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 2yfp_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXLQCF ARYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSGNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE SYQSALSKDP 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 0.000 174.581 174.600 -0.032 0.000 1.055 2 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 2 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 3 K N 0.725 121.104 120.400 -0.034 0.000 2.020 3 K HA 0.088 4.406 4.320 -0.002 0.000 0.212 3 K C 2.198 178.789 176.600 -0.015 0.000 1.050 3 K CA 2.513 58.783 56.287 -0.029 0.000 0.929 3 K CB -1.718 nan 32.500 nan 0.000 0.714 3 K HN 1.462 nan 8.250 nan 0.000 0.443 4 G N -0.139 108.671 108.800 0.017 0.000 2.683 4 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.213 4 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.213 4 G C 1.552 176.568 174.900 0.194 0.000 1.142 4 G CA 0.693 45.852 45.100 0.098 0.000 0.793 4 G HN 0.687 nan 8.290 nan 0.000 0.534 5 E N 0.604 120.868 120.200 0.106 0.000 2.114 5 E HA -0.189 4.160 4.350 -0.002 0.000 0.199 5 E C 2.636 179.323 176.600 0.145 0.000 1.008 5 E CA 1.615 58.086 56.400 0.118 0.000 0.810 5 E CB 0.031 29.742 29.700 0.019 0.000 0.739 5 E HN 0.516 nan 8.360 nan 0.000 0.456 6 E N 0.099 120.333 120.200 0.056 0.000 2.209 6 E HA -0.195 4.154 4.350 -0.002 0.000 0.196 6 E C 1.965 178.550 176.600 -0.025 0.000 0.993 6 E CA 0.985 57.392 56.400 0.011 0.000 0.819 6 E CB -0.508 29.175 29.700 -0.029 0.000 0.745 6 E HN 0.228 nan 8.360 nan 0.000 0.477 7 L N -1.056 120.116 121.223 -0.085 0.000 2.395 7 L HA 0.199 4.537 4.340 -0.002 0.000 0.218 7 L C 1.556 178.217 176.870 -0.348 0.000 1.130 7 L CA 1.152 55.789 54.840 -0.338 0.000 0.826 7 L CB -0.633 41.016 42.059 -0.683 0.000 0.941 7 L HN 0.234 nan 8.230 nan 0.000 0.451 8 F N -1.919 118.053 119.950 0.036 0.000 2.641 8 F HA 0.114 4.640 4.527 -0.002 0.000 0.302 8 F C 2.111 177.969 175.800 0.096 0.000 1.098 8 F CA 0.025 58.080 58.000 0.091 0.000 1.318 8 F CB -0.602 38.423 39.000 0.041 0.000 1.035 8 F HN -0.138 nan 8.300 nan 0.000 0.551 9 T N -0.284 114.376 114.554 0.177 0.000 2.881 9 T HA -0.013 4.336 4.350 -0.002 0.000 0.270 9 T C 1.337 176.123 174.700 0.143 0.000 1.068 9 T CA 1.434 63.613 62.100 0.133 0.000 1.131 9 T CB -0.313 68.598 68.868 0.072 0.000 0.871 9 T HN 0.441 nan 8.240 nan 0.000 0.479 10 G N -0.382 108.505 108.800 0.145 0.000 3.217 10 G HA2 0.530 4.489 3.960 -0.002 0.000 0.213 10 G HA3 0.530 4.489 3.960 -0.002 0.000 0.213 10 G C -1.047 173.971 174.900 0.197 0.000 1.294 10 G CA -0.513 44.676 45.100 0.148 0.000 0.987 10 G HN 0.110 nan 8.290 nan 0.000 0.584 11 V N 0.539 120.543 119.914 0.150 0.000 2.461 11 V HA 0.394 4.512 4.120 -0.002 0.000 0.275 11 V C -0.109 176.066 176.094 0.134 0.000 1.047 11 V CA -0.336 62.046 62.300 0.137 0.000 0.955 11 V CB 0.946 32.811 31.823 0.070 0.000 0.988 11 V HN 0.364 nan 8.190 nan 0.000 0.471 12 V N 7.915 127.940 119.914 0.185 0.000 2.459 12 V HA 0.412 4.531 4.120 -0.002 0.000 0.295 12 V C -2.263 173.884 176.094 0.089 0.000 1.029 12 V CA -2.068 60.354 62.300 0.203 0.000 0.874 12 V CB 2.038 34.112 31.823 0.418 0.000 0.985 12 V HN 0.723 nan 8.190 nan 0.000 0.438 13 P HA 0.388 nan 4.420 nan 0.000 0.276 13 P C -0.824 176.471 177.300 -0.008 0.000 1.230 13 P CA 0.090 63.192 63.100 0.004 0.000 0.776 13 P CB 0.761 32.468 31.700 0.012 0.000 0.888 14 I N 3.053 123.585 120.570 -0.064 0.000 2.530 14 I HA 0.449 4.618 4.170 -0.002 0.000 0.297 14 I C -0.040 176.032 176.117 -0.076 0.000 1.011 14 I CA -0.867 60.395 61.300 -0.063 0.000 1.107 14 I CB 2.010 39.950 38.000 -0.100 0.000 1.285 14 I HN 0.115 nan 8.210 nan 0.000 0.436 15 L N 6.329 127.523 121.223 -0.049 0.000 2.409 15 L HA 0.660 4.998 4.340 -0.002 0.000 0.272 15 L C -1.399 175.468 176.870 -0.006 0.000 0.980 15 L CA -0.664 54.151 54.840 -0.041 0.000 0.826 15 L CB 1.972 44.015 42.059 -0.027 0.000 1.268 15 L HN 0.299 nan 8.230 nan 0.000 0.407 16 V N 3.425 123.342 119.914 0.006 0.000 2.588 16 V HA 0.548 4.667 4.120 -0.002 0.000 0.304 16 V C -0.787 175.363 176.094 0.095 0.000 1.042 16 V CA -0.733 61.617 62.300 0.083 0.000 0.877 16 V CB 2.023 33.952 31.823 0.176 0.000 0.996 16 V HN 0.601 nan 8.190 nan 0.000 0.425 17 E N 4.495 124.759 120.200 0.108 0.000 2.244 17 E HA 0.544 4.893 4.350 -0.002 0.000 0.260 17 E C -1.266 175.408 176.600 0.124 0.000 0.884 17 E CA -0.458 56.004 56.400 0.102 0.000 0.777 17 E CB 3.123 32.859 29.700 0.061 0.000 1.197 17 E HN 0.643 nan 8.360 nan 0.000 0.416 18 L N 1.943 123.257 121.223 0.151 0.000 2.381 18 L HA 0.591 4.930 4.340 -0.002 0.000 0.268 18 L C -1.297 175.580 176.870 0.012 0.000 0.997 18 L CA -0.535 54.378 54.840 0.123 0.000 0.818 18 L CB 1.864 44.074 42.059 0.251 0.000 1.310 18 L HN 0.154 nan 8.230 nan 0.000 0.416 19 D N 3.030 123.379 120.400 -0.085 0.000 2.492 19 D HA 0.728 5.366 4.640 -0.002 0.000 0.248 19 D C -0.492 175.602 176.300 -0.343 0.000 1.101 19 D CA 0.109 53.992 54.000 -0.195 0.000 0.840 19 D CB 2.106 42.835 40.800 -0.117 0.000 1.209 19 D HN 0.815 nan 8.370 nan 0.000 0.524 20 G N 0.983 109.377 108.800 -0.678 0.000 2.680 20 G HA2 0.527 4.486 3.960 -0.002 0.000 0.290 20 G HA3 0.527 4.486 3.960 -0.002 0.000 0.290 20 G C -1.564 172.903 174.900 -0.721 0.000 1.355 20 G CA -0.548 44.069 45.100 -0.805 0.000 0.903 20 G HN 0.296 nan 8.290 nan 0.000 0.474 21 D N -0.036 120.126 120.400 -0.396 0.000 2.602 21 D HA 0.377 5.016 4.640 -0.002 0.000 0.245 21 D C -1.348 174.948 176.300 -0.007 0.000 1.325 21 D CA -0.269 53.643 54.000 -0.147 0.000 0.952 21 D CB 1.997 42.740 40.800 -0.096 0.000 1.317 21 D HN 0.150 nan 8.370 nan 0.000 0.577 22 V N 5.069 125.076 119.914 0.155 0.000 2.326 22 V HA 0.298 4.416 4.120 -0.002 0.000 0.281 22 V C 0.124 176.327 176.094 0.181 0.000 1.015 22 V CA -0.633 61.742 62.300 0.124 0.000 0.823 22 V CB 0.921 32.770 31.823 0.044 0.000 1.009 22 V HN 0.661 nan 8.190 nan 0.000 0.436 23 N N 4.621 123.422 118.700 0.169 0.000 2.725 23 N HA -0.199 4.540 4.740 -0.002 0.000 0.251 23 N C 1.157 176.717 175.510 0.082 0.000 1.031 23 N CA 1.609 54.766 53.050 0.177 0.000 0.720 23 N CB -1.012 37.623 38.487 0.247 0.000 0.930 23 N HN 1.388 nan 8.380 nan 0.000 0.543 24 G N -1.381 107.428 108.800 0.015 0.000 2.168 24 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.263 24 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.263 24 G C -0.106 174.676 174.900 -0.197 0.000 0.977 24 G CA 0.632 45.673 45.100 -0.099 0.000 0.659 24 G HN 0.740 nan 8.290 nan 0.000 0.533 25 H N 1.497 120.598 119.070 0.052 0.000 2.821 25 H HA 0.390 4.945 4.556 -0.002 0.000 0.262 25 H C 0.755 176.186 175.328 0.172 0.000 1.402 25 H CA -0.326 55.774 56.048 0.086 0.000 1.293 25 H CB 0.424 30.220 29.762 0.056 0.000 1.533 25 H HN 0.256 nan 8.280 nan 0.000 0.528 26 K N 3.332 123.822 120.400 0.150 0.000 2.355 26 K HA 0.261 4.579 4.320 -0.002 0.000 0.270 26 K C -0.454 176.290 176.600 0.239 0.000 1.003 26 K CA 0.040 56.376 56.287 0.083 0.000 0.957 26 K CB 0.769 33.270 32.500 0.001 0.000 0.939 26 K HN 0.480 nan 8.250 nan 0.000 0.482 27 F N -2.919 117.020 119.950 -0.018 0.000 2.770 27 F HA 0.422 4.948 4.527 -0.003 0.000 0.313 27 F C -1.334 174.463 175.800 -0.005 0.000 1.154 27 F CA -1.041 56.949 58.000 -0.017 0.000 0.923 27 F CB 1.282 40.254 39.000 -0.046 0.000 1.301 27 F HN 0.246 nan 8.300 nan 0.000 0.449 28 S N 1.115 116.925 115.700 0.184 0.000 2.547 28 S HA 0.836 5.305 4.470 -0.002 0.000 0.281 28 S C -1.432 173.315 174.600 0.244 0.000 1.118 28 S CA -0.746 57.521 58.200 0.113 0.000 0.947 28 S CB 2.125 65.364 63.200 0.065 0.000 1.053 28 S HN 0.660 nan 8.310 nan 0.000 0.482 29 V N 2.116 122.180 119.914 0.250 0.000 2.709 29 V HA 0.686 4.805 4.120 -0.002 0.000 0.308 29 V C -0.500 175.738 176.094 0.240 0.000 1.062 29 V CA -0.647 61.848 62.300 0.325 