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 2duf_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSDNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.560 174.600 -0.067 0.000 1.055 2 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 2 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 3 K N 2.124 122.505 120.400 -0.031 0.000 2.601 3 K HA 0.373 4.691 4.320 -0.002 0.000 0.214 3 K C 1.428 178.040 176.600 0.021 0.000 1.628 3 K CA 0.437 56.713 56.287 -0.017 0.000 1.036 3 K CB -0.530 31.951 32.500 -0.032 0.000 1.352 3 K HN 0.449 nan 8.250 nan 0.000 0.607 4 G N 0.625 109.479 108.800 0.089 0.000 2.712 4 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.212 4 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.212 4 G C 1.386 176.470 174.900 0.306 0.000 1.142 4 G CA 0.789 46.028 45.100 0.231 0.000 0.789 4 G HN 0.478 nan 8.290 nan 0.000 0.535 5 E N 0.878 121.170 120.200 0.153 0.000 2.119 5 E HA -0.377 3.971 4.350 -0.002 0.000 0.221 5 E C 2.160 178.845 176.600 0.141 0.000 1.062 5 E CA 2.399 58.870 56.400 0.120 0.000 0.894 5 E CB -1.184 28.530 29.700 0.023 0.000 0.785 5 E HN 0.539 nan 8.360 nan 0.000 0.472 6 E N -0.173 120.060 120.200 0.056 0.000 2.153 6 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 6 E C 2.115 178.694 176.600 -0.035 0.000 0.988 6 E CA 1.136 57.542 56.400 0.010 0.000 0.811 6 E CB -0.432 29.250 29.700 -0.029 0.000 0.746 6 E HN 0.460 nan 8.360 nan 0.000 0.466 7 L N -0.459 120.706 121.223 -0.097 0.000 2.456 7 L HA 0.185 4.523 4.340 -0.002 0.000 0.224 7 L C 1.293 177.901 176.870 -0.436 0.000 1.148 7 L CA 1.392 56.002 54.840 -0.384 0.000 0.825 7 L CB -0.866 40.787 42.059 -0.677 0.000 0.937 7 L HN 0.369 nan 8.230 nan 0.000 0.450 8 F N -1.673 118.294 119.950 0.029 0.000 2.668 8 F HA 0.107 4.633 4.527 -0.002 0.000 0.301 8 F C 1.955 177.803 175.800 0.081 0.000 1.106 8 F CA 0.199 58.249 58.000 0.084 0.000 1.289 8 F CB -0.506 38.511 39.000 0.029 0.000 1.006 8 F HN 0.020 nan 8.300 nan 0.000 0.535 9 T N -2.983 111.659 114.554 0.148 0.000 3.088 9 T HA 0.300 4.649 4.350 -0.002 0.000 0.259 9 T C 1.164 175.935 174.700 0.118 0.000 1.122 9 T CA 0.623 62.792 62.100 0.115 0.000 1.095 9 T CB -0.065 68.841 68.868 0.063 0.000 0.930 9 T HN 0.189 nan 8.240 nan 0.000 0.508 10 G N 0.524 109.400 108.800 0.127 0.000 3.075 10 G HA2 0.570 4.529 3.960 -0.002 0.000 0.253 10 G HA3 0.570 4.529 3.960 -0.002 0.000 0.253 10 G C -1.116 173.893 174.900 0.182 0.000 1.353 10 G CA -0.774 44.406 45.100 0.133 0.000 1.051 10 G HN 0.204 nan 8.290 nan 0.000 0.553 11 V N 0.254 120.258 119.914 0.150 0.000 2.508 11 V HA 0.355 4.474 4.120 -0.002 0.000 0.281 11 V C -0.079 176.097 176.094 0.137 0.000 1.041 11 V CA -0.241 62.145 62.300 0.143 0.000 1.016 11 V CB 1.007 32.881 31.823 0.085 0.000 0.984 11 V HN 0.364 nan 8.190 nan 0.000 0.478 12 V N 8.026 128.051 119.914 0.186 0.000 2.448 12 V HA 0.401 4.519 4.120 -0.002 0.000 0.295 12 V C -2.180 173.968 176.094 0.091 0.000 1.025 12 V CA -1.939 60.486 62.300 0.209 0.000 0.859 12 V CB 2.102 34.204 31.823 0.466 0.000 0.988 12 V HN 0.734 nan 8.190 nan 0.000 0.431 13 P HA 0.325 nan 4.420 nan 0.000 0.271 13 P C -0.817 176.468 177.300 -0.024 0.000 1.216 13 P CA 0.174 63.268 63.100 -0.010 0.000 0.776 13 P CB 0.985 32.687 31.700 0.005 0.000 0.881 14 I N 2.607 123.119 120.570 -0.096 0.000 2.569 14 I HA 0.435 4.604 4.170 -0.002 0.000 0.296 14 I C -0.034 176.024 176.117 -0.098 0.000 1.028 14 I CA -1.014 60.230 61.300 -0.093 0.000 1.082 14 I CB 2.198 40.093 38.000 -0.176 0.000 1.264 14 I HN 0.120 nan 8.210 nan 0.000 0.429 15 L N 5.832 127.018 121.223 -0.062 0.000 2.410 15 L HA 0.642 4.981 4.340 -0.002 0.000 0.270 15 L C -1.246 175.615 176.870 -0.016 0.000 0.983 15 L CA -0.747 54.058 54.840 -0.058 0.000 0.822 15 L CB 2.356 44.394 42.059 -0.036 0.000 1.285 15 L HN 0.290 nan 8.230 nan 0.000 0.409 16 V N 3.344 123.254 119.914 -0.006 0.000 2.540 16 V HA 0.553 4.672 4.120 -0.002 0.000 0.302 16 V C -0.724 175.427 176.094 0.095 0.000 1.035 16 V CA -0.720 61.634 62.300 0.091 0.000 0.873 16 V CB 2.228 34.174 31.823 0.204 0.000 0.992 16 V HN 0.620 nan 8.190 nan 0.000 0.428 17 E N 4.132 124.402 120.200 0.117 0.000 2.275 17 E HA 0.601 4.950 4.350 -0.002 0.000 0.270 17 E C -1.310 175.371 176.600 0.135 0.000 0.882 17 E CA -0.466 55.998 56.400 0.107 0.000 0.758 17 E CB 3.104 32.841 29.700 0.062 0.000 1.195 17 E HN 0.633 nan 8.360 nan 0.000 0.419 18 L N 1.867 123.183 121.223 0.156 0.000 2.408 18 L HA 0.554 4.893 4.340 -0.002 0.000 0.268 18 L C -1.362 175.507 176.870 -0.001 0.000 0.986 18 L CA -0.581 54.333 54.840 0.123 0.000 0.820 18 L CB 1.872 44.096 42.059 0.275 0.000 1.303 18 L HN 0.209 nan 8.230 nan 0.000 0.411 19 D N 3.398 123.739 120.400 -0.098 0.000 2.391 19 D HA 0.660 5.299 4.640 -0.002 0.000 0.245 19 D C -0.421 175.640 176.300 -0.399 0.000 1.069 19 D CA 0.015 53.889 54.000 -0.210 0.000 0.831 19 D CB 2.219 42.944 40.800 -0.126 0.000 1.204 19 D HN 0.769 nan 8.370 nan 0.000 0.503 20 G N 0.644 108.960 108.800 -0.806 0.000 2.533 20 G HA2 0.508 4.467 3.960 -0.002 0.000 0.304 20 G HA3 0.508 4.467 3.960 -0.002 0.000 0.304 20 G C -1.466 172.948 174.900 -0.810 0.000 1.263 20 G CA -0.497 43.956 45.100 -1.079 0.000 0.964 20 G HN 0.295 nan 8.290 nan 0.000 0.479 21 D N 0.309 120.480 120.400 -0.382 0.000 2.616 21 D HA 0.354 4.993 4.640 -0.002 0.000 0.238 21 D C -1.365 174.968 176.300 0.054 0.000 1.354 21 D CA -0.255 53.691 54.000 -0.090 0.000 0.970 21 D CB 1.892 42.650 40.800 -0.069 0.000 1.369 21 D HN 0.180 nan 8.370 nan 0.000 0.585 22 V N 4.629 124.665 119.914 0.203 0.000 2.350 22 V HA 0.307 4.426 4.120 -0.002 0.000 0.285 22 V C 0.255 176.492 176.094 0.239 0.000 1.014 22 V CA -0.731 61.677 62.300 0.180 0.000 0.831 22 V CB 1.058 32.907 31.823 0.044 0.000 1.000 22 V HN 0.691 nan 8.190 nan 0.000 0.433 23 N N 4.257 123.106 118.700 0.247 0.000 2.721 23 N HA -0.215 4.524 4.740 -0.002 0.000 0.249 23 N C 1.180 176.774 175.510 0.140 0.000 1.072 23 N CA 1.752 54.941 53.050 0.233 0.000 0.710 23 N CB -1.021 37.646 38.487 0.300 0.000 0.993 23 N HN 1.406 nan 8.380 nan 0.000 0.547 24 G N -2.111 106.740 108.800 0.084 0.000 2.205 24 G HA2 -0.368 3.590 3.960 -0.002 0.000 0.261 24 G HA3 -0.368 3.590 3.960 -0.002 0.000 0.261 24 G C -0.109 174.753 174.900 -0.064 0.000 0.980 24 G CA 0.510 45.599 45.100 -0.017 0.000 0.632 24 G HN 0.701 nan 8.290 nan 0.000 0.533 25 H N 1.416 120.525 119.070 0.064 0.000 2.934 25 H HA 0.515 5.070 4.556 -0.002 0.000 0.273 25 H C 0.572 176.003 175.328 0.171 0.000 1.121 25 H CA 0.183 56.281 56.048 0.084 0.000 1.451 25 H CB 0.608 30.400 29.762 0.049 0.000 1.469 25 H HN 0.259 nan 8.280 nan 0.000 0.476 26 K N 3.820 124.339 120.400 0.198 0.000 2.205 26 K HA 0.373 4.691 4.320 -0.002 0.000 0.279 26 K C -0.856 175.888 176.600 0.240 0.000 1.027 26 K CA -0.455 55.909 56.287 0.127 0.000 0.932 26 K CB 0.808 33.325 32.500 0.028 0.000 1.032 26 K HN 0.463 nan 8.250 nan 0.000 0.466 27 F N -2.086 117.853 119.950 -0.017 0.000 2.693 27 F HA 0.591 5.116 4.527 -0.002 0.000 0.309 27 F C -1.016 174.781 175.800 -0.005 0.000 1.129 27 F CA -1.016 56.973 58.000 -0.018 0.000 0.948 27 F CB 1.395 40.362 39.000 -0.054 0.000 1.315 27 F HN 0.217 nan 8.300 nan 0.000 0.447 28 S N 0.851 116.648 115.700 0.161 0.000 2.548 28 S HA 0.872 5.340 4.470 -0.002 0.000 0.286 28 S C -1.419 173.317 174.600 0.225 0.000 1.098 28 S CA -0.735 57.520 58.200 0.091 0.000 0.930 28 S CB 2.187 65.419 63.200 0.053 0.000 1.070 28 S HN 0.643 nan 8.310 nan 0.000 0.480 29 V N 1.809 121.863 119.914 0.233 0.000 2.760 29 V HA 0.628 4.746 4.120 -0.002 0.000 0.309 29 V C -0.561 175.662 176.094 0.216 0.000 1.077 29 V CA -0.639 61.845 62.300 0.305 0.000 0.910 29 V CB 2.278 34.383 31.823 0.470 0.000 1.008 29 V HN 0.827 nan 8.190 nan 0.000 0.424 30 S N 1.801 117.608 115.700 