 55.741 54.840 -0.145 0.000 0.790 197 L CB -0.438 41.544 42.059 -0.130 0.000 0.919 197 L HN 0.457 nan 8.230 nan 0.000 0.443 198 D N -3.004 117.335 120.400 -0.101 0.000 2.469 198 D HA -0.063 4.577 4.640 -0.000 0.000 0.215 198 D C 0.585 176.826 176.300 -0.099 0.000 1.154 198 D CA -0.183 53.774 54.000 -0.073 0.000 0.832 198 D CB -0.081 40.678 40.800 -0.069 0.000 1.008 198 D HN -0.035 nan 8.370 nan 0.000 0.506 199 N N -0.055 118.567 118.700 -0.129 0.000 2.753 199 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 199 N C 0.837 176.245 175.510 -0.169 0.000 1.097 199 N CA 1.129 54.070 53.050 -0.182 0.000 0.786 199 N CB -1.682 36.621 38.487 -0.305 0.000 1.137 199 N HN 0.421 nan 8.380 nan 0.000 0.566 200 S N -1.960 113.663 115.700 -0.129 0.000 2.528 200 S HA 0.064 4.534 4.470 -0.000 0.000 0.219 200 S C 2.014 176.567 174.600 -0.078 0.000 0.985 200 S CA 0.636 58.776 58.200 -0.100 0.000 0.914 200 S CB -0.173 62.979 63.200 -0.080 0.000 0.776 200 S HN 0.279 nan 8.310 nan 0.000 0.526 201 I N 2.093 122.612 120.570 -0.085 0.000 2.367 201 I HA -0.189 3.981 4.170 -0.000 0.000 0.256 201 I C 2.037 178.163 176.117 0.015 0.000 1.132 201 I CA 1.323 62.608 61.300 -0.025 0.000 1.397 201 I CB -1.252 36.717 38.000 -0.051 0.000 1.074 201 I HN 0.599 nan 8.210 nan 0.000 0.435 202 I N -0.377 120.176 120.570 -0.029 0.000 2.113 202 I HA -0.271 3.898 4.170 -0.000 0.000 0.238 202 I C 2.761 178.867 176.117 -0.019 0.000 1.070 202 I CA 2.032 63.319 61.300 -0.022 0.000 1.332 202 I CB -0.806 37.154 38.000 -0.067 0.000 1.044 202 I HN 0.133 nan 8.210 nan 0.000 0.402 203 R N 0.837 121.315 120.500 -0.037 0.000 2.170 203 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 203 R C 2.023 178.307 176.300 -0.026 0.000 1.145 203 R CA 1.269 57.349 56.100 -0.034 0.000 0.984 203 R CB -0.223 30.051 30.300 -0.043 0.000 0.869 203 R HN 0.488 nan 8.270 nan 0.000 0.455 204 E N -0.037 120.149 120.200 -0.023 0.000 2.418 204 E HA -0.053 4.297 4.350 -0.000 0.000 0.197 204 E C 1.124 177.709 176.600 -0.025 0.000 1.026 204 E CA 0.907 57.292 56.400 -0.026 0.000 0.862 204 E CB -0.071 29.613 29.700 -0.027 0.000 0.799 204 E HN 0.336 nan 8.360 nan 0.000 0.518 205 V N 0.000 119.906 119.914 -0.014 0.000 2.409 205 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 205 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 205 V CB 0.000 31.828 31.823 0.009 0.000 1.184 205 V HN 0.000 nan 8.190 nan 0.000 0.556