0.000 0.901 29 V CB 2.130 34.248 31.823 0.491 0.000 1.003 29 V HN 0.842 nan 8.190 nan 0.000 0.425 30 S N 1.854 117.686 115.700 0.221 0.000 2.521 30 S HA 0.880 5.349 4.470 -0.002 0.000 0.295 30 S C 0.094 174.752 174.600 0.096 0.000 1.098 30 S CA -0.509 57.772 58.200 0.135 0.000 0.999 30 S CB 1.957 65.203 63.200 0.077 0.000 1.034 30 S HN 1.189 nan 8.310 nan 0.000 0.483 31 G N 1.384 110.180 108.800 -0.006 0.000 2.574 31 G HA2 0.754 4.713 3.960 -0.002 0.000 0.299 31 G HA3 0.754 4.713 3.960 -0.002 0.000 0.299 31 G C -1.658 173.057 174.900 -0.310 0.000 1.298 31 G CA -0.841 44.036 45.100 -0.373 0.000 0.952 31 G HN 0.623 nan 8.290 nan 0.000 0.477 32 E N -0.735 119.225 120.200 -0.400 0.000 2.383 32 E HA 0.768 5.116 4.350 -0.002 0.000 0.275 32 E C -0.240 176.165 176.600 -0.324 0.000 0.918 32 E CA -1.098 55.139 56.400 -0.271 0.000 0.764 32 E CB 2.760 32.356 29.700 -0.174 0.000 1.252 32 E HN 1.063 nan 8.360 nan 0.000 0.449 33 G N 0.666 109.321 108.800 -0.241 0.000 2.320 33 G HA2 0.304 4.263 3.960 -0.002 0.000 0.296 33 G HA3 0.304 4.263 3.960 -0.002 0.000 0.296 33 G C -1.618 173.161 174.900 -0.202 0.000 1.306 33 G CA -0.817 44.140 45.100 -0.239 0.000 0.836 33 G HN 0.464 nan 8.290 nan 0.000 0.517 34 E N -1.229 118.842 120.200 -0.215 0.000 2.299 34 E HA 0.666 5.015 4.350 -0.002 0.000 0.260 34 E C -0.367 176.019 176.600 -0.357 0.000 0.944 34 E CA -1.109 55.166 56.400 -0.207 0.000 0.815 34 E CB 2.497 32.117 29.700 -0.133 0.000 1.252 34 E HN 0.840 nan 8.360 nan 0.000 0.418 35 G N 0.461 109.026 108.800 -0.393 0.000 2.687 35 G HA2 0.368 4.326 3.960 -0.002 0.000 0.301 35 G HA3 0.368 4.326 3.960 -0.002 0.000 0.301 35 G C -1.538 173.309 174.900 -0.087 0.000 1.416 35 G CA -0.365 44.277 45.100 -0.763 0.000 1.005 35 G HN 0.360 nan 8.290 nan 0.000 0.509 36 D N 1.977 122.409 120.400 0.053 0.000 2.378 36 D HA 0.434 5.073 4.640 -0.002 0.000 0.265 36 D C 1.284 177.819 176.300 0.392 0.000 1.229 36 D CA -0.105 54.066 54.000 0.286 0.000 0.914 36 D CB 1.290 42.241 40.800 0.252 0.000 1.140 36 D HN 0.380 nan 8.370 nan 0.000 0.516 37 A N 2.008 125.143 122.820 0.525 0.000 2.076 37 A HA -0.157 4.161 4.320 -0.002 0.000 0.220 37 A C 1.982 179.679 177.584 0.189 0.000 1.160 37 A CA 1.614 53.875 52.037 0.375 0.000 0.653 37 A CB -0.312 18.865 19.000 0.295 0.000 0.801 37 A HN 0.503 nan 8.150 nan 0.000 0.455 38 T N -1.577 113.082 114.554 0.174 0.000 2.881 38 T HA -0.110 4.238 4.350 -0.002 0.000 0.270 38 T C 1.022 175.424 174.700 -0.497 0.000 1.068 38 T CA 1.671 63.697 62.100 -0.124 0.000 1.131 38 T CB -0.348 68.445 68.868 -0.124 0.000 0.871 38 T HN 0.717 nan 8.240 nan 0.000 0.479 39 Y N -0.456 119.925 120.300 0.136 0.000 2.481 39 Y HA 0.442 4.990 4.550 -0.002 0.000 0.247 39 Y C 1.694 177.705 175.900 0.184 0.000 1.151 39 Y CA -0.445 57.741 58.100 0.144 0.000 1.238 39 Y CB 0.361 38.919 38.460 0.162 0.000 1.179 39 Y HN 0.197 nan 8.280 nan 0.000 0.524 40 G N 1.548 110.488 108.800 0.235 0.000 2.198 40 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.260 40 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.260 40 G C 0.065 175.075 174.900 0.183 0.000 1.025 40 G CA 0.266 45.477 45.100 0.185 0.000 0.769 40 G HN 0.343 nan 8.290 nan 0.000 0.507 41 K N -0.192 120.303 120.400 0.158 0.000 2.159 41 K HA 0.741 5.060 4.320 -0.002 0.000 0.266 41 K C -0.060 176.414 176.600 -0.210 0.000 0.975 41 K CA -0.823 55.401 56.287 -0.106 0.000 0.865 41 K CB 0.581 33.080 32.500 -0.001 0.000 1.087 41 K HN 0.149 nan 8.250 nan 0.000 0.446 42 L N 3.179 124.201 121.223 -0.334 0.000 2.385 42 L HA 0.432 4.770 4.340 -0.002 0.000 0.273 42 L C -0.977 175.720 176.870 -0.290 0.000 0.990 42 L CA -0.709 53.944 54.840 -0.311 0.000 0.821 42 L CB 2.446 44.384 42.059 -0.202 0.000 1.279 42 L HN 0.721 nan 8.230 nan 0.000 0.412 43 T N 4.371 118.767 114.554 -0.264 0.000 2.965 43 T HA 0.607 4.956 4.350 -0.002 0.000 0.306 43 T C -0.692 173.866 174.700 -0.237 0.000 0.991 43 T CA -0.483 61.484 62.100 -0.221 0.000 1.001 43 T CB 1.444 70.196 68.868 -0.193 0.000 0.984 43 T HN 0.122 nan 8.240 nan 0.000 0.446 44 L N 2.212 123.289 121.223 -0.243 0.000 2.359 44 L HA 0.721 5.060 4.340 -0.002 0.000 0.256 44 L C -0.328 176.258 176.870 -0.474 0.000 1.026 44 L CA -1.031 53.554 54.840 -0.425 0.000 0.828 44 L CB 2.396 44.111 42.059 -0.575 0.000 1.406 44 L HN 0.587 nan 8.230 nan 0.000 0.413 45 K N 0.676 120.648 120.400 -0.712 0.000 2.482 45 K HA 0.700 5.019 4.320 -0.002 0.000 0.251 45 K C -1.915 174.206 176.600 -0.797 0.000 0.936 45 K CA -0.302 55.669 56.287 -0.527 0.000 0.791 45 K CB 1.685 34.022 32.500 -0.272 0.000 1.213 45 K HN 0.268 nan 8.250 nan 0.000 0.428 46 F N 4.226 124.049 119.950 -0.211 0.000 2.532 46 F HA 0.558 5.084 4.527 -0.002 0.000 0.321 46 F C -0.346 175.419 175.800 -0.058 0.000 1.089 46 F CA -1.088 56.790 58.000 -0.203 0.000 0.926 46 F CB 1.461 40.266 39.000 -0.325 0.000 1.168 46 F HN 0.147 nan 8.300 nan 0.000 0.459 47 I N 1.780 122.525 120.570 0.291 0.000 2.545 47 I HA 0.191 4.359 4.170 -0.002 0.000 0.292 47 I C -0.619 175.761 176.117 0.438 0.000 1.040 47 I CA -1.237 60.265 61.300 0.337 0.000 1.068 47 I CB 1.460 39.562 38.000 0.171 0.000 1.251 47 I HN 0.687 nan 8.210 nan 0.000 0.424 48 C N 6.202 125.802 119.300 0.500 0.000 2.192 48 C HA 0.289 4.747 4.460 -0.002 0.000 0.337 48 C C 1.864 176.993 174.990 0.232 0.000 1.103 48 C CA 0.026 59.257 59.018 0.355 0.000 1.581 48 C CB -1.246 26.629 27.740 0.226 0.000 2.070 48 C HN 0.991 nan 8.230 nan 0.000 0.485 49 T N 1.152 115.824 114.554 0.197 0.000 2.929 49 T HA -0.163 4.186 4.350 -0.002 0.000 0.271 49 T C 1.318 176.085 174.700 0.112 0.000 1.085 49 T CA 1.975 64.155 62.100 0.134 0.000 1.125 49 T CB -0.589 68.345 68.868 0.110 0.000 0.874 49 T HN 0.871 nan 8.240 nan 0.000 0.494 50 T N -2.048 112.582 114.554 0.128 0.000 3.144 50 T HA 0.594 4.942 4.350 -0.002 0.000 0.249 50 T C 1.265 176.018 174.700 0.089 0.000 1.089 50 T CA 0.136 62.299 62.100 0.106 0.000 0.989 50 T CB -0.076 68.870 68.868 0.130 0.000 0.992 50 T HN 0.883 nan 8.240 nan 0.000 0.540 51 G N 0.849 109.702 108.800 0.089 0.000 2.254 51 G HA2 0.064 4.022 3.960 -0.002 0.000 0.193 51 G HA3 0.064 4.022 3.960 -0.002 0.000 0.193 51 G C -0.944 173.989 174.900 0.055 0.000 1.233 51 G CA -0.373 44.766 45.100 0.065 0.000 1.290 51 G HN 0.420 nan 8.290 nan 0.000 0.517 52 K N 0.039 120.444 120.400 0.010 0.000 2.201 52 K HA 0.661 4.979 4.320 -0.002 0.000 0.278 52 K C 0.110 176.626 176.600 -0.139 0.000 1.027 52 K CA -0.262 56.002 56.287 -0.038 0.000 0.909 52 K CB 0.829 33.294 32.500 -0.059 0.000 1.062 52 K HN 1.243 nan 8.250 nan 0.000 0.465 53 L N 7.570 128.643 121.223 -0.249 0.000 2.477 53 L HA 0.299 4.637 4.340 -0.002 0.000 0.272 53 L C -1.389 175.187 176.870 -0.489 0.000 1.157 53 L CA -1.115 53.399 54.840 -0.544 0.000 0.889 53 L CB 1.067 42.557 42.059 -0.949 0.000 1.158 53 L HN 0.594 nan 8.230 nan 0.000 0.473 54 P HA -0.104 nan 4.420 nan 0.000 0.218 54 P C 0.254 177.313 177.300 -0.403 0.000 1.149 54 P CA 1.171 64.011 63.100 -0.433 0.000 0.817 54 P CB -0.240 31.193 31.700 -0.446 0.000 0.785 55 V N -5.599 113.952 119.914 -0.605 0.000 3.345 55 V HA 0.688 4.807 4.120 -0.002 0.000 0.308 55 V C -2.839 173.008 176.094 -0.412 0.000 1.168 55 V CA -2.943 59.020 62.300 -0.562 0.000 1.024 55 V CB 0.616 32.139 31.823 -0.501 0.000 1.211 55 V HN -0.284 nan 8.190 nan 0.000 0.461 56 P HA 0.318 nan 4.420 nan 0.000 0.293 56 P C -0.243 177.044 177.300 -0.023 0.000 1.300 56 P CA -0.130 62.918 63.100 -0.087 0.000 0.792 56 P CB 0.783 32.453 31.700 -0.050 0.000 0.925 57 W N 5.046 126.411 121.300 0.107 0.000 2.290 57 W HA -0.213 4.445 4.660 -0.002 0.000 0.323 57 W C -0.551 176.029 176.519 0.102 0.000 1.260 57 W CA 1.799 59.227 57.345 0.138 0.000 1.266 57 W CB -2.691 26.940 29.460 0.285 0.000 1.149 57 W HN 0.498 nan 8.180 nan 0.000 0.482 58 P HA -0.236 nan 4.420 nan 