0.179 0.000 2.473 30 S HA 0.849 5.317 4.470 -0.002 0.000 0.307 30 S C 0.105 174.724 174.600 0.031 0.000 1.094 30 S CA -0.449 57.806 58.200 0.090 0.000 1.070 30 S CB 1.826 65.055 63.200 0.049 0.000 1.019 30 S HN 1.160 nan 8.310 nan 0.000 0.480 31 G N 1.686 110.439 108.800 -0.077 0.000 2.524 31 G HA2 0.706 4.665 3.960 -0.002 0.000 0.310 31 G HA3 0.706 4.665 3.960 -0.002 0.000 0.310 31 G C -1.434 173.236 174.900 -0.383 0.000 1.279 31 G CA -0.634 44.196 45.100 -0.450 0.000 0.974 31 G HN 0.586 nan 8.290 nan 0.000 0.484 32 E N -0.412 119.520 120.200 -0.447 0.000 2.367 32 E HA 0.739 5.087 4.350 -0.002 0.000 0.273 32 E C 0.024 176.426 176.600 -0.331 0.000 0.903 32 E CA -0.695 55.527 56.400 -0.297 0.000 0.764 32 E CB 2.764 32.343 29.700 -0.201 0.000 1.252 32 E HN 0.946 nan 8.360 nan 0.000 0.446 33 G N 1.080 109.730 108.800 -0.249 0.000 2.452 33 G HA2 0.260 4.218 3.960 -0.002 0.000 0.224 33 G HA3 0.260 4.218 3.960 -0.002 0.000 0.224 33 G C -1.684 173.092 174.900 -0.206 0.000 1.208 33 G CA -0.474 44.486 45.100 -0.234 0.000 0.946 33 G HN 0.608 nan 8.290 nan 0.000 0.481 34 E N -1.145 118.913 120.200 -0.236 0.000 2.390 34 E HA 0.600 4.949 4.350 -0.002 0.000 0.280 34 E C -0.551 175.827 176.600 -0.370 0.000 0.992 34 E CA -0.757 55.496 56.400 -0.245 0.000 0.790 34 E CB 1.739 31.360 29.700 -0.133 0.000 1.248 34 E HN 1.296 nan 8.360 nan 0.000 0.447 35 G N 0.558 109.043 108.800 -0.526 0.000 2.482 35 G HA2 0.484 4.443 3.960 -0.002 0.000 0.317 35 G HA3 0.484 4.443 3.960 -0.002 0.000 0.317 35 G C -1.463 173.418 174.900 -0.033 0.000 1.241 35 G CA -0.466 44.214 45.100 -0.699 0.000 0.967 35 G HN 0.442 nan 8.290 nan 0.000 0.482 36 D N 1.112 121.610 120.400 0.164 0.000 2.363 36 D HA 0.438 5.077 4.640 -0.002 0.000 0.258 36 D C 1.185 177.708 176.300 0.372 0.000 1.259 36 D CA -0.105 54.086 54.000 0.317 0.000 0.921 36 D CB 1.213 42.186 40.800 0.288 0.000 1.201 36 D HN 0.364 nan 8.370 nan 0.000 0.524 37 A N 1.992 125.093 122.820 0.469 0.000 2.024 37 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 37 A C 1.990 179.664 177.584 0.151 0.000 1.164 37 A CA 1.672 53.905 52.037 0.327 0.000 0.643 37 A CB -0.388 18.761 19.000 0.248 0.000 0.806 37 A HN 0.519 nan 8.150 nan 0.000 0.451 38 T N -1.307 113.274 114.554 0.045 0.000 2.803 38 T HA -0.156 4.193 4.350 -0.002 0.000 0.269 38 T C 0.943 175.374 174.700 -0.448 0.000 1.052 38 T CA 1.794 63.735 62.100 -0.266 0.000 1.136 38 T CB -0.383 68.188 68.868 -0.494 0.000 0.864 38 T HN 0.690 nan 8.240 nan 0.000 0.467 39 Y N -0.378 120.021 120.300 0.165 0.000 2.531 39 Y HA 0.460 5.009 4.550 -0.002 0.000 0.249 39 Y C 1.707 177.741 175.900 0.222 0.000 1.168 39 Y CA -0.727 57.479 58.100 0.176 0.000 1.226 39 Y CB -0.049 38.521 38.460 0.184 0.000 1.177 39 Y HN 0.197 nan 8.280 nan 0.000 0.527 40 G N 1.368 110.328 108.800 0.267 0.000 2.258 40 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.274 40 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.274 40 G C 0.262 175.291 174.900 0.214 0.000 1.021 40 G CA 0.520 45.762 45.100 0.236 0.000 0.798 40 G HN 0.373 nan 8.290 nan 0.000 0.507 41 K N -0.194 120.317 120.400 0.186 0.000 2.183 41 K HA 0.707 5.026 4.320 -0.002 0.000 0.274 41 K C -0.041 176.464 176.600 -0.159 0.000 1.009 41 K CA -0.777 55.457 56.287 -0.090 0.000 0.888 41 K CB 0.470 32.977 32.500 0.010 0.000 1.078 41 K HN 0.179 nan 8.250 nan 0.000 0.459 42 L N 2.986 124.031 121.223 -0.296 0.000 2.386 42 L HA 0.434 4.773 4.340 -0.002 0.000 0.271 42 L C -0.839 175.864 176.870 -0.277 0.000 0.993 42 L CA -0.722 53.956 54.840 -0.271 0.000 0.819 42 L CB 2.516 44.464 42.059 -0.185 0.000 1.294 42 L HN 0.695 nan 8.230 nan 0.000 0.414 43 T N 4.184 118.590 114.554 -0.247 0.000 2.881 43 T HA 0.722 5.071 4.350 -0.002 0.000 0.291 43 T C -0.614 173.952 174.700 -0.224 0.000 0.990 43 T CA -0.424 61.553 62.100 -0.205 0.000 0.976 43 T CB 1.438 70.203 68.868 -0.173 0.000 0.970 43 T HN 0.256 nan 8.240 nan 0.000 0.438 44 L N 2.131 123.218 121.223 -0.227 0.000 2.465 44 L HA 0.669 5.007 4.340 -0.002 0.000 0.257 44 L C -0.717 175.898 176.870 -0.425 0.000 0.988 44 L CA -0.962 53.647 54.840 -0.385 0.000 0.827 44 L CB 2.792 44.584 42.059 -0.445 0.000 1.397 44 L HN 0.412 nan 8.230 nan 0.000 0.410 45 K N 1.498 121.550 120.400 -0.579 0.000 2.471 45 K HA 0.627 4.946 4.320 -0.002 0.000 0.252 45 K C -1.842 174.375 176.600 -0.639 0.000 0.938 45 K CA -0.410 55.625 56.287 -0.419 0.000 0.796 45 K CB 1.291 33.657 32.500 -0.223 0.000 1.161 45 K HN 0.304 nan 8.250 nan 0.000 0.425 46 F N 4.236 124.058 119.950 -0.215 0.000 2.450 46 F HA 0.528 5.054 4.527 -0.002 0.000 0.332 46 F C 0.098 175.852 175.800 -0.077 0.000 1.093 46 F CA -0.815 57.055 58.000 -0.216 0.000 1.003 46 F CB 1.352 40.142 39.000 -0.349 0.000 1.151 46 F HN 0.242 nan 8.300 nan 0.000 0.474 47 I N 2.084 122.796 120.570 0.237 0.000 2.465 47 I HA 0.253 4.422 4.170 -0.002 0.000 0.291 47 I C -0.892 175.487 176.117 0.436 0.000 1.014 47 I CA -0.729 60.757 61.300 0.309 0.000 1.093 47 I CB 1.872 39.962 38.000 0.151 0.000 1.267 47 I HN 0.576 nan 8.210 nan 0.000 0.431 48 C N 5.038 124.655 119.300 0.529 0.000 2.442 48 C HA 0.215 4.674 4.460 -0.002 0.000 0.362 48 C C 1.797 176.932 174.990 0.241 0.000 1.242 48 C CA -0.091 59.150 59.018 0.372 0.000 1.741 48 C CB -0.794 27.101 27.740 0.259 0.000 2.378 48 C HN 0.963 nan 8.230 nan 0.000 0.549 49 T N 0.717 115.390 114.554 0.197 0.000 3.129 49 T HA -0.012 4.336 4.350 -0.002 0.000 0.251 49 T C 0.970 175.736 174.700 0.110 0.000 1.117 49 T CA 0.982 63.163 62.100 0.134 0.000 1.034 49 T CB -0.421 68.510 68.868 0.105 0.000 0.968 49 T HN 0.845 nan 8.240 nan 0.000 0.526 50 T N -1.695 112.934 114.554 0.126 0.000 3.215 50 T HA 0.635 4.984 4.350 -0.002 0.000 0.271 50 T C 1.107 175.860 174.700 0.090 0.000 1.012 50 T CA -0.077 62.085 62.100 0.102 0.000 0.899 50 T CB 0.010 68.949 68.868 0.118 0.000 1.089 50 T HN 0.865 nan 8.240 nan 0.000 0.552 51 G N 1.500 110.353 108.800 0.089 0.000 2.445 51 G HA2 -0.059 3.899 3.960 -0.002 0.000 0.212 51 G HA3 -0.059 3.899 3.960 -0.002 0.000 0.212 51 G C -0.750 174.188 174.900 0.062 0.000 1.217 51 G CA -0.676 44.464 45.100 0.068 0.000 1.002 51 G HN 0.492 nan 8.290 nan 0.000 0.574 52 K N -0.588 119.827 120.400 0.024 0.000 2.270 52 K HA 0.570 4.889 4.320 -0.002 0.000 0.276 52 K C 0.425 176.965 176.600 -0.100 0.000 1.023 52 K CA -0.251 56.027 56.287 -0.016 0.000 0.955 52 K CB 1.277 33.752 32.500 -0.043 0.000 0.975 52 K HN 1.016 nan 8.250 nan 0.000 0.471 53 L N 5.337 126.436 121.223 -0.206 0.000 2.410 53 L HA 0.248 4.586 4.340 -0.002 0.000 0.273 53 L C -1.349 175.267 176.870 -0.424 0.000 1.144 53 L CA -1.353 53.188 54.840 -0.499 0.000 0.863 53 L CB 0.984 42.483 42.059 -0.932 0.000 1.140 53 L HN 0.518 nan 8.230 nan 0.000 0.463 54 P HA 0.003 nan 4.420 nan 0.000 0.245 54 P C -0.309 176.642 177.300 -0.581 0.000 1.212 54 P CA 0.475 63.325 63.100 -0.417 0.000 0.774 54 P CB 0.039 31.479 31.700 -0.434 0.000 0.999 55 V N -4.906 114.566 119.914 -0.736 0.000 3.074 55 V HA 0.736 4.855 4.120 -0.002 0.000 0.314 55 V C -3.172 172.555 176.094 -0.611 0.000 1.117 55 V CA -3.319 58.523 62.300 -0.764 0.000 1.014 55 V CB 1.543 32.976 31.823 -0.649 0.000 1.057 55 V HN -0.339 nan 8.190 nan 0.000 0.438 56 P HA 0.261 nan 4.420 nan 0.000 0.275 56 P C -0.123 177.107 177.300 -0.116 0.000 1.227 56 P CA 0.081 63.065 63.100 -0.194 0.000 0.781 56 P CB 0.505 32.117 31.700 -0.147 0.000 0.906 57 W N 3.864 125.195 121.300 0.052 0.000 2.321 57 W HA -0.151 4.507 4.660 -0.002 0.000 0.306 57 W C -0.667 175.882 176.519 0.050 0.000 1.217 57 W CA 1.412 58.817 57.345 0.100 0.000 1.257 57 W CB -2.343 27.284 29.460 0.278 0.000 1.145 57 W HN 0.536 nan 8.180 nan 0.000 0.509 58 P HA -0.194 nan 4.420 nan 0.000 0.219 58 P C 1.591 179.020 177.300 0.214 0.000 1.146 58 P CA 2.726 65.994 63.100 0.280 