0.000 0.218 58 P C 1.421 178.948 177.300 0.378 0.000 1.146 58 P CA 2.925 66.262 63.100 0.396 0.000 0.820 58 P CB -0.767 31.199 31.700 0.443 0.000 0.778 59 T N -3.784 110.865 114.554 0.158 0.000 3.007 59 T HA -0.027 4.322 4.350 -0.002 0.000 0.270 59 T C 1.611 176.457 174.700 0.244 0.000 1.107 59 T CA 0.820 63.014 62.100 0.158 0.000 1.118 59 T CB -0.970 67.903 68.868 0.009 0.000 0.889 59 T HN 0.110 nan 8.240 nan 0.000 0.506 60 L N 0.145 121.377 121.223 0.016 0.000 2.408 60 L HA 0.178 4.517 4.340 -0.002 0.000 0.215 60 L C 2.630 179.267 176.870 -0.390 0.000 1.081 60 L CA -0.058 54.535 54.840 -0.412 0.000 0.840 60 L CB -0.559 40.838 42.059 -1.102 0.000 1.002 60 L HN 0.054 nan 8.230 nan 0.000 0.468 61 V N 1.140 121.009 119.914 -0.075 0.000 2.243 61 V HA -0.452 3.666 4.120 -0.002 0.000 0.258 61 V C 2.762 178.852 176.094 -0.006 0.000 1.073 61 V CA 2.992 65.259 62.300 -0.054 0.000 1.069 61 V CB -1.297 30.336 31.823 -0.318 0.000 0.681 61 V HN 0.725 nan 8.190 nan 0.000 0.457 62 T N -4.037 110.563 114.554 0.078 0.000 2.962 62 T HA -0.152 4.197 4.350 -0.002 0.000 0.270 62 T C 1.621 176.401 174.700 0.133 0.000 1.088 62 T CA 1.756 63.916 62.100 0.101 0.000 1.127 62 T CB -0.431 68.567 68.868 0.217 0.000 0.883 62 T HN 0.514 nan 8.240 nan 0.000 0.493 63 T N 0.951 115.547 114.554 0.070 0.000 2.937 63 T HA 0.278 4.626 4.350 -0.002 0.000 0.260 63 T C 0.604 175.384 174.700 0.134 0.000 1.051 63 T CA 0.200 62.331 62.100 0.052 0.000 1.141 63 T CB -0.344 68.461 68.868 -0.105 0.000 0.879 63 T HN 0.414 nan 8.240 nan 0.000 0.459 69 Q N 0.023 119.771 119.800 -0.086 0.000 2.449 69 Q HA -0.199 4.140 4.340 -0.002 0.000 0.214 69 Q C 2.071 177.724 176.000 -0.578 0.000 0.986 69 Q CA 1.839 57.352 55.803 -0.484 0.000 0.893 69 Q CB -0.208 27.932 28.738 -0.998 0.000 0.940 69 Q HN 0.919 nan 8.270 nan 0.000 0.477 70 C N -1.610 117.497 119.300 -0.322 0.000 2.491 70 C HA 0.057 4.516 4.460 -0.002 0.000 0.277 70 C C 1.580 176.150 174.990 -0.700 0.000 1.455 70 C CA -0.473 58.313 59.018 -0.387 0.000 1.758 70 C CB -1.332 26.230 27.740 -0.297 0.000 1.745 70 C HN 0.224 nan 8.230 nan 0.000 0.558 71 F N 1.956 121.823 119.950 -0.139 0.000 2.732 71 F HA 0.457 4.983 4.527 -0.002 0.000 0.303 71 F C 1.772 177.533 175.800 -0.065 0.000 1.110 71 F CA -0.016 57.944 58.000 -0.067 0.000 1.355 71 F CB -0.692 38.321 39.000 0.021 0.000 1.081 71 F HN 0.220 nan 8.300 nan 0.000 0.565 72 A N 1.178 124.007 122.820 0.015 0.000 2.466 72 A HA 0.215 4.534 4.320 -0.002 0.000 0.238 72 A C 0.717 178.365 177.584 0.105 0.000 1.074 72 A CA -0.334 51.722 52.037 0.032 0.000 0.774 72 A CB 0.105 19.180 19.000 0.126 0.000 1.015 72 A HN 0.411 nan 8.150 nan 0.000 0.498 73 R N 1.783 122.299 120.500 0.026 0.000 2.215 73 R HA 0.384 4.722 4.340 -0.002 0.000 0.336 73 R C -1.844 174.445 176.300 -0.018 0.000 0.996 73 R CA -0.273 55.849 56.100 0.037 0.000 0.847 73 R CB 0.247 30.544 30.300 -0.006 0.000 1.127 73 R HN 0.651 nan 8.270 nan 0.000 0.465 74 Y N 6.290 126.534 120.300 -0.094 0.000 2.383 74 Y HA 0.284 4.832 4.550 -0.002 0.000 0.344 74 Y C -1.719 174.102 175.900 -0.131 0.000 0.986 74 Y CA -2.346 55.682 58.100 -0.120 0.000 1.175 74 Y CB 1.041 39.434 38.460 -0.112 0.000 1.152 74 Y HN 0.592 nan 8.280 nan 0.000 0.511 75 P HA -0.150 nan 4.420 nan 0.000 0.267 75 P C 0.910 178.173 177.300 -0.062 0.000 1.195 75 P CA 0.332 63.385 63.100 -0.079 0.000 0.773 75 P CB 0.907 32.539 31.700 -0.113 0.000 0.837 76 D N 2.170 122.594 120.400 0.041 0.000 2.106 76 D HA -0.257 4.382 4.640 -0.002 0.000 0.191 76 D C 1.405 177.724 176.300 0.032 0.000 0.997 76 D CA 1.575 55.601 54.000 0.044 0.000 0.834 76 D CB -0.297 40.543 40.800 0.066 0.000 0.956 76 D HN 0.602 nan 8.370 nan 0.000 0.448 77 H N 0.075 119.153 119.070 0.014 0.000 2.518 77 H HA -0.108 4.447 4.556 -0.002 0.000 0.294 77 H C 1.634 176.992 175.328 0.050 0.000 1.083 77 H CA 0.848 56.908 56.048 0.020 0.000 1.264 77 H CB -0.643 29.126 29.762 0.012 0.000 1.370 77 H HN 0.317 nan 8.280 nan 0.000 0.560 78 M N 0.341 119.722 119.600 -0.366 0.000 2.371 78 M HA 0.080 4.558 4.480 -0.002 0.000 0.246 78 M C 1.453 177.787 176.300 0.056 0.000 1.103 78 M CA -0.190 55.041 55.300 -0.115 0.000 1.010 78 M CB 0.490 32.944 32.600 -0.244 0.000 1.457 78 M HN -0.059 nan 8.290 nan 0.000 0.486 79 K N 1.346 121.738 120.400 -0.013 0.000 2.163 79 K HA -0.209 4.110 4.320 -0.002 0.000 0.210 79 K C 1.473 177.971 176.600 -0.170 0.000 1.048 79 K CA 1.608 57.852 56.287 -0.071 0.000 0.928 79 K CB -0.788 31.673 32.500 -0.066 0.000 0.716 79 K HN 0.576 nan 8.250 nan 0.000 0.459 80 R N 0.473 120.843 120.500 -0.216 0.000 2.343 80 R HA 0.021 4.360 4.340 -0.002 0.000 0.202 80 R C 0.767 176.750 176.300 -0.529 0.000 1.023 80 R CA 0.775 56.668 56.100 -0.345 0.000 1.084 80 R CB -0.287 29.804 30.300 -0.348 0.000 0.956 80 R HN 0.288 nan 8.270 nan 0.000 0.478 81 H N -0.660 118.331 119.070 -0.132 0.000 3.058 81 H HA 0.132 4.686 4.556 -0.002 0.000 0.266 81 H C -0.442 174.777 175.328 -0.182 0.000 1.135 81 H CA -0.504 55.475 56.048 -0.114 0.000 1.174 81 H CB 0.571 30.208 29.762 -0.207 0.000 1.581 81 H HN 0.188 nan 8.280 nan 0.000 0.553 82 D N 1.205 121.364 120.400 -0.402 0.000 2.359 82 D HA -0.055 4.583 4.640 -0.002 0.000 0.250 82 D C 0.862 176.969 176.300 -0.321 0.000 1.264 82 D CA -0.195 53.398 54.000 -0.677 0.000 0.911 82 D CB 0.021 40.313 40.800 -0.847 0.000 1.056 82 D HN 0.207 nan 8.370 nan 0.000 0.499 83 F N 4.100 123.756 119.950 -0.491 0.000 2.219 83 F HA -0.064 4.462 4.527 -0.002 0.000 0.294 83 F C 1.333 176.785 175.800 -0.580 0.000 1.086 83 F CA 0.736 58.398 58.000 -0.564 0.000 1.330 83 F CB -0.093 38.535 39.000 -0.621 0.000 1.047 83 F HN 0.214 nan 8.300 nan 0.000 0.495 84 F N 1.596 121.500 119.950 -0.077 0.000 2.043 84 F HA -0.214 4.311 4.527 -0.002 0.000 0.297 84 F C 2.355 178.062 175.800 -0.156 0.000 1.121 84 F CA 1.907 59.806 58.000 -0.168 0.000 1.199 84 F CB -1.143 37.855 39.000 -0.003 0.000 0.968 84 F HN -0.162 nan 8.300 nan 0.000 0.478 85 K N 0.343 120.696 120.400 -0.077 0.000 2.147 85 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 85 K C 2.323 178.898 176.600 -0.041 0.000 1.049 85 K CA 1.494 57.723 56.287 -0.096 0.000 0.936 85 K CB -0.449 31.892 32.500 -0.265 0.000 0.722 85 K HN 0.370 nan 8.250 nan 0.000 0.446 86 S N 1.049 116.630 115.700 -0.199 0.000 2.402 86 S HA -0.096 4.373 4.470 -0.002 0.000 0.229 86 S C 2.150 176.632 174.600 -0.197 0.000 1.021 86 S CA 0.957 59.033 58.200 -0.206 0.000 0.974 86 S CB -0.168 62.886 63.200 -0.245 0.000 0.800 86 S HN 0.269 nan 8.310 nan 0.000 0.484 87 A N 1.200 123.843 122.820 -0.295 0.000 2.239 87 A HA 0.325 4.644 4.320 -0.002 0.000 0.209 87 A C 1.018 178.631 177.584 0.048 0.000 1.171 87 A CA 0.383 52.319 52.037 -0.168 0.000 0.768 87 A CB -0.444 18.436 19.000 -0.199 0.000 0.790 87 A HN 0.530 nan 8.150 nan 0.000 0.478 88 M N -0.875 118.791 119.600 0.109 0.000 2.471 88 M HA 0.287 4.766 4.480 -0.002 0.000 0.309 88 M C -1.869 174.478 176.300 0.078 0.000 1.186 88 M CA -2.504 52.905 55.300 0.180 0.000 1.008 88 M CB 0.066 32.889 32.600 0.371 0.000 1.551 88 M HN -0.141 nan 8.290 nan 0.000 0.477 89 P HA 0.001 nan 4.420 nan 0.000 0.236 89 P C 0.568 177.955 177.300 0.145 0.000 1.177 89 P CA 0.885 64.058 63.100 0.121 0.000 0.773 89 P CB 0.187 31.867 31.700 -0.032 0.000 0.878 90 E N 0.608 120.857 120.200 0.082 0.000 2.048 90 E HA 0.041 4.390 4.350 -0.002 0.000 0.202 90 E C 1.468 178.114 176.600 0.076 0.000 1.021 90 E CA 1.882 58.323 56.400 0.069 0.000 0.825 90 E CB -0.975 28.756 29.700 0.050 0.000 0.756 90 E HN 0.354 nan 8.360 nan 0.000 0.454 91 G N -1.420 107.434 108.800 0.090 0.000 2.422 91 G HA2 0.137 4.095 3.960 -0.002 0.000 0.607 91 G HA3 0.137 4.095 3.960 -0.002 0.000 0.607 91 G C -1.303 173.671 174.900 0.124 0.000 1.270 91 G CA -0.576 44.538 45.100 0.022 0.000 0.992 91 G HN 0.425 nan 8.290 nan 0.000 0.499 92 Y N -3.692 116.680 120.300 0.120 0.000 2.689 92 Y HA 0.723 5.272 4.550 -0.002 0.000 0.333 92 Y C -0.515 175.493 175.900 0.179 0.000 1.208 92 Y CA -1.479 56.720 58.100 0.165 0.000 1.055 92 Y CB 0.875 39.489 38.460 0.256 0.000 1.304 92 Y HN 0.849 nan 8.280 nan 0.000 0.455 93 V N 2.359 122.541 119.914 0.447 0.000 2.394 93 V HA 0.382 4.501 4.120 -0.002 0.000 0.282 93 V C -0.556 175.787 176.094 0.415 0.000 1.031 93 V CA -0.431 62.063 62.300 0.323 0.000 0.881 93 V CB 1.218 33.163 31.823 0.202 0.000 0.982 93 V HN 0.786 nan 8.190 nan 0.000 0.451 94 Q N 3.863 123.880 119.800 0.363 0.000 2.368 94 Q HA 0.448 4.787 4.340 -0.002 0.000 0.263 94 Q C -0.667 175.470 176.000 0.228 0.000 1.009 94 Q CA -0.321 55.691 55.803 0.348 0.000 0.818 94 Q CB 1.244 30.227 28.738 0.408 0.000 1.239 94 Q HN 0.786 nan 8.270 nan 0.000 0.464 95 E N 2.988 123.304 120.200 0.194 0.000 2.195 95 E HA 0.559 4.907 4.350 -0.002 0.000 0.271 95 E C -0.989 175.699 176.600 0.148 0.000 0.923 95 E CA -0.785 55.704 56.400 0.148 0.000 0.790 95 E CB 1.951 31.723 29.700 0.120 0.000 1.155 95 E HN 0.403 nan 8.360 nan 0.000 0.402 96 R N 0.674 121.246 120.500 0.119 0.000 2.740 96 R HA 0.476 4.814 4.340 -0.002 0.000 0.273 96 R C -1.431 174.895 176.300 0.043 0.000 0.998 96 R CA -0.627 55.538 56.100 0.109 0.000 0.900 96 R CB 2.468 32.850 30.300 0.137 0.000 1.223 96 R HN 0.420 nan 8.270 nan 0.000 0.466 97 T N 3.207 117.766 114.554 0.008 0.000 2.949 97 T HA 0.480 4.829 4.350 -0.002 0.000 0.300 97 T C -0.492 174.033 174.700 -0.292 0.000 0.988 97 T CA -0.460 61.543 62.100 -0.162 0.000 0.993 97 T CB 0.739 69.514 68.868 -0.155 0.000 0.984 97 T HN 0.314 nan 8.240 nan 0.000 0.442 98 I N 3.732 124.033 120.570 -0.449 0.000 2.411 98 I HA 0.428 4.596 4.170 -0.002 0.000 0.284 98 I C -0.931 174.764 176.117 -0.703 0.000 1.012 98 I CA -0.786 60.132 61.300 -0.637 0.000 1.119 98 I CB 1.145 38.758 38.000 -0.646 0.000 1.261 98 I HN 0.528 nan 8.210 nan 0.000 0.448 99 F N 5.819 125.535 119.950 -0.390 0.000 2.405 99 F HA 0.430 4.956 4.527 -0.002 0.000 0.355 99 F C -0.116 175.401 175.800 -0.473 0.000 1.121 99 F CA -0.472 57.359 58.000 -0.281 0.000 1.112 99 F CB 0.726 39.651 39.000 -0.124 0.000 1.126 99 F HN 0.211 nan 8.300 nan 0.000 0.481 100 F N 1.680 121.615 119.950 -0.025 0.000 2.405 100 F HA 0.266 4.791 4.527 -0.002 0.000 0.355 100 F C 0.455 176.233 175.800 -0.036 0.000 1.121 100 F CA -0.952 57.017 58.000 -0.053 0.000 1.112 100 F CB 1.075 40.016 39.000 -0.098 0.000 1.126 100 F HN 0.179 nan 8.300 nan 0.000 0.481 101 K N 3.482 123.947 120.400 0.109 0.000 2.491 101 K HA -0.042 4.276 4.320 -0.002 0.000 0.279 101 K C 0.160 176.787 176.600 0.045 0.000 1.026 101 K CA 0.351 56.669 56.287 0.052 0.000 1.070 101 K CB -0.809 31.709 32.500 0.030 0.000 0.887 101 K HN 0.808 nan 8.250 nan 0.000 0.481 102 D N 1.415 121.820 120.400 0.008 0.000 2.870 102 D HA -0.172 4.466 4.640 -0.002 0.000 0.228 102 D C -0.079 176.200 176.300 -0.034 0.000 1.147 102 D CA 1.704 55.697 54.000 -0.013 0.000 0.757 102 D CB -0.623 40.173 40.800 -0.005 0.000 1.091 102 D HN 0.779 nan 8.370 nan 0.000 0.429 103 D N -2.015 118.346 120.400 -0.064 0.000 3.103 103 D HA 0.496 5.135 4.640 -0.002 0.000 0.337 103 D C 0.676 176.704 176.300 -0.453 0.000 1.356 103 D CA 0.288 54.167 54.000 -0.201 0.000 0.951 103 D CB 0.503 41.217 40.800 -0.144 0.000 1.438 103 D HN 0.007 nan 8.370 nan 0.000 0.562 104 G N -0.748 107.291 108.800 -1.267 0.000 2.525 104 G HA2 0.466 4.424 3.960 -0.002 0.000 0.276 104 G HA3 0.466 4.424 3.960 -0.002 0.000 0.276 104 G C -0.593 173.703 174.900 -1.006 0.000 1.388 104 G CA -0.151 43.792 45.100 -1.929 0.000 1.050 104 G HN 0.681 nan 8.290 nan 0.000 0.520 105 N N -2.865 115.568 118.700 -0.446 0.000 2.406 105 N HA 0.321 5.060 4.740 -0.002 0.000 0.283 105 N C -1.748 173.979 175.510 0.362 0.000 1.074 105 N CA -0.808 52.286 53.050 0.073 0.000 0.916 105 N CB 1.275 39.630 38.487 -0.222 0.000 1.639 105 N HN 0.297 nan 8.380 nan 0.000 0.485 106 Y N 0.674 121.142 120.300 0.281 0.000 2.299 106 Y HA 0.502 5.050 4.550 -0.002 0.000 0.326 106 Y C 0.176 176.056 175.900 -0.034 0.000 1.164 106 Y CA -0.726 57.464 58.100 0.149 0.000 1.234 106 Y CB 1.213 39.776 38.460 0.172 0.000 1.219 106 Y HN 0.542 nan 8.280 nan 0.000 0.497 107 K N 1.305 121.778 120.400 0.123 0.000 2.413 107 K HA 0.463 4.781 4.320 -0.002 0.000 0.257 107 K C -0.553 176.062 176.600 0.026 0.000 0.946 107 K CA -0.509 55.796 56.287 0.031 0.000 0.823 107 K CB 1.252 33.761 32.500 0.014 0.000 1.109 107 K HN 0.717 nan 8.250 nan 0.000 0.427 108 T N 0.444 115.020 114.554 0.037 0.000 2.887 108 T HA 0.592 4.940 4.350 -0.002 0.000 0.288 108 T C -0.753 173.982 174.700 0.058 0.000 1.021 108 T CA -0.958 61.165 62.100 0.037 0.000 1.000 108 T CB 1.388 70.288 68.868 0.054 0.000 1.034 108 T HN 0.472 nan 8.240 nan 0.000 0.467 109 R N 1.369 121.900 120.500 0.051 0.000 2.515 109 R HA 0.682 5.020 4.340 -0.002 0.000 0.291 109 R C -1.560 174.784 176.300 0.073 0.000 1.046 109 R CA -0.564 55.577 56.100 0.069 0.000 0.914 109 R CB 1.613 31.945 30.300 0.054 0.000 1.191 109 R HN 1.012 nan 8.270 nan 0.000 0.435 110 A N 3.403 126.284 122.820 0.102 0.000 2.498 110 A HA 0.547 4.866 4.320 -0.002 0.000 0.298 110 A C -1.306 176.333 177.584 0.091 0.000 1.075 110 A CA -0.730 51.364 52.037 0.096 0.000 0.714 110 A CB 1.903 20.974 19.000 0.118 0.000 1.299 110 A HN 0.715 nan 8.150 nan 0.000 0.407 111 E N 0.489 120.719 120.200 0.051 0.000 2.165 111 E HA 0.456 4.805 4.350 -0.002 0.000 0.266 111 E C -1.213 175.354 176.600 -0.056 0.000 0.889 111 E CA -0.626 55.781 56.400 0.011 0.000 0.756 111 E CB 2.191 31.901 29.700 0.016 0.000 1.131 111 E HN 0.635 nan 8.360 nan 0.000 0.411 112 V N 2.602 122.403 119.914 -0.189 0.000 2.448 112 V HA 0.718 4.836 4.120 -0.002 0.000 0.295 112 V C -0.947 174.968 176.094 -0.299 0.000 1.025 112 V CA -0.191 61.944 62.300 -0.274 0.000 0.859 112 V CB 0.920 32.564 31.823 -0.298 0.000 0.988 112 V HN 0.754 nan 8.190 nan 0.000 0.431 113 K N 4.631 124.913 120.400 -0.196 0.000 2.454 113 K HA 0.612 4.930 4.320 -0.002 0.000 0.279 113 K C -1.585 174.896 176.600 -0.198 0.000 1.020 113 K CA -0.873 55.341 56.287 -0.122 0.000 0.850 113 K CB 1.184 33.671 32.500 -0.022 0.000 1.529 113 K HN 0.427 nan 8.250 nan 0.000 0.390 114 F N 1.061 120.993 119.950 -0.028 0.000 2.450 114 F HA 0.367 4.893 4.527 -0.003 0.000 0.332 114 F C -0.189 175.597 175.800 -0.023 0.000 1.093 114 F CA -0.291 57.690 58.000 -0.032 0.000 1.003 114 F CB 1.781 40.746 39.000 -0.058 0.000 1.151 114 F HN 0.270 nan 8.300 nan 0.000 0.474 115 E N 2.525 122.843 120.200 0.196 0.000 2.235 115 E HA 0.370 4.719 4.350 -0.002 0.000 0.252 115 E C 0.577 177.253 176.600 0.127 0.000 0.886 115 E CA 0.009 56.478 56.400 0.114 0.000 0.767 115 E CB 1.419 31.152 29.700 0.055 0.000 1.205 115 E HN 0.819 nan 8.360 nan 0.000 0.421 116 G N 5.034 113.890 108.800 0.093 0.000 2.634 116 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.318 116 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.318 116 G C 0.358 175.318 174.900 0.099 0.000 1.207 116 G CA 0.934 46.070 45.100 0.061 0.000 0.987 116 G HN 0.623 nan 8.290 nan 0.000 0.547 117 D N -0.342 120.126 120.400 0.113 0.000 2.538 117 D HA 0.391 5.029 4.640 -0.002 0.000 0.231 117 D C 0.479 176.956 176.300 0.295 0.000 1.229 117 D CA 0.626 54.724 54.000 0.162 0.000 0.828 117 D CB 0.135 40.948 40.800 0.022 0.000 1.035 117 D HN 0.426 nan 8.370 nan 0.000 0.495 118 T N 1.658 116.356 114.554 0.240 0.000 2.771 118 T HA 0.248 4.597 4.350 -0.002 0.000 0.281 118 T C -0.335 174.334 174.700 -0.052 0.000 0.982 118 T CA -0.733 61.429 62.100 0.104 0.000 0.978 118 T CB 1.255 70.149 68.868 0.042 0.000 0.930 118 T HN 0.124 nan 8.240 nan 0.000 0.447 119 L N 6.178 127.255 121.223 -0.243 0.000 2.361 119 L HA 0.427 4.766 4.340 -0.002 0.000 0.278 119 L C -0.682 176.056 