0.000 0.808 58 P CB -0.571 31.270 31.700 0.235 0.000 0.779 59 T N -3.630 110.896 114.554 -0.048 0.000 3.051 59 T HA -0.055 4.293 4.350 -0.002 0.000 0.269 59 T C 1.459 176.317 174.700 0.264 0.000 1.127 59 T CA 0.923 63.059 62.100 0.061 0.000 1.107 59 T CB -0.956 67.897 68.868 -0.025 0.000 0.898 59 T HN 0.090 nan 8.240 nan 0.000 0.517 60 L N 0.005 121.246 121.223 0.030 0.000 2.616 60 L HA 0.259 4.597 4.340 -0.002 0.000 0.229 60 L C 2.479 179.076 176.870 -0.456 0.000 1.110 60 L CA -0.118 54.516 54.840 -0.344 0.000 0.884 60 L CB -0.011 41.578 42.059 -0.785 0.000 1.115 60 L HN 0.112 nan 8.230 nan 0.000 0.481 61 V N 0.714 120.589 119.914 -0.066 0.000 2.252 61 V HA -0.340 3.779 4.120 -0.002 0.000 0.249 61 V C 2.782 178.892 176.094 0.026 0.000 1.056 61 V CA 2.811 65.082 62.300 -0.047 0.000 1.022 61 V CB -0.941 30.741 31.823 -0.236 0.000 0.641 61 V HN 0.673 nan 8.190 nan 0.000 0.445 62 T N -3.253 111.408 114.554 0.177 0.000 2.833 62 T HA -0.202 4.146 4.350 -0.002 0.000 0.269 62 T C 1.735 176.560 174.700 0.208 0.000 1.054 62 T CA 1.940 64.191 62.100 0.253 0.000 1.135 62 T CB -0.648 68.499 68.868 0.465 0.000 0.869 62 T HN 0.473 nan 8.240 nan 0.000 0.466 63 T N 1.429 116.040 114.554 0.096 0.000 2.770 63 T HA 0.184 4.532 4.350 -0.002 0.000 0.263 63 T C 0.537 175.307 174.700 0.117 0.000 1.039 63 T CA 0.489 62.617 62.100 0.046 0.000 1.142 63 T CB -0.402 68.397 68.868 -0.115 0.000 0.868 63 T HN 0.280 nan 8.240 nan 0.000 0.435 69 Q N 0.445 120.172 119.800 -0.120 0.000 2.508 69 Q HA -0.103 4.235 4.340 -0.002 0.000 0.214 69 Q C 2.080 177.798 176.000 -0.469 0.000 0.979 69 Q CA 1.903 57.385 55.803 -0.535 0.000 0.911 69 Q CB -0.156 27.840 28.738 -1.238 0.000 0.969 69 Q HN 1.125 nan 8.270 nan 0.000 0.504 70 C N -1.594 117.561 119.300 -0.242 0.000 2.449 70 C HA 0.007 4.465 4.460 -0.002 0.000 0.283 70 C C 1.526 176.077 174.990 -0.731 0.000 1.453 70 C CA -0.330 58.436 59.018 -0.419 0.000 1.779 70 C CB -1.300 26.139 27.740 -0.501 0.000 1.779 70 C HN 0.248 nan 8.230 nan 0.000 0.546 71 F N 2.035 121.911 119.950 -0.122 0.000 2.732 71 F HA 0.232 4.758 4.527 -0.002 0.000 0.303 71 F C 1.514 177.319 175.800 0.008 0.000 1.110 71 F CA -0.103 57.881 58.000 -0.026 0.000 1.355 71 F CB -0.454 38.575 39.000 0.047 0.000 1.081 71 F HN 0.050 nan 8.300 nan 0.000 0.565 72 S N 0.625 116.385 115.700 0.101 0.000 2.579 72 S HA 0.165 4.634 4.470 -0.002 0.000 0.275 72 S C 0.443 175.138 174.600 0.159 0.000 1.345 72 S CA -0.632 57.638 58.200 0.116 0.000 1.031 72 S CB 0.727 63.990 63.200 0.106 0.000 0.892 72 S HN 0.278 nan 8.310 nan 0.000 0.529 73 R N 1.581 122.137 120.500 0.093 0.000 2.196 73 R HA 0.223 4.562 4.340 -0.002 0.000 0.340 73 R C -1.703 174.605 176.300 0.013 0.000 1.043 73 R CA -0.218 55.935 56.100 0.089 0.000 0.883 73 R CB 0.112 30.460 30.300 0.079 0.000 1.078 73 R HN 0.576 nan 8.270 nan 0.000 0.462 74 Y N 6.174 126.470 120.300 -0.008 0.000 2.335 74 Y HA 0.319 4.868 4.550 -0.002 0.000 0.339 74 Y C -1.797 174.058 175.900 -0.076 0.000 0.987 74 Y CA -2.334 55.742 58.100 -0.040 0.000 1.140 74 Y CB 1.497 39.928 38.460 -0.048 0.000 1.173 74 Y HN 0.610 nan 8.280 nan 0.000 0.486 75 P HA -0.077 nan 4.420 nan 0.000 0.267 75 P C 0.467 177.728 177.300 -0.065 0.000 1.201 75 P CA 0.351 63.407 63.100 -0.073 0.000 0.775 75 P CB 0.839 32.386 31.700 -0.255 0.000 0.854 76 D N 0.990 121.402 120.400 0.020 0.000 2.133 76 D HA -0.264 4.374 4.640 -0.002 0.000 0.195 76 D C 1.535 177.858 176.300 0.038 0.000 0.997 76 D CA 1.267 55.290 54.000 0.037 0.000 0.840 76 D CB -0.206 40.632 40.800 0.064 0.000 0.947 76 D HN 0.567 nan 8.370 nan 0.000 0.452 77 H N -0.592 118.511 119.070 0.056 0.000 2.545 77 H HA -0.029 4.526 4.556 -0.002 0.000 0.282 77 H C 1.206 176.591 175.328 0.094 0.000 1.020 77 H CA 0.702 56.785 56.048 0.059 0.000 1.243 77 H CB -0.299 29.496 29.762 0.054 0.000 1.377 77 H HN 0.347 nan 8.280 nan 0.000 0.581 78 M N -0.031 119.424 119.600 -0.241 0.000 2.313 78 M HA 0.120 4.599 4.480 -0.002 0.000 0.273 78 M C 1.326 177.662 176.300 0.060 0.000 1.049 78 M CA -0.246 55.047 55.300 -0.012 0.000 1.004 78 M CB 0.708 33.250 32.600 -0.097 0.000 1.461 78 M HN -0.079 nan 8.290 nan 0.000 0.514 79 K N 1.702 122.089 120.400 -0.022 0.000 2.113 79 K HA -0.160 4.158 4.320 -0.002 0.000 0.208 79 K C 1.855 178.334 176.600 -0.201 0.000 1.047 79 K CA 1.465 57.696 56.287 -0.092 0.000 0.928 79 K CB -0.354 32.106 32.500 -0.066 0.000 0.716 79 K HN 0.458 nan 8.250 nan 0.000 0.446 80 R N -0.556 119.797 120.500 -0.246 0.000 2.293 80 R HA -0.087 4.252 4.340 -0.002 0.000 0.219 80 R C 0.640 176.640 176.300 -0.500 0.000 1.091 80 R CA 1.344 57.225 56.100 -0.365 0.000 1.004 80 R CB -0.406 29.669 30.300 -0.376 0.000 0.865 80 R HN 0.321 nan 8.270 nan 0.000 0.469 81 H N 0.111 119.083 119.070 -0.163 0.000 2.529 81 H HA 0.111 4.666 4.556 -0.002 0.000 0.277 81 H C -0.328 174.815 175.328 -0.308 0.000 1.004 81 H CA -0.236 55.702 56.048 -0.183 0.000 1.167 81 H CB 0.248 29.861 29.762 -0.249 0.000 1.445 81 H HN 0.186 nan 8.280 nan 0.000 0.554 82 D N 1.057 121.168 120.400 -0.482 0.000 2.517 82 D HA -0.065 4.574 4.640 -0.002 0.000 0.220 82 D C 1.066 177.120 176.300 -0.410 0.000 1.158 82 D CA -0.423 53.091 54.000 -0.810 0.000 0.992 82 D CB -0.499 39.717 40.800 -0.973 0.000 1.058 82 D HN 0.146 nan 8.370 nan 0.000 0.516 83 F N 3.019 122.676 119.950 -0.489 0.000 2.134 83 F HA -0.172 4.354 4.527 -0.002 0.000 0.299 83 F C 1.212 176.755 175.800 -0.428 0.000 1.097 83 F CA 1.333 59.049 58.000 -0.472 0.000 1.264 83 F CB -0.220 38.404 39.000 -0.626 0.000 1.001 83 F HN 0.156 nan 8.300 nan 0.000 0.479 84 F N 1.209 121.049 119.950 -0.182 0.000 2.065 84 F HA -0.186 4.339 4.527 -0.002 0.000 0.298 84 F C 2.446 178.111 175.800 -0.225 0.000 1.112 84 F CA 1.904 59.760 58.000 -0.239 0.000 1.212 84 F CB -1.180 37.781 39.000 -0.066 0.000 0.975 84 F HN -0.138 nan 8.300 nan 0.000 0.476 85 K N 0.228 120.543 120.400 -0.141 0.000 2.155 85 K HA -0.103 4.215 4.320 -0.002 0.000 0.203 85 K C 2.308 178.875 176.600 -0.055 0.000 1.052 85 K CA 1.339 57.529 56.287 -0.162 0.000 0.948 85 K CB -0.374 31.956 32.500 -0.283 0.000 0.728 85 K HN 0.350 nan 8.250 nan 0.000 0.448 86 S N 0.911 116.492 115.700 -0.198 0.000 2.399 86 S HA -0.100 4.368 4.470 -0.002 0.000 0.231 86 S C 2.101 176.593 174.600 -0.179 0.000 1.022 86 S CA 0.992 59.080 58.200 -0.186 0.000 0.983 86 S CB -0.138 62.921 63.200 -0.234 0.000 0.803 86 S HN 0.259 nan 8.310 nan 0.000 0.480 87 A N 1.112 123.768 122.820 -0.274 0.000 2.209 87 A HA 0.351 4.670 4.320 -0.002 0.000 0.212 87 A C 1.002 178.598 177.584 0.020 0.000 1.158 87 A CA 0.298 52.234 52.037 -0.169 0.000 0.742 87 A CB -0.412 18.447 19.000 -0.235 0.000 0.790 87 A HN 0.504 nan 8.150 nan 0.000 0.472 88 M N -0.257 119.402 119.600 0.098 0.000 2.342 88 M HA 0.247 4.726 4.480 -0.002 0.000 0.332 88 M C -1.816 174.540 176.300 0.094 0.000 1.166 88 M CA -2.554 52.866 55.300 0.199 0.000 1.086 88 M CB 0.371 33.243 32.600 0.453 0.000 1.541 88 M HN -0.079 nan 8.290 nan 0.000 0.462 89 P HA 0.007 nan 4.420 nan 0.000 0.240 89 P C 0.437 177.838 177.300 0.168 0.000 1.190 89 P CA 0.902 64.107 63.100 0.175 0.000 0.781 89 P CB 0.255 31.961 31.700 0.009 0.000 0.931 90 E N 0.544 120.798 120.200 0.090 0.000 2.118 90 E HA 0.081 4.429 4.350 -0.002 0.000 0.195 90 E C 1.441 178.078 176.600 0.062 0.000 0.992 90 E CA 1.378 57.819 56.400 0.067 0.000 0.804 90 E CB -0.843 28.885 29.700 0.048 0.000 0.741 90 E HN 0.327 nan 8.360 nan 0.000 0.458 91 G N -0.659 108.181 108.800 0.066 0.000 2.610 91 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.304 91 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.304 91 G C -1.080 173.874 174.900 0.090 0.000 1.309 91 G CA -0.523 44.577 45.100 -0.000 0.000 0.906 91 G HN 0.315 nan 8.290 nan 0.000 0.521 92 Y N -3.279 117.088 120.300 0.112 0.000 