176.870 -0.220 0.000 1.113 119 L CA 0.185 54.689 54.840 -0.559 0.000 0.849 119 L CB 0.294 42.064 42.059 -0.481 0.000 1.155 119 L HN 0.362 nan 8.230 nan 0.000 0.452 120 V N 5.784 125.572 119.914 -0.210 0.000 2.513 120 V HA 0.404 4.523 4.120 -0.002 0.000 0.299 120 V C -0.158 175.901 176.094 -0.060 0.000 1.035 120 V CA -0.794 61.454 62.300 -0.087 0.000 0.889 120 V CB 2.019 33.812 31.823 -0.051 0.000 0.988 120 V HN 0.840 nan 8.190 nan 0.000 0.440 121 N N 2.891 121.591 118.700 0.001 0.000 2.576 121 N HA 0.339 5.078 4.740 -0.002 0.000 0.269 121 N C -0.850 174.700 175.510 0.066 0.000 1.058 121 N CA -0.445 52.628 53.050 0.038 0.000 0.860 121 N CB 1.341 39.885 38.487 0.095 0.000 1.249 121 N HN 0.384 nan 8.380 nan 0.000 0.525 122 R N 2.668 123.197 120.500 0.049 0.000 2.294 122 R HA 0.626 4.965 4.340 -0.002 0.000 0.319 122 R C -0.246 176.094 176.300 0.066 0.000 0.984 122 R CA -0.501 55.632 56.100 0.055 0.000 0.861 122 R CB 0.200 30.521 30.300 0.034 0.000 1.104 122 R HN 0.541 nan 8.270 nan 0.000 0.451 123 I N 0.375 120.990 120.570 0.075 0.000 2.545 123 I HA 0.326 4.495 4.170 -0.002 0.000 0.292 123 I C -0.015 176.112 176.117 0.016 0.000 1.040 123 I CA -0.647 60.691 61.300 0.064 0.000 1.068 123 I CB 2.733 40.793 38.000 0.101 0.000 1.251 123 I HN 0.394 nan 8.210 nan 0.000 0.424 124 E N 5.751 125.951 120.200 -0.001 0.000 2.133 124 E HA 0.557 4.905 4.350 -0.002 0.000 0.274 124 E C -0.892 175.667 176.600 -0.068 0.000 0.930 124 E CA -0.692 55.683 56.400 -0.041 0.000 0.770 124 E CB 2.235 31.920 29.700 -0.026 0.000 1.104 124 E HN 0.516 nan 8.360 nan 0.000 0.403 125 L N 2.605 123.744 121.223 -0.140 0.000 2.346 125 L HA 0.738 5.077 4.340 -0.002 0.000 0.276 125 L C -0.680 176.080 176.870 -0.184 0.000 1.006 125 L CA -0.733 54.001 54.840 -0.177 0.000 0.817 125 L CB 1.567 43.459 42.059 -0.279 0.000 1.272 125 L HN 0.388 nan 8.230 nan 0.000 0.421 126 K N 3.166 123.500 120.400 -0.109 0.000 2.463 126 K HA 0.732 5.051 4.320 -0.002 0.000 0.255 126 K C -0.886 175.737 176.600 0.039 0.000 0.942 126 K CA -0.353 55.904 56.287 -0.051 0.000 0.814 126 K CB 2.012 34.504 32.500 -0.014 0.000 1.122 126 K HN 0.699 nan 8.250 nan 0.000 0.425 127 G N 4.655 113.508 108.800 0.089 0.000 2.590 127 G HA2 0.684 4.643 3.960 -0.002 0.000 0.310 127 G HA3 0.684 4.643 3.960 -0.002 0.000 0.310 127 G C -0.953 174.169 174.900 0.369 0.000 1.347 127 G CA -0.777 44.526 45.100 0.339 0.000 0.963 127 G HN 0.703 nan 8.290 nan 0.000 0.494 128 I N -1.338 119.507 120.570 0.459 0.000 3.074 128 I HA 0.752 4.921 4.170 -0.002 0.000 0.310 128 I C -0.544 175.677 176.117 0.174 0.000 1.153 128 I CA -0.990 60.500 61.300 0.316 0.000 0.993 128 I CB 2.689 40.779 38.000 0.149 0.000 1.237 128 I HN 0.440 nan 8.210 nan 0.000 0.443 129 D N 1.065 121.521 120.400 0.093 0.000 3.017 129 D HA -0.166 4.472 4.640 -0.002 0.000 0.220 129 D C -0.873 175.288 176.300 -0.232 0.000 1.141 129 D CA 1.052 55.006 54.000 -0.076 0.000 0.848 129 D CB -1.159 39.560 40.800 -0.135 0.000 1.102 129 D HN 0.445 nan 8.370 nan 0.000 0.427 130 F N 0.906 120.853 119.950 -0.005 0.000 2.384 130 F HA 0.295 4.821 4.527 -0.002 0.000 0.338 130 F C 1.525 177.301 175.800 -0.040 0.000 1.103 130 F CA -0.275 57.694 58.000 -0.051 0.000 1.157 130 F CB 0.798 39.743 39.000 -0.092 0.000 1.167 130 F HN -0.406 nan 8.300 nan 0.000 0.529 131 K N 1.642 122.089 120.400 0.079 0.000 2.349 131 K HA 0.073 4.392 4.320 -0.002 0.000 0.288 131 K C 1.075 177.705 176.600 0.050 0.000 1.058 131 K CA -0.054 56.258 56.287 0.042 0.000 0.953 131 K CB 0.976 33.479 32.500 0.004 0.000 0.997 131 K HN 0.588 nan 8.250 nan 0.000 0.477 132 E N 1.330 121.557 120.200 0.045 0.000 2.171 132 E HA -0.179 4.169 4.350 -0.002 0.000 0.197 132 E C 0.788 177.389 176.600 0.001 0.000 0.997 132 E CA 1.797 58.214 56.400 0.027 0.000 0.810 132 E CB -0.333 29.392 29.700 0.041 0.000 0.738 132 E HN 0.755 nan 8.360 nan 0.000 0.467 133 D N -0.851 119.552 120.400 0.005 0.000 2.388 133 D HA 0.171 4.809 4.640 -0.002 0.000 0.221 133 D C 0.846 177.141 176.300 -0.008 0.000 1.133 133 D CA 0.180 54.179 54.000 -0.001 0.000 0.831 133 D CB -0.325 40.478 40.800 0.005 0.000 0.962 133 D HN 0.224 nan 8.370 nan 0.000 0.502 134 G N 0.311 109.103 108.800 -0.013 0.000 2.611 134 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.273 134 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.273 134 G C 0.935 175.809 174.900 -0.043 0.000 1.305 134 G CA -0.489 44.600 45.100 -0.018 0.000 1.010 134 G HN -0.026 nan 8.290 nan 0.000 0.509 135 N N -0.813 117.860 118.700 -0.045 0.000 2.120 135 N HA -0.102 4.637 4.740 -0.002 0.000 0.188 135 N C 2.213 177.640 175.510 -0.138 0.000 1.024 135 N CA 0.761 53.776 53.050 -0.059 0.000 0.852 135 N CB -0.228 38.239 38.487 -0.034 0.000 1.003 135 N HN 0.378 nan 8.380 nan 0.000 0.424 136 I N 0.988 121.436 120.570 -0.203 0.000 2.094 136 I HA -0.158 4.011 4.170 -0.002 0.000 0.234 136 I C 2.230 178.047 176.117 -0.500 0.000 1.063 136 I CA 0.848 61.924 61.300 -0.375 0.000 1.328 136 I CB -0.654 37.056 38.000 -0.484 0.000 1.058 136 I HN 0.028 nan 8.210 nan 0.000 0.400 137 L N 0.030 121.037 121.223 -0.360 0.000 2.131 137 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 137 L C 2.155 178.842 176.870 -0.304 0.000 1.092 137 L CA 1.354 55.968 54.840 -0.378 0.000 0.759 137 L CB -0.983 40.963 42.059 -0.189 0.000 0.903 137 L HN 0.423 nan 8.230 nan 0.000 0.435 138 G N -2.507 106.193 108.800 -0.166 0.000 3.181 138 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.219 138 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.219 138 G C 0.193 175.134 174.900 0.068 0.000 1.182 138 G CA -0.332 44.759 45.100 -0.015 0.000 0.791 138 G HN 0.600 nan 8.290 nan 0.000 0.537 139 H N 0.132 119.147 119.070 -0.093 0.000 2.496 139 H HA -0.130 4.424 4.556 -0.002 0.000 0.323 139 H C 0.573 175.882 175.328 -0.032 0.000 1.054 139 H CA 1.168 57.172 56.048 -0.074 0.000 1.095 139 H CB -0.978 28.738 29.762 -0.077 0.000 1.595 139 H HN 0.508 nan 8.280 nan 0.000 0.388 140 K N 0.788 121.211 120.400 0.039 0.000 2.358 140 K HA 0.249 4.567 4.320 -0.002 0.000 0.197 140 K C 0.915 177.548 176.600 0.056 0.000 1.025 140 K CA -0.094 56.220 56.287 0.045 0.000 1.104 140 K CB 1.183 33.696 32.500 0.022 0.000 0.855 140 K HN 0.251 nan 8.250 nan 0.000 0.531 141 L N 2.521 123.779 121.223 0.058 0.000 2.331 141 L HA 0.153 4.491 4.340 -0.002 0.000 0.278 141 L C 0.287 177.239 176.870 0.138 0.000 1.106 141 L CA -0.129 54.762 54.840 0.086 0.000 0.824 141 L CB 0.666 42.759 42.059 0.056 0.000 1.142 141 L HN 0.109 nan 8.230 nan 0.000 0.443 142 E N 1.746 122.031 120.200 0.141 0.000 2.354 142 E HA -0.020 4.329 4.350 -0.002 0.000 0.269 142 E C -0.769 175.969 176.600 0.230 0.000 1.036 142 E CA -0.299 56.202 56.400 0.169 0.000 0.876 142 E CB 0.705 30.482 29.700 0.128 0.000 1.009 142 E HN 0.301 nan 8.360 nan 0.000 0.416 143 Y N 5.089 125.465 120.300 0.126 0.000 2.604 143 Y HA -0.003 4.546 4.550 -0.002 0.000 0.341 143 Y C -0.549 175.439 175.900 0.147 0.000 1.249 143 Y CA 0.009 58.196 58.100 0.146 0.000 1.926 143 Y CB -1.022 37.503 38.460 0.108 0.000 1.941 143 Y HN 0.508 nan 8.280 nan 0.000 0.426 144 N N 0.434 119.149 118.700 0.025 0.000 3.364 144 N HA 0.432 5.171 4.740 -0.002 0.000 0.294 144 N C -2.255 173.359 175.510 0.174 0.000 1.562 144 N CA -1.021 52.057 53.050 0.048 0.000 0.862 144 N CB 1.366 39.900 38.487 0.078 0.000 1.691 144 N HN 0.065 nan 8.380 nan 0.000 0.572 145 Y N -1.209 119.081 120.300 -0.016 0.000 2.521 145 Y HA 0.401 4.949 4.550 -0.002 0.000 0.326 145 Y C -1.497 174.401 175.900 -0.004 0.000 1.176 145 Y CA -0.764 57.331 58.100 -0.009 0.000 1.079 145 Y CB 1.593 40.046 38.460 -0.012 0.000 1.341 145 Y HN 0.625 nan 8.280 nan 0.000 0.456 146 N N 1.335 119.966 118.700 -0.116 0.000 2.485 146 N HA 0.472 5.211 4.740 -0.002 0.000 0.280 146 N C -0.942 174.614 175.510 0.076 0.000 