2.588 92 Y HA 0.767 5.316 4.550 -0.002 0.000 0.343 92 Y C -0.149 175.856 175.900 0.175 0.000 1.065 92 Y CA -1.580 56.621 58.100 0.169 0.000 1.038 92 Y CB 1.071 39.698 38.460 0.279 0.000 1.297 92 Y HN 0.727 nan 8.280 nan 0.000 0.467 93 V N 2.562 122.718 119.914 0.402 0.000 2.509 93 V HA 0.360 4.478 4.120 -0.002 0.000 0.284 93 V C -0.511 175.815 176.094 0.386 0.000 1.047 93 V CA -0.396 62.080 62.300 0.293 0.000 0.952 93 V CB 1.312 33.253 31.823 0.196 0.000 0.988 93 V HN 0.841 nan 8.190 nan 0.000 0.469 94 Q N 3.773 123.772 119.800 0.332 0.000 2.325 94 Q HA 0.508 4.847 4.340 -0.002 0.000 0.270 94 Q C -1.003 175.121 176.000 0.207 0.000 1.020 94 Q CA -0.489 55.506 55.803 0.320 0.000 0.785 94 Q CB 1.640 30.619 28.738 0.402 0.000 1.259 94 Q HN 0.817 nan 8.270 nan 0.000 0.452 95 E N 3.041 123.342 120.200 0.168 0.000 2.256 95 E HA 0.618 4.966 4.350 -0.002 0.000 0.267 95 E C -0.952 175.720 176.600 0.121 0.000 0.892 95 E CA -0.964 55.511 56.400 0.124 0.000 0.775 95 E CB 2.249 32.007 29.700 0.096 0.000 1.207 95 E HN 0.425 nan 8.360 nan 0.000 0.420 96 R N 0.520 121.075 120.500 0.091 0.000 2.799 96 R HA 0.539 4.878 4.340 -0.002 0.000 0.270 96 R C -1.154 175.144 176.300 -0.003 0.000 1.010 96 R CA -0.837 55.305 56.100 0.071 0.000 0.916 96 R CB 2.520 32.865 30.300 0.074 0.000 1.228 96 R HN 0.428 nan 8.270 nan 0.000 0.469 97 T N 1.984 116.507 114.554 -0.052 0.000 2.841 97 T HA 0.533 4.881 4.350 -0.002 0.000 0.285 97 T C -0.325 174.168 174.700 -0.345 0.000 0.991 97 T CA -0.469 61.478 62.100 -0.255 0.000 0.966 97 T CB 1.056 69.696 68.868 -0.379 0.000 0.962 97 T HN 0.306 nan 8.240 nan 0.000 0.438 98 I N 3.689 123.973 120.570 -0.478 0.000 2.411 98 I HA 0.392 4.561 4.170 -0.002 0.000 0.284 98 I C -1.018 174.718 176.117 -0.634 0.000 1.012 98 I CA -0.714 60.219 61.300 -0.612 0.000 1.119 98 I CB 1.010 38.589 38.000 -0.703 0.000 1.261 98 I HN 0.542 nan 8.210 nan 0.000 0.448 99 F N 6.065 125.806 119.950 -0.348 0.000 2.391 99 F HA 0.390 4.916 4.527 -0.002 0.000 0.359 99 F C -0.035 175.551 175.800 -0.356 0.000 1.122 99 F CA -0.436 57.414 58.000 -0.251 0.000 1.120 99 F CB 0.482 39.397 39.000 -0.142 0.000 1.142 99 F HN 0.219 nan 8.300 nan 0.000 0.483 100 F N 2.892 122.829 119.950 -0.022 0.000 2.421 100 F HA 0.254 4.779 4.527 -0.002 0.000 0.358 100 F C 0.614 176.412 175.800 -0.003 0.000 1.115 100 F CA -0.908 57.088 58.000 -0.006 0.000 1.160 100 F CB 0.737 39.740 39.000 0.004 0.000 1.123 100 F HN 0.302 nan 8.300 nan 0.000 0.508 101 K N 3.930 124.407 120.400 0.127 0.000 2.511 101 K HA -0.048 4.271 4.320 -0.002 0.000 0.280 101 K C 0.286 176.927 176.600 0.067 0.000 1.008 101 K CA 0.487 56.815 56.287 0.069 0.000 1.050 101 K CB 0.002 32.527 32.500 0.042 0.000 0.889 101 K HN 0.690 nan 8.250 nan 0.000 0.484 102 D N 1.652 122.069 120.400 0.028 0.000 2.945 102 D HA -0.214 4.425 4.640 -0.002 0.000 0.225 102 D C -0.388 175.917 176.300 0.008 0.000 1.158 102 D CA 1.438 55.447 54.000 0.014 0.000 0.805 102 D CB -0.641 40.171 40.800 0.020 0.000 1.098 102 D HN 0.747 nan 8.370 nan 0.000 0.426 103 D N -1.925 118.469 120.400 -0.009 0.000 3.309 103 D HA 0.506 5.145 4.640 -0.002 0.000 0.335 103 D C 0.514 176.629 176.300 -0.310 0.000 1.393 103 D CA 0.301 54.248 54.000 -0.089 0.000 0.963 103 D CB 0.548 41.364 40.800 0.026 0.000 1.431 103 D HN 0.000 nan 8.370 nan 0.000 0.583 104 G N -0.775 107.465 108.800 -0.932 0.000 2.535 104 G HA2 0.497 4.456 3.960 -0.002 0.000 0.282 104 G HA3 0.497 4.456 3.960 -0.002 0.000 0.282 104 G C -0.497 173.840 174.900 -0.938 0.000 1.350 104 G CA -0.257 43.926 45.100 -1.530 0.000 1.039 104 G HN 0.670 nan 8.290 nan 0.000 0.509 105 N N -2.762 115.594 118.700 -0.574 0.000 2.242 105 N HA 0.474 5.213 4.740 -0.002 0.000 0.292 105 N C -1.826 173.849 175.510 0.276 0.000 1.125 105 N CA -0.822 52.173 53.050 -0.092 0.000 0.783 105 N CB 1.725 40.030 38.487 -0.304 0.000 1.558 105 N HN 0.317 nan 8.380 nan 0.000 0.472 106 Y N 0.236 120.655 120.300 0.199 0.000 2.387 106 Y HA 0.527 5.076 4.550 -0.002 0.000 0.336 106 Y C 0.042 175.912 175.900 -0.051 0.000 1.067 106 Y CA -1.036 57.153 58.100 0.148 0.000 1.114 106 Y CB 1.685 40.245 38.460 0.166 0.000 1.208 106 Y HN 0.438 nan 8.280 nan 0.000 0.458 107 K N 1.703 122.178 120.400 0.124 0.000 2.397 107 K HA 0.578 4.897 4.320 -0.002 0.000 0.253 107 K C -0.816 175.800 176.600 0.026 0.000 0.932 107 K CA -0.659 55.640 56.287 0.020 0.000 0.795 107 K CB 1.998 34.494 32.500 -0.006 0.000 1.159 107 K HN 0.786 nan 8.250 nan 0.000 0.424 108 T N -0.237 114.332 114.554 0.025 0.000 2.906 108 T HA 0.530 4.879 4.350 -0.002 0.000 0.295 108 T C -0.675 174.052 174.700 0.045 0.000 1.061 108 T CA -1.020 61.094 62.100 0.023 0.000 1.000 108 T CB 2.068 70.957 68.868 0.035 0.000 1.103 108 T HN 0.538 nan 8.240 nan 0.000 0.486 109 R N 1.015 121.541 120.500 0.043 0.000 2.502 109 R HA 0.695 5.034 4.340 -0.002 0.000 0.298 109 R C -1.486 174.855 176.300 0.070 0.000 1.018 109 R CA -0.540 55.597 56.100 0.063 0.000 0.899 109 R CB 1.497 31.825 30.300 0.048 0.000 1.181 109 R HN 1.030 nan 8.270 nan 0.000 0.444 110 A N 3.466 126.346 122.820 0.101 0.000 2.479 110 A HA 0.630 4.948 4.320 -0.002 0.000 0.296 110 A C -1.247 176.398 177.584 0.101 0.000 1.121 110 A CA -0.730 51.368 52.037 0.102 0.000 0.743 110 A CB 1.821 20.901 19.000 0.134 0.000 1.323 110 A HN 0.730 nan 8.150 nan 0.000 0.415 111 E N 0.282 120.519 120.200 0.061 0.000 2.234 111 E HA 0.517 4.866 4.350 -0.002 0.000 0.266 111 E C -1.600 174.969 176.600 -0.053 0.000 0.877 111 E CA -0.698 55.714 56.400 0.021 0.000 0.758 111 E CB 2.380 32.094 29.700 0.022 0.000 1.170 111 E HN 0.327 nan 8.360 nan 0.000 0.415 112 V N 4.229 124.021 119.914 -0.203 0.000 2.378 112 V HA 0.441 4.560 4.120 -0.002 0.000 0.288 112 V C -0.159 175.735 176.094 -0.334 0.000 1.016 112 V CA -0.516 61.585 62.300 -0.332 0.000 0.840 112 V CB 0.939 32.363 31.823 -0.664 0.000 0.994 112 V HN 0.672 nan 8.190 nan 0.000 0.431 113 K N 3.310 123.587 120.400 -0.205 0.000 2.617 113 K HA 0.592 4.911 4.320 -0.002 0.000 0.293 113 K C -1.583 174.930 176.600 -0.144 0.000 1.034 113 K CA -0.927 55.286 56.287 -0.122 0.000 0.884 113 K CB 1.524 34.005 32.500 -0.031 0.000 1.541 113 K HN 0.199 nan 8.250 nan 0.000 0.409 114 F N 1.288 121.225 119.950 -0.021 0.000 2.389 114 F HA 0.239 4.764 4.527 -0.003 0.000 0.337 114 F C 0.438 176.227 175.800 -0.017 0.000 1.112 114 F CA 0.047 58.034 58.000 -0.023 0.000 1.192 114 F CB 1.143 40.111 39.000 -0.052 0.000 1.185 114 F HN 0.316 nan 8.300 nan 0.000 0.552 115 E N 2.742 123.040 120.200 0.164 0.000 2.346 115 E HA 0.367 4.716 4.350 -0.002 0.000 0.239 115 E C 0.640 177.313 176.600 0.121 0.000 0.943 115 E CA 0.019 56.481 56.400 0.103 0.000 0.751 115 E CB 1.016 30.746 29.700 0.049 0.000 1.241 115 E HN 0.838 nan 8.360 nan 0.000 0.423 116 G N 4.273 113.137 108.800 0.107 0.000 2.531 116 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.274 116 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.274 116 G C 0.480 175.449 174.900 0.116 0.000 1.159 116 G CA 0.285 45.426 45.100 0.069 0.000 0.969 116 G HN 0.480 nan 8.290 nan 0.000 0.554 117 D N 1.173 121.636 120.400 0.104 0.000 2.349 117 D HA 0.222 4.861 4.640 -0.002 0.000 0.215 117 D C 1.147 177.619 176.300 0.287 0.000 1.016 117 D CA 1.173 55.252 54.000 0.131 0.000 0.870 117 D CB 0.077 40.911 40.800 0.056 0.000 0.917 117 D HN 0.346 nan 8.370 nan 0.000 0.524 118 T N 1.770 116.461 114.554 0.228 0.000 2.806 118 T HA 0.220 4.568 4.350 -0.002 0.000 0.290 118 T C -0.007 174.679 174.700 -0.023 0.000 0.966 118 T CA -0.573 61.594 62.100 0.112 0.000 1.060 118 T CB 1.671 70.565 68.868 0.044 0.000 0.927 118 T HN -0.083 nan 8.240 nan 0.000 0.485 119 L N 5.647 126.750 121.223 -0.200 0.000 2.265 119 L HA 0.535 4.874 4.340 -0.002 0.000 0.288 119 L C -0.901 175.866 176.870 -0.172 0.000 1.058 