1.205 146 N CA -0.587 52.447 53.050 -0.027 0.000 0.959 146 N CB 1.751 40.172 38.487 -0.111 0.000 1.206 146 N HN 0.449 nan 8.380 nan 0.000 0.545 147 S N -1.016 114.727 115.700 0.071 0.000 2.652 147 S HA 0.803 5.272 4.470 -0.002 0.000 0.270 147 S C 0.481 175.123 174.600 0.071 0.000 1.243 147 S CA -0.471 57.792 58.200 0.106 0.000 0.999 147 S CB 1.395 64.651 63.200 0.094 0.000 0.973 147 S HN 0.778 nan 8.310 nan 0.000 0.544 148 G N 0.855 109.711 108.800 0.094 0.000 2.349 148 G HA2 0.380 4.339 3.960 -0.002 0.000 0.294 148 G HA3 0.380 4.339 3.960 -0.002 0.000 0.294 148 G C -2.183 172.737 174.900 0.035 0.000 1.380 148 G CA -1.029 44.098 45.100 0.045 0.000 0.811 148 G HN 0.655 nan 8.290 nan 0.000 0.519 149 N N -1.284 117.366 118.700 -0.083 0.000 2.314 149 N HA 0.621 5.360 4.740 -0.002 0.000 0.304 149 N C -1.132 174.040 175.510 -0.563 0.000 1.073 149 N CA -0.776 52.100 53.050 -0.290 0.000 0.822 149 N CB 3.192 41.291 38.487 -0.646 0.000 1.280 149 N HN 0.308 nan 8.380 nan 0.000 0.489 150 V N 2.479 122.043 119.914 -0.582 0.000 2.409 150 V HA 0.299 4.418 4.120 -0.002 0.000 0.291 150 V C -1.099 174.678 176.094 -0.528 0.000 1.020 150 V CA -0.648 61.299 62.300 -0.589 0.000 0.848 150 V CB 0.353 31.821 31.823 -0.592 0.000 0.990 150 V HN 0.576 nan 8.190 nan 0.000 0.430 151 Y N 5.173 125.491 120.300 0.030 0.000 2.313 151 Y HA 0.622 5.171 4.550 -0.002 0.000 0.332 151 Y C 0.291 176.180 175.900 -0.020 0.000 1.071 151 Y CA -0.503 57.615 58.100 0.029 0.000 1.169 151 Y CB 0.938 39.413 38.460 0.025 0.000 1.192 151 Y HN 0.419 nan 8.280 nan 0.000 0.487 152 I N 5.456 126.018 120.570 -0.013 0.000 2.465 152 I HA 0.525 4.693 4.170 -0.002 0.000 0.291 152 I C -0.546 175.531 176.117 -0.067 0.000 1.014 152 I CA -0.736 60.489 61.300 -0.126 0.000 1.093 152 I CB 1.402 39.168 38.000 -0.390 0.000 1.267 152 I HN 0.588 nan 8.210 nan 0.000 0.431 153 M N 4.286 123.875 119.600 -0.018 0.000 2.631 153 M HA 0.826 5.305 4.480 -0.002 0.000 0.288 153 M C -0.617 175.674 176.300 -0.016 0.000 1.260 153 M CA -0.786 54.522 55.300 0.013 0.000 0.842 153 M CB 1.850 34.471 32.600 0.035 0.000 1.743 153 M HN 0.462 nan 8.290 nan 0.000 0.461 154 A N 0.076 122.900 122.820 0.007 0.000 2.313 154 A HA 0.553 4.871 4.320 -0.002 0.000 0.261 154 A C -0.792 176.777 177.584 -0.026 0.000 1.090 154 A CA -0.112 51.914 52.037 -0.019 0.000 0.807 154 A CB 0.257 19.268 19.000 0.018 0.000 1.055 154 A HN 0.822 nan 8.150 nan 0.000 0.492 155 D N -0.171 120.203 120.400 -0.042 0.000 2.468 155 D HA 0.440 5.078 4.640 -0.002 0.000 0.272 155 D C 1.148 177.445 176.300 -0.005 0.000 1.221 155 D CA 0.355 54.340 54.000 -0.025 0.000 0.860 155 D CB 0.636 41.412 40.800 -0.041 0.000 1.190 155 D HN 0.597 nan 8.370 nan 0.000 0.509 156 K N 1.045 121.450 120.400 0.009 0.000 1.978 156 K HA -0.243 4.076 4.320 -0.002 0.000 0.214 156 K C 2.113 178.726 176.600 0.022 0.000 1.049 156 K CA 2.733 59.031 56.287 0.019 0.000 0.939 156 K CB -1.553 30.960 32.500 0.021 0.000 0.721 156 K HN 0.453 nan 8.250 nan 0.000 0.441 157 Q N 1.114 120.925 119.800 0.019 0.000 2.028 157 Q HA -0.308 4.031 4.340 -0.002 0.000 0.213 157 Q C 2.332 178.347 176.000 0.025 0.000 1.017 157 Q CA 2.919 58.734 55.803 0.021 0.000 0.875 157 Q CB -0.943 nan 28.738 nan 0.000 0.962 157 Q HN 0.846 nan 8.270 nan 0.000 0.413 158 K N -0.008 120.406 120.400 0.024 0.000 2.487 158 K HA 0.101 4.419 4.320 -0.002 0.000 0.192 158 K C 0.754 177.380 176.600 0.044 0.000 1.027 158 K CA 0.291 56.597 56.287 0.032 0.000 1.054 158 K CB 0.339 32.857 32.500 0.031 0.000 0.824 158 K HN 0.599 nan 8.250 nan 0.000 0.510 159 N N 0.123 118.848 118.700 0.042 0.000 2.741 159 N HA -0.161 4.578 4.740 -0.002 0.000 0.250 159 N C -0.382 175.188 175.510 0.100 0.000 1.115 159 N CA 1.066 54.157 53.050 0.068 0.000 0.724 159 N CB -1.111 37.420 38.487 0.073 0.000 1.090 159 N HN 0.436 nan 8.380 nan 0.000 0.558 160 G N -0.917 107.893 108.800 0.017 0.000 3.247 160 G HA2 0.778 4.737 3.960 -0.002 0.000 0.226 160 G HA3 0.778 4.737 3.960 -0.002 0.000 0.226 160 G C -0.448 174.262 174.900 -0.318 0.000 1.220 160 G CA -0.238 44.796 45.100 -0.110 0.000 0.875 160 G HN 0.678 nan 8.290 nan 0.000 0.606 161 I N -3.779 116.509 120.570 -0.470 0.000 2.994 161 I HA 0.822 4.991 4.170 -0.002 0.000 0.306 161 I C -1.073 174.922 176.117 -0.204 0.000 1.195 161 I CA -1.136 59.926 61.300 -0.397 0.000 1.001 161 I CB 2.525 40.127 38.000 -0.664 0.000 1.244 161 I HN 0.263 nan 8.210 nan 0.000 0.437 162 K N 2.788 123.130 120.400 -0.097 0.000 2.376 162 K HA 0.814 5.132 4.320 -0.002 0.000 0.257 162 K C -1.139 175.485 176.600 0.041 0.000 0.939 162 K CA -0.667 55.623 56.287 0.005 0.000 0.809 162 K CB 2.187 34.709 32.500 0.037 0.000 1.121 162 K HN 0.530 nan 8.250 nan 0.000 0.425 163 V N 1.346 121.323 119.914 0.106 0.000 2.656 163 V HA 0.612 4.731 4.120 -0.002 0.000 0.307 163 V C -0.329 175.902 176.094 0.228 0.000 1.051 163 V CA -1.004 61.394 62.300 0.163 0.000 0.893 163 V CB 1.978 33.913 31.823 0.187 0.000 0.999 163 V HN 0.867 nan 8.190 nan 0.000 0.426 164 N N 4.447 123.299 118.700 0.254 0.000 2.310 164 N HA 0.884 5.622 4.740 -0.002 0.000 0.292 164 N C -1.195 174.512 175.510 0.328 0.000 1.049 164 N CA -0.470 52.671 53.050 0.151 0.000 0.849 164 N CB 2.469 40.990 38.487 0.056 0.000 1.532 164 N HN 0.986 nan 8.380 nan 0.000 0.479 165 F N -1.315 118.580 119.950 -0.092 0.000 2.858 165 F HA 0.669 5.194 4.527 -0.002 0.000 0.319 165 F C -1.612 174.141 175.800 -0.079 0.000 1.166 165 F CA -1.183 56.793 58.000 -0.040 0.000 0.899 165 F CB 1.238 40.187 39.000 -0.084 0.000 1.332 165 F HN 0.540 nan 8.300 nan 0.000 0.461 166 K N 2.042 122.454 120.400 0.021 0.000 2.422 166 K HA 0.642 4.961 4.320 -0.002 0.000 0.251 166 K C -1.618 174.977 176.600 -0.009 0.000 0.933 166 K CA -0.853 55.394 56.287 -0.066 0.000 0.798 166 K CB 2.983 35.465 32.500 -0.031 0.000 1.238 166 K HN 0.497 nan 8.250 nan 0.000 0.428 167 I N 2.158 122.692 120.570 -0.059 0.000 2.603 167 I HA 0.378 4.547 4.170 -0.002 0.000 0.300 167 I C -0.401 175.569 176.117 -0.245 0.000 1.017 167 I CA -0.923 60.276 61.300 -0.168 0.000 1.098 167 I CB 1.982 39.867 38.000 -0.192 0.000 1.279 167 I HN 0.482 nan 8.210 nan 0.000 0.437 168 R N 4.560 124.847 120.500 -0.355 0.000 2.320 168 R HA 0.369 4.708 4.340 -0.002 0.000 0.319 168 R C -0.738 175.323 176.300 -0.399 0.000 0.969 168 R CA -0.575 55.365 56.100 -0.265 0.000 0.857 168 R CB 0.931 31.144 30.300 -0.144 0.000 1.160 168 R HN 0.492 nan 8.270 nan 0.000 0.491 169 H N 1.885 120.904 119.070 -0.085 0.000 2.527 169 H HA 0.156 4.710 4.556 -0.002 0.000 0.321 169 H C -0.231 175.080 175.328 -0.029 0.000 1.087 169 H CA -0.441 55.561 56.048 -0.077 0.000 1.337 169 H CB 1.244 31.011 29.762 0.008 0.000 1.440 169 H HN 0.489 nan 8.280 nan 0.000 0.490 170 N N 2.450 121.193 118.700 0.072 0.000 2.520 170 N HA 0.176 4.915 4.740 -0.002 0.000 0.273 170 N C -0.270 175.289 175.510 0.082 0.000 1.155 170 N CA -0.385 52.700 53.050 0.059 0.000 0.967 170 N CB 1.021 39.533 38.487 0.041 0.000 1.092 170 N HN 0.332 nan 8.380 nan 0.000 0.457 171 I N 0.616 121.224 120.570 0.063 0.000 2.566 171 I HA 0.016 4.185 4.170 -0.002 0.000 0.303 171 I C 1.572 177.721 176.117 0.053 0.000 0.983 171 I CA -0.422 60.913 61.300 0.059 0.000 1.235 171 I CB 1.555 39.583 38.000 0.047 0.000 1.386 171 I HN 0.519 nan 8.210 nan 0.000 0.494 172 E N 0.486 120.718 120.200 0.053 0.000 2.396 172 E HA -0.190 4.159 4.350 -0.002 0.000 0.200 172 E C 0.487 177.110 176.600 0.038 0.000 1.023 172 E CA 1.062 57.492 56.400 0.050 0.000 0.857 172 E CB -0.966 28.765 29.700 0.052 0.000 0.775 172 E HN 0.822 nan 8.360 nan 0.000 0.525 173 D N -1.219 119.201 120.400 0.033 0.000 2.368 173 D HA 0.266 4.904 4.640 -0.002 0.000 0.218 173 D C 1.419 177.734 176.300 0.025 0.000 1.112 173 D CA 0.253 54.268 54.000 0.026 0.000 0.834 173 D CB 0.182 40.995 40.800 0.022 0.000 0.953 173 D HN 0.394 nan 8.370 nan 0.000 0.505 174 G N -0.356 108.460 108.800 0.028 0.000 2.258 174 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.233 174 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.233 174 G C 0.505 175.419 174.900 0.022 0.000 1.006 174 G CA 0.210 45.324 45.100 0.024 0.000 0.620 174 G HN 0.538 nan 8.290 nan 0.000 0.511 175 S N -0.966 114.748 115.700 0.024 0.000 2.617 175 S HA 0.627 5.096 4.470 -0.002 0.000 0.259 175 S C 0.170 174.787 174.600 0.029 0.000 1.301 175 S CA 0.389 58.602 58.200 0.023 0.000 0.984 175 S CB 1.469 64.682 63.200 0.022 0.000 0.954 175 S HN 1.064 nan 8.310 nan 0.000 0.572 176 V N 1.963 121.893 119.914 0.028 0.000 2.604 176 V HA 0.511 4.629 4.120 -0.002 0.000 0.305 176 V C -0.852 175.274 176.094 0.053 0.000 1.043 176 V CA -0.581 61.739 62.300 0.034 0.000 0.888 176 V CB 1.942 33.772 31.823 0.011 0.000 0.995 176 V HN 0.895 nan 8.190 nan 0.000 0.429 177 Q N 5.033 124.890 119.800 0.095 0.000 2.325 177 Q HA 0.479 4.818 4.340 -0.002 0.000 0.262 177 Q C -1.264 174.843 176.000 0.178 0.000 0.968 177 Q CA -0.128 55.759 55.803 0.141 0.000 0.877 177 Q CB 1.564 30.407 28.738 0.174 0.000 1.253 177 Q HN 0.765 nan 8.270 nan 0.000 0.448 178 L N 3.041 124.336 121.223 0.120 0.000 2.349 178 L HA 0.712 5.050 4.340 -0.002 0.000 0.275 178 L C -0.850 176.046 176.870 0.043 0.000 1.115 178 L CA -0.358 54.523 54.840 0.069 0.000 0.820 178 L CB 0.892 42.962 42.059 0.019 0.000 1.135 178 L HN 0.899 nan 8.230 nan 0.000 0.445 179 A N 3.956 126.751 122.820 -0.043 0.000 2.410 179 A HA 0.437 4.756 4.320 -0.002 0.000 0.289 179 A C -1.177 176.277 177.584 -0.217 0.000 1.200 179 A CA -0.682 51.175 52.037 -0.300 0.000 0.751 179 A CB 0.728 19.627 19.000 -0.169 0.000 1.161 179 A HN 0.686 nan 8.150 nan 0.000 0.459 180 D N 1.543 121.789 120.400 -0.256 0.000 2.232 180 D HA 0.522 5.161 4.640 -0.002 0.000 0.242 180 D C -0.613 175.451 176.300 -0.393 0.000 1.093 180 D CA 0.551 54.431 54.000 -0.201 0.000 0.845 180 D CB 0.626 41.427 40.800 0.002 0.000 1.124 180 D HN 0.590 nan 8.370 nan 0.000 0.467 181 H N 1.495 120.110 119.070 -0.758 0.000 2.457 181 H HA 0.405 4.960 4.556 -0.002 0.000 0.335 181 H C -0.814 174.014 175.328 -0.834 0.000 1.115 181 H CA -0.338 55.235 56.048 -0.791 0.000 1.219 181 H CB 0.547 29.456 29.762 -1.422 0.000 1.471 181 H HN 0.365 nan 8.280 nan 0.000 0.491 182 Y N 1.176 121.461 120.300 -0.024 0.000 2.364 182 Y HA 0.371 4.919 4.550 -0.002 0.000 0.340 182 Y C -0.044 175.913 175.900 0.095 0.000 0.975 182 Y CA -0.697 57.440 58.100 0.062 0.000 1.089 182 Y CB 1.856 40.374 38.460 0.098 0.000 1.192 182 Y HN 0.543 nan 8.280 nan 0.000 0.454 183 Q N 1.812 121.752 119.800 0.234 0.000 2.284 183 Q HA 0.529 4.867 4.340 -0.002 0.000 0.269 183 Q C -1.882 174.218 176.000 0.166 0.000 1.026 183 Q CA -0.632 55.299 55.803 0.214 0.000 0.831 183 Q CB 2.272 31.174 28.738 0.273 0.000 1.322 183 Q HN 0.590 nan 8.270 nan 0.000 0.419 184 Q N 2.082 121.968 119.800 0.143 0.000 2.365 184 Q HA 0.570 4.908 4.340 -0.002 0.000 0.269 184 Q C -1.647 174.409 176.000 0.094 0.000 1.061 184 Q CA -0.651 55.206 55.803 0.089 0.000 0.816 184 Q CB 2.325 31.113 28.738 0.083 0.000 1.325 184 Q HN 0.821 nan 8.270 nan 0.000 0.446 185 N N 0.250 118.949 118.700 -0.002 0.000 2.346 185 N HA 0.657 5.395 4.740 -0.002 0.000 0.289 185 N C -1.173 174.346 175.510 0.016 0.000 1.027 185 N CA -0.462 52.600 53.050 0.020 0.000 0.864 185 N CB 2.240 40.613 38.487 -0.191 0.000 1.370 185 N HN 0.707 nan 8.380 nan 0.000 0.481 186 T N -1.169 113.519 114.554 0.223 0.000 2.893 186 T HA 0.686 5.034 4.350 -0.002 0.000 0.291 186 T C -3.052 171.882 174.700 0.390 0.000 1.028 186 T CA -2.311 59.946 62.100 0.261 0.000 0.995 186 T CB 2.355 71.324 68.868 0.169 0.000 1.051 186 T HN 0.077 nan 8.240 nan 0.000 0.470 187 P HA 0.470 nan 4.420 nan 0.000 0.286 187 P C 0.645 178.057 177.300 0.187 0.000 1.261 187 P CA -0.810 62.447 63.100 0.261 0.000 0.821 187 P CB 1.060 32.838 31.700 0.130 0.000 1.013 188 I N 0.402 121.070 120.570 0.164 0.000 2.406 188 I HA -0.012 4.156 4.170 -0.002 0.000 0.249 188 I C 1.703 177.867 176.117 0.079 0.000 1.122 188 I CA 0.986 62.354 61.300 0.113 0.000 1.431 188 I CB -0.580 37.476 38.000 0.093 0.000 1.087 188 I HN 0.441 nan 8.210 nan 0.000 0.424 189 G N 0.002 108.842 108.800 0.066 0.000 2.516 189 G HA2 0.238 4.197 3.960 -0.002 0.000 0.276 189 G HA3 0.238 4.197 3.960 -0.002 0.000 0.276 189 G C 0.352 175.279 174.900 0.044 0.000 1.390 189 G CA 0.496 45.624 45.100 0.046 0.000 1.050 189 G HN 0.324 nan 8.290 nan 0.000 0.519 190 D N -1.204 119.215 120.400 0.032 0.000 2.440 190 D HA 0.497 5.136 4.640 -0.002 0.000 0.216 190 D C 1.106 177.418 176.300 0.020 0.000 1.150 190 D CA 0.408 54.425 54.000 0.029 0.000 0.832 190 D CB 0.105 40.920 40.800 0.025 0.000 0.992 190 D HN 0.720 nan 8.370 nan 0.000 0.502 191 G N 0.987 109.797 108.800 0.016 0.000 2.667 191 G HA2 0.486 4.444 3.960 -0.002 0.000 0.250 191 G HA3 0.486 4.444 3.960 -0.002 0.000 0.250 191 G C -2.269 172.630 174.900 -0.002 0.000 1.212 191 G CA -0.525 44.577 45.100 0.003 0.000 0.874 191 G HN 0.250 nan 8.290 nan 0.000 0.561 192 P HA 0.466 nan 4.420 nan 0.000 0.286 192 P C -0.223 177.051 177.300 -0.043 0.000 1.261 192 P CA -0.496 62.593 63.100 -0.017 0.000 0.821 192 P CB 1.598 33.287 31.700 -0.018 0.000 1.013 193 V N -0.555 119.336 119.914 -0.038 0.000 3.156 193 V HA 0.565 4.683 4.120 -0.002 0.000 0.311 193 V C -0.924 175.141 176.094 -0.048 0.000 1.208 193 V CA -1.167 61.082 62.300 -0.086 0.000 1.063 193 V CB 1.694 33.444 31.823 -0.121 0.000 1.098 193 V HN 0.124 nan 8.190 nan 0.000 0.452 194 L N 2.334 123.512 121.223 -0.075 0.000 2.255 194 L HA 0.517 4.856 4.340 -0.002 0.000 0.289 194 L C -0.252 176.661 176.870 0.072 0.000 1.046 194 L CA -0.272 54.545 54.840 -0.039 0.000 0.816 194 L CB 0.590 42.581 42.059 -0.113 0.000 1.197 194 L HN 0.533 nan 8.230 nan 0.000 0.427 195 L N 6.806 128.066 121.223 0.063 0.000 2.265 195 L HA 0.460 4.799 4.340 -0.002 0.000 0.288 195 L C -1.949 174.988 176.870 0.112 0.000 1.058 195 L CA -1.503 53.391 54.840 0.090 0.000 0.809 195 L CB 1.212 43.311 42.059 0.067 0.000 1.179 195 L HN 0.401 nan 8.230 nan 0.000 0.429 196 P HA 0.347 nan 4.420 nan 0.000 0.283 196 P C -0.955 176.548 177.300 0.339 0.000 1.271 196 P CA -0.696 62.649 63.100 0.409 0.000 0.841 196 P CB 1.460 33.428 31.700 0.447 0.000 1.122 197 D N 0.282 120.900 120.400 0.363 0.000 2.411 197 D HA 0.154 4.793 4.640 -0.002 0.000 0.251 197 D C 0.076 176.450 176.300 0.122 0.000 1.201 197 D CA 0.107 54.168 54.000 0.102 0.000 0.996 197 D CB 0.213 41.001 40.800 -0.020 0.000 1.101 197 D HN 0.274 nan 8.370 nan 0.000 0.504 198 N N 1.081 119.841 118.700 0.100 0.000 2.514 198 N HA 0.184 4.923 4.740 -0.002 0.000 0.277 198 N C 0.148 175.777 175.510 0.199 0.000 1.126 198 N CA 0.018 53.152 53.050 0.140 0.000 0.978 198 N CB 0.656 39.202 38.487 0.099 0.000 1.106 198 N HN 0.454 nan 8.380 nan 0.000 0.461 199 H N -0.917 118.184 119.070 0.052 0.000 3.054 199 H HA 0.460 5.015 4.556 -0.002 0.000 0.271 199 H C -1.228 174.201 175.328 0.169 0.000 1.551 199 H CA -0.791 55.283 56.048 0.044 0.000 1.196 199 H CB 0.832 30.491 29.762 -0.172 0.000 1.867 199 H HN 0.553 nan 8.280 nan 0.000 0.637 200 Y N -0.859 119.387 120.300 -0.091 0.000 2.705 200 Y HA 0.698 5.246 4.550 -0.002 0.000 0.332 200 Y C -1.938 173.853 175.900 -0.180 0.000 1.221 200 Y CA -1.440 56.504 58.100 -0.260 0.000 1.059 200 Y CB 1.342 39.576 38.460 -0.376 0.000 1.298 200 Y HN 0.520 nan 8.280 nan 0.000 0.459 201 L N 1.902 123.066 121.223 -0.098 0.000 2.346 201 L HA 0.616 4.955 4.340 -0.002 0.000 0.276 201 L C -0.570 176.310 176.870 0.017 0.000 1.006 201 L CA -0.975 53.787 54.840 -0.130 0.000 0.817 201 L CB 2.146 44.160 42.059 -0.076 0.000 1.272 201 L HN 0.699 nan 8.230 nan 0.000 0.421 202 S N 1.581 117.233 115.700 -0.080 0.000 2.433 202 S