119 L CA -0.297 54.242 54.840 -0.502 0.000 0.809 119 L CB 0.695 42.556 42.059 -0.330 0.000 1.179 119 L HN 0.378 nan 8.230 nan 0.000 0.429 120 V N 5.266 125.077 119.914 -0.172 0.000 2.459 120 V HA 0.402 4.520 4.120 -0.002 0.000 0.295 120 V C -0.154 175.914 176.094 -0.044 0.000 1.029 120 V CA -0.836 61.423 62.300 -0.067 0.000 0.874 120 V CB 1.914 33.710 31.823 -0.044 0.000 0.985 120 V HN 0.798 nan 8.190 nan 0.000 0.438 121 N N 3.978 122.690 118.700 0.019 0.000 2.524 121 N HA 0.422 5.160 4.740 -0.002 0.000 0.261 121 N C -0.730 174.828 175.510 0.080 0.000 0.998 121 N CA -0.553 52.531 53.050 0.056 0.000 0.915 121 N CB 1.070 39.635 38.487 0.129 0.000 1.187 121 N HN 0.591 nan 8.380 nan 0.000 0.507 122 R N 3.076 123.612 120.500 0.059 0.000 2.295 122 R HA 0.593 4.932 4.340 -0.002 0.000 0.324 122 R C -0.539 175.803 176.300 0.071 0.000 0.968 122 R CA -0.493 55.645 56.100 0.062 0.000 0.837 122 R CB 1.182 31.504 30.300 0.037 0.000 1.133 122 R HN 0.505 nan 8.270 nan 0.000 0.450 123 I N 1.057 121.675 120.570 0.081 0.000 2.689 123 I HA 0.306 4.475 4.170 -0.002 0.000 0.299 123 I C -0.254 175.875 176.117 0.020 0.000 1.059 123 I CA -0.704 60.636 61.300 0.068 0.000 1.055 123 I CB 2.295 40.356 38.000 0.103 0.000 1.243 123 I HN 0.325 nan 8.210 nan 0.000 0.425 124 E N 5.320 125.518 120.200 -0.002 0.000 2.176 124 E HA 0.527 4.875 4.350 -0.002 0.000 0.267 124 E C -1.433 175.128 176.600 -0.065 0.000 0.893 124 E CA -0.709 55.663 56.400 -0.046 0.000 0.761 124 E CB 2.959 32.641 29.700 -0.030 0.000 1.133 124 E HN 0.437 nan 8.360 nan 0.000 0.409 125 L N 3.087 124.228 121.223 -0.136 0.000 2.362 125 L HA 0.479 4.817 4.340 -0.002 0.000 0.275 125 L C -1.045 175.731 176.870 -0.156 0.000 0.998 125 L CA -0.726 54.016 54.840 -0.164 0.000 0.820 125 L CB 1.236 43.132 42.059 -0.272 0.000 1.270 125 L HN 0.181 nan 8.230 nan 0.000 0.415 126 K N 3.337 123.696 120.400 -0.068 0.000 2.413 126 K HA 0.737 5.055 4.320 -0.002 0.000 0.257 126 K C -0.743 175.920 176.600 0.105 0.000 0.946 126 K CA -0.355 55.928 56.287 -0.008 0.000 0.823 126 K CB 1.972 34.480 32.500 0.012 0.000 1.109 126 K HN 0.628 nan 8.250 nan 0.000 0.427 127 G N 4.749 113.656 108.800 0.178 0.000 2.461 127 G HA2 0.697 4.655 3.960 -0.002 0.000 0.323 127 G HA3 0.697 4.655 3.960 -0.002 0.000 0.323 127 G C -0.788 174.363 174.900 0.418 0.000 1.229 127 G CA -0.788 44.595 45.100 0.472 0.000 0.941 127 G HN 0.724 nan 8.290 nan 0.000 0.477 128 I N -1.399 119.403 120.570 0.386 0.000 3.074 128 I HA 0.652 4.821 4.170 -0.002 0.000 0.310 128 I C -0.594 175.541 176.117 0.030 0.000 1.153 128 I CA -1.042 60.388 61.300 0.216 0.000 0.993 128 I CB 2.685 40.745 38.000 0.100 0.000 1.237 128 I HN 0.463 nan 8.210 nan 0.000 0.443 129 D N 0.872 121.280 120.400 0.012 0.000 3.041 129 D HA -0.189 4.450 4.640 -0.002 0.000 0.220 129 D C -0.569 175.597 176.300 -0.222 0.000 1.157 129 D CA 1.075 55.014 54.000 -0.102 0.000 0.876 129 D CB -1.383 39.331 40.800 -0.143 0.000 1.107 129 D HN 0.430 nan 8.370 nan 0.000 0.422 130 F N 0.916 120.874 119.950 0.014 0.000 2.382 130 F HA 0.231 4.757 4.527 -0.002 0.000 0.331 130 F C 1.662 177.452 175.800 -0.017 0.000 1.121 130 F CA -0.012 57.973 58.000 -0.026 0.000 1.183 130 F CB 0.692 39.653 39.000 -0.066 0.000 1.207 130 F HN -0.412 nan 8.300 nan 0.000 0.555 131 K N 1.682 122.153 120.400 0.119 0.000 2.297 131 K HA 0.235 4.554 4.320 -0.002 0.000 0.286 131 K C 1.086 177.731 176.600 0.075 0.000 1.053 131 K CA 0.291 56.619 56.287 0.068 0.000 0.940 131 K CB 1.147 33.668 32.500 0.035 0.000 1.019 131 K HN 0.821 nan 8.250 nan 0.000 0.475 132 E N 2.461 122.701 120.200 0.066 0.000 2.171 132 E HA -0.212 4.137 4.350 -0.002 0.000 0.197 132 E C 1.272 177.887 176.600 0.026 0.000 0.997 132 E CA 2.238 58.673 56.400 0.057 0.000 0.810 132 E CB -0.840 28.902 29.700 0.069 0.000 0.738 132 E HN 0.840 nan 8.360 nan 0.000 0.467 133 D N -0.456 119.958 120.400 0.023 0.000 2.538 133 D HA 0.496 5.135 4.640 -0.002 0.000 0.231 133 D C 0.909 177.213 176.300 0.007 0.000 1.229 133 D CA 0.440 54.448 54.000 0.013 0.000 0.828 133 D CB 0.053 40.863 40.800 0.017 0.000 1.035 133 D HN 0.647 nan 8.370 nan 0.000 0.495 134 G N -0.219 108.584 108.800 0.006 0.000 2.553 134 G HA2 0.218 4.176 3.960 -0.002 0.000 0.278 134 G HA3 0.218 4.176 3.960 -0.002 0.000 0.278 134 G C 0.919 175.803 174.900 -0.027 0.000 1.349 134 G CA -0.116 44.987 45.100 0.005 0.000 1.037 134 G HN 0.193 nan 8.290 nan 0.000 0.508 135 N N -0.849 117.837 118.700 -0.024 0.000 2.364 135 N HA -0.091 4.648 4.740 -0.002 0.000 0.183 135 N C 1.982 177.402 175.510 -0.150 0.000 1.022 135 N CA 0.729 53.750 53.050 -0.049 0.000 0.883 135 N CB -0.056 38.427 38.487 -0.007 0.000 0.965 135 N HN 0.371 nan 8.380 nan 0.000 0.438 136 I N 0.561 120.999 120.570 -0.220 0.000 2.405 136 I HA -0.066 4.103 4.170 -0.002 0.000 0.236 136 I C 2.167 177.954 176.117 -0.549 0.000 1.071 136 I CA 0.540 61.574 61.300 -0.442 0.000 1.398 136 I CB -0.495 37.131 38.000 -0.623 0.000 1.162 136 I HN -0.061 nan 8.210 nan 0.000 0.432 137 L N 0.426 121.403 121.223 -0.409 0.000 2.275 137 L HA -0.076 4.263 4.340 -0.002 0.000 0.215 137 L C 2.159 178.895 176.870 -0.224 0.000 1.119 137 L CA 1.186 55.792 54.840 -0.389 0.000 0.790 137 L CB -0.898 41.024 42.059 -0.229 0.000 0.919 137 L HN 0.439 nan 8.230 nan 0.000 0.443 138 G N -2.785 105.931 108.800 -0.140 0.000 2.985 138 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.209 138 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.209 138 G C 0.330 175.278 174.900 0.080 0.000 1.165 138 G CA -0.281 44.818 45.100 -0.002 0.000 0.776 138 G HN 0.567 nan 8.290 nan 0.000 0.541 139 H N -0.177 118.820 119.070 -0.123 0.000 2.672 139 H HA -0.116 4.438 4.556 -0.002 0.000 0.325 139 H C 0.426 175.721 175.328 -0.054 0.000 1.158 139 H CA 1.192 57.178 56.048 -0.102 0.000 1.134 139 H CB -1.127 28.575 29.762 -0.100 0.000 1.553 139 H HN 0.485 nan 8.280 nan 0.000 0.419 140 K N 0.846 121.257 120.400 0.017 0.000 2.440 140 K HA 0.304 4.623 4.320 -0.002 0.000 0.206 140 K C 0.636 177.258 176.600 0.037 0.000 1.025 140 K CA -0.045 56.261 56.287 0.032 0.000 1.135 140 K CB 1.128 33.640 32.500 0.019 0.000 0.856 140 K HN 0.188 nan 8.250 nan 0.000 0.502 141 L N 1.860 123.103 121.223 0.033 0.000 2.307 141 L HA 0.253 4.592 4.340 -0.002 0.000 0.282 141 L C 0.416 177.347 176.870 0.101 0.000 1.051 141 L CA -0.628 54.244 54.840 0.053 0.000 0.804 141 L CB 1.203 43.262 42.059 0.001 0.000 1.197 141 L HN 0.122 nan 8.230 nan 0.000 0.431 142 E N 1.171 121.437 120.200 0.111 0.000 2.404 142 E HA -0.072 4.277 4.350 -0.002 0.000 0.261 142 E C -0.994 175.728 176.600 0.203 0.000 1.074 142 E CA -0.000 56.485 56.400 0.141 0.000 0.917 142 E CB 0.723 30.488 29.700 0.109 0.000 0.965 142 E HN 0.331 nan 8.360 nan 0.000 0.433 143 Y N 4.612 124.969 120.300 0.095 0.000 2.667 143 Y HA 0.094 4.642 4.550 -0.002 0.000 0.340 143 Y C -0.735 175.239 175.900 0.124 0.000 1.303 143 Y CA -0.299 57.871 58.100 0.117 0.000 1.769 143 Y CB -0.780 37.734 38.460 0.090 0.000 1.804 143 Y HN 0.484 nan 8.280 nan 0.000 0.451 144 N N 0.876 119.588 118.700 0.021 0.000 3.277 144 N HA 0.387 5.125 4.740 -0.002 0.000 0.278 144 N C -2.359 173.234 175.510 0.139 0.000 1.544 144 N CA -1.003 52.068 53.050 0.036 0.000 0.869 144 N CB 1.322 39.852 38.487 0.071 0.000 1.584 144 N HN 0.113 nan 8.380 nan 0.000 0.564 145 Y N -0.840 119.464 120.300 0.006 0.000 2.521 145 Y HA 0.479 5.027 4.550 -0.002 0.000 0.332 145 Y C -1.487 174.430 175.900 0.029 0.000 1.121 145 Y CA -0.769 57.354 58.100 0.039 0.000 1.037 145 Y CB 1.821 40.295 38.460 0.024 0.000 1.330 145 Y HN 0.594 nan 8.280 nan 0.000 0.452 146 N N 1.701 120.310 118.700 -0.151 0.000 2.492 146 N HA 0.376 5.115 4.740 -0.002 0.000 0.289 146 N C -0.806 174.748 175.510 0.073 0.000 1.133 146 N CA -0.414 52.616 53.050 -0.032 0.000 0.961 146 N CB 1.766 40.185 38.487 -0.114 0.000 1.186 146 N HN 0.502 nan 8.380 nan 0.000 0.493 147 S N 0.238 115.977 115.700 0.066 0.000 2.603 147 S HA 0.365 4.833 4.470 -0.002 0.000 0.268 147 S C -0.029 174.589 174.600 0.030 0.000 1.317 147 S CA -0.380 57.864 58.200 0.074 0.000 1.012 147 S CB 0.504 63.735 63.200 0.051 0.000 0.926 147 S HN 0.755 nan 8.310 nan 0.000 0.539 148 D N -0.181 120.232 120.400 0.021 0.000 2.713 148 D HA 0.316 4.955 4.640 -0.002 0.000 0.306 148 D C -1.546 174.733 176.300 -0.035 0.000 1.299 148 D CA -0.753 53.239 54.000 -0.013 0.000 0.823 148 D CB 0.590 41.381 40.800 -0.014 0.000 1.353 148 D HN 0.331 nan 8.370 nan 0.000 0.447 149 N N -0.414 118.262 118.700 -0.040 0.000 2.410 149 N HA 0.516 5.255 4.740 -0.002 0.000 0.287 149 N C -1.226 174.280 175.510 -0.005 0.000 1.044 149 N CA -0.511 52.532 53.050 -0.013 0.000 0.881 149 N CB 2.385 40.853 38.487 -0.031 0.000 1.405 149 N HN 0.504 nan 8.380 nan 0.000 0.490 150 V N -0.865 118.991 119.914 -0.096 0.000 2.628 150 V HA 0.796 4.915 4.120 -0.002 0.000 0.306 150 V C -0.220 175.767 176.094 -0.178 0.000 1.045 150 V CA -0.701 61.459 62.300 -0.233 0.000 0.905 150 V CB 0.543 31.931 31.823 -0.725 0.000 0.997 150 V HN 0.568 nan 8.190 nan 0.000 0.436 151 Y N 4.020 124.190 120.300 -0.218 0.000 2.454 151 Y HA 0.739 5.288 4.550 -0.002 0.000 0.345 151 Y C 0.049 175.740 175.900 -0.349 0.000 0.970 151 Y CA -1.346 56.488 58.100 -0.445 0.000 1.204 151 Y CB 0.550 38.744 38.460 -0.444 0.000 1.122 151 Y HN 0.747 nan 8.280 nan 0.000 0.514 152 I N 5.369 125.661 120.570 -0.463 0.000 2.441 152 I HA 0.414 4.583 4.170 -0.002 0.000 0.287 152 I C 0.077 176.011 176.117 -0.305 0.000 1.049 152 I CA -0.859 60.227 61.300 -0.356 0.000 1.381 152 I CB 0.736 38.435 38.000 -0.501 0.000 1.409 152 I HN 0.796 nan 8.210 nan 0.000 0.523 153 M N 4.422 123.909 119.600 -0.189 0.000 2.530 153 M HA 0.600 5.078 4.480 -0.002 0.000 0.307 153 M C -0.074 176.149 176.300 -0.128 0.000 1.161 153 M CA -0.730 54.487 55.300 -0.137 0.000 0.903 153 M CB 2.299 34.834 32.600 -0.109 0.000 1.711 153 M HN 0.610 nan 8.290 nan 0.000 0.451 154 A N 0.962 123.727 122.820 -0.091 0.000 2.407 154 A HA 0.318 4.637 4.320 -0.002 0.000 0.248 154 A C -0.589 176.935 177.584 -0.101 0.000 1.082 154 A CA -0.047 51.925 52.037 -0.107 0.000 0.785 154 A CB 0.133 19.104 19.000 -0.049 0.000 1.020 154 A HN 0.778 nan 8.150 nan 0.000 0.489 155 D N 1.391 121.716 120.400 -0.124 0.000 2.458 155 D HA 0.448 5.087 4.640 -0.002 0.000 0.258 155 D C 1.199 177.461 176.300 -0.063 0.000 1.134 155 D CA 0.271 54.220 54.000 -0.084 0.000 0.915 155 D CB 0.637 41.383 40.800 -0.090 0.000 1.028 155 D HN 0.557 nan 8.370 nan 0.000 0.508 156 K N 1.671 122.048 120.400 -0.039 0.000 2.103 156 K HA -0.219 4.099 4.320 -0.002 0.000 0.207 156 K C 2.067 178.660 176.600 -0.012 0.000 1.048 156 K CA 2.408 58.682 56.287 -0.021 0.000 0.930 156 K CB -1.427 31.067 32.500 -0.011 0.000 0.716 156 K HN 0.528 nan 8.250 nan 0.000 0.444 157 Q N -0.379 119.414 119.800 -0.012 0.000 2.045 157 Q HA -0.134 4.204 4.340 -0.002 0.000 0.206 157 Q C 2.517 178.517 176.000 0.001 0.000 0.991 157 Q CA 3.155 58.956 55.803 -0.003 0.000 0.851 157 Q CB -1.218 nan 28.738 nan 0.000 0.911 157 Q HN 0.910 nan 8.270 nan 0.000 0.418 158 K N 0.004 120.400 120.400 -0.005 0.000 2.374 158 K HA 0.319 4.637 4.320 -0.002 0.000 0.196 158 K C 0.805 177.412 176.600 0.012 0.000 1.023 158 K CA 0.541 56.831 56.287 0.006 0.000 1.103 158 K CB -0.309 nan 32.500 nan 0.000 0.848 158 K HN 0.740 nan 8.250 nan 0.000 0.528 159 N N -0.978 117.721 118.700 -0.001 0.000 2.756 159 N HA -0.127 4.611 4.740 -0.002 0.000 0.248 159 N C 0.216 175.737 175.510 0.018 0.000 1.062 159 N CA 1.025 54.087 53.050 0.020 0.000 0.696 159 N CB -1.347 37.173 38.487 0.055 0.000 0.946 159 N HN 0.808 nan 8.380 nan 0.000 0.548 160 G N -1.126 107.599 108.800 -0.125 0.000 3.107 160 G HA2 0.769 4.728 3.960 -0.002 0.000 0.233 160 G HA3 0.769 4.728 3.960 -0.002 0.000 0.233 160 G C -0.523 174.019 174.900 -0.596 0.000 1.168 160 G CA -0.178 44.680 45.100 -0.403 0.000 0.801 160 G HN 0.498 nan 8.290 nan 0.000 0.605 161 I N -2.401 117.737 120.570 -0.720 0.000 3.145 161 I HA 0.830 4.998 4.170 -0.002 0.000 0.313 161 I C -0.918 175.038 176.117 -0.268 0.000 1.122 161 I CA -1.216 59.781 61.300 -0.505 0.000 0.987 161 I CB 2.616 40.210 38.000 -0.677 0.000 1.236 161 I HN 0.657 nan 8.210 nan 0.000 0.453 162 K N 1.562 121.868 120.400 -0.157 0.000 2.502 162 K HA 0.897 5.216 4.320 -0.002 0.000 0.257 162 K C -1.769 174.815 176.600 -0.027 0.000 0.938 162 K CA -0.928 55.327 56.287 -0.055 0.000 0.819 162 K CB 2.739 35.223 32.500 -0.027 0.000 1.333 162 K HN 0.518 nan 8.250 nan 0.000 0.434 163 V N 0.561 120.503 119.914 0.048 0.000 2.888 163 V HA 0.466 4.585 4.120 -0.002 0.000 0.309 163 V C -1.126 175.025 176.094 0.095 0.000 1.114 163 V CA -0.904 61.448 62.300 0.086 0.000 0.940 163 V CB 1.908 33.847 31.823 0.194 0.000 1.021 163 V HN 1.019 nan 8.190 nan 0.000 0.426 164 N N 3.188 121.906 118.700 0.030 0.000 2.480 164 N HA 0.695 5.434 4.740 -0.002 0.000 0.289 164 N C -1.653 173.834 175.510 -0.038 0.000 1.073 164 N CA -0.291 52.615 53.050 -0.240 0.000 0.885 164 N CB 2.343 40.595 38.487 -0.391 0.000 1.421 164 N HN 0.664 nan 8.380 nan 0.000 0.503 165 F N 0.242 120.034 119.950 -0.263 0.000 2.668 165 F HA 0.611 5.137 4.527 -0.002 0.000 0.309 165 F C -1.483 174.229 175.800 -0.148 0.000 1.117 165 F CA -1.037 56.856 58.000 -0.178 0.000 0.951 165 F CB 1.084 39.991 39.000 -0.155 0.000 1.323 165 F HN 0.120 nan 8.300 nan 0.000 0.451 166 K N 2.166 122.602 120.400 0.059 0.000 2.221 166 K HA 0.687 5.006 4.320 -0.002 0.000 0.258 166 K C -1.331 175.263 176.600 -0.010 0.000 0.944 166 K CA -0.655 55.614 56.287 -0.031 0.000 0.823 166 K CB 1.887 34.372 32.500 -0.026 0.000 1.113 166 K HN 0.518 nan 8.250 nan 0.000 0.431 167 I N 2.756 123.266 120.570 -0.100 0.000 2.509 167 I HA 0.378 4.547 4.170 -0.002 0.000 0.293 167 I C -0.448 175.495 176.117 -0.290 0.000 1.020 167 I CA -0.788 60.394 61.300 -0.198 0.000 1.088 167 I CB 1.903 39.749 38.000 -0.257 0.000 1.267 167 I HN 0.524 nan 8.210 nan 0.000 0.430 168 R N 4.802 125.111 120.500 -0.318 0.000 2.343 168 R HA 0.438 4.776 4.340 -0.002 0.000 0.320 168 R C -0.737 175.354 176.300 -0.348 0.000 0.956 168 R CA -0.622 55.325 56.100 -0.253 0.000 0.836 168 R CB 1.268 31.488 30.300 -0.133 0.000 1.151 168 R HN 0.454 nan 8.270 nan 0.000 0.450 169 H N 1.763 120.801 119.070 -0.052 0.000 2.467 169 H HA 0.188 4.743 4.556 -0.002 0.000 0.326 169 H C -0.306 175.009 175.328 -0.021 0.000 1.094 169 H CA -0.635 55.379 56.048 -0.057 0.000 1.253 169 H CB 1.303 31.084 29.762 0.032 0.000 1.439 169 H HN 0.528 nan 8.280 nan 0.000 0.479 170 N N 2.827 121.580 118.700 0.089 0.000 2.497 170 N HA 0.135 4.874 4.740 -0.002 0.000 0.268 170 N C 0.003 175.562 175.510 0.082 0.000 1.171 170 N CA -0.177 52.911 53.050 0.064 0.000 0.948 170 N CB 1.114 39.630 38.487 0.048 0.000 1.069 170 N HN 0.342 nan 8.380 nan 0.000 0.460 171 I N 1.634 122.244 120.570 0.066 0.000 2.499 171 I HA 0.025 4.194 4.170 -0.002 0.000 0.296 171 I C 1.511 177.658 176.117 0.050 0.000 0.992 171 I CA -0.391 60.944 61.300 0.059 0.000 1.297 171 I CB 1.239 39.269 38.000 0.050 0.000 1.410 171 I HN 0.576 nan 8.210 nan 0.000 0.507 172 E N 2.285 122.514 120.200 0.049 0.000 2.209 172 E HA -0.238 4.110 4.350 -0.002 0.000 0.196 172 E C 0.787 177.409 176.600 0.036 0.000 0.993 172 E CA 1.263 57.690 56.400 0.045 0.000 0.819 172 E CB -0.143 29.583 29.700 0.043 0.000 0.745 172 E HN 0.702 nan 8.360 nan 0.000 0.477 173 D N -0.593 119.826 120.400 0.032 0.000 2.336 173 D HA -0.005 4.634 4.640 -0.002 0.000 0.229 173 D C 1.292 177.607 176.300 0.025 0.000 1.061 173 D CA 0.798 54.813 54.000 0.026 0.000 0.875 173 D CB 0.282 41.096 40.800 0.023 0.000 0.904 173 D HN 0.231 