HA 0.539 5.008 4.470 -0.002 0.000 0.310 202 S C -1.056 173.506 174.600 -0.065 0.000 1.097 202 S CA -0.335 57.884 58.200 0.032 0.000 1.103 202 S CB 0.421 63.660 63.200 0.064 0.000 0.992 202 S HN 0.239 nan 8.310 nan 0.000 0.469 203 Y N 2.795 123.087 120.300 -0.012 0.000 2.360 203 Y HA 0.451 5.000 4.550 -0.002 0.000 0.337 203 Y C 0.381 176.321 175.900 0.065 0.000 1.039 203 Y CA -0.484 57.623 58.100 0.012 0.000 1.109 203 Y CB 1.334 39.776 38.460 -0.031 0.000 1.201 203 Y HN 0.476 nan 8.280 nan 0.000 0.458 204 Q N 3.029 122.976 119.800 0.246 0.000 2.292 204 Q HA 0.635 4.974 4.340 -0.002 0.000 0.270 204 Q C -1.836 174.304 176.000 0.233 0.000 1.024 204 Q CA -0.601 55.346 55.803 0.240 0.000 0.768 204 Q CB 1.896 30.747 28.738 0.189 0.000 1.250 204 Q HN 0.701 nan 8.270 nan 0.000 0.447 205 S N 1.548 117.362 115.700 0.191 0.000 2.568 205 S HA 0.970 5.438 4.470 -0.002 0.000 0.293 205 S C -1.288 173.362 174.600 0.084 0.000 1.089 205 S CA -0.589 57.663 58.200 0.086 0.000 0.945 205 S CB 1.922 65.084 63.200 -0.062 0.000 1.077 205 S HN 0.820 nan 8.310 nan 0.000 0.485 206 A N 2.087 124.921 122.820 0.023 0.000 2.408 206 A HA 0.720 5.039 4.320 -0.002 0.000 0.295 206 A C -1.206 176.356 177.584 -0.036 0.000 1.040 206 A CA -0.636 51.414 52.037 0.021 0.000 0.707 206 A CB 0.750 19.784 19.000 0.057 0.000 1.235 206 A HN 0.724 nan 8.150 nan 0.000 0.418 207 L N 1.974 123.148 121.223 -0.082 0.000 2.334 207 L HA 0.812 5.151 4.340 -0.002 0.000 0.275 207 L C 0.395 177.264 176.870 -0.002 0.000 1.036 207 L CA -0.475 54.268 54.840 -0.163 0.000 0.807 207 L CB 1.928 43.642 42.059 -0.575 0.000 1.231 207 L HN 0.947 nan 8.230 nan 0.000 0.438 208 S N 0.775 116.547 115.700 0.121 0.000 2.727 208 S HA 0.691 5.159 4.470 -0.002 0.000 0.278 208 S C -1.300 173.407 174.600 0.179 0.000 1.186 208 S CA -1.123 57.206 58.200 0.214 0.000 0.836 208 S CB 2.297 65.559 63.200 0.104 0.000 1.186 208 S HN 0.273 nan 8.310 nan 0.000 0.499 209 K N 0.799 121.261 120.400 0.104 0.000 2.281 209 K HA 0.642 4.961 4.320 -0.002 0.000 0.242 209 K C -1.625 175.093 176.600 0.197 0.000 0.971 209 K CA -0.838 55.482 56.287 0.055 0.000 0.834 209 K CB 1.226 33.713 32.500 -0.022 0.000 1.181 209 K HN 0.714 nan 8.250 nan 0.000 0.435 210 D N 2.684 123.353 120.400 0.450 0.000 2.454 210 D HA 0.229 4.867 4.640 -0.002 0.000 0.225 210 D C -1.642 174.684 176.300 0.043 0.000 1.081 210 D CA -2.196 51.881 54.000 0.130 0.000 0.864 210 D CB 1.200 41.958 40.800 -0.071 0.000 1.040 210 D HN 0.072 nan 8.370 nan 0.000 0.517 211 P HA -0.223 nan 4.420 nan 0.000 0.218 211 P C 0.984 178.277 177.300 -0.012 0.000 1.152 211 P CA 1.679 64.787 63.100 0.014 0.000 0.857 211 P CB 0.021 31.724 31.700 0.006 0.000 0.787 212 N N -0.479 118.196 118.700 -0.041 0.000 2.395 212 N HA -0.057 4.682 4.740 -0.002 0.000 0.175 212 N C 0.971 176.425 175.510 -0.093 0.000 1.029 212 N CA 0.260 53.276 53.050 -0.057 0.000 0.897 212 N CB -0.549 37.906 38.487 -0.054 0.000 0.991 212 N HN 0.246 nan 8.380 nan 0.000 0.441 213 E N 0.882 120.980 120.200 -0.171 0.000 2.351 213 E HA 0.109 4.458 4.350 -0.002 0.000 0.266 213 E C 0.673 177.176 176.600 -0.162 0.000 1.031 213 E CA 0.075 56.310 56.400 -0.275 0.000 0.911 213 E CB 0.703 29.991 29.700 -0.687 0.000 0.986 213 E HN 0.417 nan 8.360 nan 0.000 0.446 214 K N 3.575 123.922 120.400 -0.089 0.000 2.137 214 K HA 0.068 4.387 4.320 -0.002 0.000 0.202 214 K C 0.389 177.005 176.600 0.026 0.000 1.052 214 K CA 0.394 56.669 56.287 -0.019 0.000 0.961 214 K CB 0.121 32.613 32.500 -0.014 0.000 0.741 214 K HN 0.420 nan 8.250 nan 0.000 0.452 215 R N 1.893 122.401 120.500 0.013 0.000 2.734 215 R HA -0.020 4.319 4.340 -0.002 0.000 0.266 215 R C -0.049 176.389 176.300 0.230 0.000 1.044 215 R CA -0.263 55.889 56.100 0.087 0.000 1.128 215 R CB 0.184 30.523 30.300 0.065 0.000 1.010 215 R HN 0.021 nan 8.270 nan 0.000 0.461 216 D N 2.042 122.597 120.400 0.259 0.000 2.493 216 D HA -0.023 4.616 4.640 -0.002 0.000 0.240 216 D C -0.327 176.311 176.300 0.563 0.000 1.142 216 D CA 1.006 55.237 54.000 0.385 0.000 0.872 216 D CB 0.386 41.373 40.800 0.311 0.000 1.173 216 D HN 0.575 nan 8.370 nan 0.000 0.467 217 H N 1.068 120.299 119.070 0.268 0.000 2.876 217 H HA 0.379 4.934 4.556 -0.002 0.000 0.284 217 H C -1.771 173.042 175.328 -0.859 0.000 1.445 217 H CA -1.044 54.906 56.048 -0.164 0.000 1.141 217 H CB 0.386 30.091 29.762 -0.095 0.000 1.816 217 H HN 0.441 nan 8.280 nan 0.000 0.511 218 M N 2.246 121.229 119.600 -1.027 0.000 2.238 218 M HA 0.444 4.923 4.480 -0.002 0.000 0.278 218 M C -2.083 174.117 176.300 -0.168 0.000 1.040 218 M CA -0.732 54.090 55.300 -0.796 0.000 0.969 218 M CB 1.943 33.937 32.600 -1.010 0.000 1.694 218 M HN 0.342 nan 8.290 nan 0.000 0.472 219 V N 5.453 125.329 119.914 -0.063 0.000 2.406 219 V HA 0.463 4.582 4.120 -0.002 0.000 0.272 219 V C -0.690 175.411 176.094 0.012 0.000 1.043 219 V CA -0.572 61.728 62.300 0.000 0.000 0.915 219 V CB 1.246 33.084 31.823 0.024 0.000 0.988 219 V HN 0.769 nan 8.190 nan 0.000 0.466 220 L N 7.000 128.239 121.223 0.026 0.000 2.349 220 L HA 0.733 5.072 4.340 -0.002 0.000 0.278 220 L C -1.002 175.842 176.870 -0.042 0.000 0.996 220 L CA -0.291 54.565 54.840 0.026 0.000 0.825 220 L CB 1.591 43.751 42.059 0.169 0.000 1.243 220 L HN 0.603 nan 8.230 nan 0.000 0.412 221 L N 5.095 126.271 121.223 -0.078 0.000 2.329 221 L HA 0.769 5.108 4.340 -0.002 0.000 0.279 221 L C -0.912 175.841 176.870 -0.195 0.000 1.014 221 L CA 0.199 54.942 54.840 -0.162 0.000 0.814 221 L CB 1.603 43.570 42.059 -0.153 0.000 1.257 221 L HN 0.850 nan 8.230 nan 0.000 0.424 222 E N 3.289 123.283 120.200 -0.343 0.000 2.352 222 E HA 0.446 4.795 4.350 -0.002 0.000 0.280 222 E C -1.945 174.381 176.600 -0.455 0.000 0.930 222 E CA -0.662 55.579 56.400 -0.264 0.000 0.765 222 E CB 1.365 31.048 29.700 -0.028 0.000 1.219 222 E HN 0.377 nan 8.360 nan 0.000 0.434 223 F N 1.593 121.537 119.950 -0.010 0.000 2.493 223 F HA 0.543 5.068 4.527 -0.002 0.000 0.329 223 F C -0.670 175.029 175.800 -0.168 0.000 1.126 223 F CA -0.789 57.180 58.000 -0.051 0.000 0.937 223 F CB 2.325 41.314 39.000 -0.018 0.000 1.146 223 F HN 0.289 nan 8.300 nan 0.000 0.442 224 V N 1.944 121.830 119.914 -0.046 0.000 2.569 224 V HA 0.642 4.761 4.120 -0.002 0.000 0.301 224 V C -0.498 175.473 176.094 -0.205 0.000 1.044 224 V CA -0.666 61.429 62.300 -0.342 0.000 0.874 224 V CB 2.083 33.459 31.823 -0.746 0.000 1.002 224 V HN 0.800 nan 8.190 nan 0.000 0.424 225 T N 2.794 117.210 114.554 -0.231 0.000 2.893 225 T HA 0.830 5.178 4.350 -0.002 0.000 0.293 225 T C -0.256 174.252 174.700 -0.320 0.000 1.027 225 T CA -0.005 61.969 62.100 -0.210 0.000 0.988 225 T CB 1.806 70.598 68.868 -0.128 0.000 1.043 225 T HN 1.167 nan 8.240 nan 0.000 0.461 226 A N 2.477 125.023 122.820 -0.458 0.000 2.340 226 A HA 0.918 5.237 4.320 -0.002 0.000 0.268 226 A C 0.489 177.744 177.584 -0.548 0.000 1.100 226 A CA -0.026 51.622 52.037 -0.649 0.000 0.803 226 A CB 0.096 18.255 19.000 -1.402 0.000 1.043 226 A HN 1.718 nan 8.150 nan 0.000 0.488 227 A N -0.013 122.406 122.820 -0.668 0.000 2.534 227 A HA 0.795 5.114 4.320 -0.002 0.000 0.300 227 A C 0.615 177.780 177.584 -0.698 0.000 1.223 227 A CA 0.009 51.662 52.037 -0.641 0.000 0.666 227 A CB -0.039 18.563 19.000 -0.663 0.000 1.316 227 A HN 2.660 nan 8.150 nan 0.000 0.468 228 G N -1.183 107.436 108.800 -0.302 0.000 2.132 228 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.228 228 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.228 228 G C -0.064 174.868 174.900 0.053 0.000 1.000 228 G CA 0.540 45.687 45.100 0.078 0.000 0.693 228 G HN 1.219 nan 8.290 nan 0.000 0.515 229 I N 0.000 120.576 120.570 0.009 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.325 61.300 0.042 0.000 1.566 229 I CB 0.000 37.943 38.000 -0.095 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494