nan 8.370 nan 0.000 0.525 174 G N -0.830 107.987 108.800 0.028 0.000 2.234 174 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.235 174 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.235 174 G C 0.491 175.404 174.900 0.022 0.000 0.997 174 G CA 0.307 45.422 45.100 0.024 0.000 0.623 174 G HN 0.606 nan 8.290 nan 0.000 0.514 175 S N -0.759 114.956 115.700 0.025 0.000 2.632 175 S HA 0.723 5.192 4.470 -0.002 0.000 0.267 175 S C 0.457 175.075 174.600 0.030 0.000 1.193 175 S CA 0.400 58.615 58.200 0.024 0.000 1.003 175 S CB 1.072 64.287 63.200 0.025 0.000 1.073 175 S HN 1.476 nan 8.310 nan 0.000 0.553 176 V N 1.341 121.273 119.914 0.030 0.000 2.735 176 V HA 0.646 4.765 4.120 -0.002 0.000 0.310 176 V C -0.987 175.141 176.094 0.056 0.000 1.061 176 V CA -1.007 61.314 62.300 0.035 0.000 0.913 176 V CB 1.398 33.226 31.823 0.009 0.000 1.005 176 V HN 0.749 nan 8.190 nan 0.000 0.428 177 Q N 3.080 122.937 119.800 0.095 0.000 2.400 177 Q HA 0.575 4.914 4.340 -0.002 0.000 0.255 177 Q C -1.053 175.031 176.000 0.141 0.000 1.008 177 Q CA -0.364 55.528 55.803 0.148 0.000 0.841 177 Q CB 1.308 30.176 28.738 0.216 0.000 1.220 177 Q HN 0.906 nan 8.270 nan 0.000 0.474 178 L N 3.116 124.388 121.223 0.082 0.000 2.397 178 L HA 0.711 5.050 4.340 -0.002 0.000 0.271 178 L C -0.963 175.907 176.870 -0.000 0.000 1.148 178 L CA 0.335 55.183 54.840 0.013 0.000 0.825 178 L CB 1.012 43.071 42.059 0.001 0.000 1.117 178 L HN 0.717 nan 8.230 nan 0.000 0.456 179 A N 4.063 126.818 122.820 -0.108 0.000 2.363 179 A HA 0.408 4.727 4.320 -0.002 0.000 0.296 179 A C -1.083 176.418 177.584 -0.138 0.000 1.237 179 A CA -0.648 51.192 52.037 -0.329 0.000 0.773 179 A CB 0.286 19.064 19.000 -0.370 0.000 1.153 179 A HN 0.672 nan 8.150 nan 0.000 0.473 180 D N 1.607 121.945 120.400 -0.103 0.000 2.295 180 D HA 0.366 5.004 4.640 -0.002 0.000 0.248 180 D C -0.636 175.668 176.300 0.007 0.000 1.154 180 D CA 0.400 54.410 54.000 0.017 0.000 0.857 180 D CB 0.423 41.319 40.800 0.160 0.000 1.117 180 D HN 0.569 nan 8.370 nan 0.000 0.468 181 H N 2.446 121.242 119.070 -0.457 0.000 2.458 181 H HA 0.343 4.897 4.556 -0.002 0.000 0.330 181 H C -0.767 174.237 175.328 -0.540 0.000 1.111 181 H CA -0.183 55.530 56.048 -0.558 0.000 1.245 181 H CB 0.709 29.631 29.762 -1.401 0.000 1.456 181 H HN 0.321 nan 8.280 nan 0.000 0.488 182 Y N 1.442 121.701 120.300 -0.069 0.000 2.338 182 Y HA 0.284 4.832 4.550 -0.002 0.000 0.333 182 Y C -0.021 175.902 175.900 0.038 0.000 0.968 182 Y CA -0.660 57.453 58.100 0.023 0.000 1.123 182 Y CB 1.675 40.188 38.460 0.088 0.000 1.165 182 Y HN 0.535 nan 8.280 nan 0.000 0.452 183 Q N 2.190 122.089 119.800 0.165 0.000 2.394 183 Q HA 0.828 5.167 4.340 -0.002 0.000 0.273 183 Q C -1.558 174.521 176.000 0.133 0.000 1.089 183 Q CA -0.693 55.216 55.803 0.176 0.000 0.812 183 Q CB 2.232 31.125 28.738 0.257 0.000 1.353 183 Q HN 0.778 nan 8.270 nan 0.000 0.438 184 Q N 1.859 121.726 119.800 0.113 0.000 2.315 184 Q HA 0.585 4.924 4.340 -0.002 0.000 0.273 184 Q C -1.890 174.147 176.000 0.062 0.000 1.053 184 Q CA -0.814 55.022 55.803 0.054 0.000 0.817 184 Q CB 1.903 30.672 28.738 0.051 0.000 1.326 184 Q HN 0.791 nan 8.270 nan 0.000 0.423 185 N N 0.681 119.363 118.700 -0.029 0.000 2.258 185 N HA 0.808 5.547 4.740 -0.002 0.000 0.299 185 N C -0.918 174.572 175.510 -0.034 0.000 1.047 185 N CA -0.014 53.043 53.050 0.012 0.000 0.814 185 N CB 2.412 40.837 38.487 -0.103 0.000 1.413 185 N HN 0.877 nan 8.380 nan 0.000 0.478 186 T N -1.784 112.880 114.554 0.183 0.000 2.916 186 T HA 0.638 4.987 4.350 -0.002 0.000 0.305 186 T C -3.080 171.843 174.700 0.372 0.000 1.119 186 T CA -2.166 60.065 62.100 0.219 0.000 1.008 186 T CB 2.075 71.021 68.868 0.131 0.000 1.129 186 T HN 0.052 nan 8.240 nan 0.000 0.480 187 P HA 0.359 nan 4.420 nan 0.000 0.271 187 P C 0.494 177.906 177.300 0.187 0.000 1.218 187 P CA -0.446 62.816 63.100 0.270 0.000 0.780 187 P CB 0.639 32.447 31.700 0.182 0.000 0.901 188 I N 0.956 121.618 120.570 0.154 0.000 2.339 188 I HA 0.005 4.173 4.170 -0.002 0.000 0.245 188 I C 1.762 177.926 176.117 0.078 0.000 1.096 188 I CA 0.933 62.297 61.300 0.107 0.000 1.408 188 I CB -0.709 37.343 38.000 0.086 0.000 1.092 188 I HN 0.466 nan 8.210 nan 0.000 0.423 189 G N 0.971 109.811 108.800 0.067 0.000 2.518 189 G HA2 -0.103 3.855 3.960 -0.002 0.000 0.284 189 G HA3 -0.103 3.855 3.960 -0.002 0.000 0.284 189 G C 0.297 175.225 174.900 0.047 0.000 1.362 189 G CA 0.504 45.632 45.100 0.047 0.000 1.065 189 G HN 0.456 nan 8.290 nan 0.000 0.561 190 D N -1.347 119.073 120.400 0.034 0.000 2.469 190 D HA 0.125 4.764 4.640 -0.002 0.000 0.213 190 D C 1.318 177.633 176.300 0.025 0.000 1.135 190 D CA 0.266 54.285 54.000 0.032 0.000 0.834 190 D CB -0.470 40.344 40.800 0.024 0.000 1.009 190 D HN 0.552 nan 8.370 nan 0.000 0.507 191 G N 2.114 110.927 108.800 0.021 0.000 2.720 191 G HA2 0.289 4.248 3.960 -0.002 0.000 0.237 191 G HA3 0.289 4.248 3.960 -0.002 0.000 0.237 191 G C -2.217 172.688 174.900 0.008 0.000 1.239 191 G CA -0.476 44.630 45.100 0.010 0.000 0.847 191 G HN 0.050 nan 8.290 nan 0.000 0.593 192 P HA 0.467 nan 4.420 nan 0.000 0.279 192 P C -0.250 177.037 177.300 -0.023 0.000 1.252 192 P CA -0.419 62.678 63.100 -0.005 0.000 0.811 192 P CB 1.564 33.257 31.700 -0.012 0.000 1.035 193 V N -1.881 118.024 119.914 -0.016 0.000 3.181 193 V HA 0.551 4.669 4.120 -0.002 0.000 0.308 193 V C -0.891 175.190 176.094 -0.021 0.000 1.214 193 V CA -1.196 61.071 62.300 -0.056 0.000 1.053 193 V CB 1.739 33.530 31.823 -0.053 0.000 1.069 193 V HN 0.225 nan 8.190 nan 0.000 0.441 194 L N 2.170 123.365 121.223 -0.047 0.000 2.264 194 L HA 0.502 4.841 4.340 -0.002 0.000 0.289 194 L C -0.854 176.045 176.870 0.050 0.000 1.044 194 L CA -0.550 54.270 54.840 -0.034 0.000 0.807 194 L CB 1.372 43.364 42.059 -0.111 0.000 1.192 194 L HN 0.462 nan 8.230 nan 0.000 0.425 195 L N 6.709 127.958 121.223 0.044 0.000 2.276 195 L HA 0.502 4.841 4.340 -0.002 0.000 0.286 195 L C -1.861 175.052 176.870 0.073 0.000 1.061 195 L CA -1.340 53.531 54.840 0.052 0.000 0.807 195 L CB 0.879 42.955 42.059 0.028 0.000 1.177 195 L HN 0.367 nan 8.230 nan 0.000 0.429 196 P HA 0.303 nan 4.420 nan 0.000 0.285 196 P C -1.048 176.384 177.300 0.220 0.000 1.269 196 P CA -0.706 62.559 63.100 0.276 0.000 0.844 196 P CB 1.421 33.301 31.700 0.300 0.000 1.094 197 D N 0.197 120.733 120.400 0.228 0.000 2.377 197 D HA 0.161 4.800 4.640 -0.002 0.000 0.245 197 D C 0.331 176.639 176.300 0.013 0.000 1.196 197 D CA -0.081 53.925 54.000 0.011 0.000 0.962 197 D CB 0.149 40.865 40.800 -0.139 0.000 1.127 197 D HN 0.318 nan 8.370 nan 0.000 0.471 198 N N 0.981 119.665 118.700 -0.026 0.000 2.492 198 N HA 0.111 4.850 4.740 -0.002 0.000 0.262 198 N C -0.043 175.443 175.510 -0.040 0.000 1.202 198 N CA 0.160 53.166 53.050 -0.072 0.000 0.926 198 N CB 0.457 38.872 38.487 -0.120 0.000 1.078 198 N HN 0.459 nan 8.380 nan 0.000 0.454 199 H N 0.068 118.974 119.070 -0.273 0.000 2.902 199 H HA 0.276 4.831 4.556 -0.002 0.000 0.297 199 H C -1.725 173.379 175.328 -0.373 0.000 1.406 199 H CA -0.713 55.199 56.048 -0.227 0.000 1.134 199 H CB 0.525 30.226 29.762 -0.103 0.000 1.833 199 H HN 0.389 nan 8.280 nan 0.000 0.527 200 Y N -0.236 120.029 120.300 -0.059 0.000 2.524 200 Y HA 0.568 5.116 4.550 -0.002 0.000 0.344 200 Y C -0.052 175.784 175.900 -0.106 0.000 1.012 200 Y CA -0.986 57.031 58.100 -0.138 0.000 1.068 200 Y CB 2.279 40.690 38.460 -0.081 0.000 1.249 200 Y HN 0.353 nan 8.280 nan 0.000 0.468 201 L N 1.798 123.028 121.223 0.011 0.000 2.322 201 L HA 0.547 4.886 4.340 -0.002 0.000 0.281 201 L C -0.607 176.248 176.870 -0.026 0.000 1.014 201 L CA -0.577 54.242 54.840 -0.036 0.000 0.815 201 L CB 1.725 43.732 42.059 -0.086 0.000 1.247 201 L HN 0.571 nan 8.230 nan 0.000 0.421 202 S N 1.264 116.952 115.700 -0.021 0.000 2.433 202 S HA 0.575 5.044 4.470 -0.002 0.000 0.310 202 S C -0.232 174.366 174.600 -0.004 0.000 1.097 202 S CA -0.545 57.644 58.200 -0.019 0.000 1.103 202 S CB 1.519 64.707 63.200 -0.019 0.000 0.992 202 S HN 0.548 nan 8.310 nan 0.000 0.469 203 T N 3.684 118.237 114.554 -0.002 0.000 2.887 203 T HA 0.574 4.923 4.350 -0.002 0.000 0.288 203 T C -0.713 174.029 174.700 0.070 0.000 1.021 203 T CA -0.959 61.159 62.100 0.030 0.000 1.000 203 T CB 1.438 70.306 68.868 -0.001 0.000 1.034 203 T HN 0.693 nan 8.240 nan 0.000 0.467 204 Q N 0.259 120.123 119.800 0.107 0.000 2.372 204 Q HA 0.793 5.132 4.340 -0.002 0.000 0.273 204 Q C -1.601 174.470 176.000 0.118 0.000 1.078 204 Q CA -0.997 54.885 55.803 0.132 0.000 0.806 204 Q CB 1.957 30.783 28.738 0.146 0.000 1.332 204 Q HN 0.476 nan 8.270 nan 0.000 0.435 205 S N 0.782 116.550 115.700 0.113 0.000 2.571 205 S HA 0.791 5.260 4.470 -0.002 0.000 0.284 205 S C -1.293 173.343 174.600 0.059 0.000 1.128 205 S CA -0.759 57.456 58.200 0.024 0.000 0.970 205 S CB 1.797 64.897 63.200 -0.167 0.000 1.039 205 S HN 0.789 nan 8.310 nan 0.000 0.485 206 A N 3.614 126.449 122.820 0.025 0.000 2.318 206 A HA 0.792 5.110 4.320 -0.002 0.000 0.317 206 A C -0.648 176.923 177.584 -0.022 0.000 1.159 206 A CA -0.653 51.403 52.037 0.031 0.000 0.799 206 A CB 0.448 19.484 19.000 0.060 0.000 1.194 206 A HN 0.802 nan 8.150 nan 0.000 0.479 207 L N 2.271 123.454 121.223 -0.067 0.000 2.334 207 L HA 0.763 5.102 4.340 -0.002 0.000 0.275 207 L C 0.539 177.413 176.870 0.006 0.000 1.036 207 L CA -0.398 54.344 54.840 -0.163 0.000 0.807 207 L CB 1.806 43.497 42.059 -0.613 0.000 1.231 207 L HN 0.938 nan 8.230 nan 0.000 0.438 208 S N 0.982 116.761 115.700 0.132 0.000 2.672 208 S HA 0.661 5.130 4.470 -0.002 0.000 0.271 208 S C -1.400 173.313 174.600 0.188 0.000 1.171 208 S CA -1.146 57.183 58.200 0.215 0.000 0.817 208 S CB 2.557 65.821 63.200 0.106 0.000 1.150 208 S HN 0.408 nan 8.310 nan 0.000 0.478 209 K N 0.740 121.205 120.400 0.109 0.000 2.328 209 K HA 0.484 4.803 4.320 -0.002 0.000 0.246 209 K C -1.706 175.019 176.600 0.208 0.000 0.955 209 K CA -0.538 55.805 56.287 0.092 0.000 0.817 209 K CB 1.789 34.265 32.500 -0.039 0.000 1.208 209 K HN 0.797 nan 8.250 nan 0.000 0.432 210 D N 3.672 124.332 120.400 0.434 0.000 2.380 210 D HA 0.121 4.760 4.640 -0.002 0.000 0.230 210 D C -1.311 175.009 176.300 0.034 0.000 1.154 210 D CA -2.190 51.864 54.000 0.090 0.000 0.859 210 D CB 1.143 41.870 40.800 -0.121 0.000 1.045 210 D HN 0.101 nan 8.370 nan 0.000 0.495 211 P HA -0.185 nan 4.420 nan 0.000 0.218 211 P C 0.439 177.729 177.300 -0.016 0.000 1.146 211 P CA 0.910 64.017 63.100 0.012 0.000 0.820 211 P CB 0.198 31.902 31.700 0.007 0.000 0.778 212 N N -0.710 117.962 118.700 -0.047 0.000 2.322 212 N HA 0.047 4.786 4.740 -0.002 0.000 0.194 212 N C 0.312 175.759 175.510 -0.105 0.000 1.126 212 N CA -0.083 52.930 53.050 -0.062 0.000 0.845 212 N CB -0.175 38.279 38.487 -0.056 0.000 0.976 212 N HN 0.379 nan 8.380 nan 0.000 0.475 213 E N 0.542 120.640 120.200 -0.169 0.000 2.133 213 E HA 0.344 4.692 4.350 -0.002 0.000 0.274 213 E C 0.169 176.690 176.600 -0.132 0.000 0.930 213 E CA -0.465 55.777 56.400 -0.262 0.000 0.770 213 E CB 0.885 30.181 29.700 -0.673 0.000 1.104 213 E HN -0.211 nan 8.360 nan 0.000 0.403 214 K N 2.607 122.966 120.400 -0.067 0.000 2.379 214 K HA 0.230 4.549 4.320 -0.002 0.000 0.194 214 K C 0.114 176.738 176.600 0.040 0.000 1.031 214 K CA 0.211 56.497 56.287 -0.002 0.000 1.037 214 K CB 0.157 32.655 32.500 -0.004 0.000 0.824 214 K HN 0.396 nan 8.250 nan 0.000 0.516 215 R N 1.027 121.548 120.500 0.035 0.000 2.577 215 R HA 0.101 4.440 4.340 -0.002 0.000 0.269 215 R C -0.215 176.229 176.300 0.240 0.000 1.084 215 R CA -0.571 55.593 56.100 0.107 0.000 1.163 215 R CB 0.308 30.660 30.300 0.088 0.000 1.100 215 R HN -0.041 nan 8.270 nan 0.000 0.547 216 D N 1.641 122.206 120.400 0.275 0.000 2.383 216 D HA 0.027 4.666 4.640 -0.002 0.000 0.252 216 D C -0.472 176.180 176.300 0.587 0.000 1.166 216 D CA 0.594 54.839 54.000 0.408 0.000 0.879 216 D CB 0.391 41.406 40.800 0.357 0.000 1.164 216 D HN 0.529 nan 8.370 nan 0.000 0.462 217 H N 1.361 120.539 119.070 0.181 0.000 2.905 217 H HA 0.549 5.104 4.556 -0.001 0.000 0.280 217 H C -1.576 173.138 175.328 -1.023 0.000 1.445 217 H CA -1.127 54.742 56.048 -0.299 0.000 1.165 217 H CB 0.922 30.594 29.762 -0.149 0.000 1.857 217 H HN 0.433 nan 8.280 nan 0.000 0.567 218 M N 1.825 120.838 119.600 -0.977 0.000 2.322 218 M HA 0.441 4.920 4.480 -0.002 0.000 0.285 218 M C -2.170 174.053 176.300 -0.128 0.000 1.119 218 M CA -0.698 54.190 55.300 -0.686 0.000 0.953 218 M CB 2.144 34.256 32.600 -0.813 0.000 1.701 218 M HN 0.365 nan 8.290 nan 0.000 0.479 219 V N 5.125 125.029 119.914 -0.018 0.000 2.394 219 V HA 0.620 4.739 4.120 -0.002 0.000 0.282 219 V C -0.948 175.160 176.094 0.023 0.000 1.031 219 V CA -0.666 61.646 62.300 0.020 0.000 0.881 219 V CB 1.477 33.325 31.823 0.041 0.000 0.982 219 V HN 0.749 nan 8.190 nan 0.000 0.451 220 L N 6.578 127.815 121.223 0.024 0.000 2.410 220 L HA 0.773 5.112 4.340 -0.002 0.000 0.270 220 L C -1.117 175.729 176.870 -0.040 0.000 0.983 220 L CA -0.388 54.467 54.840 0.025 0.000 0.822 220 L CB 1.733 43.896 42.059 0.173 0.000 1.285 220 L HN 0.655 nan 8.230 nan 0.000 0.409 221 L N 4.045 125.226 121.223 -0.069 0.000 2.381 221 L HA 0.714 5.052 4.340 -0.002 0.000 0.274 221 L C -1.168 175.598 176.870 -0.174 0.000 0.988 221 L CA 0.092 54.846 54.840 -0.143 0.000 0.824 221 L CB 1.685 43.687 42.059 -0.095 0.000 1.263 221 L HN 0.759 nan 8.230 nan 0.000 0.410 222 E N 3.744 123.759 120.200 -0.308 0.000 2.393 222 E HA 0.533 4.881 4.350 -0.002 0.000 0.273 222 E C -1.827 174.481 176.600 -0.486 0.000 0.918 222 E CA -0.665 55.589 56.400 -0.244 0.000 0.773 222 E CB 2.659 32.282 29.700 -0.128 0.000 1.275 222 E HN 0.427 nan 8.360 nan 0.000 0.451 223 F N 0.577 120.540 119.950 0.022 0.000 2.547 223 F HA 0.449 4.975 4.527 -0.002 0.000 0.316 223 F C -0.630 175.185 175.800 0.025 0.000 1.121 223 F CA -0.765 57.257 58.000 0.036 0.000 0.911 223 F CB 1.858 40.880 39.000 0.037 0.000 1.179 223 F HN 0.075 nan 8.300 nan 0.000 0.443 224 V N 1.991 122.016 119.914 0.184 0.000 2.686 224 V HA 0.694 4.813 4.120 -0.002 0.000 0.306 224 V C -0.736 175.398 176.094 0.065 0.000 1.065 224 V CA -0.687 61.667 62.300 0.091 0.000 0.894 224 V CB 2.353 34.199 31.823 0.039 0.000 1.004 224 V HN 0.802 nan 8.190 nan 0.000 0.424 225 T N 2.777 117.340 114.554 0.014 0.000 2.886 225 T HA 0.777 5.125 4.350 -0.002 0.000 0.292 225 T C -0.091 174.543 174.700 -0.110 0.000 1.012 225 T CA -0.400 61.678 62.100 -0.036 0.000 0.982 225 T CB 1.935 70.799 68.868 -0.007 0.000 1.018 225 T HN 0.979 nan 8.240 nan 0.000 0.451 226 A N 1.758 124.418 122.820 -0.267 0.000 2.302 226 A HA 0.970 5.289 4.320 -0.002 0.000 0.285 226 A C 0.225 177.729 177.584 -0.133 0.000 1.105 226 A CA -0.237 51.609 52.037 -0.319 0.000 0.816 226 A CB 0.356 18.759 19.000 -0.993 0.000 1.067 226 A HN 1.372 nan 8.150 nan 0.000 0.489 227 A N -0.653 122.181 122.820 0.022 0.000 2.506 227 A HA 0.775 5.094 4.320 -0.002 0.000 0.305 227 A C 0.537 178.235 177.584 0.191 0.000 1.166 227 A CA 0.020 52.106 52.037 0.080 0.000 0.638 227 A CB -0.208 18.828 19.000 0.060 0.000 1.336 227 A HN 2.642 nan 8.150 nan 0.000 0.493 228 G N -1.483 107.429 108.800 0.187 0.000 2.144 228 G HA2 0.001 3.960 3.960 -0.002 0.000 0.218 228 G HA3 0.001 3.960 3.960 -0.002 0.000 0.218 228 G C -0.181 174.820 174.900 0.168 0.000 0.988 228 G CA 0.582 45.831 45.100 0.247 0.000 0.659 228 G HN 1.247 nan 8.290 nan 0.000 0.522 229 I N 0.000 120.667 120.570 0.161 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.390 61.300 0.149 0.000 1.566 229 I CB 0.000 38.045 38.000 0.076 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494